USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=8 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 161:sc= 0.806 USER MOD Set 1.2: B 29 CYS SG : rot -51:sc= -0.3 USER MOD Set 1.3: B 34 HIS : no HE2:sc= -1.32 X(o=-0.86,f=-1.1) USER MOD Set 1.4: B 39 CYS SG : rot -144:sc= -0.0393 USER MOD Single : B 25 GLN : amide:sc=-0.00751 X(o=-0.0075,f=0) USER MOD Single : B 28 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ -148:sc= 1.71 (180deg=0.305) USER MOD Single : B 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 41 LYS NZ :NH3+ 170:sc= 1.01 (180deg=0.936) USER MOD Single : B 42 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00495) USER MOD ----------------------------------------------------------------- ATOM 311 N ARG B 23 8.841 2.519 0.388 1.00 0.00 N ATOM 312 CA ARG B 23 7.872 3.506 0.845 1.00 0.00 C ATOM 313 C ARG B 23 7.279 4.292 -0.323 1.00 0.00 C ATOM 314 O ARG B 23 6.159 4.777 -0.243 1.00 0.00 O ATOM 315 CB ARG B 23 8.533 4.474 1.836 1.00 0.00 C ATOM 316 CG ARG B 23 9.405 3.817 2.912 1.00 0.00 C ATOM 317 CD ARG B 23 8.705 2.645 3.601 1.00 0.00 C ATOM 318 NE ARG B 23 9.378 2.259 4.846 1.00 0.00 N ATOM 319 CZ ARG B 23 8.768 1.720 5.918 1.00 0.00 C ATOM 320 NH1 ARG B 23 7.482 1.346 5.878 1.00 0.00 N ATOM 321 NH2 ARG B 23 9.444 1.588 7.066 1.00 0.00 N ATOM 0 HA ARG B 23 7.062 2.971 1.340 1.00 0.00 H new ATOM 0 HB2 ARG B 23 9.147 5.179 1.275 1.00 0.00 H new ATOM 0 HB3 ARG B 23 7.752 5.053 2.329 1.00 0.00 H new ATOM 0 HG2 ARG B 23 10.332 3.466 2.459 1.00 0.00 H new ATOM 0 HG3 ARG B 23 9.678 4.563 3.659 1.00 0.00 H new ATOM 0 HD2 ARG B 23 7.671 2.916 3.816 1.00 0.00 H new ATOM 0 HD3 ARG B 23 8.676 1.791 2.924 1.00 0.00 H new ATOM 0 HE ARG B 23 10.385 2.411 4.904 1.00 0.00 H new ATOM 0 HH11 ARG B 23 6.942 1.467 5.021 1.00 0.00 H new ATOM 0 HH12 ARG B 23 7.043 0.940 6.704 1.00 0.00 H new ATOM 0 HH21 ARG B 23 10.415 1.895 7.124 1.00 0.00 H new ATOM 0 HH22 ARG B 23 8.988 1.180 7.882 1.00 0.00 H new ATOM 335 N ASP B 24 8.044 4.424 -1.405 1.00 0.00 N ATOM 336 CA ASP B 24 7.702 5.136 -2.626 1.00 0.00 C ATOM 337 C ASP B 24 6.330 4.760 -3.208 1.00 0.00 C ATOM 338 O ASP B 24 5.688 5.605 -3.828 1.00 0.00 O ATOM 339 CB ASP B 24 8.801 4.842 -3.654 1.00 0.00 C ATOM 340 CG ASP B 24 10.184 5.250 -3.149 1.00 0.00 C ATOM 341 OD1 ASP B 24 10.735 4.482 -2.329 1.00 0.00 O ATOM 342 