USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 258 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: A 22 CYS SG : rot -155:sc= 0.663! USER MOD Set 1.2: A 25 CYS SG : rot 124:sc= 0.457 USER MOD Set 1.3: A 36 CYS SG : rot 135:sc= 1.77 USER MOD Set 1.4: A 39 CYS SG : rot -40:sc= 1.66 USER MOD Set 1.5: A 41 SER OG : rot 114:sc= 1.36 USER MOD Single : A 19 LYS NZ :NH3+ -150:sc= -0.124 (180deg=-0.621) USER MOD Single : A 20 LYS NZ :NH3+ 164:sc= 1.11 (180deg=0.766) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -2.65! C(o=-2.7!,f=-11!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 HIS : no HD1:sc=-0.000233 X(o=-0.00023,f=0) USER MOD Single : A 42 THR OG1 : rot 7:sc= 1.03 USER MOD Single : A 43 ASN : amide:sc= -0.115 K(o=-0.11,f=-1.9) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 309 N LYS A 19 -2.075 -0.184 0.118 1.00 0.00 N ATOM 310 CA LYS A 19 -0.841 0.542 -0.117 1.00 0.00 C ATOM 311 C LYS A 19 -1.116 1.916 -0.713 1.00 0.00 C ATOM 312 O LYS A 19 -2.192 2.175 -1.259 1.00 0.00 O ATOM 313 CB LYS A 19 0.074 -0.249 -1.042 1.00 0.00 C ATOM 314 CG LYS A 19 0.386 -1.644 -0.528 1.00 0.00 C ATOM 315 CD LYS A 19 1.259 -1.595 0.713 1.00 0.00 C ATOM 316 CE LYS A 19 2.494 -2.469 0.561 1.00 0.00 C ATOM 317 NZ LYS A 19 2.163 -3.862 0.152 1.00 0.00 N ATOM 0 HA LYS A 19 -0.347 0.677 0.845 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.393 -0.327 -2.024 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.007 0.299 -1.175 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.544 -2.166 -0.300 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.890 -2.216 -1.307 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.562 -0.566 0.906 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.683 -1.925 1.578 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.160 -2.025 -0.179 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.037 -2.491 1.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.877 -4.515 0.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.226 -4.119 0.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.154 -3.926 -0.886 1.00 0.00 H new ATOM 331 N LYS A 20 -0.128 2.781 -0.596 1.00 0.00 N ATOM 332 CA LYS A 20 -0.217 4.144 -1.100 1.00 0.00 C ATOM 333 C LYS A 20 0.558 4.280 -2.394 1.00 0.00 C ATOM 334 O LYS A 20 1.739 3.939 -2.460 1.00 0.00 O ATOM 335 CB LYS A 20 0.347 5.112 -0.066 1.00 0.00 C ATOM 336 CG LYS A 20 -0.136 4.825 1.341 1.00 0.00 C ATOM 337 CD LYS A 20 0.598 5.657 2.370 1.00 0.00 C ATOM 338 CE LYS A 20 2.087 5.362 2.366 1.00 0.00 C ATOM 339 NZ LYS A 20 2.796 6.186 3.375 1.00 0.00 N ATOM 0 H LYS A 20 0.762 2.562 -0.149 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.264 4.379 -1.289 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.436 5.063 -0.087 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.068 6.130 -0.339 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.205 5.027 1.406 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.002 3.767 1.564 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.435 6.715 2.166 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.189 5.456 3.360 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.252 4.305 2.574 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.498 5.560 1.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.741 5.788 3.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.890 7.160 3.