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 -157:sc= 0.173 USER MOD Set 1.2: B 29 CYS SG : rot -110:sc= -1.38 USER MOD Set 1.3: B 32 LYS NZ :NH3+ -179:sc= -0.12 (180deg=-0.124) USER MOD Set 1.4: B 34 HIS : no HE2:sc= -0.671 K(o=-0.55,f=-1.2) USER MOD Set 1.5: B 39 CYS SG : rot -142:sc= 0.599 USER MOD Set 1.6: B 41 LYS NZ :NH3+ 177:sc= 0.85 (180deg=0.836) USER MOD Single : B 25 GLN : amide:sc= -0.473 X(o=-0.47,f=-0.052) USER MOD Single : B 28 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ -156:sc= 0.769 (180deg=0.46) USER MOD Single : B 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 42 LYS NZ :NH3+ 155:sc= 0.675 (180deg=0.341) USER MOD ----------------------------------------------------------------- ATOM 311 N ARG B 23 8.538 2.919 1.301 1.00 0.00 N ATOM 312 CA ARG B 23 7.666 3.876 1.972 1.00 0.00 C ATOM 313 C ARG B 23 6.882 4.708 0.951 1.00 0.00 C ATOM 314 O ARG B 23 5.745 5.092 1.189 1.00 0.00 O ATOM 315 CB ARG B 23 8.495 4.785 2.894 1.00 0.00 C ATOM 316 CG ARG B 23 9.473 4.044 3.819 1.00 0.00 C ATOM 317 CD ARG B 23 8.787 2.887 4.546 1.00 0.00 C ATOM 318 NE ARG B 23 9.633 2.308 5.593 1.00 0.00 N ATOM 319 CZ ARG B 23 9.176 1.452 6.522 1.00 0.00 C ATOM 320 NH1 ARG B 23 7.955 0.908 6.415 1.00 0.00 N ATOM 321 NH2 ARG B 23 9.928 1.165 7.592 1.00 0.00 N ATOM 0 HA ARG B 23 6.946 3.326 2.578 1.00 0.00 H new ATOM 0 HB2 ARG B 23 9.059 5.486 2.279 1.00 0.00 H new ATOM 0 HB3 ARG B 23 7.814 5.376 3.507 1.00 0.00 H new ATOM 0 HG2 ARG B 23 10.311 3.663 3.235 1.00 0.00 H new ATOM 0 HG3 ARG B 23 9.885 4.741 4.549 1.00 0.00 H new ATOM 0 HD2 ARG B 23 7.856 3.240 4.989 1.00 0.00 H new ATOM 0 HD3 ARG B 23 8.524 2.113 3.825 1.00 0.00 H new ATOM 0 HE ARG B 23 10.619 2.568 5.618 1.00 0.00 H new ATOM 0 HH11 ARG B 23 7.360 1.143 5.620 1.00 0.00 H new ATOM 0 HH12 ARG B 23 7.621 0.260 7.128 1.00 0.00 H new ATOM 0 HH21 ARG B 23 10.846 1.596 7.701 1.00 0.00 H new ATOM 0 HH22 ARG B 23 9.583 0.515 8.299 1.00 0.00 H new ATOM 335 N ASP B 24 7.498 4.952 -0.202 1.00 0.00 N ATOM 336 CA ASP B 24 6.969 5.654 -1.355 1.00 0.00 C ATOM 337 C ASP B 24 5.598 5.142 -1.819 1.00 0.00 C ATOM 338 O ASP B 24 4.775 5.953 -2.242 1.00 0.00 O ATOM 339 CB ASP B 24 7.979 5.509 -2.501 1.00 0.00 C ATOM 340 CG ASP B 24 9.376 6.008 -2.135 1.00 0.00 C ATOM 341 OD1 ASP B 24 10.026 5.331 -1.308 1.00 0.00 O ATOM 342 OD2 ASP