USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=10 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= 0.719 USER MOD Set 1.2: B 29 CYS SG : rot -53:sc= 0.132 USER MOD Set 1.3: B 34 HIS : no HE2:sc= -1.97 X(o=-1.2,f=-0.92) USER MOD Set 1.4: B 39 CYS SG : rot -158:sc= -0.0982 USER MOD Single : B 25 GLN :FLIP amide:sc= 0 F(o=-0.57,f=0) USER MOD Single : B 28 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ -179:sc= 0.83 (180deg=0.795) USER MOD Single : B 32 LYS NZ :NH3+ 165:sc= 1.24 (180deg=1.05) USER MOD Single : B 37 LYS NZ :NH3+ -159:sc=-0.00331 (180deg=-0.463) USER MOD Single : B 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 42 LYS NZ :NH3+ 161:sc= -0.0529 (180deg=-0.379) USER MOD ----------------------------------------------------------------- ATOM 311 N ARG B 23 9.088 2.063 -0.538 1.00 0.00 N ATOM 312 CA ARG B 23 8.714 2.895 0.594 1.00 0.00 C ATOM 313 C ARG B 23 7.436 3.635 0.195 1.00 0.00 C ATOM 314 O ARG B 23 6.387 3.464 0.814 1.00 0.00 O ATOM 315 CB ARG B 23 9.894 3.844 0.889 1.00 0.00 C ATOM 316 CG ARG B 23 9.556 5.141 1.628 1.00 0.00 C ATOM 317 CD ARG B 23 9.056 4.906 3.055 1.00 0.00 C ATOM 318 NE ARG B 23 10.134 5.032 4.047 1.00 0.00 N ATOM 319 CZ ARG B 23 10.643 6.201 4.477 1.00 0.00 C ATOM 320 NH1 ARG B 23 10.291 7.361 3.905 1.00 0.00 N ATOM 321 NH2 ARG B 23 11.484 6.226 5.516 1.00 0.00 N ATOM 0 HA ARG B 23 8.514 2.330 1.504 1.00 0.00 H new ATOM 0 HB2 ARG B 23 10.632 3.299 1.477 1.00 0.00 H new ATOM 0 HB3 ARG B 23 10.368 4.104 -0.057 1.00 0.00 H new ATOM 0 HG2 ARG B 23 10.442 5.776 1.660 1.00 0.00 H new ATOM 0 HG3 ARG B 23 8.795 5.684 1.067 1.00 0.00 H new ATOM 0 HD2 ARG B 23 8.267 5.622 3.285 1.00 0.00 H new ATOM 0 HD3 ARG B 23 8.614 3.912 3.125 1.00 0.00 H new ATOM 0 HE ARG B 23 10.523 4.173 4.436 1.00 0.00 H new ATOM 0 HH11 ARG B 23 9.627 7.367 3.131 1.00 0.00 H new ATOM 0 HH12 ARG B 23 10.687 8.238 4.244 1.00 0.00 H new ATOM 0 HH21 ARG B 23 11.741 5.357 5.985 1.00 0.00 H new ATOM 0 HH22 ARG B 23 11.868 7.114 5.840 1.00 0.00 H new ATOM 335 N ASP B 24 7.555 4.450 -0.856 1.00 0.00 N ATOM 336 CA ASP B 24 6.537 5.333 -1.393 1.00 0.00 C ATOM 337 C ASP B 24 5.368 4.578 -2.023 1.00 0.00 C ATOM 338 O ASP B 24 4.224 5.006 -1.873 1.00 0.00 O ATOM 339 CB ASP B 24 7.180 6.297 -2.397 1.00 0.00 C ATOM 340 CG ASP B 24 8.118 7.291 -1.714 1.00 0.00 C ATOM 341 OD1 ASP B 24 