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 -148:sc= -0.0437 USER MOD Set 1.2: B 29 CYS SG : rot -115:sc= -0.483 USER MOD Set 1.3: B 34 HIS :FLIP no HD1:sc= -0.534 F(o=-1.5,f=-0.69) USER MOD Set 1.4: B 39 CYS SG : rot -147:sc= 0.367 USER MOD Single : B 25 GLN :FLIP amide:sc= -0.296 F(o=-0.94,f=-0.3) USER MOD Single : B 28 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ 175:sc= -0.0301 (180deg=-0.0878) USER MOD Single : B 32 LYS NZ :NH3+ 171:sc= 1.17 (180deg=0.854) USER MOD Single : B 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 42 LYS NZ :NH3+ -176:sc= 0.5 (180deg=0.489) USER MOD ----------------------------------------------------------------- ATOM 311 N ARG B 23 9.652 2.847 0.116 1.00 0.00 N ATOM 312 CA ARG B 23 9.289 3.811 1.130 1.00 0.00 C ATOM 313 C ARG B 23 8.136 4.661 0.597 1.00 0.00 C ATOM 314 O ARG B 23 7.064 4.666 1.184 1.00 0.00 O ATOM 315 CB ARG B 23 10.541 4.631 1.460 1.00 0.00 C ATOM 316 CG ARG B 23 10.404 5.404 2.767 1.00 0.00 C ATOM 317 CD ARG B 23 10.408 4.466 3.986 1.00 0.00 C ATOM 318 NE ARG B 23 10.759 5.168 5.227 1.00 0.00 N ATOM 319 CZ ARG B 23 11.955 5.691 5.547 1.00 0.00 C ATOM 320 NH1 ARG B 23 13.024 5.483 4.766 1.00 0.00 N ATOM 321 NH2 ARG B 23 12.078 6.430 6.659 1.00 0.00 N ATOM 0 HA ARG B 23 8.943 3.343 2.051 1.00 0.00 H new ATOM 0 HB2 ARG B 23 11.401 3.965 1.524 1.00 0.00 H new ATOM 0 HB3 ARG B 23 10.739 5.330 0.647 1.00 0.00 H new ATOM 0 HG2 ARG B 23 11.223 6.118 2.855 1.00 0.00 H new ATOM 0 HG3 ARG B 23 9.479 5.980 2.754 1.00 0.00 H new ATOM 0 HD2 ARG B 23 9.424 4.010 4.095 1.00 0.00 H new ATOM 0 HD3 ARG B 23 11.117 3.656 3.816 1.00 0.00 H new ATOM 0 HE ARG B 23 10.017 5.269 5.919 1.00 0.00 H new ATOM 0 HH11 ARG B 23 12.935 4.923 3.918 1.00 0.00 H new ATOM 0 HH12 ARG B 23 13.927 5.885 5.019 1.00 0.00 H new ATOM 0 HH21 ARG B 23 11.267 6.592 7.256 1.00 0.00 H new ATOM 0 HH22 ARG B 23 12.983 6.830 6.908 1.00 0.00 H new ATOM 335 N ASP B 24 8.368 5.348 -0.526 1.00 0.00 N ATOM 336 CA ASP B 24 7.448 6.213 -1.250 1.00 0.00 C ATOM 337 C ASP B 24 6.137 5.527 -1.652 1.00 0.00 C ATOM 338 O ASP B 24 5.054 6.015 -1.333 1.00 0.00 O ATOM 339 CB ASP B 24 8.173 6.711 -2.508 1.00 0.00 C ATOM 340 CG ASP B 24 7.288 7.630 -3.345 1.00 0.00 C ATOM 341 OD1 ASP B 24 7.189 8.819 -2.973 1.00 0.00 O ATOM 342 OD2 ASP B 24 6.725 7.123 -4.339 1.00 0.00 O