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 158:sc= -0.47 USER MOD Set 1.2: B 29 CYS SG : rot -3:sc= -0.246 USER MOD Set 1.3: B 34 HIS : no HE2:sc= -1.84 X(o=-2.4,f=-2) USER MOD Set 1.4: B 39 CYS SG : rot 65:sc= 0.139 USER MOD Single : B 25 GLN : amide:sc= -0.285 X(o=-0.28,f=0) USER MOD Single : B 28 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0054) USER MOD Single : B 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 37 LYS NZ :NH3+ -171:sc= -0.106 (180deg=-0.217) USER MOD Single : B 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 42 LYS NZ :NH3+ -175:sc= 0.285 (180deg=0.272) USER MOD ----------------------------------------------------------------- ATOM 311 N ARG B 23 8.905 2.569 -0.733 1.00 0.00 N ATOM 312 CA ARG B 23 8.388 3.633 0.112 1.00 0.00 C ATOM 313 C ARG B 23 7.070 4.195 -0.437 1.00 0.00 C ATOM 314 O ARG B 23 6.003 3.898 0.094 1.00 0.00 O ATOM 315 CB ARG B 23 9.513 4.676 0.246 1.00 0.00 C ATOM 316 CG ARG B 23 9.157 5.979 0.968 1.00 0.00 C ATOM 317 CD ARG B 23 8.345 5.774 2.246 1.00 0.00 C ATOM 318 NE ARG B 23 8.951 4.787 3.149 1.00 0.00 N ATOM 319 CZ ARG B 23 8.301 4.199 4.167 1.00 0.00 C ATOM 320 NH1 ARG B 23 7.000 4.428 4.376 1.00 0.00 N ATOM 321 NH2 ARG B 23 8.952 3.389 5.009 1.00 0.00 N ATOM 0 HA ARG B 23 8.123 3.270 1.105 1.00 0.00 H new ATOM 0 HB2 ARG B 23 10.347 4.212 0.772 1.00 0.00 H new ATOM 0 HB3 ARG B 23 9.867 4.926 -0.754 1.00 0.00 H new ATOM 0 HG2 ARG B 23 10.077 6.510 1.214 1.00 0.00 H new ATOM 0 HG3 ARG B 23 8.592 6.617 0.288 1.00 0.00 H new ATOM 0 HD2 ARG B 23 8.248 6.726 2.767 1.00 0.00 H new ATOM 0 HD3 ARG B 23 7.338 5.451 1.984 1.00 0.00 H new ATOM 0 HE ARG B 23 9.926 4.532 2.993 1.00 0.00 H new ATOM 0 HH11 ARG B 23 6.487 5.057 3.758 1.00 0.00 H new ATOM 0 HH12 ARG B 23 6.521 3.974 5.153 1.00 0.00 H new ATOM 0 HH21 ARG B 23 9.949 3.214 4.880 1.00 0.00 H new ATOM 0 HH22 ARG B 23 8.452 2.946 5.780 1.00 0.00 H new ATOM 335 N ASP B 24 7.150 5.004 -1.494 1.00 0.00 N ATOM 336 CA ASP B 24 6.047 5.742 -2.095 1.00 0.00 C ATOM 337 C ASP B 24 4.879 4.879 -2.589 1.00 0.00 C ATOM 338 O ASP B 24 3.761 5.380 -2.696 1.00 0.00 O ATOM 339 CB ASP B 24 6.604 6.590 -3.245 1.00 0.00 C ATOM 340 CG ASP B 24 7.672 7.571 -2.766 1.00 0.00 C ATOM 341 OD1 ASP B 24 8.805 7.098 -2.521 1.00 0.00 O ATOM 342 OD2 ASP B 24 7.339 8.769 -2.647 1.00 0.00 O ATOM 0 