9.228 6.862 -1.328 1.00 0.00 O ATOM 342 OD2 ASP B 24 7.712 8.467 -1.589 1.00 0.00 O ATOM 0 H ASP B 24 8.426 4.508 -1.384 1.00 0.00 H new ATOM 0 HA ASP B 24 6.113 5.898 -0.563 1.00 0.00 H new ATOM 0 HB2 ASP B 24 7.735 5.727 -3.142 1.00 0.00 H new ATOM 0 HB3 ASP B 24 6.399 6.841 -2.928 1.00 0.00 H new ATOM 347 N GLN B 25 5.637 3.474 -2.731 1.00 0.00 N ATOM 348 CA GLN B 25 4.584 2.684 -3.362 1.00 0.00 C ATOM 349 C GLN B 25 3.683 2.029 -2.312 1.00 0.00 C ATOM 350 O GLN B 25 4.114 1.767 -1.188 1.00 0.00 O ATOM 351 CB GLN B 25 5.184 1.596 -4.259 1.00 0.00 C ATOM 352 CG GLN B 25 6.018 2.161 -5.415 1.00 0.00 C ATOM 353 CD GLN B 25 6.470 1.092 -6.415 1.00 0.00 C ATOM 354 OE1 GLN B 25 6.433 -0.190 -6.040 1.00 0.00 O flip ATOM 355 NE2 GLN B 25 6.846 1.425 -7.536 1.00 0.00 N flip ATOM 0 H GLN B 25 6.579 3.111 -2.879 1.00 0.00 H new ATOM 0 HA GLN B 25 3.987 3.364 -3.969 1.00 0.00 H new ATOM 0 HB2 GLN B 25 5.810 0.940 -3.654 1.00 0.00 H new ATOM 0 HB3 GLN B 25 4.379 0.984 -4.665 1.00 0.00 H new ATOM 0 HG2 GLN B 25 5.433 2.916 -5.940 1.00 0.00 H new ATOM 0 HG3 GLN B 25 6.896 2.663 -5.009 1.00 0.00 H new ATOM 0 HE21 GLN B 25 6.864 2.411 -7.796 1.00 0.00 H new ATOM 0 HE22 GLN B 25 7.140 0.715 -8.207 1.00 0.00 H new ATOM 364 N CYS B 26 2.438 1.730 -2.706 1.00 0.00 N ATOM 365 CA CYS B 26 1.516 0.927 -1.915 1.00 0.00 C ATOM 366 C CYS B 26 2.139 -0.435 -1.622 1.00 0.00 C ATOM 367 O CYS B 26 2.525 -1.152 -2.534 1.00 0.00 O ATOM 368 CB CYS B 26 0.187 0.779 -2.666 1.00 0.00 C ATOM 369 SG CYS B 26 -0.994 -0.369 -1.916 1.00 0.00 S ATOM 0 H CYS B 26 2.045 2.045 -3.593 1.00 0.00 H new ATOM 0 HA CYS B 26 1.318 1.422 -0.964 1.00 0.00 H new ATOM 0 HB2 CYS B 26 -0.281 1.760 -2.741 1.00 0.00 H new ATOM 0 HB3 CYS B 26 0.397 0.447 -3.683 1.00 0.00 H new ATOM 0 HG CYS B 26 -2.199 -0.063 -2.298 1.00 0.00 H new ATOM 374 N ALA B 27 2.253 -0.807 -0.348 1.00 0.00 N ATOM 375 CA ALA B 27 2.852 -2.075 0.045 1.00 0.00 C ATOM 376 C ALA B 27 2.100 -3.287 -0.516 1.00 0.00 C ATOM 377 O ALA B 27 2.693 -4.341 -0.740 1.00 0.00 O ATOM 378 CB ALA B 27 2.919 -2.160 1.569 1.00 0.00 C ATOM 0 H ALA B 27 1.933 -0.238 0.436 1.00 0.00 H new ATOM 0 HA ALA B 27 3.856 -2.103 -0.378 1.00 0.00 H new ATOM 0 HB1 ALA B 27 3.367 -3.110 1.861 1.00 0.00 H new ATOM 0 HB2 ALA B 27 3.525 -1.339 1.953 1.00 0.00 H new ATOM 0 HB3 ALA B 27 1.912 -2.092 1.982 1.00 0.00 H