ATOM 0 H ASP B 24 9.279 5.306 -0.984 1.00 0.00 H new ATOM 0 HA ASP B 24 7.164 7.029 -0.585 1.00 0.00 H new ATOM 0 HB2 ASP B 24 9.079 7.243 -2.219 1.00 0.00 H new ATOM 0 HB3 ASP B 24 8.483 5.857 -3.111 1.00 0.00 H new ATOM 347 N GLN B 25 6.242 4.428 -2.407 1.00 0.00 N ATOM 348 CA GLN B 25 5.097 3.803 -3.066 1.00 0.00 C ATOM 349 C GLN B 25 4.349 2.809 -2.171 1.00 0.00 C ATOM 350 O GLN B 25 4.860 2.407 -1.124 1.00 0.00 O ATOM 351 CB GLN B 25 5.551 3.190 -4.400 1.00 0.00 C ATOM 352 CG GLN B 25 6.634 2.110 -4.271 1.00 0.00 C ATOM 353 CD GLN B 25 6.953 1.492 -5.634 1.00 0.00 C ATOM 354 OE1 GLN B 25 6.831 0.170 -5.759 1.00 0.00 O flip ATOM 355 NE2 GLN B 25 7.315 2.202 -6.570 1.00 0.00 N flip ATOM 0 H GLN B 25 7.126 3.948 -2.577 1.00 0.00 H new ATOM 0 HA GLN B 25 4.359 4.577 -3.274 1.00 0.00 H new ATOM 0 HB2 GLN B 25 4.684 2.759 -4.900 1.00 0.00 H new ATOM 0 HB3 GLN B 25 5.926 3.987 -5.042 1.00 0.00 H new ATOM 0 HG2 GLN B 25 7.538 2.545 -3.844 1.00 0.00 H new ATOM 0 HG3 GLN B 25 6.298 1.333 -3.584 1.00 0.00 H new ATOM 0 HE21 GLN B 25 7.399 3.211 -6.442 1.00 0.00 H new ATOM 0 HE22 GLN B 25 7.532 1.783 -7.474 1.00 0.00 H new ATOM 364 N CYS B 26 3.130 2.422 -2.594 1.00 0.00 N ATOM 365 CA CYS B 26 2.291 1.432 -1.916 1.00 0.00 C ATOM 366 C CYS B 26 3.049 0.114 -1.751 1.00 0.00 C ATOM 367 O CYS B 26 4.076 -0.118 -2.389 1.00 0.00 O ATOM 368 CB CYS B 26 0.923 1.278 -2.631 1.00 0.00 C ATOM 369 SG CYS B 26 -0.249 0.033 -1.973 1.00 0.00 S ATOM 0 H CYS B 26 2.697 2.801 -3.436 1.00 0.00 H new ATOM 0 HA CYS B 26 2.061 1.783 -0.910 1.00 0.00 H new ATOM 0 HB2 CYS B 26 0.426 2.248 -2.615 1.00 0.00 H new ATOM 0 HB3 CYS B 26 1.117 1.036 -3.676 1.00 0.00 H new ATOM 0 HG CYS B 26 -0.963 -0.448 -2.947 1.00 0.00 H new ATOM 374 N ALA B 27 2.553 -0.724 -0.842 1.00 0.00 N ATOM 375 CA ALA B 27 3.131 -2.011 -0.495 1.00 0.00 C ATOM 376 C ALA B 27 2.254 -3.163 -0.978 1.00 0.00 C ATOM 377 O ALA B 27 2.753 -4.171 -1.473 1.00 0.00 O ATOM 378 CB ALA B 27 3.324 -2.061 1.018 1.00 0.00 C ATOM 0 H ALA B 27 1.708 -0.513 -0.311 1.00 0.00 H new ATOM 0 HA ALA B 27 4.095 -2.123 -0.992 1.00 0.00 H new ATOM 0 HB1 ALA B 27 3.758 -3.021 1.298 1.00 0.00 H new ATOM 0 HB2 ALA B 27 3.993 -1.257 1.326 1.00 0.00 H new ATOM 0 HB3 ALA B 27 2.360 -1.940 1.512 1.00 0.00 H new ATOM 384 N TYR B 28 0.940 -3.006 -0.820 1.00 0.00 N ATOM 385 CA TYR