H ASP B 24 8.034 5.168 -1.976 1.00 0.00 H new ATOM 0 HA ASP B 24 5.618 6.360 -1.306 1.00 0.00 H new ATOM 0 HB2 ASP B 24 7.028 5.935 -4.006 1.00 0.00 H new ATOM 0 HB3 ASP B 24 5.790 7.141 -3.716 1.00 0.00 H new ATOM 347 N GLN B 25 5.128 3.606 -2.917 1.00 0.00 N ATOM 348 CA GLN B 25 4.175 2.735 -3.602 1.00 0.00 C ATOM 349 C GLN B 25 3.191 2.057 -2.640 1.00 0.00 C ATOM 350 O GLN B 25 3.522 1.837 -1.474 1.00 0.00 O ATOM 351 CB GLN B 25 4.936 1.659 -4.393 1.00 0.00 C ATOM 352 CG GLN B 25 6.287 2.136 -4.939 1.00 0.00 C ATOM 353 CD GLN B 25 6.859 1.209 -6.011 1.00 0.00 C ATOM 354 OE1 GLN B 25 7.468 1.673 -6.971 1.00 0.00 O ATOM 355 NE2 GLN B 25 6.666 -0.104 -5.864 1.00 0.00 N ATOM 0 H GLN B 25 6.015 3.147 -2.709 1.00 0.00 H new ATOM 0 HA GLN B 25 3.591 3.365 -4.273 1.00 0.00 H new ATOM 0 HB2 GLN B 25 5.099 0.795 -3.749 1.00 0.00 H new ATOM 0 HB3 GLN B 25 4.315 1.325 -5.225 1.00 0.00 H new ATOM 0 HG2 GLN B 25 6.171 3.136 -5.356 1.00 0.00 H new ATOM 0 HG3 GLN B 25 6.998 2.214 -4.117 1.00 0.00 H new ATOM 0 HE21 GLN B 25 6.156 -0.457 -5.055 1.00 0.00 H new ATOM 0 HE22 GLN B 25 7.029 -0.754 -6.561 1.00 0.00 H new ATOM 364 N CYS B 26 2.006 1.673 -3.147 1.00 0.00 N ATOM 365 CA CYS B 26 1.064 0.829 -2.415 1.00 0.00 C ATOM 366 C CYS B 26 1.676 -0.543 -2.163 1.00 0.00 C ATOM 367 O CYS B 26 2.334 -1.113 -3.031 1.00 0.00 O ATOM 368 CB CYS B 26 -0.286 0.678 -3.138 1.00 0.00 C ATOM 369 SG CYS B 26 -1.429 -0.462 -2.283 1.00 0.00 S ATOM 0 H CYS B 26 1.681 1.942 -4.076 1.00 0.00 H new ATOM 0 HA CYS B 26 0.865 1.326 -1.465 1.00 0.00 H new ATOM 0 HB2 CYS B 26 -0.756 1.657 -3.226 1.00 0.00 H new ATOM 0 HB3 CYS B 26 -0.111 0.316 -4.151 1.00 0.00 H new ATOM 0 HG CYS B 26 -2.651 -0.199 -2.639 1.00 0.00 H new ATOM 374 N ALA B 27 1.425 -1.083 -0.970 1.00 0.00 N ATOM 375 CA ALA B 27 1.970 -2.349 -0.514 1.00 0.00 C ATOM 376 C ALA B 27 1.151 -3.554 -0.995 1.00 0.00 C ATOM 377 O ALA B 27 1.133 -4.591 -0.334 1.00 0.00 O ATOM 378 CB ALA B 27 2.000 -2.290 1.008 1.00 0.00 C ATOM 0 H ALA B 27 0.821 -0.635 -0.281 1.00 0.00 H new ATOM 0 HA ALA B 27 2.967 -2.490 -0.931 1.00 0.00 H new ATOM 0 HB1 ALA B 27 2.404 -3.223 1.400 1.00 0.00 H new ATOM 0 HB2 ALA B 27 2.629 -1.460 1.328 1.00 0.00 H new ATOM 0 HB3 ALA B 27 0.988 -2.145 1.387 1.00 0.00 H new ATOM 384 N TYR B 28 0.466 -3.409 -2.134 1.00 0.00 N ATOM 385 CA TYR B 28 -0.528 -4.340 -2.647 1.00 0.00 C ATOM 386 C TYR B 28 -0.509 -4.257 -4.170 1.00 0.00 C ATOM 387 O TYR B 28 -0.348 -5.258 -4.866 1.00 0.00 O ATOM 388 CB TYR B 28 -1.900 -3.911 -2.095 1.00 0.00 C ATOM 389 CG TYR B 28 -3.021 -4.934 -2.132 1.00 0.00 C ATOM 390 CD1 TYR B 28 -3.492 -5.440 -3.359 1.00 0.00 C ATOM 391 CD2 TYR B 28 -3.636 -5.340 -0.933 1.00 0.00 C ATOM 392 CE1 TYR B 28 -4.550 -6.364 -3.382 1.00 0.00 C ATOM 393 CE2 TYR B 28 -4.675 -6.285 -0.954 1.00 0.00 C ATOM 394 CZ TYR B 28 -5.135 -6.796 -2.180 1.00 0.00 C ATOM 395 OH TYR B 28 -6.146 -7.711 -2.206 1.00 0.00 O ATOM 0 H TYR B 28 0.599 -2.603 -2.745 1.00 0.00 H new ATOM 0 HA TYR B 28 -0.322 -5.366 -2.344 1.00 0.00 H new ATOM 0 HB2 TYR B 28 -1.763 -3.599 -1.060 1.00 0.00 H new ATOM 0 HB3 TYR B 28 -2.227 -3.033 -2.652 1.00 0.00 H new ATOM 0 HD1 TYR B 28 -3.039 -5.117 -4.285 1.00 0.00 H new ATOM 0 HD2 TYR B 28 -3.308 -4.923 0.008 1.00 0.00 H new ATOM 0 HE1 TYR B 28 -4.914 -6.743 -4.325 1.00 0.00 H new ATOM 0 HE2 TYR B 28 -5.120 -6.619 -0.028 1.00 0.00 H new ATOM 0 HH TYR B 28 -6.438 -7.903 -1.290 1.00 0.00 H new ATOM 405 N CYS B 29 -0.681 -3.026 -4.656 1.00 0.00 N ATOM 406 CA CYS B 29 -0.916 -2.663 -6.041 1.00 0.00 C ATOM 407 C CYS B 29 0.295 -1.971 -6.647 1.00 0.00 C ATOM 408 O CYS B 29 0.435 -1.957 -7.868 1.00 0.00 O ATOM 409 CB CYS B 29 -2.094 -1.680 -6.092 1.00 0.00 C ATOM 410 SG CYS B 29 -3.516 -2.136 -5.103 1.00 0.00 S ATOM 0 H CYS B 29 -0.657 -2.208 -4.047 1.00 0.00 H new ATOM 0 HA CYS B 29 -1.122 -3.573 -6.604 1.00 0.00 H new ATOM 0 HB2 CYS B 29 -1.743 -0.701 -5.765 1.00 0.00 H new ATOM 0 HB3 CYS B 29 -2.412 -1.574 -7.129 1.00 0.00 H new ATOM 0 HG CYS B 29 -3.306 -3.292 -4.548 1.00 0.00 H new ATOM 415 N LYS B 30 1.136 -1.359 -5.797 1.00 0.00 N ATOM 416 CA LYS B 30 2.202 -0.459 -6.201 1.00 0.00 C ATOM 417 C LYS B 30 1.678 0.548 -7.238 1.00 0.00 C ATOM 418 O LYS B 30 2.338 0.836 -8.234 1.00 0.00 O ATOM 419 CB LYS B 30 3.425 -1.252 -6.676 1.00 0.00 C ATOM 420 CG LYS B 30 3.828 -2.403 -5.742 1.00 0.00 C ATOM 421 CD LYS B 30 2.928 -3.645 -5.853 1.00 0.00 C ATOM 422 CE LYS B 30 3.725 -4.950 -5.785 1.00 0.00 C ATOM 423 NZ LYS B 30 4.412 -5.113 -4.494 1.00 0.00 N ATOM 0 H LYS B 30 1.083 -1.487 -4.786 1.00 0.00 H new ATOM 0 HA LYS B 30 2.538 0.126 -5.345 1.00 0.00 H new ATOM 0 HB2 LYS B 30 3.219 -1.657 -7.667 1.00 0.00 H new ATOM 0 HB3 LYS B 