new ATOM 384 N TYR B 28 0.789 -3.132 -0.716 1.00 0.00 N ATOM 385 CA TYR B 28 -0.143 -4.195 -1.035 1.00 0.00 C ATOM 386 C TYR B 28 -0.134 -4.528 -2.523 1.00 0.00 C ATOM 387 O TYR B 28 0.043 -5.683 -2.906 1.00 0.00 O ATOM 388 CB TYR B 28 -1.534 -3.731 -0.597 1.00 0.00 C ATOM 389 CG TYR B 28 -2.534 -4.856 -0.426 1.00 0.00 C ATOM 390 CD1 TYR B 28 -2.542 -5.607 0.762 1.00 0.00 C ATOM 391 CD2 TYR B 28 -3.454 -5.157 -1.446 1.00 0.00 C ATOM 392 CE1 TYR B 28 -3.450 -6.667 0.925 1.00 0.00 C ATOM 393 CE2 TYR B 28 -4.380 -6.201 -1.276 1.00 0.00 C ATOM 394 CZ TYR B 28 -4.372 -6.962 -0.094 1.00 0.00 C ATOM 395 OH TYR B 28 -5.263 -7.983 0.063 1.00 0.00 O ATOM 0 H TYR B 28 0.337 -2.220 -0.655 1.00 0.00 H new ATOM 0 HA TYR B 28 0.147 -5.106 -0.512 1.00 0.00 H new ATOM 0 HB2 TYR B 28 -1.445 -3.191 0.346 1.00 0.00 H new ATOM 0 HB3 TYR B 28 -1.919 -3.025 -1.333 1.00 0.00 H new ATOM 0 HD1 TYR B 28 -1.847 -5.368 1.553 1.00 0.00 H new ATOM 0 HD2 TYR B 28 -3.449 -4.585 -2.362 1.00 0.00 H new ATOM 0 HE1 TYR B 28 -3.439 -7.254 1.832 1.00 0.00 H new ATOM 0 HE2 TYR B 28 -5.097 -6.418 -2.053 1.00 0.00 H new ATOM 0 HH TYR B 28 -5.828 -8.050 -0.735 1.00 0.00 H new ATOM 405 N CYS B 29 -0.354 -3.499 -3.343 1.00 0.00 N ATOM 406 CA CYS B 29 -0.594 -3.582 -4.776 1.00 0.00 C ATOM 407 C CYS B 29 0.388 -2.713 -5.567 1.00 0.00 C ATOM 408 O CYS B 29 0.564 -2.947 -6.761 1.00 0.00 O ATOM 409 CB CYS B 29 -2.054 -3.225 -5.086 1.00 0.00 C ATOM 410 SG CYS B 29 -2.456 -1.466 -5.261 1.00 0.00 S ATOM 0 H CYS B 29 -0.369 -2.537 -3.003 1.00 0.00 H new ATOM 0 HA CYS B 29 -0.420 -4.610 -5.095 1.00 0.00 H new ATOM 0 HB2 CYS B 29 -2.337 -3.730 -6.010 1.00 0.00 H new ATOM 0 HB3 CYS B 29 -2.678 -3.637 -4.293 1.00 0.00 H new ATOM 0 HG CYS B 29 -2.032 -0.818 -4.217 1.00 0.00 H new ATOM 415 N LYS B 30 1.047 -1.744 -4.911 1.00 0.00 N ATOM 416 CA LYS B 30 2.117 -0.949 -5.497 1.00 0.00 C ATOM 417 C LYS B 30 1.609 0.013 -6.572 1.00 0.00 C ATOM 418 O LYS B 30 2.294 0.276 -7.559 1.00 0.00 O ATOM 419 CB LYS B 30 3.307 -1.818 -5.948 1.00 0.00 C ATOM 420 CG LYS B 30 4.089 -2.496 -4.810 1.00 0.00 C ATOM 421 CD LYS B 30 3.419 -3.674 -4.084 1.00 0.00 C ATOM 422 CE LYS B 30 3.192 -4.887 -4.990 1.00 0.00 C ATOM 423 NZ LYS B 30 2.601 -6.007 -4.237 1.00 0.00 N ATOM 0 H LYS B 30 0.841 -1.494 -3.944 1.00 0.00 H new ATOM 0 HA LYS B 30 2.510 -0.309 -4.707 1.00 0.00 H new