B 28 -0.058 -4.015 -1.128 1.00 0.00 C ATOM 386 C TYR B 28 -0.100 -4.307 -2.626 1.00 0.00 C ATOM 387 O TYR B 28 -0.197 -5.459 -3.043 1.00 0.00 O ATOM 388 CB TYR B 28 -1.414 -3.484 -0.664 1.00 0.00 C ATOM 389 CG TYR B 28 -2.496 -4.543 -0.606 1.00 0.00 C ATOM 390 CD1 TYR B 28 -2.526 -5.457 0.463 1.00 0.00 C ATOM 391 CD2 TYR B 28 -3.451 -4.642 -1.635 1.00 0.00 C ATOM 392 CE1 TYR B 28 -3.457 -6.508 0.467 1.00 0.00 C ATOM 393 CE2 TYR B 28 -4.385 -5.693 -1.630 1.00 0.00 C ATOM 394 CZ TYR B 28 -4.367 -6.643 -0.595 1.00 0.00 C ATOM 395 OH TYR B 28 -5.231 -7.698 -0.626 1.00 0.00 O ATOM 0 H TYR B 28 0.533 -2.142 -0.462 1.00 0.00 H new ATOM 0 HA TYR B 28 0.191 -4.946 -0.619 1.00 0.00 H new ATOM 0 HB2 TYR B 28 -1.301 -3.039 0.324 1.00 0.00 H new ATOM 0 HB3 TYR B 28 -1.732 -2.688 -1.338 1.00 0.00 H new ATOM 0 HD1 TYR B 28 -1.831 -5.350 1.283 1.00 0.00 H new ATOM 0 HD2 TYR B 28 -3.466 -3.910 -2.429 1.00 0.00 H new ATOM 0 HE1 TYR B 28 -3.474 -7.212 1.286 1.00 0.00 H new ATOM 0 HE2 TYR B 28 -5.116 -5.770 -2.421 1.00 0.00 H new ATOM 0 HH TYR B 28 -5.791 -7.639 -1.428 1.00 0.00 H new ATOM 405 N CYS B 29 -0.058 -3.228 -3.411 1.00 0.00 N ATOM 406 CA CYS B 29 -0.240 -3.219 -4.857 1.00 0.00 C ATOM 407 C CYS B 29 0.763 -2.300 -5.567 1.00 0.00 C ATOM 408 O CYS B 29 0.950 -2.413 -6.778 1.00 0.00 O ATOM 409 CB CYS B 29 -1.685 -2.834 -5.179 1.00 0.00 C ATOM 410 SG CYS B 29 -2.080 -1.063 -5.181 1.00 0.00 S ATOM 0 H CYS B 29 0.112 -2.295 -3.034 1.00 0.00 H new ATOM 0 HA CYS B 29 -0.043 -4.222 -5.236 1.00 0.00 H new ATOM 0 HB2 CYS B 29 -1.933 -3.238 -6.160 1.00 0.00 H new ATOM 0 HB3 CYS B 29 -2.336 -3.326 -4.457 1.00 0.00 H new ATOM 0 HG CYS B 29 -2.928 -0.806 -4.229 1.00 0.00 H new ATOM 415 N LYS B 30 1.440 -1.428 -4.807 1.00 0.00 N ATOM 416 CA LYS B 30 2.504 -0.555 -5.287 1.00 0.00 C ATOM 417 C LYS B 30 2.055 0.412 -6.387 1.00 0.00 C ATOM 418 O LYS B 30 2.852 0.761 -7.254 1.00 0.00 O ATOM 419 CB LYS B 30 3.762 -1.346 -5.677 1.00 0.00 C ATOM 420 CG LYS B 30 4.191 -2.416 -4.660 1.00 0.00 C ATOM 421 CD LYS B 30 3.689 -3.841 -4.918 1.00 0.00 C ATOM 422 CE LYS B 30 4.134 -4.428 -6.260 1.00 0.00 C ATOM 423 NZ LYS B 30 5.584 -4.299 -6.483 1.00 0.00 N ATOM 0 H LYS B 30 1.251 -1.312 -3.811 1.00 0.00 H new ATOM 0 HA LYS B 30 2.772 0.079 -4.442 1.00 0.00 H new ATOM 0 HB2 LYS B 30 3.587 -1.828 -6.639 1.00 0.00 H new ATOM 