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.255 6.189 4.263 1.00 0.00 H new ATOM 353 N VAL A 21 -0.098 4.790 -3.413 1.00 0.00 N ATOM 354 CA VAL A 21 0.533 4.959 -4.702 1.00 0.00 C ATOM 355 C VAL A 21 0.878 6.427 -4.933 1.00 0.00 C ATOM 356 O VAL A 21 0.040 7.309 -4.770 1.00 0.00 O ATOM 357 CB VAL A 21 -0.356 4.410 -5.846 1.00 0.00 C ATOM 358 CG1 VAL A 21 -1.731 5.059 -5.847 1.00 0.00 C ATOM 359 CG2 VAL A 21 0.328 4.595 -7.189 1.00 0.00 C ATOM 0 H VAL A 21 -1.070 5.095 -3.373 1.00 0.00 H new ATOM 0 HA VAL A 21 1.457 4.381 -4.705 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.498 3.343 -5.673 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.326 4.649 -6.663 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.229 4.858 -4.898 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.625 6.136 -5.980 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.312 4.203 -7.980 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.510 5.656 -7.361 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.277 4.059 -7.191 1.00 0.00 H new ATOM 369 N CYS A 22 2.137 6.678 -5.239 1.00 0.00 N ATOM 370 CA CYS A 22 2.614 8.013 -5.564 1.00 0.00 C ATOM 371 C CYS A 22 1.858 8.593 -6.753 1.00 0.00 C ATOM 372 O CYS A 22 1.622 7.905 -7.741 1.00 0.00 O ATOM 373 CB CYS A 22 4.105 7.933 -5.870 1.00 0.00 C ATOM 374 SG CYS A 22 4.851 9.427 -6.598 1.00 0.00 S ATOM 0 H CYS A 22 2.862 5.961 -5.270 1.00 0.00 H new ATOM 0 HA CYS A 22 2.441 8.674 -4.715 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.634 7.700 -4.946 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.272 7.099 -6.551 1.00 0.00 H new ATOM 0 HG CYS A 22 5.912 9.097 -7.273 1.00 0.00 H new ATOM 379 N ARG A 23 1.486 9.861 -6.655 1.00 0.00 N ATOM 380 CA ARG A 23 0.780 10.524 -7.746 1.00 0.00 C ATOM 381 C ARG A 23 1.757 11.036 -8.805 1.00 0.00 C ATOM 382 O ARG A 23 1.344 11.529 -9.852 1.00 0.00 O ATOM 383 CB ARG A 23 -0.074 11.684 -7.224 1.00 0.00 C ATOM 384 CG ARG A 23 0.720 12.756 -6.493 1.00 0.00 C ATOM 385 CD ARG A 23 -0.087 14.034 -6.330 1.00 0.00 C ATOM 386 NE ARG A 23 -1.344 13.820 -5.616 1.00 0.00 N ATOM 387 CZ ARG A 23 -2.493 14.403 -5.960 1.00 0.00 C ATOM 388 NH1 ARG A 23 -2.547 15.188 -7.030 1.00 0.00 N ATOM 389 NH2 ARG A 23 -3.587 14.195 -5.239 1.00 0.00 N ATOM 0 H ARG A 23 1.658 10.449 -5.839 1.00 0.00 H new ATOM 0 HA ARG A 23 0.124 9.785 -8.205 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.598 12.143 -8.063 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.835 11.288 -6.552 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.017 12.385 -5.512 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.636 12.971 -7.044 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.511 14.770 -5.792 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.299 14.453 -7.314 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.342 13.192 -4.812 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.709 15.346 -7.590 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.426 15.633 -7.292 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.550 13.588 -4.420 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.465 14.642 -5.504 1.00 0.00 H new ATOM 403 N LYS A 24 3.048 10.912 -8.529 1.00 0.00 N ATOM 404 CA LYS A 24 4.074 11.412 -9.429 1.00 0.00 C ATOM 405 C LYS A 24 4.574 10.284 -10.325 1.00 0.00 C ATOM 406 O LYS A 24 4.527 10.384 -11.550 1.00 0.00 O ATOM 407 CB LYS A 24 5.244 12.002 -8.629 1.00 0.00 C ATOM 408 CG LYS A 24 4.828 12.976 -7.530 1.00 0.00 C ATOM 409 CD LYS A 24 4.756 14.420 -8.015 1.00 0.00 C ATOM 410 CE LYS A 24 3.619 14.656 -8.995 1.00 0.00 C ATOM 411 NZ LYS A 24 3.465 16.099 -9.310 1.00 0.00 N ATOM 0 H LYS A 24 3.409 10.467 -7.685 1.00 0.00 H new ATOM 0 HA LYS A 24 3.643 12.197 -10.050 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.809 11.186 -8.179 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.917 12.515 -9.317 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.855 12.680 -7.138 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.537 12.910 -6.705 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.633 15.081 -7.157 1.00 0.00 H new ATOM 0 HD3 LYS A 24 5.700 14.686 -8.490 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.807 14.100 -9.913 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.689 14.273 -8.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.681 16.226 -9.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.262 16.625 -8.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.345 16.458 -9.733 1.00 0.00 H new ATOM 425 N CYS A 25 5.034 9.202 -9.703 1.00 0.00 N ATOM 426 CA CYS A 25 5.568 8.067 -10.444 1.00 0.00 C ATOM 427 C CYS A 25 4.494 7.018 -10.656 1.00 0.00 C ATOM 428 O CYS A 25 4.487 6.298 -11.653 1.00 0.00 O ATOM 429 CB CYS A 25 6.719 7.398 -9.681 1.00 0.00 C ATOM 430 SG CYS A 25 7.847 8.536 -8.819 1.00 0.00 S ATOM 0 H CYS A 25 5.047 9.089 -8.689 1.00 0.00 H new ATOM 0 HA CYS A 25 5.926 8.452 -11.399 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.296 6.709 -8.950 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.300 6.800 -10.384 1.00 0.00 H new ATOM 0 HG CYS A 25 7.898 8.224 -7.558 1.00 0.00 H new ATOM 435 N GLY A 26 3.573 6.947 -9.708 1.00 0.00 N ATOM 436 CA GLY A 26 2.718 5.789 -9.608 1.00 0.00 C ATOM 437 C GLY A 26 3.402 4.716 -8.794 1.00 0.00 C ATOM 438 O GLY A 26 3.087 3.531 -8.894 1.00 0.00 O ATOM 0 H GLY A 26 3.404 7.670 -9.009 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.772 6.064 -9.142 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.485 5.410 -10.603 1.00 0.00 H new ATOM 442 N ALA A 27 4.364 5.157 -7.991 1.00 0.00 N ATOM 443 CA ALA A 27 5.143 4.269 -7.147 1.00 0.00 C ATOM 444 C ALA A 27 4.373 3.889 -5.899 1.00 0.00 C ATOM 445 O ALA A 27 4.075 4.740 -5.058 1.00 0.00 O ATOM 446 CB ALA A 27 6.462 4.927 -6.765 1.00 0.00 C ATOM 0 H ALA A 27 4.623 6.140 -7.909 1.00 0.00 H new ATOM 0 HA ALA A 27 5.348 3.360 -7.713 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.036 4.250 -6.132 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.031 5.151 -7.667 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.264 5.851 -6.222 1.00 0.00 H new ATOM 452 N LEU A 28 4.054 2.619 -5.784 1.00 0.00 N ATOM 453 CA LEU A 28 3.334 2.124 -4.631 1.00 0.00 C ATOM 454 C LEU A 28 4.307 1.866 -3.490 1.00 0.00 C ATOM 455 O LEU A 28 5.245 1.081 -3.624 1.00 0.00 O ATOM 456 CB LEU A 28 2.563 0.851 -4.988 1.00 0.00 C ATOM 457 CG LEU A 28 1.739 0.939 -6.276 1.00 0.00 C ATOM 458 CD1 LEU A 28 2.496 0.327 -7.446 1.00 0.00 C ATOM 459 CD2 LEU A 28 0.386 0.266 -6.094 1.00 0.00 C ATOM 0 H LEU A 28 4.283 1.907 -6.478 1.00 0.00 H new ATOM 0 HA LEU A 28 2.612 2.875 -4.311 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.272 0.028 -5.082 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.896 0.604 -4.162 1.00 0.00 H new ATOM 0 HG LEU A 28 1.568 1.992 -6.500 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.891 0.401 -8.350 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.434 0.862 -7.592 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.706 -0.722 -7.235 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.184 0.339 -7.020 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.533 -0.784 -5.840 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.161 0.760 -5.291 1.00 0.00 H new ATOM 471 N ASN A 