OD2 ASP B 24 10.660 6.320 -3.586 1.00 0.00 O ATOM 0 H ASP B 24 8.975 4.010 -1.451 1.00 0.00 H new ATOM 0 HA ASP B 24 7.634 6.197 -2.386 1.00 0.00 H new ATOM 0 HB2 ASP B 24 8.801 3.778 -3.890 1.00 0.00 H new ATOM 0 HB3 ASP B 24 8.582 5.374 -4.580 1.00 0.00 H new ATOM 347 N GLN B 25 5.899 3.501 -3.041 1.00 0.00 N ATOM 348 CA GLN B 25 4.733 2.926 -3.713 1.00 0.00 C ATOM 349 C GLN B 25 3.805 2.189 -2.740 1.00 0.00 C ATOM 350 O GLN B 25 4.209 1.850 -1.627 1.00 0.00 O ATOM 351 CB GLN B 25 5.224 1.991 -4.830 1.00 0.00 C ATOM 352 CG GLN B 25 6.112 0.861 -4.286 1.00 0.00 C ATOM 353 CD GLN B 25 6.722 0.015 -5.400 1.00 0.00 C ATOM 354 OE1 GLN B 25 7.457 0.530 -6.240 1.00 0.00 O ATOM 355 NE2 GLN B 25 6.451 -1.291 -5.401 1.00 0.00 N ATOM 0 H GLN B 25 6.366 2.841 -2.419 1.00 0.00 H new ATOM 0 HA GLN B 25 4.139 3.735 -4.140 1.00 0.00 H new ATOM 0 HB2 GLN B 25 4.366 1.561 -5.346 1.00 0.00 H new ATOM 0 HB3 GLN B 25 5.783 2.568 -5.567 1.00 0.00 H new ATOM 0 HG2 GLN B 25 6.910 1.289 -3.680 1.00 0.00 H new ATOM 0 HG3 GLN B 25 5.521 0.222 -3.630 1.00 0.00 H new ATOM 0 HE21 GLN B 25 5.837 -1.685 -4.688 1.00 0.00 H new ATOM 0 HE22 GLN B 25 6.858 -1.896 -6.114 1.00 0.00 H new ATOM 364 N CYS B 26 2.563 1.928 -3.183 1.00 0.00 N ATOM 365 CA CYS B 26 1.594 1.125 -2.445 1.00 0.00 C ATOM 366 C CYS B 26 2.141 -0.284 -2.238 1.00 0.00 C ATOM 367 O CYS B 26 2.565 -0.942 -3.182 1.00 0.00 O ATOM 368 CB CYS B 26 0.227 1.091 -3.151 1.00 0.00 C ATOM 369 SG CYS B 26 -0.976 -0.039 -2.406 1.00 0.00 S ATOM 0 H CYS B 26 2.208 2.276 -4.074 1.00 0.00 H new ATOM 0 HA CYS B 26 1.436 1.589 -1.472 1.00 0.00 H new ATOM 0 HB2 CYS B 26 -0.192 2.097 -3.153 1.00 0.00 H new ATOM 0 HB3 CYS B 26 0.377 0.806 -4.192 1.00 0.00 H new ATOM 0 HG CYS B 26 -2.174 0.285 -2.794 1.00 0.00 H new ATOM 374 N ALA B 27 2.145 -0.744 -0.989 1.00 0.00 N ATOM 375 CA ALA B 27 2.649 -2.059 -0.628 1.00 0.00 C ATOM 376 C ALA B 27 1.797 -3.194 -1.194 1.00 0.00 C ATOM 377 O ALA B 27 2.312 -4.274 -1.476 1.00 0.00 O ATOM 378 CB ALA B 27 2.713 -2.176 0.891 1.00 0.00 C ATOM 0 H ALA B 27 1.795 -0.207 -0.195 1.00 0.00 H new ATOM 0 HA ALA B 27 3.644 -2.157 -1.063 1.00 0.00 H new ATOM 0 HB1 ALA B 27 3.091 -3.161 1.164 1.00 0.00 H new ATOM 0 HB2 ALA B 27 3.379 -1.409 1.287 1.00 0.00 H new ATOM 0 HB3 ALA B 27 1.715 -2.041 1.309 1.00 0.00 H new ATOM 384 N TYR B 28 0.490 -2.961 -1.324 