0 HB3 LYS B 30 4.586 -0.646 -5.816 1.00 0.00 H new ATOM 0 HG2 LYS B 30 5.280 -2.438 -4.626 1.00 0.00 H new ATOM 0 HG3 LYS B 30 3.848 -2.106 -3.673 1.00 0.00 H new ATOM 0 HD2 LYS B 30 4.041 -4.489 -4.116 1.00 0.00 H new ATOM 0 HD3 LYS B 30 2.600 -3.844 -4.876 1.00 0.00 H new ATOM 0 HE2 LYS B 30 3.856 -5.481 -6.301 1.00 0.00 H new ATOM 0 HE3 LYS B 30 3.600 -3.926 -7.067 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 5.844 -4.786 -7.364 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 5.836 -3.293 -6.556 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 6.097 -4.727 -5.686 1.00 0.00 H new ATOM 437 N GLU B 31 0.795 0.863 -6.343 1.00 0.00 N ATOM 438 CA GLU B 31 0.223 1.708 -7.384 1.00 0.00 C ATOM 439 C GLU B 31 0.760 3.138 -7.413 1.00 0.00 C ATOM 440 O GLU B 31 1.555 3.566 -6.578 1.00 0.00 O ATOM 441 CB GLU B 31 -1.318 1.716 -7.328 1.00 0.00 C ATOM 442 CG GLU B 31 -1.918 0.865 -8.453 1.00 0.00 C ATOM 443 CD GLU B 31 -1.869 1.493 -9.845 1.00 0.00 C ATOM 444 OE1 GLU B 31 -0.747 1.717 -10.351 1.00 0.00 O ATOM 445 OE2 GLU B 31 -2.963 1.709 -10.408 1.00 0.00 O ATOM 0 H GLU B 31 0.149 0.649 -5.583 1.00 0.00 H new ATOM 0 HA GLU B 31 0.549 1.247 -8.317 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -1.651 1.335 -6.363 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -1.682 2.740 -7.409 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -1.392 -0.089 -8.484 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -2.957 0.648 -8.207 1.00 0.00 H new ATOM 452 N LYS B 32 0.246 3.843 -8.423 1.00 0.00 N ATOM 453 CA LYS B 32 0.347 5.228 -8.784 1.00 0.00 C ATOM 454 C LYS B 32 0.721 6.195 -7.657 1.00 0.00 C ATOM 455 O LYS B 32 1.879 6.602 -7.576 1.00 0.00 O ATOM 456 CB LYS B 32 -1.035 5.534 -9.361 1.00 0.00 C ATOM 457 CG LYS B 32 -1.182 5.076 -10.815 1.00 0.00 C ATOM 458 CD LYS B 32 -2.669 4.916 -11.156 1.00 0.00 C ATOM 459 CE LYS B 32 -2.876 4.411 -12.588 1.00 0.00 C ATOM 460 NZ LYS B 32 -2.337 3.052 -12.771 1.00 0.00 N ATOM 0 H LYS B 32 -0.341 3.360 -9.103 1.00 0.00 H new ATOM 0 HA LYS B 32 1.175 5.380 -9.476 1.00 0.00 H new ATOM 0 HB2 LYS B 32 -1.795 5.045 -8.752 1.00 0.00 H new ATOM 0 HB3 LYS B 32 -1.220 6.607 -9.302 1.00 0.00 H new ATOM 0 HG2 LYS B 32 -0.721 5.803 -11.484 1.00 0.00 H new ATOM 0 HG3 LYS B 32 -0.661 4.130 -10.964 1.00 0.00 H new ATOM 0 HD2 LYS B 32 -3.129 