29 4.096 2.553 -2.382 1.00 0.00 N ATOM 472 CA ASN A 29 4.963 2.440 -1.226 1.00 0.00 C ATOM 473 C ASN A 29 4.244 1.659 -0.140 1.00 0.00 C ATOM 474 O ASN A 29 3.011 1.598 -0.133 1.00 0.00 O ATOM 475 CB ASN A 29 5.331 3.836 -0.718 1.00 0.00 C ATOM 476 CG ASN A 29 6.303 4.549 -1.640 1.00 0.00 C ATOM 477 OD1 ASN A 29 7.502 4.514 -1.427 1.00 0.00 O ATOM 478 ND2 ASN A 29 5.796 5.184 -2.686 1.00 0.00 N ATOM 0 H ASN A 29 3.320 3.204 -2.259 1.00 0.00 H new ATOM 0 HA ASN A 29 5.878 1.916 -1.501 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.425 4.434 -0.617 1.00 0.00 H new ATOM 0 HB3 ASN A 29 5.771 3.754 0.276 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.414 5.662 -3.341 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.787 5.195 -2.836 1.00 0.00 H new ATOM 485 N PRO A 30 4.982 1.037 0.783 1.00 0.00 N ATOM 486 CA PRO A 30 4.371 0.309 1.882 1.00 0.00 C ATOM 487 C PRO A 30 3.686 1.261 2.852 1.00 0.00 C ATOM 488 O PRO A 30 4.009 2.450 2.903 1.00 0.00 O ATOM 489 CB PRO A 30 5.546 -0.402 2.554 1.00 0.00 C ATOM 490 CG PRO A 30 6.737 0.415 2.201 1.00 0.00 C ATOM 491 CD PRO A 30 6.455 1.003 0.841 1.00 0.00 C ATOM 0 HA PRO A 30 3.598 -0.383 1.547 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.410 -0.457 3.634 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.648 -1.426 2.193 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.903 1.201 2.938 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.638 -0.198 2.181 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.884 1.999 0.737 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.875 0.390 0.043 1.00 0.00 H new ATOM 499 N ILE A 31 2.743 0.736 3.615 1.00 0.00 N ATOM 500 CA ILE A 31 2.025 1.528 4.608 1.00 0.00 C ATOM 501 C ILE A 31 2.987 2.080 5.671 1.00 0.00 C ATOM 502 O ILE A 31 2.643 2.992 6.422 1.00 0.00 O ATOM 503 CB ILE A 31 0.907 0.698 5.294 1.00 0.00 C ATOM 504 CG1 ILE A 31 1.483 -0.374 6.241 1.00 0.00 C ATOM 505 CG2 ILE A 31 0.019 0.052 4.237 1.00 0.00 C ATOM 506 CD1 ILE A 31 2.181 -1.530 5.548 1.00 0.00 C ATOM 0 H ILE A 31 2.453 -0.241 3.568 1.00 0.00 H new ATOM 0 HA ILE A 31 1.562 2.363 4.081 1.00 0.00 H new ATOM 0 HB ILE A 31 0.311 1.379 5.902 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.189 0.104 6.920 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.673 -0.772 6.852 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.764 -0.529 4.725 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.436 0.827 3.620 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.620 -0.605 3.609 1.00 0.00 H new ATOM 0 HD11 ILE A 31 2.552 -2.231 6.295 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.476 -2.039 4.891 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.017 -1.151 4.960 1.00 0.00 H new ATOM 518 N ARG A 32 4.198 1.524 5.712 1.00 0.00 N ATOM 519 CA ARG A 32 5.214 1.935 6.676 1.00 0.00 C ATOM 520 C ARG A 32 6.058 3.091 6.150 1.00 0.00 C ATOM 521 O ARG A 32 6.701 3.800 6.924 1.00 0.00 O ATOM 522 CB ARG A 32 6.132 0.762 7.008 1.00 0.00 C ATOM 523 CG ARG A 32 5.413 -0.422 7.623 1.00 0.00 C ATOM 524 CD ARG A 32 4.722 -0.042 8.924 1.00 0.00 C ATOM 525 NE ARG A 32 5.649 0.556 9.885 1.00 0.00 N ATOM 526 CZ ARG A 32 5.338 0.839 11.148 1.00 0.00 C ATOM 527 NH1 ARG A 32 4.119 0.595 11.615 1.00 0.00 N ATOM 528 NH2 ARG A 32 6.248 1.377 11.947 1.00 0.00 N ATOM 0 H ARG A 32 4.499 0.781 5.082 1.00 0.00 H new ATOM 0 HA ARG A 32 4.692 2.268 7.573 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.635 0.437 6.097 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.907 1.102 7.695 