1.00 0.00 N ATOM 385 CA TYR B 28 -0.484 -3.976 -1.678 1.00 0.00 C ATOM 386 C TYR B 28 -0.457 -4.261 -3.170 1.00 0.00 C ATOM 387 O TYR B 28 -0.278 -5.403 -3.592 1.00 0.00 O ATOM 388 CB TYR B 28 -1.876 -3.490 -1.272 1.00 0.00 C ATOM 389 CG TYR B 28 -2.933 -4.581 -1.325 1.00 0.00 C ATOM 390 CD1 TYR B 28 -2.897 -5.647 -0.408 1.00 0.00 C ATOM 391 CD2 TYR B 28 -3.926 -4.561 -2.322 1.00 0.00 C ATOM 392 CE1 TYR B 28 -3.804 -6.714 -0.527 1.00 0.00 C ATOM 393 CE2 TYR B 28 -4.828 -5.631 -2.449 1.00 0.00 C ATOM 394 CZ TYR B 28 -4.749 -6.722 -1.566 1.00 0.00 C ATOM 395 OH TYR B 28 -5.583 -7.790 -1.719 1.00 0.00 O ATOM 0 H TYR B 28 0.078 -2.039 -1.181 1.00 0.00 H new ATOM 0 HA TYR B 28 -0.238 -4.899 -1.153 1.00 0.00 H new ATOM 0 HB2 TYR B 28 -1.831 -3.086 -0.261 1.00 0.00 H new ATOM 0 HB3 TYR B 28 -2.174 -2.673 -1.929 1.00 0.00 H new ATOM 0 HD1 TYR B 28 -2.170 -5.646 0.390 1.00 0.00 H new ATOM 0 HD2 TYR B 28 -3.995 -3.718 -2.994 1.00 0.00 H new ATOM 0 HE1 TYR B 28 -3.774 -7.529 0.181 1.00 0.00 H new ATOM 0 HE2 TYR B 28 -5.581 -5.615 -3.224 1.00 0.00 H new ATOM 0 HH TYR B 28 -6.176 -7.635 -2.484 1.00 0.00 H new ATOM 405 N CYS B 29 -0.660 -3.197 -3.946 1.00 0.00 N ATOM 406 CA CYS B 29 -0.890 -3.230 -5.377 1.00 0.00 C ATOM 407 C CYS B 29 0.119 -2.376 -6.138 1.00 0.00 C ATOM 408 O CYS B 29 0.282 -2.606 -7.335 1.00 0.00 O ATOM 409 CB CYS B 29 -2.318 -2.775 -5.684 1.00 0.00 C ATOM 410 SG CYS B 29 -2.580 -0.985 -5.749 1.00 0.00 S ATOM 0 H CYS B 29 -0.668 -2.249 -3.570 1.00 0.00 H new ATOM 0 HA CYS B 29 -0.758 -4.258 -5.713 1.00 0.00 H new ATOM 0 HB2 CYS B 29 -2.617 -3.202 -6.642 1.00 0.00 H new ATOM 0 HB3 CYS B 29 -2.982 -3.193 -4.928 1.00 0.00 H new ATOM 0 HG CYS B 29 -2.097 -0.436 -4.674 1.00 0.00 H new ATOM 415 N LYS B 30 0.791 -1.418 -5.466 1.00 0.00 N ATOM 416 CA LYS B 30 1.803 -0.562 -6.078 1.00 0.00 C ATOM 417 C LYS B 30 1.241 0.050 -7.360 1.00 0.00 C ATOM 418 O LYS B 30 1.688 -0.230 -8.472 1.00 0.00 O ATOM 419 CB LYS B 30 3.181 -1.245 -6.206 1.00 0.00 C ATOM 420 CG LYS B 30 3.261 -2.777 -6.264 1.00 0.00 C ATOM 421 CD LYS B 30 3.028 -3.470 -4.912 1.00 0.00 C ATOM 422 CE LYS B 30 3.076 -4.993 -5.078 1.00 0.00 C ATOM 423 NZ LYS B 30 2.616 -5.690 -3.864 1.00 0.00 N ATOM 0 H LYS B 30 0.638 -1.223 -4.477 1.00 0.00 H new ATOM 0 HA LYS B 30 2.026 0.271 -5.411 1.00 0.00 H new ATOM 0 HB2 LYS B 30 3.655 -0.858 -7.108 1.00 0.00 H new ATOM 0 HB3 LYS B 30 3.788 -0.918 -5.362 1.00 0.00 H new ATOM 0 HG2 LYS B 30 2.523 -3.142 -6.979 1.00 0.00 H new ATOM 0 HG3 LYS B 30 4.242 -3.065 -6.643 1.00 0.00 H new ATOM 0 HD2 LYS B 30 3.787 -3.151 -4.197 1.00 0.00 H new ATOM 0 HD3 LYS B 30 2.062 -3.172 -4.505 1.00 0.00 H new ATOM 0 HE2 LYS B 30 2.454 -5.286 -5.923 1.00 0.00 H new ATOM 0 HE3 LYS B 30 4.095 -5.301 -5.310 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 3.126 -6.591 -3.767 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 2.801 -5.096 -3.031 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 1.595 -5.876 -3.936 1.00 0.00 H new ATOM 437 N GLU B 31 0.223 0.889 -7.152 1.00 0.00 N ATOM 438 CA GLU B 31 -0.507 1.624 -8.161 1.00 0.00 C ATOM 439 C GLU B 31 -0.521 3.062 -7.666 1.00 0.00 C ATOM 440 O GLU B 31 -0.420 3.323 -6.465 1.00 0.00 O ATOM 441 CB GLU B 31 -1.888 0.994 -8.376 1.00 0.00 C ATOM 442 CG GLU B 31 -2.566 1.415 -9.685 1.00 0.00 C ATOM 443 CD GLU B 31 -3.440 2.654 -9.532 1.00 0.00 C ATOM 444 OE1 GLU B 31 -4.508 2.516 -8.894 1.00 0.00 O ATOM 445 OE2 GLU B 31 -3.038 3.704 -10.079 1.00 0.00 O ATOM 0 H GLU B 31 -0.127 1.077 -6.213 1.00 0.00 H new ATOM 0 HA GLU B 31 -0.053 1.595 -9.151 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -1.787 -0.091 -8.363 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -2.534 1.264 -7.541 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -1.802 1.607 -10.438 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -3.176 0.590 -10.053 1.00 0.00 H new ATOM 452 N LYS B 32 -0.581 3.992 -8.610 1.00 0.00 N ATOM 453 CA LYS B 32 -0.342 5.384 -8.352 1.00 0.00 C ATOM 454 C LYS B 32 -1.423 6.035 -7.502 1.00 0.00 C ATOM 455 O LYS B 32 -2.568 5.595 -7.413 1.00 0.00 O ATOM 456 CB LYS B 32 -0.254 6.152 -9.671 1.00 0.00 C ATOM 457 CG LYS B 32 0.840 5.719 -10.664 1.00 0.00 C ATOM 458 CD LYS B 32 0.639 4.340 -11.309 1.00 0.00 C ATOM 459 CE LYS B 32 1.546 4.169 -12.531 1.00 0.00 C ATOM 460 NZ LYS B 32 1.420 2.816 -13.102 1.00 0.00 N ATOM 0 H LYS B 32 -0.801 3.786 -9.585 1.00 0.00 H new ATOM 0 HA LYS B 32 0.596 5.429 -7.798 1.00 0.00 H new ATOM 0 HB2 LYS B 32 -1.218 6.072 -10.174 1.00 0.00 H new ATOM 0 HB3 LYS B 32 -0.102 7.206 -9.439 1.00 0.00 H new ATOM 0 HG2 LYS B 32 0.904 6.465 -11.456 1.00 0.00 H new ATOM 0 HG3 LYS B 32 1.799 5.722 -10.145 1.00 0.00 H new