4.219 -10.455 1.00 0.00 H new ATOM 0 HD3 LYS B 32 -3.175 5.873 -11.032 1.00 0.00 H new ATOM 0 HE2 LYS B 32 -3.940 4.415 -12.825 1.00 0.00 H new ATOM 0 HE3 LYS B 32 -2.391 5.092 -13.287 1.00 0.00 H new ATOM 0 HZ1 LYS B 32 -2.628 2.685 -13.700 1.00 0.00 H new ATOM 0 HZ2 LYS B 32 -1.299 3.081 -12.720 1.00 0.00 H new ATOM 0 HZ3 LYS B 32 -2.704 2.429 -12.023 1.00 0.00 H new ATOM 474 N GLY B 33 -0.255 6.610 -6.837 1.00 0.00 N ATOM 475 CA GLY B 33 -0.066 7.704 -5.894 1.00 0.00 C ATOM 476 C GLY B 33 -0.878 7.557 -4.612 1.00 0.00 C ATOM 477 O GLY B 33 -1.543 8.500 -4.189 1.00 0.00 O ATOM 0 H GLY B 33 -1.187 6.196 -6.814 1.00 0.00 H new ATOM 0 HA2 GLY B 33 0.991 7.772 -5.638 1.00 0.00 H new ATOM 0 HA3 GLY B 33 -0.337 8.641 -6.380 1.00 0.00 H new ATOM 481 N HIS B 34 -0.797 6.378 -3.990 1.00 0.00 N ATOM 482 CA HIS B 34 -1.292 6.140 -2.639 1.00 0.00 C ATOM 483 C HIS B 34 -0.282 5.242 -1.917 1.00 0.00 C ATOM 484 O HIS B 34 0.807 4.989 -2.433 1.00 0.00 O ATOM 485 CB HIS B 34 -2.737 5.603 -2.624 1.00 0.00 C ATOM 486 CG HIS B 34 -2.906 4.203 -3.158 1.00 0.00 C ATOM 487 ND1 HIS B 34 -2.386 3.013 -2.738 1.00 0.00 N flip ATOM 488 CD2 HIS B 34 -3.698 3.850 -4.228 1.00 0.00 C flip ATOM 489 CE1 HIS B 34 -2.778 1.905 -3.468 1.00 0.00 C flip ATOM 490 NE2 HIS B 34 -3.544 2.522 -4.383 1.00 0.00 N flip ATOM 0 H HIS B 34 -0.379 5.553 -4.420 1.00 0.00 H new ATOM 0 HA HIS B 34 -1.367 7.082 -2.095 1.00 0.00 H new ATOM 0 HB2 HIS B 34 -3.108 5.631 -1.599 1.00 0.00 H new ATOM 0 HB3 HIS B 34 -3.364 6.276 -3.209 1.00 0.00 H new ATOM 0 HD2 HIS B 34 -4.317 4.506 -4.822 1.00 0.00 H new ATOM 0 HE1 HIS B 34 -2.540 0.859 -3.341 1.00 0.00 H new ATOM 0 HE2 HIS B 34 -3.983 2.014 -5.150 1.00 0.00 H new ATOM 498 N TRP B 35 -0.641 4.772 -0.719 1.00 0.00 N ATOM 499 CA TRP B 35 0.217 3.976 0.142 1.00 0.00 C ATOM 500 C TRP B 35 -0.517 2.745 0.668 1.00 0.00 C ATOM 501 O TRP B 35 -1.726 2.636 0.494 1.00 0.00 O ATOM 502 CB TRP B 35 0.725 4.894 1.257 1.00 0.00 C ATOM 503 CG TRP B 35 2.177 4.797 1.577 1.00 0.00 C ATOM 504 CD1 TRP B 35 3.172 4.518 0.710 1.00 0.00 C ATOM 505 CD2 TRP B 35 2.820 5.013 2.858 1.00 0.00 C ATOM 506 NE1 TRP B 35 4.369 4.467 1.380 1.00 0.00 N ATOM 507 CE2 TRP B 35 4.214 4.770 2.714 1.00 0.00 C ATOM 508 CE3 TRP B 35 2.365 5.432 4.120 1.00 0.00 C ATOM 509 CZ2 TRP B 35 5.105 4.874 3.790 1.00 0.00 C ATOM 510 CZ3 TRP