ATOM 0 HB2 LYS B 30 2.938 -2.589 -6.624 1.00 0.00 H new ATOM 0 HB3 LYS B 30 3.995 -1.196 -6.520 1.00 0.00 H new ATOM 0 HG2 LYS B 30 5.036 -2.849 -5.218 1.00 0.00 H new ATOM 0 HG3 LYS B 30 4.326 -1.735 -4.066 1.00 0.00 H new ATOM 0 HD2 LYS B 30 4.038 -3.971 -3.238 1.00 0.00 H new ATOM 0 HD3 LYS B 30 2.462 -3.346 -3.679 1.00 0.00 H new ATOM 0 HE2 LYS B 30 2.534 -4.611 -5.814 1.00 0.00 H new ATOM 0 HE3 LYS B 30 4.139 -5.199 -5.429 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 2.473 -6.822 -4.870 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 3.234 -6.272 -3.455 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 1.678 -5.719 -3.853 1.00 0.00 H new ATOM 437 N GLU B 31 0.421 0.584 -6.340 1.00 0.00 N ATOM 438 CA GLU B 31 -0.093 1.693 -7.118 1.00 0.00 C ATOM 439 C GLU B 31 0.611 2.967 -6.628 1.00 0.00 C ATOM 440 O GLU B 31 1.241 2.982 -5.568 1.00 0.00 O ATOM 441 CB GLU B 31 -1.621 1.731 -7.000 1.00 0.00 C ATOM 442 CG GLU B 31 -2.291 2.628 -8.053 1.00 0.00 C ATOM 443 CD GLU B 31 -2.439 4.082 -7.619 1.00 0.00 C ATOM 444 OE1 GLU B 31 -2.838 4.315 -6.458 1.00 0.00 O ATOM 445 OE2 GLU B 31 -2.118 4.950 -8.460 1.00 0.00 O ATOM 0 H GLU B 31 -0.208 0.279 -5.598 1.00 0.00 H new ATOM 0 HA GLU B 31 0.117 1.592 -8.183 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -2.011 0.718 -7.095 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -1.893 2.085 -6.006 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -1.707 2.591 -8.973 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -3.277 2.226 -8.285 1.00 0.00 H new ATOM 452 N LYS B 32 0.536 4.020 -7.440 1.00 0.00 N ATOM 453 CA LYS B 32 1.291 5.247 -7.303 1.00 0.00 C ATOM 454 C LYS B 32 0.624 6.211 -6.321 1.00 0.00 C ATOM 455 O LYS B 32 1.273 6.728 -5.413 1.00 0.00 O ATOM 456 CB LYS B 32 1.392 5.891 -8.693 1.00 0.00 C ATOM 457 CG LYS B 32 2.023 4.966 -9.751 1.00 0.00 C ATOM 458 CD LYS B 32 1.026 4.146 -10.593 1.00 0.00 C ATOM 459 CE LYS B 32 0.133 5.028 -11.480 1.00 0.00 C ATOM 460 NZ LYS B 32 -1.280 4.983 -11.064 1.00 0.00 N ATOM 0 H LYS B 32 -0.086 4.033 -8.248 1.00 0.00 H new ATOM 0 HA LYS B 32 2.281 5.023 -6.906 1.00 0.00 H new ATOM 0 HB2 LYS B 32 0.395 6.182 -9.024 1.00 0.00 H new ATOM 0 HB3 LYS B 32 1.983 6.804 -8.620 1.00 0.00 H new ATOM 0 HG2 LYS B 32 2.628 5.573 -10.425 1.00 0.00 H new ATOM 0 HG3 LYS B 32 2.701 4.276 -9.248 1.00 0.00 H