B 24 9.799 7.029 -2.719 1.00 0.00 O ATOM 0 H ASP B 24 8.455 4.637 -0.361 1.00 0.00 H new ATOM 0 HA ASP B 24 6.821 6.694 -1.066 1.00 0.00 H new ATOM 0 HB2 ASP B 24 8.039 4.461 -2.794 1.00 0.00 H new ATOM 0 HB3 ASP B 24 7.618 6.062 -3.368 1.00 0.00 H new ATOM 347 N GLN B 25 5.358 3.819 -1.788 1.00 0.00 N ATOM 348 CA GLN B 25 4.181 3.223 -2.426 1.00 0.00 C ATOM 349 C GLN B 25 3.579 2.039 -1.658 1.00 0.00 C ATOM 350 O GLN B 25 4.083 1.632 -0.612 1.00 0.00 O ATOM 351 CB GLN B 25 4.550 2.830 -3.866 1.00 0.00 C ATOM 352 CG GLN B 25 5.562 1.677 -3.919 1.00 0.00 C ATOM 353 CD GLN B 25 5.738 1.150 -5.340 1.00 0.00 C ATOM 354 OE1 GLN B 25 6.567 1.653 -6.094 1.00 0.00 O ATOM 355 NE2 GLN B 25 4.960 0.128 -5.712 1.00 0.00 N ATOM 0 H GLN B 25 5.968 3.145 -1.326 1.00 0.00 H new ATOM 0 HA GLN B 25 3.392 3.975 -2.425 1.00 0.00 H new ATOM 0 HB2 GLN B 25 3.647 2.541 -4.403 1.00 0.00 H new ATOM 0 HB3 GLN B 25 4.964 3.697 -4.381 1.00 0.00 H new ATOM 0 HG2 GLN B 25 6.523 2.018 -3.535 1.00 0.00 H new ATOM 0 HG3 GLN B 25 5.228 0.868 -3.269 1.00 0.00 H new ATOM 0 HE21 GLN B 25 4.283 -0.263 -5.057 1.00 0.00 H new ATOM 0 HE22 GLN B 25 5.044 -0.261 -6.651 1.00 0.00 H new ATOM 364 N CYS B 26 2.488 1.489 -2.214 1.00 0.00 N ATOM 365 CA CYS B 26 1.736 0.364 -1.672 1.00 0.00 C ATOM 366 C CYS B 26 2.573 -0.912 -1.631 1.00 0.00 C ATOM 367 O CYS B 26 3.579 -1.034 -2.329 1.00 0.00 O ATOM 368 CB CYS B 26 0.442 0.167 -2.480 1.00 0.00 C ATOM 369 SG CYS B 26 -0.704 -1.087 -1.828 1.00 0.00 S ATOM 0 H CYS B 26 2.096 1.836 -3.089 1.00 0.00 H new ATOM 0 HA CYS B 26 1.471 0.592 -0.639 1.00 0.00 H new ATOM 0 HB2 CYS B 26 -0.082 1.121 -2.532 1.00 0.00 H new ATOM 0 HB3 CYS B 26 0.709 -0.106 -3.501 1.00 0.00 H new ATOM 0 HG CYS B 26 -1.477 -1.508 -2.785 1.00 0.00 H new ATOM 374 N ALA B 27 2.139 -1.852 -0.788 1.00 0.00 N ATOM 375 CA ALA B 27 2.773 -3.138 -0.564 1.00 0.00 C ATOM 376 C ALA B 27 1.882 -4.299 -1.007 1.00 0.00 C ATOM 377 O ALA B 27 2.377 -5.322 -1.474 1.00 0.00 O ATOM 378 CB ALA B 27 3.118 -3.247 0.919 1.00 0.00 C ATOM 0 H ALA B 27 1.300 -1.725 -0.222 1.00 0.00 H new ATOM 0 HA ALA B 27 3.679 -3.201 -1.166 1.00 0.00 H new ATOM 0 HB1 ALA B 27 3.596 -4.207 1.112 1.00 0.00 H new ATOM 0 HB2 ALA B 27 3.798 -2.441 1.195 1.00 0.00 H new ATOM 0 HB3 ALA B 27 2.206 -3.171 1.511 1.00 0.00 H new ATOM 384 N TYR B 28 0.567 -4.142 -0.849 