B 35 3.235 5.510 5.215 1.00 0.00 C ATOM 511 CH2 TRP B 35 4.604 5.241 5.048 1.00 0.00 C ATOM 0 H TRP B 35 -1.563 4.943 -0.317 1.00 0.00 H new ATOM 0 HA TRP B 35 1.070 3.583 -0.412 1.00 0.00 H new ATOM 0 HB2 TRP B 35 0.503 5.925 0.980 1.00 0.00 H new ATOM 0 HB3 TRP B 35 0.159 4.678 2.163 1.00 0.00 H new ATOM 0 HD1 TRP B 35 3.046 4.359 -0.351 1.00 0.00 H new ATOM 0 HE1 TRP B 35 5.261 4.234 0.944 1.00 0.00 H new ATOM 0 HE3 TRP B 35 1.326 5.699 4.248 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 6.158 4.675 3.654 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 2.853 5.777 6.189 1.00 0.00 H new ATOM 0 HH2 TRP B 35 5.274 5.317 5.892 1.00 0.00 H new ATOM 522 N ALA B 36 0.195 1.814 1.317 1.00 0.00 N ATOM 523 CA ALA B 36 -0.424 0.608 1.863 1.00 0.00 C ATOM 524 C ALA B 36 -1.398 1.016 2.963 1.00 0.00 C ATOM 525 O ALA B 36 -2.519 0.516 3.038 1.00 0.00 O ATOM 526 CB ALA B 36 0.639 -0.364 2.366 1.00 0.00 C ATOM 0 H ALA B 36 1.201 1.877 1.475 1.00 0.00 H new ATOM 0 HA ALA B 36 -0.978 0.084 1.084 1.00 0.00 H new ATOM 0 HB1 ALA B 36 0.156 -1.255 2.768 1.00 0.00 H new ATOM 0 HB2 ALA B 36 1.293 -0.647 1.541 1.00 0.00 H new ATOM 0 HB3 ALA B 36 1.228 0.114 3.149 1.00 0.00 H new ATOM 532 N LYS B 37 -0.954 1.994 3.758 1.00 0.00 N ATOM 533 CA LYS B 37 -1.712 2.748 4.740 1.00 0.00 C ATOM 534 C LYS B 37 -3.027 3.304 4.163 1.00 0.00 C ATOM 535 O LYS B 37 -3.961 3.552 4.921 1.00 0.00 O ATOM 536 CB LYS B 37 -0.772 3.845 5.264 1.00 0.00 C ATOM 537 CG LYS B 37 -1.463 5.105 5.779 1.00 0.00 C ATOM 538 CD LYS B 37 -0.540 5.926 6.691 1.00 0.00 C ATOM 539 CE LYS B 37 -1.112 7.325 6.942 1.00 0.00 C ATOM 540 NZ LYS B 37 -0.250 8.114 7.843 1.00 0.00 N ATOM 0 H LYS B 37 0.020 2.296 3.723 1.00 0.00 H new ATOM 0 HA LYS B 37 -2.035 2.107 5.560 1.00 0.00 H new ATOM 0 HB2 LYS B 37 -0.167 3.428 6.069 1.00 0.00 H new ATOM 0 HB3 LYS B 37 -0.088 4.127 4.464 1.00 0.00 H new ATOM 0 HG2 LYS B 37 -1.779 5.718 4.935 1.00 0.00 H new ATOM 0 HG3 LYS B 37 -2.364 4.828 6.327 1.00 0.00 H new ATOM 0 HD2 LYS B 37 -0.408 5.408 7.641 1.00 0.00 H new ATOM 0 HD3 LYS B 37 0.446 6.010 6.234 1.00 0.00 H new ATOM 0 HE2 LYS B 37 -1.222 7.849 5.992 1.00 0.00 H new ATOM 0 HE3 LYS B 37 -2.108 7.238 7.375 1.00 0.00 H new ATOM 0 HZ1 LYS B 37 -0.669 9.054 7.989 1.00 0.00 H new ATOM 0 HZ2 LYS B 37 -0.166 7.626 8.758 1.00 0.00 H new ATOM 0 