new ATOM 0 HD2 LYS B 32 1.577 3.446 -11.221 1.00 0.00 H new ATOM 0 HD3 LYS B 32 0.398 3.552 -9.929 1.00 0.00 H new ATOM 0 HE2 LYS B 32 0.489 6.058 -11.442 1.00 0.00 H new ATOM 0 HE3 LYS B 32 0.216 4.700 -12.516 1.00 0.00 H new ATOM 0 HZ1 LYS B 32 -1.798 5.767 -11.509 1.00 0.00 H new ATOM 0 HZ2 LYS B 32 -1.700 4.079 -11.359 1.00 0.00 H new ATOM 0 HZ3 LYS B 32 -1.340 5.071 -10.030 1.00 0.00 H new ATOM 474 N GLY B 33 -0.664 6.479 -6.548 1.00 0.00 N ATOM 475 CA GLY B 33 -1.433 7.513 -5.882 1.00 0.00 C ATOM 476 C GLY B 33 -1.626 7.255 -4.395 1.00 0.00 C ATOM 477 O GLY B 33 -1.384 8.148 -3.584 1.00 0.00 O ATOM 0 H GLY B 33 -1.214 5.956 -7.229 1.00 0.00 H new ATOM 0 HA2 GLY B 33 -0.932 8.472 -6.015 1.00 0.00 H new ATOM 0 HA3 GLY B 33 -2.409 7.594 -6.359 1.00 0.00 H new ATOM 481 N HIS B 34 -2.089 6.051 -4.049 1.00 0.00 N ATOM 482 CA HIS B 34 -2.450 5.708 -2.677 1.00 0.00 C ATOM 483 C HIS B 34 -1.335 4.877 -2.031 1.00 0.00 C ATOM 484 O HIS B 34 -0.259 4.716 -2.606 1.00 0.00 O ATOM 485 CB HIS B 34 -3.831 5.033 -2.650 1.00 0.00 C ATOM 486 CG HIS B 34 -3.845 3.642 -3.224 1.00 0.00 C ATOM 487 ND1 HIS B 34 -4.534 3.255 -4.350 1.00 0.00 N ATOM 488 CD2 HIS B 34 -3.230 2.497 -2.813 1.00 0.00 C ATOM 489 CE1 HIS B 34 -4.251 1.952 -4.530 1.00 0.00 C ATOM 490 NE2 HIS B 34 -3.494 1.378 -3.579 1.00 0.00 N ATOM 0 H HIS B 34 -2.223 5.289 -4.714 1.00 0.00 H new ATOM 0 HA HIS B 34 -2.542 6.610 -2.071 1.00 0.00 H new ATOM 0 HB2 HIS B 34 -4.184 4.993 -1.620 1.00 0.00 H new ATOM 0 HB3 HIS B 34 -4.537 5.651 -3.205 1.00 0.00 H new ATOM 0 HD1 HIS B 34 -5.137 3.838 -4.931 1.00 0.00 H new ATOM 0 HD2 HIS B 34 -2.582 2.467 -1.949 1.00 0.00 H new ATOM 0 HE1 HIS B 34 -4.610 1.401 -5.386 1.00 0.00 H new ATOM 498 N TRP B 35 -1.601 4.352 -0.829 1.00 0.00 N ATOM 499 CA TRP B 35 -0.662 3.555 -0.053 1.00 0.00 C ATOM 500 C TRP B 35 -1.349 2.308 0.511 1.00 0.00 C ATOM 501 O TRP B 35 -2.570 2.198 0.427 1.00 0.00 O ATOM 502 CB TRP B 35 -0.094 4.463 1.035 1.00 0.00 C ATOM 503 CG TRP B 35 1.368 4.372 1.310 1.00 0.00 C ATOM 504 CD1 TRP B 35 2.359 4.049 0.447 1.00 0.00 C ATOM 505 CD2 TRP B 35 2.018 4.659 2.568 1.00 0.00 C ATOM 506 NE1 TRP B 35 3.576 4.090 1.094 1.00 0.00 N ATOM 507 CE2 TRP B 35 3.418 4.464 2.411 1.00 0.00 C ATOM 508 CE3 TRP B 35 1.554 5.100 3.820 1.00 0.00 C ATOM 509 CZ2 TRP B 35 4.313 4.651 3.468 1.00 0.00 C ATOM 510 CZ3 TRP B 