1.00 0.00 N ATOM 385 CA TYR B 28 -0.434 -5.147 -1.164 1.00 0.00 C ATOM 386 C TYR B 28 -0.523 -5.378 -2.668 1.00 0.00 C ATOM 387 O TYR B 28 -0.492 -6.515 -3.137 1.00 0.00 O ATOM 388 CB TYR B 28 -1.778 -4.640 -0.642 1.00 0.00 C ATOM 389 CG TYR B 28 -2.896 -5.664 -0.680 1.00 0.00 C ATOM 390 CD1 TYR B 28 -2.970 -6.671 0.299 1.00 0.00 C ATOM 391 CD2 TYR B 28 -3.871 -5.607 -1.693 1.00 0.00 C ATOM 392 CE1 TYR B 28 -4.057 -7.562 0.313 1.00 0.00 C ATOM 393 CE2 TYR B 28 -4.950 -6.507 -1.689 1.00 0.00 C ATOM 394 CZ TYR B 28 -5.056 -7.470 -0.673 1.00 0.00 C ATOM 395 OH TYR B 28 -6.127 -8.314 -0.646 1.00 0.00 O ATOM 0 H TYR B 28 0.162 -3.280 -0.485 1.00 0.00 H new ATOM 0 HA TYR B 28 -0.163 -6.095 -0.698 1.00 0.00 H new ATOM 0 HB2 TYR B 28 -1.649 -4.300 0.386 1.00 0.00 H new ATOM 0 HB3 TYR B 28 -2.077 -3.772 -1.230 1.00 0.00 H new ATOM 0 HD1 TYR B 28 -2.190 -6.760 1.041 1.00 0.00 H new ATOM 0 HD2 TYR B 28 -3.790 -4.868 -2.477 1.00 0.00 H new ATOM 0 HE1 TYR B 28 -4.125 -8.318 1.081 1.00 0.00 H new ATOM 0 HE2 TYR B 28 -5.697 -6.458 -2.467 1.00 0.00 H new ATOM 0 HH TYR B 28 -6.721 -8.113 -1.399 1.00 0.00 H new ATOM 405 N CYS B 29 -0.644 -4.267 -3.398 1.00 0.00 N ATOM 406 CA CYS B 29 -0.908 -4.197 -4.831 1.00 0.00 C ATOM 407 C CYS B 29 0.168 -3.386 -5.557 1.00 0.00 C ATOM 408 O CYS B 29 0.311 -3.515 -6.772 1.00 0.00 O ATOM 409 CB CYS B 29 -2.307 -3.623 -5.082 1.00 0.00 C ATOM 410 SG CYS B 29 -2.468 -1.818 -5.091 1.00 0.00 S ATOM 0 H CYS B 29 -0.555 -3.342 -2.978 1.00 0.00 H new ATOM 0 HA CYS B 29 -0.874 -5.208 -5.237 1.00 0.00 H new ATOM 0 HB2 CYS B 29 -2.660 -3.999 -6.042 1.00 0.00 H new ATOM 0 HB3 CYS B 29 -2.977 -4.019 -4.319 1.00 0.00 H new ATOM 0 HG CYS B 29 -3.123 -1.435 -4.035 1.00 0.00 H new ATOM 415 N LYS B 30 0.953 -2.597 -4.806 1.00 0.00 N ATOM 416 CA LYS B 30 2.107 -1.866 -5.316 1.00 0.00 C ATOM 417 C LYS B 30 1.708 -0.895 -6.442 1.00 0.00 C ATOM 418 O LYS B 30 2.431 -0.753 -7.426 1.00 0.00 O ATOM 419 CB LYS B 30 3.244 -2.823 -5.741 1.00 0.00 C ATOM 420 CG LYS B 30 3.583 -3.997 -4.802 1.00 0.00 C ATOM 421 CD LYS B 30 2.587 -5.165 -4.847 1.00 0.00 C ATOM 422 CE LYS B 30 3.162 -6.494 -4.345 1.00 0.00 C ATOM 423 NZ LYS B 30 2.095 -7.492 -4.147 1.00 0.00 N ATOM 0 H LYS B 30 0.794 -2.452 -3.809 1.00 0.00 H new ATOM 0 HA LYS B 30 2.498 -1.258 -4.500 1.00 0.00 H new ATOM 0 HB2 LYS B 30 2.986 -3.237 -6.716 1.00 0.00 H new ATOM 0 HB3 LYS B 30 4.148 -2.230 -5.876 1.00 0.00 H new ATOM 0 HG2 LYS B 30 4.574 -4.373 -5.056 1.00 0.00 H new ATOM 0 HG3 LYS B 30 3.637 -3.623 -3.780 1.00 0.00 H new ATOM 0 HD2 LYS B 30 1.714 -4.908 -4.246 1.00 0.00 H new ATOM 0 HD3 LYS B 30 2.241 -5.295 -5.872 1.00 0.00 H new ATOM 0 HE2 LYS B 30 3.890 -6.873 -5.062 1.00 0.00 H new ATOM 0 HE3 LYS B 30 3.693 -6.333 -3.407 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 2.408 -8.203 -3.456 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 1.239 -7.019 -3.794 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 1.884 -7.959 -5.052 1.00 0.00 H new ATOM 437 N GLU B 31 0.553 -0.234 -6.290 1.00 0.00 N ATOM 438 CA GLU B 31 -0.049 0.657 -7.275 1.00 0.00 C ATOM 439 C GLU B 31 0.189 2.108 -6.853 1.00 0.00 C ATOM 440 O GLU B 31 0.410 2.384 -5.673 1.00 0.00 O ATOM 441 CB GLU B 31 -1.545 0.335 -7.346 1.00 0.00 C ATOM 442 CG GLU B 31 -2.281 0.907 -8.559 1.00 0.00 C ATOM 443 CD GLU B 31 -3.781 0.669 -8.415 1.00 0.00 C ATOM 444 OE1 GLU B 31 -4.431 1.533 -7.785 1.00 0.00 O ATOM 445 OE2 GLU B 31 -4.251 -0.380 -8.907 1.00 0.00 O ATOM 0 H GLU B 31 -0.006 -0.313 -5.440 1.00 0.00 H new ATOM 0 HA GLU B 31 0.395 0.518 -8.261 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -1.667 -0.748 -7.346 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -2.024 0.710 -6.441 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -2.080 1.975 -8.647 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -1.915 0.437 -9.472 1.00 0.00 H new ATOM 452 N LYS B 32 0.090 3.023 -7.826 1.00 0.00 N ATOM 453 CA LYS B 32 0.097 4.462 -7.697 1.00 0.00 C ATOM 454 C LYS B 32 0.984 4.995 -6.564 1.00 0.00 C ATOM 455 O LYS B 32 2.205 4.874 -6.644 1.00 0.00 O ATOM 456 CB LYS B 32 -1.361 4.942 -7.712 1.00 0.00 C ATOM 457 CG LYS B 32 -2.325 4.281 -6.705 1.00 0.00 C ATOM 458 CD LYS B 32 -3.775 4.703 -6.975 1.00 0.00 C ATOM 459 CE LYS B 32 -4.085 6.151 -6.572 1.00 0.00 C ATOM 460 NZ LYS B 32 -3.952 6.373 -5.120 1.00 0.00 N ATOM 0 H LYS B 32 -0.004 2.738 -8.801 1.00 0.00 H new ATOM 0 HA LYS B 32 0.601 4.912 -8.553 1.00 0.00 H new ATOM 0 HB2 LYS B 32 -1.366 6.017 -7.531 1.00 0.00 H new ATOM 0 HB3 LYS B 32 -1.759 4.786 -8.715 1.00 0.00 H new ATOM 0 HG2 LYS B 32 -2.239 3.196 -6.772 1.00 0.00 H new ATOM 0 HG3 LYS B 32 -2.044 4.561 -5.690 1.00 0.00 H new ATOM 0 HD2 