HZ3 LYS B 37 0.693 8.218 7.418 1.00 0.00 H new ATOM 554 N ASP B 38 -3.097 3.513 2.841 1.00 0.00 N ATOM 555 CA ASP B 38 -4.203 4.152 2.146 1.00 0.00 C ATOM 556 C ASP B 38 -4.705 3.306 0.961 1.00 0.00 C ATOM 557 O ASP B 38 -5.309 3.852 0.041 1.00 0.00 O ATOM 558 CB ASP B 38 -3.668 5.499 1.642 1.00 0.00 C ATOM 559 CG ASP B 38 -4.774 6.449 1.191 1.00 0.00 C ATOM 560 OD1 ASP B 38 -5.562 6.863 2.068 1.00 0.00 O ATOM 561 OD2 ASP B 38 -4.821 6.744 -0.023 1.00 0.00 O ATOM 0 H ASP B 38 -2.350 3.227 2.209 1.00 0.00 H new ATOM 0 HA ASP B 38 -5.052 4.272 2.818 1.00 0.00 H new ATOM 0 HB2 ASP B 38 -3.090 5.974 2.435 1.00 0.00 H new ATOM 0 HB3 ASP B 38 -2.985 5.324 0.810 1.00 0.00 H new ATOM 566 N CYS B 39 -4.446 1.991 0.928 1.00 0.00 N ATOM 567 CA CYS B 39 -4.714 1.216 -0.278 1.00 0.00 C ATOM 568 C CYS B 39 -6.214 0.912 -0.398 1.00 0.00 C ATOM 569 O CYS B 39 -6.787 0.330 0.523 1.00 0.00 O ATOM 570 CB CYS B 39 -3.883 -0.064 -0.291 1.00 0.00 C ATOM 571 SG CYS B 39 -3.940 -1.002 -1.843 1.00 0.00 S ATOM 0 H CYS B 39 -4.060 1.457 1.707 1.00 0.00 H new ATOM 0 HA CYS B 39 -4.422 1.808 -1.145 1.00 0.00 H new ATOM 0 HB2 CYS B 39 -2.845 0.193 -0.077 1.00 0.00 H new ATOM 0 HB3 CYS B 39 -4.225 -0.709 0.518 1.00 0.00 H new ATOM 0 HG CYS B 39 -3.854 -2.273 -1.585 1.00 0.00 H new ATOM 576 N PRO B 40 -6.861 1.293 -1.513 1.00 0.00 N ATOM 577 CA PRO B 40 -8.276 1.069 -1.753 1.00 0.00 C ATOM 578 C PRO B 40 -8.566 -0.386 -2.141 1.00 0.00 C ATOM 579 O PRO B 40 -9.672 -0.871 -1.912 1.00 0.00 O ATOM 580 CB PRO B 40 -8.631 2.045 -2.866 1.00 0.00 C ATOM 581 CG PRO B 40 -7.365 2.077 -3.716 1.00 0.00 C ATOM 582 CD PRO B 40 -6.264 1.943 -2.667 1.00 0.00 C ATOM 0 HA PRO B 40 -8.878 1.236 -0.860 1.00 0.00 H new ATOM 0 HB2 PRO B 40 -9.493 1.705 -3.440 1.00 0.00 H new ATOM 0 HB3 PRO B 40 -8.878 3.031 -2.473 1.00 0.00 H new ATOM 0 HG2 PRO B 40 -7.340 1.261 -4.438 1.00 0.00 H new ATOM 0 HG3 PRO B 40 -7.278 3.005 -4.281 1.00 0.00 H new ATOM 0 HD2 PRO B 40 -5.431 1.356 -3.054 1.00 0.00 H new ATOM 0 HD3 PRO B 40 -5.866 2.921 -2.397 1.00 0.00 H new ATOM 590 N LYS B 41 -7.579 -1.078 -2.726 1.00 0.00 N ATOM 591 CA LYS B 41 -7.699 -2.459 -3.167 1.00 0.00 C ATOM 592 C LYS B 41 -7.789 -3.416 -1.982 1.00 0.00 C ATOM 593 O LYS B 41 -8.415 -4.469 -2.089 1.00 0.00 O ATOM 594 CB LYS B 41 -6.498 -2.843 -4.035 1.00 0.00 C ATOM 595 CG LYS B 41 -6.269 -1.852 -5.183 1.00 0.00 C ATOM 596 CD LYS B 41 -5.259 -2.405 -6.195 1.00 0.00 C ATOM 597 CE LYS B 41 -5.855 -3.481 -7.110 1.00 0.00 C ATOM 598 NZ LYS B 41 -4.820 -4.070 -7.975 1.00 0.00 N ATOM 0 H LYS B 41 -6.658 -0.677 -2.906 1.00 0.00 H new ATOM 0 HA LYS B 41 -8.617 -2.540 -3.749 1.00 0.00 H new ATOM 0 HB2 LYS B 41 -5.604 -2.889 -3.414 1.00 0.00 H new ATOM 0 HB3 LYS B 41 -6.653 -3.841 -4.445 1.00 0.00 H new ATOM 0 HG2 LYS B 41 -7.215 -1.646 -5.684 1.00 0.00 H new ATOM 0 HG3 LYS B 41 -5.907 -0.905 -4.783 1.00 0.00 H new ATOM 0 HD2 LYS B 41 -4.880 -1.586 -6.806 1.00 0.00 H new ATOM 0 HD3 LYS B 41 -4.407 -2.823 -5.658 1.00 0.00 H new ATOM 0 HE2 LYS B 41 -6.317 -4.262 -6.506 1.00 0.00 H new ATOM 0 HE3 LYS B 41 -6.643 -3.045 -7.724 1.00 0.00 H new ATOM 0 HZ1 LYS B 41 -5.249 -4.795 -8.585 1.00 0.00 H new ATOM 0 HZ2 LYS B 41 -4.397 -3.326 -8.566 1.00 0.00 H new ATOM 0 HZ3 LYS B 41 -4.082 -4.505 -7.386 1.00 0.00 H new ATOM 612 N LYS B 42 -7.136 -3.055 -0.870 1.00 0.00 N ATOM 613 CA LYS B 42 -7.069 -3.862 0.336 1.00 0.00 C ATOM 614 C LYS B 42 -8.481 -4.270 0.786 1.00 0.00 C ATOM 615 O LYS B 42 -9.359 -3.409 0.835 1.00 0.00 O ATOM 616 CB LYS B 42 -6.353 -3.044 1.417 1.00 0.00 C ATOM 617 CG LYS B 42 -5.831 -3.908 2.571 1.00 0.00 C ATOM 618 CD LYS B 42 -5.361 -3.076 3.773 1.00 0.00 C ATOM 619 CE LYS B 42 -4.506 -1.852 3.419 1.00 0.00 C ATOM 620 NZ LYS B 42 -3.322 -2.197 2.614 1.00 0.00 N ATOM 0 H LYS B 42 -6.631 -2.172 -0.791 1.00 0.00 H new ATOM 0 HA LYS B 42 -6.514 -4.781 0.149 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -5.519 -2.507 0.966 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -7.039 -2.295 1.812 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -6.618 -4.590 2.893 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -5.004 -4.521 2.214 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -6.237 -2.740 4.328 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -4.788 -3.720 4.440 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -5.116 -1.135 2.870 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -4.185 -1.361 4.338 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -2.746 -1.345 2.461 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -2.757 -2.912 3.116 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -3.626 -2.578 1.695 1.00 0.00 H new