35 2.438 5.290 4.886 1.00 0.00 C ATOM 511 CH2 TRP B 35 3.811 5.043 4.718 1.00 0.00 C ATOM 0 H TRP B 35 -2.500 4.477 -0.363 1.00 0.00 H new ATOM 0 HA TRP B 35 0.154 3.184 -0.673 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -0.323 5.494 0.766 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -0.625 4.250 1.963 1.00 0.00 H new ATOM 0 HD1 TRP B 35 2.218 3.797 -0.594 1.00 0.00 H new ATOM 0 HE1 TRP B 35 4.472 3.873 0.657 1.00 0.00 H new ATOM 0 HE3 TRP B 35 0.501 5.294 3.960 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 5.372 4.496 3.325 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 2.065 5.628 5.842 1.00 0.00 H new ATOM 0 HH2 TRP B 35 4.483 5.156 5.556 1.00 0.00 H new ATOM 522 N ALA B 36 -0.595 1.373 1.109 1.00 0.00 N ATOM 523 CA ALA B 36 -1.191 0.170 1.699 1.00 0.00 C ATOM 524 C ALA B 36 -2.073 0.541 2.878 1.00 0.00 C ATOM 525 O ALA B 36 -2.970 -0.207 3.261 1.00 0.00 O ATOM 526 CB ALA B 36 -0.137 -0.839 2.139 1.00 0.00 C ATOM 0 H ALA B 36 0.420 1.428 1.195 1.00 0.00 H new ATOM 0 HA ALA B 36 -1.796 -0.301 0.924 1.00 0.00 H new ATOM 0 HB1 ALA B 36 -0.627 -1.712 2.569 1.00 0.00 H new ATOM 0 HB2 ALA B 36 0.457 -1.144 1.277 1.00 0.00 H new ATOM 0 HB3 ALA B 36 0.514 -0.383 2.885 1.00 0.00 H new ATOM 532 N LYS B 37 -1.820 1.728 3.427 1.00 0.00 N ATOM 533 CA LYS B 37 -2.591 2.339 4.459 1.00 0.00 C ATOM 534 C LYS B 37 -4.028 2.613 3.988 1.00 0.00 C ATOM 535 O LYS B 37 -4.966 2.537 4.778 1.00 0.00 O ATOM 536 CB LYS B 37 -1.839 3.625 4.797 1.00 0.00 C ATOM 537 CG LYS B 37 -1.982 3.794 6.293 1.00 0.00 C ATOM 538 CD LYS B 37 -1.514 5.150 6.829 1.00 0.00 C ATOM 539 CE LYS B 37 -1.113 5.071 8.311 1.00 0.00 C ATOM 540 NZ LYS B 37 -1.909 4.094 9.080 1.00 0.00 N ATOM 0 H LYS B 37 -1.028 2.302 3.136 1.00 0.00 H new ATOM 0 HA LYS B 37 -2.697 1.699 5.335 1.00 0.00 H new ATOM 0 HB2 LYS B 37 -0.790 3.554 4.508 1.00 0.00 H new ATOM 0 HB3 LYS B 37 -2.259 4.478 4.264 1.00 0.00 H new ATOM 0 HG2 LYS B 37 -3.029 3.653 6.563 1.00 0.00 H new ATOM 0 HG3 LYS B 37 -1.416 3.006 6.790 1.00 0.00 H new ATOM 0 HD2 LYS B 37 -0.665 5.500 6.241 1.00 0.00 H new ATOM 0 HD3 LYS B 37 -2.311 5.884 6.707 1.00 0.00 H new ATOM 0 HE2 LYS B 37 -0.058 4.805 8.381 1.00 0.00 H new ATOM 0 HE3 LYS B 37 -1.224 6.056 8.763 1.00 0.00 H new ATOM 0 HZ1 LYS B 37 -1.858 4.325 10.093 1.00 0.00 H new ATOM 0 HZ2 LYS B 37 -2.900 4.130 8.767 