30 4.269 -0.570 -6.780 1.00 0.00 H new ATOM 0 HG2 LYS B 30 4.856 -2.692 -5.961 1.00 0.00 H new ATOM 0 HG3 LYS B 30 3.810 -2.045 -4.713 1.00 0.00 H new ATOM 0 HD2 LYS B 30 2.191 -3.630 -5.050 1.00 0.00 H new ATOM 0 HD3 LYS B 30 2.376 -3.608 -6.792 1.00 0.00 H new ATOM 0 HE2 LYS B 30 3.053 -5.793 -5.947 1.00 0.00 H new ATOM 0 HE3 LYS B 30 4.459 -4.968 -6.591 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 4.897 -6.033 -4.473 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 5.109 -4.351 -4.373 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 3.716 -5.071 -3.723 1.00 0.00 H new ATOM 437 N GLU B 31 0.458 1.047 -6.993 1.00 0.00 N ATOM 438 CA GLU B 31 -0.328 1.825 -7.941 1.00 0.00 C ATOM 439 C GLU B 31 0.218 3.228 -8.202 1.00 0.00 C ATOM 440 O GLU B 31 1.075 3.752 -7.493 1.00 0.00 O ATOM 441 CB GLU B 31 -1.794 1.947 -7.466 1.00 0.00 C ATOM 442 CG GLU B 31 -2.832 1.364 -8.444 1.00 0.00 C ATOM 443 CD GLU B 31 -2.951 2.057 -9.798 1.00 0.00 C ATOM 444 OE1 GLU B 31 -2.033 1.868 -10.623 1.00 0.00 O ATOM 445 OE2 GLU B 31 -3.965 2.764 -9.987 1.00 0.00 O ATOM 0 H GLU B 31 -0.017 0.912 -6.100 1.00 0.00 H new ATOM 0 HA GLU B 31 -0.267 1.273 -8.879 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -1.895 1.442 -6.505 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -2.022 3.000 -7.298 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -2.588 0.316 -8.617 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -3.809 1.388 -7.961 1.00 0.00 H new ATOM 452 N LYS B 32 -0.397 3.808 -9.232 1.00 0.00 N ATOM 453 CA LYS B 32 -0.427 5.153 -9.728 1.00 0.00 C ATOM 454 C LYS B 32 -0.175 6.185 -8.631 1.00 0.00 C ATOM 455 O LYS B 32 0.802 6.928 -8.695 1.00 0.00 O ATOM 456 CB LYS B 32 -1.869 5.197 -10.243 1.00 0.00 C ATOM 457 CG LYS B 32 -2.398 6.512 -10.752 1.00 0.00 C ATOM 458 CD LYS B 32 -3.912 6.325 -10.919 1.00 0.00 C ATOM 459 CE LYS B 32 -4.547 7.568 -11.548 1.00 0.00 C ATOM 460 NZ LYS B 32 -6.002 7.402 -11.717 1.00 0.00 N ATOM 0 H LYS B 32 -0.983 3.224 -9.829 1.00 0.00 H new ATOM 0 HA LYS B 32 0.339 5.390 -10.466 1.00 0.00 H new ATOM 0 HB2 LYS B 32 -1.959 4.467 -11.048 1.00 0.00 H new ATOM 0 HB3 LYS B 32 -2.522 4.864 -9.436 1.00 0.00 H new ATOM 0 HG2 LYS B 32 -2.180 7.318 -10.051 1.00 0.00 H new ATOM 0 HG3 LYS B 32 -1.931 6.779 -11.700 1.00 0.00 H new ATOM 0 HD2 LYS B 32 -4.109 5.454 -11.545 