ATOM 0 HD2 LYS B 32 0.854 3.559 -10.580 1.00 0.00 H new ATOM 0 HD3 LYS B 32 -0.403 4.222 -11.606 1.00 0.00 H new ATOM 0 HE2 LYS B 32 1.287 4.911 -13.286 1.00 0.00 H new ATOM 0 HE3 LYS B 32 2.582 4.352 -12.247 1.00 0.00 H new ATOM 0 HZ1 LYS B 32 2.045 2.728 -13.928 1.00 0.00 H new ATOM 0 HZ2 LYS B 32 1.690 2.111 -12.387 1.00 0.00 H new ATOM 0 HZ3 LYS B 32 0.435 2.653 -13.394 1.00 0.00 H new ATOM 474 N GLY B 33 -0.985 7.139 -6.909 1.00 0.00 N ATOM 475 CA GLY B 33 -1.796 8.128 -6.224 1.00 0.00 C ATOM 476 C GLY B 33 -1.885 7.878 -4.728 1.00 0.00 C ATOM 477 O GLY B 33 -1.917 8.831 -3.952 1.00 0.00 O ATOM 0 H GLY B 33 0.006 7.379 -6.895 1.00 0.00 H new ATOM 0 HA2 GLY B 33 -1.377 9.119 -6.398 1.00 0.00 H new ATOM 0 HA3 GLY B 33 -2.800 8.126 -6.649 1.00 0.00 H new ATOM 481 N HIS B 34 -1.951 6.602 -4.336 1.00 0.00 N ATOM 482 CA HIS B 34 -2.257 6.209 -2.965 1.00 0.00 C ATOM 483 C HIS B 34 -1.146 5.332 -2.375 1.00 0.00 C ATOM 484 O HIS B 34 -0.076 5.189 -2.966 1.00 0.00 O ATOM 485 CB HIS B 34 -3.630 5.528 -2.966 1.00 0.00 C ATOM 486 CG HIS B 34 -3.593 4.178 -3.624 1.00 0.00 C ATOM 487 ND1 HIS B 34 -4.029 3.911 -4.901 1.00 0.00 N ATOM 488 CD2 HIS B 34 -3.118 2.979 -3.183 1.00 0.00 C ATOM 489 CE1 HIS B 34 -3.814 2.598 -5.095 1.00 0.00 C ATOM 490 NE2 HIS B 34 -3.298 1.923 -4.053 1.00 0.00 N ATOM 0 H HIS B 34 -1.793 5.814 -4.964 1.00 0.00 H new ATOM 0 HA HIS B 34 -2.302 7.083 -2.315 1.00 0.00 H new ATOM 0 HB2 HIS B 34 -3.981 5.421 -1.940 1.00 0.00 H new ATOM 0 HB3 HIS B 34 -4.348 6.163 -3.484 1.00 0.00 H new ATOM 0 HD1 HIS B 34 -4.432 4.573 -5.564 1.00 0.00 H new ATOM 0 HD2 HIS B 34 -2.636 2.864 -2.223 1.00 0.00 H new ATOM 0 HE1 HIS B 34 -4.042 2.114 -6.033 1.00 0.00 H new ATOM 498 N TRP B 35 -1.413 4.746 -1.200 1.00 0.00 N ATOM 499 CA TRP B 35 -0.495 3.886 -0.465 1.00 0.00 C ATOM 500 C TRP B 35 -1.261 2.719 0.156 1.00 0.00 C ATOM 501 O TRP B 35 -2.489 2.734 0.156 1.00 0.00 O ATOM 502 CB TRP B 35 0.167 4.741 0.617 1.00 0.00 C ATOM 503 CG TRP B 35 1.604 4.481 0.909 1.00 0.00 C ATOM 504 CD1 TRP B 35 2.559 4.140 0.016 1.00 0.00 C ATOM 505 CD2 TRP B 35 2.275 4.583 2.191 1.00 0.00 C ATOM 506 NE1 TRP B 35 3.763 3.986 0.664 1.00 0.00 N ATOM 507 CE2 TRP B 35 3.650 4.270 2.004 1.00 0.00 C ATOM 508 CE3 TRP B 35 1.869 4.958 3.485 1.00 0.00 C ATOM 509 CZ2 TRP B 35 4.571 4.288 3.055 1.00 0.00 C ATOM 510 CZ3 TRP B 