LYS B 32 -3.988 4.578 -8.037 1.00 0.00 H new ATOM 0 HD3 LYS B 32 -4.445 4.034 -6.434 1.00 0.00 H new ATOM 0 HE2 LYS B 32 -3.412 6.825 -7.103 1.00 0.00 H new ATOM 0 HE3 LYS B 32 -5.099 6.403 -6.884 1.00 0.00 H new ATOM 0 HZ1 LYS B 32 -4.188 7.361 -4.897 1.00 0.00 H new ATOM 0 HZ2 LYS B 32 -4.600 5.739 -4.611 1.00 0.00 H new ATOM 0 HZ3 LYS B 32 -2.974 6.176 -4.827 1.00 0.00 H new ATOM 474 N GLY B 33 0.385 5.602 -5.535 1.00 0.00 N ATOM 475 CA GLY B 33 1.100 6.231 -4.437 1.00 0.00 C ATOM 476 C GLY B 33 0.310 6.197 -3.130 1.00 0.00 C ATOM 477 O GLY B 33 0.619 6.969 -2.224 1.00 0.00 O ATOM 0 H GLY B 33 -0.629 5.667 -5.447 1.00 0.00 H new ATOM 0 HA2 GLY B 33 2.056 5.727 -4.294 1.00 0.00 H new ATOM 0 HA3 GLY B 33 1.322 7.266 -4.697 1.00 0.00 H new ATOM 481 N HIS B 34 -0.693 5.311 -3.014 1.00 0.00 N ATOM 482 CA HIS B 34 -1.338 5.044 -1.733 1.00 0.00 C ATOM 483 C HIS B 34 -0.473 4.014 -0.992 1.00 0.00 C ATOM 484 O HIS B 34 0.639 3.719 -1.429 1.00 0.00 O ATOM 485 CB HIS B 34 -2.808 4.625 -1.922 1.00 0.00 C ATOM 486 CG HIS B 34 -3.015 3.302 -2.615 1.00 0.00 C ATOM 487 ND1 HIS B 34 -3.660 3.129 -3.818 1.00 0.00 N ATOM 488 CD2 HIS B 34 -2.672 2.034 -2.251 1.00 0.00 C ATOM 489 CE1 HIS B 34 -3.607 1.813 -4.093 1.00 0.00 C ATOM 490 NE2 HIS B 34 -3.018 1.046 -3.162 1.00 0.00 N ATOM 0 H HIS B 34 -1.069 4.772 -3.794 1.00 0.00 H new ATOM 0 HA HIS B 34 -1.398 5.943 -1.120 1.00 0.00 H new ATOM 0 HB2 HIS B 34 -3.286 4.583 -0.943 1.00 0.00 H new ATOM 0 HB3 HIS B 34 -3.319 5.400 -2.493 1.00 0.00 H new ATOM 0 HD1 HIS B 34 -4.093 3.855 -4.389 1.00 0.00 H new ATOM 0 HD2 HIS B 34 -2.168 1.814 -1.322 1.00 0.00 H new ATOM 0 HE1 HIS B 34 -4.013 1.400 -5.005 1.00 0.00 H new ATOM 498 N TRP B 35 -0.964 3.474 0.127 1.00 0.00 N ATOM 499 CA TRP B 35 -0.196 2.578 0.983 1.00 0.00 C ATOM 500 C TRP B 35 -0.944 1.281 1.284 1.00 0.00 C ATOM 501 O TRP B 35 -2.133 1.190 1.015 1.00 0.00 O ATOM 502 CB TRP B 35 0.191 3.343 2.247 1.00 0.00 C ATOM 503 CG TRP B 35 1.653 3.448 2.509 1.00 0.00 C ATOM 504 CD1 TRP B 35 2.641 3.498 1.589 1.00 0.00 C ATOM 505 CD2 TRP B 35 2.309 3.524 3.797 1.00 0.00 C ATOM 506 NE1 TRP B 35 3.860 3.477 2.220 1.00 0.00 N ATOM 507 CE2 TRP B 35 3.715 3.514 3.587 1.00 0.00 C ATOM 508 CE3 TRP B 35 1.853 3.635 5.124 1.00 0.00 C ATOM 509 CZ2 TRP B 35 4.625 3.554 4.644 1.00 0.00 C ATOM 510 CZ3 TRP B 35 2.757 3.706 6.191 