1.00 0.00 H new ATOM 0 HD3 LYS B 32 -4.368 6.130 -9.949 1.00 0.00 H new ATOM 0 HE2 LYS B 32 -4.349 8.437 -10.920 1.00 0.00 H new ATOM 0 HE3 LYS B 32 -4.087 7.763 -12.517 1.00 0.00 H new ATOM 0 HZ1 LYS B 32 -6.402 8.261 -12.145 1.00 0.00 H new ATOM 0 HZ2 LYS B 32 -6.189 6.587 -12.336 1.00 0.00 H new ATOM 0 HZ3 LYS B 32 -6.443 7.240 -10.789 1.00 0.00 H new ATOM 474 N GLY B 33 -1.082 6.250 -7.649 1.00 0.00 N ATOM 475 CA GLY B 33 -1.035 7.282 -6.629 1.00 0.00 C ATOM 476 C GLY B 33 -1.944 6.999 -5.435 1.00 0.00 C ATOM 477 O GLY B 33 -2.795 7.824 -5.108 1.00 0.00 O ATOM 0 H GLY B 33 -1.856 5.594 -7.547 1.00 0.00 H new ATOM 0 HA2 GLY B 33 -0.009 7.388 -6.277 1.00 0.00 H new ATOM 0 HA3 GLY B 33 -1.319 8.235 -7.074 1.00 0.00 H new ATOM 481 N HIS B 34 -1.752 5.851 -4.774 1.00 0.00 N ATOM 482 CA HIS B 34 -2.361 5.564 -3.481 1.00 0.00 C ATOM 483 C HIS B 34 -1.406 4.661 -2.698 1.00 0.00 C ATOM 484 O HIS B 34 -0.359 4.269 -3.213 1.00 0.00 O ATOM 485 CB HIS B 34 -3.801 5.022 -3.592 1.00 0.00 C ATOM 486 CG HIS B 34 -3.944 3.573 -3.997 1.00 0.00 C ATOM 487 ND1 HIS B 34 -4.632 3.110 -5.098 1.00 0.00 N ATOM 488 CD2 HIS B 34 -3.511 2.429 -3.393 1.00 0.00 C ATOM 489 CE1 HIS B 34 -4.525 1.768 -5.072 1.00 0.00 C ATOM 490 NE2 HIS B 34 -3.878 1.246 -4.016 1.00 0.00 N ATOM 0 H HIS B 34 -1.166 5.095 -5.128 1.00 0.00 H new ATOM 0 HA HIS B 34 -2.496 6.491 -2.924 1.00 0.00 H new ATOM 0 HB2 HIS B 34 -4.292 5.158 -2.629 1.00 0.00 H new ATOM 0 HB3 HIS B 34 -4.342 5.634 -4.314 1.00 0.00 H new ATOM 0 HD1 HIS B 34 -5.124 3.672 -5.793 1.00 0.00 H new ATOM 0 HD2 HIS B 34 -2.921 2.444 -2.489 1.00 0.00 H new ATOM 0 HE1 HIS B 34 -4.935 1.147 -5.855 1.00 0.00 H new ATOM 498 N TRP B 35 -1.764 4.351 -1.448 1.00 0.00 N ATOM 499 CA TRP B 35 -0.936 3.595 -0.521 1.00 0.00 C ATOM 500 C TRP B 35 -1.704 2.435 0.110 1.00 0.00 C ATOM 501 O TRP B 35 -2.911 2.337 -0.068 1.00 0.00 O ATOM 502 CB TRP B 35 -0.409 4.561 0.533 1.00 0.00 C ATOM 503 CG TRP B 35 1.069 4.643 0.674 1.00 0.00 C ATOM 504 CD1 TRP B 35 2.004 4.444 -0.281 1.00 0.00 C ATOM 505 CD2 TRP B 35 1.793 4.958 1.884 1.00 0.00 C ATOM 506 NE1 TRP B 35 3.260 4.548 0.274 1.00 0.00 N ATOM 507 CE2 TRP B 35 3.184 4.875 1.609 1.00 0.00 C ATOM 508 CE3 TRP B 35 1.404 5.317 3.188 1.00 0.00 C ATOM 509 CZ2 TRP B 35 4.146 5.122 2.588 1.00 0.00 C ATOM 510 CZ3 TRP B 35 2.358 5.597 4.170 1.00 0.00 