35 2.772 4.931 4.555 1.00 0.00 C ATOM 511 CH2 TRP B 35 4.120 4.596 4.343 1.00 0.00 C ATOM 0 H TRP B 35 -2.307 4.866 -0.724 1.00 0.00 H new ATOM 0 HA TRP B 35 0.264 3.468 -1.126 1.00 0.00 H new ATOM 0 HB2 TRP B 35 0.065 5.787 0.329 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -0.394 4.609 1.542 1.00 0.00 H new ATOM 0 HD1 TRP B 35 2.401 4.008 -1.044 1.00 0.00 H new ATOM 0 HE1 TRP B 35 4.629 3.698 0.208 1.00 0.00 H new ATOM 0 HE3 TRP B 35 0.849 5.270 3.655 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 5.613 4.068 2.876 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 2.430 5.170 5.551 1.00 0.00 H new ATOM 0 HH2 TRP B 35 4.808 4.576 5.175 1.00 0.00 H new ATOM 522 N ALA B 36 -0.561 1.727 0.723 1.00 0.00 N ATOM 523 CA ALA B 36 -1.225 0.595 1.370 1.00 0.00 C ATOM 524 C ALA B 36 -2.125 1.027 2.536 1.00 0.00 C ATOM 525 O ALA B 36 -3.034 0.288 2.910 1.00 0.00 O ATOM 526 CB ALA B 36 -0.221 -0.479 1.789 1.00 0.00 C ATOM 0 H ALA B 36 0.458 1.688 0.745 1.00 0.00 H new ATOM 0 HA ALA B 36 -1.885 0.151 0.625 1.00 0.00 H new ATOM 0 HB1 ALA B 36 -0.749 -1.305 2.266 1.00 0.00 H new ATOM 0 HB2 ALA B 36 0.307 -0.846 0.909 1.00 0.00 H new ATOM 0 HB3 ALA B 36 0.496 -0.053 2.491 1.00 0.00 H new ATOM 532 N LYS B 37 -1.914 2.236 3.074 1.00 0.00 N ATOM 533 CA LYS B 37 -2.801 2.860 4.042 1.00 0.00 C ATOM 534 C LYS B 37 -4.194 3.119 3.454 1.00 0.00 C ATOM 535 O LYS B 37 -5.197 2.947 4.143 1.00 0.00 O ATOM 536 CB LYS B 37 -2.203 4.194 4.495 1.00 0.00 C ATOM 537 CG LYS B 37 -0.859 4.042 5.212 1.00 0.00 C ATOM 538 CD LYS B 37 -0.887 3.282 6.541 1.00 0.00 C ATOM 539 CE LYS B 37 -1.797 3.963 7.560 1.00 0.00 C ATOM 540 NZ LYS B 37 -1.583 3.411 8.912 1.00 0.00 N ATOM 0 H LYS B 37 -1.105 2.811 2.839 1.00 0.00 H new ATOM 0 HA LYS B 37 -2.905 2.176 4.885 1.00 0.00 H new ATOM 0 HB2 LYS B 37 -2.073 4.840 3.626 1.00 0.00 H new ATOM 0 HB3 LYS B 37 -2.908 4.693 5.160 1.00 0.00 H new ATOM 0 HG2 LYS B 37 -0.167 3.533 4.540 1.00 0.00 H new ATOM 0 HG3 LYS B 37 -0.453 5.037 5.394 1.00 0.00 H new ATOM 0 HD2 LYS B 37 -1.231 2.262 6.370 1.00 0.00 H new ATOM 0 HD3 LYS B 37 0.124 3.214 6.943 1.00 0.00 H new ATOM 0 HE2 LYS B 37 -1.603 5.036 7.566 1.00 0.00 H new ATOM 0 HE3 LYS B 37 -2.839 3.829 7.269 1.00 0.00 H new ATOM 0 HZ1 LYS B 37 -2.213 3.890 9.586 1.00 0.00 H new ATOM 0 HZ2 LYS B 37 -1.791 2.392 8.908 1.00 0.00 H