1.00 0.00 C ATOM 511 CH2 TRP B 35 4.139 3.634 5.955 1.00 0.00 C ATOM 0 H TRP B 35 -1.911 3.650 0.463 1.00 0.00 H new ATOM 0 HA TRP B 35 0.709 2.262 0.464 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -0.222 4.350 2.183 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -0.280 2.859 3.102 1.00 0.00 H new ATOM 0 HD1 TRP B 35 2.494 3.547 0.520 1.00 0.00 H new ATOM 0 HE1 TRP B 35 4.758 3.439 1.737 1.00 0.00 H new ATOM 0 HE3 TRP B 35 0.792 3.666 5.322 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 5.688 3.524 4.454 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 2.389 3.817 7.200 1.00 0.00 H new ATOM 0 HH2 TRP B 35 4.829 3.640 6.786 1.00 0.00 H new ATOM 522 N ALA B 36 -0.261 0.278 1.855 1.00 0.00 N ATOM 523 CA ALA B 36 -0.865 -0.995 2.240 1.00 0.00 C ATOM 524 C ALA B 36 -1.826 -0.745 3.403 1.00 0.00 C ATOM 525 O ALA B 36 -2.822 -1.442 3.584 1.00 0.00 O ATOM 526 CB ALA B 36 0.244 -1.986 2.606 1.00 0.00 C ATOM 0 H ALA B 36 0.736 0.334 2.062 1.00 0.00 H new ATOM 0 HA ALA B 36 -1.434 -1.429 1.418 1.00 0.00 H new ATOM 0 HB1 ALA B 36 -0.200 -2.939 2.895 1.00 0.00 H new ATOM 0 HB2 ALA B 36 0.897 -2.136 1.746 1.00 0.00 H new ATOM 0 HB3 ALA B 36 0.826 -1.590 3.438 1.00 0.00 H new ATOM 532 N LYS B 37 -1.503 0.308 4.155 1.00 0.00 N ATOM 533 CA LYS B 37 -2.277 0.955 5.184 1.00 0.00 C ATOM 534 C LYS B 37 -3.651 1.436 4.685 1.00 0.00 C ATOM 535 O LYS B 37 -4.613 1.440 5.450 1.00 0.00 O ATOM 536 CB LYS B 37 -1.419 2.146 5.618 1.00 0.00 C ATOM 537 CG LYS B 37 -1.861 2.718 6.949 1.00 0.00 C ATOM 538 CD LYS B 37 -1.052 3.979 7.276 1.00 0.00 C ATOM 539 CE LYS B 37 -1.493 4.611 8.592 1.00 0.00 C ATOM 540 NZ LYS B 37 -0.793 5.886 8.838 1.00 0.00 N ATOM 0 H LYS B 37 -0.599 0.765 4.036 1.00 0.00 H new ATOM 0 HA LYS B 37 -2.498 0.264 5.997 1.00 0.00 H new ATOM 0 HB2 LYS B 37 -0.377 1.834 5.687 1.00 0.00 H new ATOM 0 HB3 LYS B 37 -1.469 2.924 4.856 1.00 0.00 H new ATOM 0 HG2 LYS B 37 -2.924 2.957 6.916 1.00 0.00 H new ATOM 0 HG3 LYS B 37 -1.726 1.976 7.736 1.00 0.00 H new ATOM 0 HD2 LYS B 37 0.007 3.727 7.331 1.00 0.00 H new ATOM 0 HD3 LYS B 37 -1.166 4.703 6.469 1.00 0.00 H new ATOM 0 HE2 LYS B 37 -2.569 4.783 8.572 1.00 0.00 H new ATOM 0 HE3 LYS B 37 -1.295 3.921 9.413 1.00 0.00 H new ATOM 0 HZ1 LYS B 37 -1.115 6.290 9.740 1.00 0.00 H new ATOM 0 HZ2 LYS B 37 0.232 5.717 8.881 1.00 0.00 H new