C ATOM 511 CH2 TRP B 35 3.727 5.513 3.866 1.00 0.00 C ATOM 0 H TRP B 35 -2.661 4.629 -1.049 1.00 0.00 H new ATOM 0 HA TRP B 35 -0.102 3.142 -1.058 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -0.786 5.557 0.302 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -0.829 4.277 1.498 1.00 0.00 H new ATOM 0 HD1 TRP B 35 1.798 4.235 -1.320 1.00 0.00 H new ATOM 0 HE1 TRP B 35 4.131 4.402 -0.236 1.00 0.00 H new ATOM 0 HE3 TRP B 35 0.354 5.377 3.433 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 5.197 5.014 2.364 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 2.042 5.878 5.164 1.00 0.00 H new ATOM 0 HH2 TRP B 35 4.461 5.751 4.622 1.00 0.00 H new ATOM 522 N ALA B 36 -1.020 1.583 0.887 1.00 0.00 N ATOM 523 CA ALA B 36 -1.655 0.483 1.614 1.00 0.00 C ATOM 524 C ALA B 36 -2.650 1.069 2.611 1.00 0.00 C ATOM 525 O ALA B 36 -3.760 0.566 2.777 1.00 0.00 O ATOM 526 CB ALA B 36 -0.608 -0.389 2.317 1.00 0.00 C ATOM 0 H ALA B 36 -0.011 1.640 1.027 1.00 0.00 H new ATOM 0 HA ALA B 36 -2.184 -0.163 0.913 1.00 0.00 H new ATOM 0 HB1 ALA B 36 -1.107 -1.199 2.850 1.00 0.00 H new ATOM 0 HB2 ALA B 36 0.073 -0.808 1.576 1.00 0.00 H new ATOM 0 HB3 ALA B 36 -0.045 0.218 3.026 1.00 0.00 H new ATOM 532 N LYS B 37 -2.227 2.185 3.214 1.00 0.00 N ATOM 533 CA LYS B 37 -2.988 3.093 4.046 1.00 0.00 C ATOM 534 C LYS B 37 -4.352 3.420 3.425 1.00 0.00 C ATOM 535 O LYS B 37 -5.365 3.437 4.121 1.00 0.00 O ATOM 536 CB LYS B 37 -2.113 4.344 4.184 1.00 0.00 C ATOM 537 CG LYS B 37 -2.739 5.544 4.884 1.00 0.00 C ATOM 538 CD LYS B 37 -2.913 5.377 6.400 1.00 0.00 C ATOM 539 CE LYS B 37 -1.744 5.970 7.199 1.00 0.00 C ATOM 540 NZ LYS B 37 -0.462 5.310 6.899 1.00 0.00 N ATOM 0 H LYS B 37 -1.259 2.493 3.117 1.00 0.00 H new ATOM 0 HA LYS B 37 -3.214 2.654 5.018 1.00 0.00 H new ATOM 0 HB2 LYS B 37 -1.208 4.068 4.726 1.00 0.00 H new ATOM 0 HB3 LYS B 37 -1.805 4.655 3.186 1.00 0.00 H new ATOM 0 HG2 LYS B 37 -2.120 6.422 4.697 1.00 0.00 H new ATOM 0 HG3 LYS B 37 -3.714 5.741 4.439 1.00 0.00 H new ATOM 0 HD2 LYS B 37 -3.841 5.858 6.710 1.00 0.00 H new ATOM 0 HD3 LYS B 37 -3.009 4.317 6.636 1.00 0.00 H new ATOM 0 HE2 LYS B 37 -1.661 7.034 6.979 1.00 0.00 H new ATOM 0 HE3 LYS B 37 -1.954 5.880 8.265 1.00 0.00 H new ATOM 0 HZ1 LYS B 37 0.263 5.639 7.569 1.00 0.00 H new ATOM 0 HZ2 LYS B 37 -0.573 4.280 6.987 1.00 0.00 H new ATOM 