new ATOM 0 HZ3 LYS B 37 -0.594 3.561 9.196 1.00 0.00 H new ATOM 554 N ASP B 38 -4.229 3.567 2.193 1.00 0.00 N ATOM 555 CA ASP B 38 -5.398 4.091 1.495 1.00 0.00 C ATOM 556 C ASP B 38 -5.750 3.261 0.251 1.00 0.00 C ATOM 557 O ASP B 38 -6.413 3.759 -0.657 1.00 0.00 O ATOM 558 CB ASP B 38 -5.066 5.542 1.106 1.00 0.00 C ATOM 559 CG ASP B 38 -6.259 6.320 0.552 1.00 0.00 C ATOM 560 OD1 ASP B 38 -7.292 6.359 1.255 1.00 0.00 O ATOM 561 OD2 ASP B 38 -6.110 6.870 -0.561 1.00 0.00 O ATOM 0 H ASP B 38 -3.395 3.572 1.605 1.00 0.00 H new ATOM 0 HA ASP B 38 -6.273 4.042 2.143 1.00 0.00 H new ATOM 0 HB2 ASP B 38 -4.679 6.064 1.981 1.00 0.00 H new ATOM 0 HB3 ASP B 38 -4.270 5.536 0.361 1.00 0.00 H new ATOM 566 N CYS B 39 -5.303 2.001 0.172 1.00 0.00 N ATOM 567 CA CYS B 39 -5.461 1.224 -1.048 1.00 0.00 C ATOM 568 C CYS B 39 -6.944 0.915 -1.317 1.00 0.00 C ATOM 569 O CYS B 39 -7.631 0.414 -0.427 1.00 0.00 O ATOM 570 CB CYS B 39 -4.613 -0.049 -0.987 1.00 0.00 C ATOM 571 SG CYS B 39 -4.584 -1.003 -2.532 1.00 0.00 S ATOM 0 H CYS B 39 -4.835 1.509 0.933 1.00 0.00 H new ATOM 0 HA CYS B 39 -5.101 1.819 -1.888 1.00 0.00 H new ATOM 0 HB2 CYS B 39 -3.591 0.222 -0.722 1.00 0.00 H new ATOM 0 HB3 CYS B 39 -4.992 -0.686 -0.188 1.00 0.00 H new ATOM 0 HG CYS B 39 -4.546 -2.273 -2.257 1.00 0.00 H new ATOM 576 N PRO B 40 -7.465 1.217 -2.520 1.00 0.00 N ATOM 577 CA PRO B 40 -8.838 0.927 -2.900 1.00 0.00 C ATOM 578 C PRO B 40 -9.021 -0.547 -3.276 1.00 0.00 C ATOM 579 O PRO B 40 -10.095 -1.102 -3.049 1.00 0.00 O ATOM 580 CB PRO B 40 -9.131 1.854 -4.080 1.00 0.00 C ATOM 581 CG PRO B 40 -7.771 1.989 -4.761 1.00 0.00 C ATOM 582 CD PRO B 40 -6.785 1.916 -3.597 1.00 0.00 C ATOM 0 HA PRO B 40 -9.529 1.098 -2.075 1.00 0.00 H new ATOM 0 HB2 PRO B 40 -9.877 1.429 -4.751 1.00 0.00 H new ATOM 0 HB3 PRO B 40 -9.514 2.819 -3.749 1.00 0.00 H new ATOM 0 HG2 PRO B 40 -7.601 1.190 -5.482 1.00 0.00 H new ATOM 0 HG3 PRO B 40 -7.684 2.931 -5.303 1.00 0.00 H new ATOM 0 HD2 PRO B 40 -5.878 1.387 -3.890 1.00 0.00 H new ATOM 0 HD3 PRO B 40 -6.484 2.915 -3.281 1.00 0.00 H new ATOM 590 N LYS B 41 -7.981 -1.177 -3.839 1.00 0.00 N ATOM 591 CA LYS B 41 -7.990 -2.592 -4.209 1.00 0.00 C ATOM 592 C LYS B 41 -8.129 -3.468 -2.956 1.00 0.00 C ATOM 593 O LYS B 41 -8.710 -4.550 -3.012 1.00 0.00 O ATOM 594 CB LYS B 41 -6.713 -3.008 -4.966 1.00 0.00 C ATOM 595 CG LYS