ATOM 0 HZ3 LYS B 37 -1.002 6.551 8.066 1.00 0.00 H new ATOM 554 N ASP B 38 -3.725 1.874 3.421 1.00 0.00 N ATOM 555 CA ASP B 38 -4.862 2.578 2.826 1.00 0.00 C ATOM 556 C ASP B 38 -5.538 1.814 1.680 1.00 0.00 C ATOM 557 O ASP B 38 -6.689 2.106 1.353 1.00 0.00 O ATOM 558 CB ASP B 38 -4.335 3.905 2.254 1.00 0.00 C ATOM 559 CG ASP B 38 -5.463 4.796 1.744 1.00 0.00 C ATOM 560 OD1 ASP B 38 -6.259 5.247 2.595 1.00 0.00 O ATOM 561 OD2 ASP B 38 -5.526 4.996 0.512 1.00 0.00 O ATOM 0 H ASP B 38 -2.960 1.740 2.760 1.00 0.00 H new ATOM 0 HA ASP B 38 -5.609 2.706 3.610 1.00 0.00 H new ATOM 0 HB2 ASP B 38 -3.775 4.435 3.025 1.00 0.00 H new ATOM 0 HB3 ASP B 38 -3.640 3.698 1.440 1.00 0.00 H new ATOM 566 N CYS B 39 -4.810 0.876 1.062 1.00 0.00 N ATOM 567 CA CYS B 39 -5.118 0.196 -0.184 1.00 0.00 C ATOM 568 C CYS B 39 -6.596 -0.179 -0.330 1.00 0.00 C ATOM 569 O CYS B 39 -7.106 -0.914 0.510 1.00 0.00 O ATOM 570 CB CYS B 39 -4.215 -1.032 -0.299 1.00 0.00 C ATOM 571 SG CYS B 39 -4.346 -1.929 -1.864 1.00 0.00 S ATOM 0 H CYS B 39 -3.926 0.555 1.456 1.00 0.00 H new ATOM 0 HA CYS B 39 -4.925 0.888 -1.004 1.00 0.00 H new ATOM 0 HB2 CYS B 39 -3.180 -0.718 -0.162 1.00 0.00 H new ATOM 0 HB3 CYS B 39 -4.451 -1.716 0.516 1.00 0.00 H new ATOM 0 HG CYS B 39 -4.263 -3.207 -1.640 1.00 0.00 H new ATOM 576 N PRO B 40 -7.288 0.313 -1.374 1.00 0.00 N ATOM 577 CA PRO B 40 -8.700 0.054 -1.619 1.00 0.00 C ATOM 578 C PRO B 40 -8.948 -1.341 -2.210 1.00 0.00 C ATOM 579 O PRO B 40 -10.087 -1.803 -2.212 1.00 0.00 O ATOM 580 CB PRO B 40 -9.128 1.147 -2.601 1.00 0.00 C ATOM 581 CG PRO B 40 -7.868 1.359 -3.436 1.00 0.00 C ATOM 582 CD PRO B 40 -6.756 1.190 -2.406 1.00 0.00 C ATOM 0 HA PRO B 40 -9.271 0.072 -0.691 1.00 0.00 H new ATOM 0 HB2 PRO B 40 -9.972 0.832 -3.214 1.00 0.00 H new ATOM 0 HB3 PRO B 40 -9.431 2.059 -2.086 1.00 0.00 H new ATOM 0 HG2 PRO B 40 -7.788 0.630 -4.242 1.00 0.00 H new ATOM 0 HG3 PRO B 40 -7.848 2.347 -3.896 1.00 0.00 H new ATOM 0 HD2 PRO B 40 -5.865 0.758 -2.862 1.00 0.00 H new ATOM 0 HD3 PRO B 40 -6.465 2.153 -1.986 1.00 0.00 H new ATOM 590 N LYS B 41 -7.900 -2.011 -2.709 1.00 0.00 N ATOM 591 CA LYS B 41 -7.971 -3.382 -3.197 1.00 0.00 C ATOM 592 C LYS B 41 -8.194 -4.286 -1.982 1.00 0.00 C ATOM 593 O LYS B 41 -9.086 -5.132 -1.962 1.00 0.00 O ATOM 594 CB LYS B 41 -6.666 -3.767 -3.924 1.00 0.00 C ATOM 595 CG LYS