0 HZ3 LYS B 37 -0.169 5.545 5.929 1.00 0.00 H new ATOM 554 N ASP B 38 -4.357 3.697 2.117 1.00 0.00 N ATOM 555 CA ASP B 38 -5.479 4.240 1.358 1.00 0.00 C ATOM 556 C ASP B 38 -6.016 3.250 0.315 1.00 0.00 C ATOM 557 O ASP B 38 -6.819 3.628 -0.535 1.00 0.00 O ATOM 558 CB ASP B 38 -4.951 5.488 0.633 1.00 0.00 C ATOM 559 CG ASP B 38 -6.060 6.353 0.044 1.00 0.00 C ATOM 560 OD1 ASP B 38 -6.954 6.742 0.826 1.00 0.00 O ATOM 561 OD2 ASP B 38 -5.987 6.617 -1.176 1.00 0.00 O ATOM 0 H ASP B 38 -3.535 3.539 1.533 1.00 0.00 H new ATOM 0 HA ASP B 38 -6.301 4.461 2.039 1.00 0.00 H new ATOM 0 HB2 ASP B 38 -4.365 6.085 1.331 1.00 0.00 H new ATOM 0 HB3 ASP B 38 -4.277 5.179 -0.166 1.00 0.00 H new ATOM 566 N CYS B 39 -5.584 1.985 0.356 1.00 0.00 N ATOM 567 CA CYS B 39 -5.836 1.057 -0.730 1.00 0.00 C ATOM 568 C CYS B 39 -7.324 0.719 -0.890 1.00 0.00 C ATOM 569 O CYS B 39 -7.953 0.291 0.079 1.00 0.00 O ATOM 570 CB CYS B 39 -5.009 -0.203 -0.523 1.00 0.00 C ATOM 571 SG CYS B 39 -5.077 -1.362 -1.902 1.00 0.00 S ATOM 0 H CYS B 39 -5.058 1.588 1.135 1.00 0.00 H new ATOM 0 HA CYS B 39 -5.536 1.543 -1.658 1.00 0.00 H new ATOM 0 HB2 CYS B 39 -3.971 0.081 -0.352 1.00 0.00 H new ATOM 0 HB3 CYS B 39 -5.355 -0.708 0.379 1.00 0.00 H new ATOM 0 HG CYS B 39 -4.528 -0.823 -2.950 1.00 0.00 H new ATOM 576 N PRO B 40 -7.882 0.896 -2.103 1.00 0.00 N ATOM 577 CA PRO B 40 -9.245 0.555 -2.456 1.00 0.00 C ATOM 578 C PRO B 40 -9.390 -0.910 -2.884 1.00 0.00 C ATOM 579 O PRO B 40 -10.457 -1.490 -2.696 1.00 0.00 O ATOM 580 CB PRO B 40 -9.588 1.510 -3.590 1.00 0.00 C ATOM 581 CG PRO B 40 -8.276 1.612 -4.360 1.00 0.00 C ATOM 582 CD PRO B 40 -7.235 1.519 -3.245 1.00 0.00 C ATOM 0 HA PRO B 40 -9.921 0.656 -1.607 1.00 0.00 H new ATOM 0 HB2 PRO B 40 -10.393 1.123 -4.214 1.00 0.00 H new ATOM 0 HB3 PRO B 40 -9.913 2.481 -3.216 1.00 0.00 H new ATOM 0 HG2 PRO B 40 -8.167 0.806 -5.086 1.00 0.00 H new ATOM 0 HG3 PRO B 40 -8.199 2.550 -4.910 1.00 0.00 H new ATOM 0 HD2 PRO B 40 -6.376 0.931 -3.569 1.00 0.00 H new ATOM 0 HD3 PRO B 40 -6.863 2.509 -2.983 1.00 0.00 H new ATOM 590 N LYS B 41 -8.341 -1.509 -3.466 1.00 0.00 N ATOM 591 CA LYS B 41 -8.387 -2.881 -3.959 1.00 0.00 C ATOM 592 C LYS B 41 -8.377 -3.880 -2.800 1.00 0.00 C ATOM 593 O LYS B 41 -8.870 -4.998 -2.940 1.00 0.00 O ATOM 594 CB LYS B 41 -7.225 -3.149 -4.923 1.00 0.00 C ATOM 595 CG LYS B 