B 41 -5.966 -1.946 -5.782 1.00 0.00 C ATOM 596 CD LYS B 41 -6.727 -1.339 -6.961 1.00 0.00 C ATOM 597 CE LYS B 41 -5.834 -0.241 -7.561 1.00 0.00 C ATOM 598 NZ LYS B 41 -6.474 0.476 -8.675 1.00 0.00 N ATOM 0 H LYS B 41 -7.100 -0.709 -4.051 1.00 0.00 H new ATOM 0 HA LYS B 41 -8.843 -2.738 -4.872 1.00 0.00 H new ATOM 0 HB2 LYS B 41 -6.014 -3.417 -4.237 1.00 0.00 H new ATOM 0 HB3 LYS B 41 -6.979 -3.820 -5.643 1.00 0.00 H new ATOM 0 HG2 LYS B 41 -5.677 -1.139 -5.109 1.00 0.00 H new ATOM 0 HG3 LYS B 41 -5.046 -2.390 -6.161 1.00 0.00 H new ATOM 0 HD2 LYS B 41 -6.953 -2.101 -7.707 1.00 0.00 H new ATOM 0 HD3 LYS B 41 -7.679 -0.923 -6.631 1.00 0.00 H new ATOM 0 HE2 LYS B 41 -5.571 0.473 -6.780 1.00 0.00 H new ATOM 0 HE3 LYS B 41 -4.903 -0.688 -7.911 1.00 0.00 H new ATOM 0 HZ1 LYS B 41 -5.902 1.307 -8.927 1.00 0.00 H new ATOM 0 HZ2 LYS B 41 -6.548 -0.156 -9.498 1.00 0.00 H new ATOM 0 HZ3 LYS B 41 -7.425 0.784 -8.389 1.00 0.00 H new ATOM 612 N LYS B 42 -7.557 -2.990 -1.843 1.00 0.00 N ATOM 613 CA LYS B 42 -7.473 -3.634 -0.543 1.00 0.00 C ATOM 614 C LYS B 42 -8.833 -4.187 -0.091 1.00 0.00 C ATOM 615 O LYS B 42 -9.851 -3.540 -0.336 1.00 0.00 O ATOM 616 CB LYS B 42 -6.999 -2.580 0.471 1.00 0.00 C ATOM 617 CG LYS B 42 -5.934 -3.070 1.457 1.00 0.00 C ATOM 618 CD LYS B 42 -5.807 -2.074 2.619 1.00 0.00 C ATOM 619 CE LYS B 42 -4.656 -2.408 3.577 1.00 0.00 C ATOM 620 NZ LYS B 42 -4.765 -3.763 4.153 1.00 0.00 N ATOM 0 H LYS B 42 -7.110 -2.073 -1.837 1.00 0.00 H new ATOM 0 HA LYS B 42 -6.780 -4.473 -0.608 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -6.602 -1.724 -0.075 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -7.861 -2.226 1.036 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -6.203 -4.055 1.838 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -4.975 -3.175 0.949 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -5.657 -1.072 2.216 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -6.743 -2.056 3.178 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -3.709 -2.320 3.044 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -4.637 -1.676 4.384 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -3.981 -3.922 4.817 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -5.670 -3.854 4.657 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -4.721 -4.469 3.391 1.00 0.00 H new