1.00 0.00 H new ATOM 0 HZ3 LYS B 37 -1.531 3.138 8.923 1.00 0.00 H new ATOM 554 N ASP B 38 -4.166 2.946 2.697 1.00 0.00 N ATOM 555 CA ASP B 38 -5.372 3.439 2.039 1.00 0.00 C ATOM 556 C ASP B 38 -5.798 2.571 0.838 1.00 0.00 C ATOM 557 O ASP B 38 -6.581 3.027 0.006 1.00 0.00 O ATOM 558 CB ASP B 38 -5.056 4.867 1.561 1.00 0.00 C ATOM 559 CG ASP B 38 -6.290 5.645 1.111 1.00 0.00 C ATOM 560 OD1 ASP B 38 -7.235 5.741 1.925 1.00 0.00 O ATOM 561 OD2 ASP B 38 -6.261 6.142 -0.036 1.00 0.00 O ATOM 0 H ASP B 38 -3.384 2.871 2.047 1.00 0.00 H new ATOM 0 HA ASP B 38 -6.204 3.409 2.743 1.00 0.00 H new ATOM 0 HB2 ASP B 38 -4.567 5.412 2.368 1.00 0.00 H new ATOM 0 HB3 ASP B 38 -4.347 4.817 0.735 1.00 0.00 H new ATOM 566 N CYS B 39 -5.289 1.338 0.698 1.00 0.00 N ATOM 567 CA CYS B 39 -5.487 0.568 -0.526 1.00 0.00 C ATOM 568 C CYS B 39 -6.966 0.198 -0.717 1.00 0.00 C ATOM 569 O CYS B 39 -7.596 -0.297 0.217 1.00 0.00 O ATOM 570 CB CYS B 39 -4.607 -0.681 -0.504 1.00 0.00 C ATOM 571 SG CYS B 39 -4.491 -1.626 -2.050 1.00 0.00 S ATOM 0 H CYS B 39 -4.742 0.861 1.415 1.00 0.00 H new ATOM 0 HA CYS B 39 -5.195 1.186 -1.375 1.00 0.00 H new ATOM 0 HB2 CYS B 39 -3.600 -0.382 -0.212 1.00 0.00 H new ATOM 0 HB3 CYS B 39 -4.981 -1.347 0.274 1.00 0.00 H new ATOM 0 HG CYS B 39 -4.126 -2.846 -1.787 1.00 0.00 H new ATOM 576 N PRO B 40 -7.539 0.425 -1.911 1.00 0.00 N ATOM 577 CA PRO B 40 -8.906 0.075 -2.237 1.00 0.00 C ATOM 578 C PRO B 40 -9.032 -1.420 -2.552 1.00 0.00 C ATOM 579 O PRO B 40 -10.131 -1.967 -2.475 1.00 0.00 O ATOM 580 CB PRO B 40 -9.238 0.939 -3.443 1.00 0.00 C ATOM 581 CG PRO B 40 -7.922 0.988 -4.208 1.00 0.00 C ATOM 582 CD PRO B 40 -6.891 0.981 -3.083 1.00 0.00 C ATOM 0 HA PRO B 40 -9.594 0.252 -1.410 1.00 0.00 H new ATOM 0 HB2 PRO B 40 -10.037 0.503 -4.043 1.00 0.00 H new ATOM 0 HB3 PRO B 40 -9.569 1.934 -3.147 1.00 0.00 H new ATOM 0 HG2 PRO B 40 -7.805 0.131 -4.872 1.00 0.00 H new ATOM 0 HG3 PRO B 40 -7.844 1.883 -4.826 1.00 0.00 H new ATOM 0 HD2 PRO B 40 -6.022 0.385 -3.361 1.00 0.00 H new ATOM 0 HD3 PRO B 40 -6.534 1.991 -2.882 1.00 0.00 H new ATOM 590 N LYS B 41 -7.911 -2.070 -2.900 1.00 0.00 N ATOM 591 CA LYS B 41 -7.835 -3.508 -3.135 1.00 0.00 C ATOM 592 C LYS B 41 -7.988 -4.283 -1.823 1.00 0.00 C ATOM 593 O LYS B 41 -8.472 -5.413 -1.824 1.00 0.00 O ATOM 594 CB LYS B 41 -6.493 -3.900 -3.778 1.00 0.00 C ATOM 