41 -7.113 -2.067 -6.003 1.00 0.00 C ATOM 596 CD LYS B 41 -6.270 -2.580 -7.174 1.00 0.00 C ATOM 597 CE LYS B 41 -5.749 -1.417 -8.026 1.00 0.00 C ATOM 598 NZ LYS B 41 -4.801 -1.882 -9.053 1.00 0.00 N ATOM 0 H LYS B 41 -7.440 -1.051 -3.605 1.00 0.00 H new ATOM 0 HA LYS B 41 -9.320 -3.013 -4.506 1.00 0.00 H new ATOM 0 HB2 LYS B 41 -6.292 -3.198 -4.361 1.00 0.00 H new ATOM 0 HB3 LYS B 41 -7.364 -4.121 -5.397 1.00 0.00 H new ATOM 0 HG2 LYS B 41 -8.106 -1.788 -6.354 1.00 0.00 H new ATOM 0 HG3 LYS B 41 -6.659 -1.169 -5.584 1.00 0.00 H new ATOM 0 HD2 LYS B 41 -5.430 -3.162 -6.795 1.00 0.00 H new ATOM 0 HD3 LYS B 41 -6.869 -3.249 -7.792 1.00 0.00 H new ATOM 0 HE2 LYS B 41 -6.587 -0.912 -8.505 1.00 0.00 H new ATOM 0 HE3 LYS B 41 -5.261 -0.684 -7.384 1.00 0.00 H new ATOM 0 HZ1 LYS B 41 -4.468 -1.070 -9.611 1.00 0.00 H new ATOM 0 HZ2 LYS B 41 -3.989 -2.342 -8.593 1.00 0.00 H new ATOM 0 HZ3 LYS B 41 -5.275 -2.562 -9.680 1.00 0.00 H new ATOM 612 N LYS B 42 -7.826 -3.465 -1.654 1.00 0.00 N ATOM 613 CA LYS B 42 -7.816 -4.219 -0.420 1.00 0.00 C ATOM 614 C LYS B 42 -9.258 -4.505 0.015 1.00 0.00 C ATOM 615 O LYS B 42 -10.067 -3.578 0.006 1.00 0.00 O ATOM 616 CB LYS B 42 -7.120 -3.369 0.653 1.00 0.00 C ATOM 617 CG LYS B 42 -6.729 -4.171 1.901 1.00 0.00 C ATOM 618 CD LYS B 42 -6.571 -3.296 3.154 1.00 0.00 C ATOM 619 CE LYS B 42 -5.779 -1.996 2.958 1.00 0.00 C ATOM 620 NZ LYS B 42 -4.472 -2.215 2.314 1.00 0.00 N ATOM 0 H LYS B 42 -7.361 -2.561 -1.570 1.00 0.00 H new ATOM 0 HA LYS B 42 -7.290 -5.164 -0.557 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -6.225 -2.917 0.225 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -7.781 -2.553 0.946 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -7.487 -4.931 2.089 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -5.792 -4.695 1.710 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -7.564 -3.043 3.527 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -6.081 -3.886 3.928 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -6.366 -1.306 2.352 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -5.626 -1.519 3.926 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -3.946 -1.319 2.283 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -3.930 -2.916 2.858 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -4.617 -2.565 1.345 1.00 0.00 H new