B 41 -6.072 -2.698 -4.856 1.00 0.00 C ATOM 596 CD LYS B 41 -6.828 -2.519 -6.177 1.00 0.00 C ATOM 597 CE LYS B 41 -6.211 -3.341 -7.316 1.00 0.00 C ATOM 598 NZ LYS B 41 -4.896 -2.811 -7.730 1.00 0.00 N ATOM 0 H LYS B 41 -6.968 -1.603 -2.783 1.00 0.00 H new ATOM 0 HA LYS B 41 -8.786 -3.492 -3.912 1.00 0.00 H new ATOM 0 HB2 LYS B 41 -5.918 -4.023 -3.174 1.00 0.00 H new ATOM 0 HB3 LYS B 41 -6.852 -4.668 -4.509 1.00 0.00 H new ATOM 0 HG2 LYS B 41 -6.054 -1.744 -4.329 1.00 0.00 H new ATOM 0 HG3 LYS B 41 -5.037 -2.960 -5.076 1.00 0.00 H new ATOM 0 HD2 LYS B 41 -7.868 -2.814 -6.041 1.00 0.00 H new ATOM 0 HD3 LYS B 41 -6.830 -1.464 -6.452 1.00 0.00 H new ATOM 0 HE2 LYS B 41 -6.100 -4.377 -6.997 1.00 0.00 H new ATOM 0 HE3 LYS B 41 -6.887 -3.341 -8.171 1.00 0.00 H new ATOM 0 HZ1 LYS B 41 -4.491 -3.424 -8.466 1.00 0.00 H new ATOM 0 HZ2 LYS B 41 -5.013 -1.849 -8.106 1.00 0.00 H new ATOM 0 HZ3 LYS B 41 -4.257 -2.787 -6.909 1.00 0.00 H new ATOM 612 N LYS B 42 -7.374 -4.043 -0.957 1.00 0.00 N ATOM 613 CA LYS B 42 -7.456 -4.573 0.383 1.00 0.00 C ATOM 614 C LYS B 42 -8.594 -3.872 1.137 1.00 0.00 C ATOM 615 O LYS B 42 -9.050 -2.806 0.726 1.00 0.00 O ATOM 616 CB LYS B 42 -6.106 -4.234 1.031 1.00 0.00 C ATOM 617 CG LYS B 42 -5.825 -4.834 2.407 1.00 0.00 C ATOM 618 CD LYS B 42 -4.476 -4.299 2.889 1.00 0.00 C ATOM 619 CE LYS B 42 -4.176 -4.765 4.312 1.00 0.00 C ATOM 620 NZ LYS B 42 -2.922 -4.167 4.792 1.00 0.00 N ATOM 0 H LYS B 42 -6.575 -3.418 -1.064 1.00 0.00 H new ATOM 0 HA LYS B 42 -7.655 -5.644 0.398 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -5.315 -4.556 0.354 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -6.033 -3.150 1.113 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -6.614 -4.565 3.109 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -5.806 -5.922 2.351 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -3.686 -4.638 2.218 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -4.480 -3.210 2.853 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -4.996 -4.486 4.974 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -4.101 -5.852 4.338 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -2.932 -4.126 5.831 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -2.118 -4.746 4.476 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -2.827 -3.205 4.409 1.00 0.00 H new