595 CG LYS B 41 -5.975 -2.991 -4.902 1.00 0.00 C ATOM 596 CD LYS B 41 -6.829 -3.061 -6.167 1.00 0.00 C ATOM 597 CE LYS B 41 -6.228 -2.140 -7.234 1.00 0.00 C ATOM 598 NZ LYS B 41 -6.995 -2.197 -8.489 1.00 0.00 N ATOM 0 H LYS B 41 -7.017 -1.595 -3.027 1.00 0.00 H new ATOM 0 HA LYS B 41 -8.649 -3.762 -3.813 1.00 0.00 H new ATOM 0 HB2 LYS B 41 -5.737 -3.935 -2.993 1.00 0.00 H new ATOM 0 HB3 LYS B 41 -6.588 -4.911 -4.175 1.00 0.00 H new ATOM 0 HG2 LYS B 41 -5.947 -1.961 -4.545 1.00 0.00 H new ATOM 0 HG3 LYS B 41 -4.950 -3.272 -5.146 1.00 0.00 H new ATOM 0 HD2 LYS B 41 -6.870 -4.086 -6.536 1.00 0.00 H new ATOM 0 HD3 LYS B 41 -7.853 -2.761 -5.946 1.00 0.00 H new ATOM 0 HE2 LYS B 41 -6.210 -1.115 -6.863 1.00 0.00 H new ATOM 0 HE3 LYS B 41 -5.194 -2.428 -7.425 1.00 0.00 H new ATOM 0 HZ1 LYS B 41 -6.562 -1.562 -9.190 1.00 0.00 H new ATOM 0 HZ2 LYS B 41 -6.991 -3.171 -8.854 1.00 0.00 H new ATOM 0 HZ3 LYS B 41 -7.975 -1.898 -8.311 1.00 0.00 H new ATOM 612 N LYS B 42 -7.530 -3.689 -0.714 1.00 0.00 N ATOM 613 CA LYS B 42 -7.417 -4.324 0.582 1.00 0.00 C ATOM 614 C LYS B 42 -8.804 -4.644 1.154 1.00 0.00 C ATOM 615 O LYS B 42 -9.755 -3.919 0.865 1.00 0.00 O ATOM 616 CB LYS B 42 -6.663 -3.358 1.513 1.00 0.00 C ATOM 617 CG LYS B 42 -5.319 -3.928 1.966 1.00 0.00 C ATOM 618 CD LYS B 42 -4.533 -2.945 2.843 1.00 0.00 C ATOM 619 CE LYS B 42 -4.972 -2.940 4.313 1.00 0.00 C ATOM 620 NZ LYS B 42 -4.759 -4.247 4.961 1.00 0.00 N ATOM 0 H LYS B 42 -7.220 -2.717 -0.706 1.00 0.00 H new ATOM 0 HA LYS B 42 -6.876 -5.266 0.491 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -6.500 -2.412 0.997 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -7.278 -3.143 2.387 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -5.487 -4.851 2.521 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -4.723 -4.186 1.091 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -3.473 -3.193 2.791 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -4.645 -1.940 2.436 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -4.417 -2.173 4.854 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -6.027 -2.673 4.375 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -4.757 -4.126 5.994 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -5.524 -4.897 4.690 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -3.846 -4.641 4.656 1.00 0.00 H new