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.676 -0.808 6.918 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.126 -1.225 7.810 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.915 0.660 8.714 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.266 -0.929 9.364 1.00 0.00 H new ATOM 0 HE ARG A 32 6.594 0.770 9.567 1.00 0.00 H new ATOM 0 HH11 ARG A 32 3.411 0.187 11.004 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.891 0.815 12.584 1.00 0.00 H new ATOM 0 HH21 ARG A 32 7.185 1.573 11.594 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.012 1.595 12.915 1.00 0.00 H new ATOM 542 N ALA A 33 6.063 3.275 4.836 1.00 0.00 N ATOM 543 CA ALA A 33 6.875 4.314 4.222 1.00 0.00 C ATOM 544 C ALA A 33 6.286 5.683 4.495 1.00 0.00 C ATOM 545 O ALA A 33 5.071 5.845 4.529 1.00 0.00 O ATOM 546 CB ALA A 33 6.995 4.093 2.725 1.00 0.00 C ATOM 0 H ALA A 33 5.516 2.720 4.178 1.00 0.00 H new ATOM 0 HA ALA A 33 7.871 4.264 4.662 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.607 4.883 2.289 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.462 3.126 2.536 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.003 4.111 2.274 1.00 0.00 H new ATOM 552 N THR A 34 7.147 6.660 4.690 1.00 0.00 N ATOM 553 CA THR A 34 6.707 8.014 4.958 1.00 0.00 C ATOM 554 C THR A 34 6.415 8.756 3.658 1.00 0.00 C ATOM 555 O THR A 34 5.549 9.632 3.610 1.00 0.00 O ATOM 556 CB THR A 34 7.765 8.775 5.798 1.00 0.00 C ATOM 557 OG1 THR A 34 7.407 10.154 5.962 1.00 0.00 O ATOM 558 CG2 THR A 34 9.140 8.676 5.152 1.00 0.00 C ATOM 0 H THR A 34 8.160 6.541 4.668 1.00 0.00 H new ATOM 0 HA THR A 34 5.783 7.964 5.534 1.00 0.00 H new ATOM 0 HB THR A 34 7.798 8.306 6.782 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.091 10.608 6.497 1.00 0.00 H new ATOM 0 HG21 THR A 34 9.867 9.217 5.758 1.00 0.00 H new ATOM 0 HG22 THR A 34 9.434 7.629 5.081 1.00 0.00 H new ATOM 0 HG23 THR A 34 9.105 9.111 4.153 1.00 0.00 H new ATOM 566 N LYS A 35 7.107 8.377 2.596 1.00 0.00 N ATOM 567 CA LYS A 35 6.905 9.006 1.311 1.00 0.00 C ATOM 568 C LYS A 35 7.344 8.087 0.189 1.00 0.00 C ATOM 569 O LYS A 35 7.717 6.941 0.421 1.00 0.00 O ATOM 570 CB LYS A 35 7.666 10.331 1.234 1.00 0.00 C ATOM 571 CG LYS A 35 9.177 10.183 1.301 1.00 0.00 C ATOM 572 CD LYS A 35 9.846 11.534 1.472 1.00 0.00 C ATOM 573 CE LYS A 35 11.255 11.392 2.027 1.00 0.00 C ATOM 574 NZ LYS A 35 11.803 12.692 2.491 1.00 0.00 N ATOM 0 H LYS A 35 7.811 7.639 2.603 1.00 0.00 H new ATOM 0 HA LYS A 35 5.840 9.208 1.198 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.402 10.836 0.305 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.338 10.974 2.051 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.446 9.532 2.132 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.540 9.705 0.391 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.882 12.047 0.511 1.00 0.00 H new ATOM 0 HD3 LYS A 35 9.251 12.154 2.142 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.249 10.684 2.856 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.907 10.977 1.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 12.764 12.551 2.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 11.833 13.360 1.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 11.195 13.077 3.242 1.00 0.00 H new ATOM 588 N CYS A 36 7.287 8.612 -1.019 1.00 0.00 N ATOM 589 CA CYS A 36 7.680 7.882 -2.207 1.00 0.00 C ATOM 590 C CYS A 36 9.142 7.482 -2.154 1.00 0.00 C ATOM 591 O CYS A 36 10.015 8.327 -1.964 1.00 0.00 O ATOM 592 CB CYS A 36 7.460 8.761 -3.411 1.00 0.00 C ATOM 593 SG CYS A 36 7.843 7.989 -5.008 1.00 0.00 S ATOM 0 H CYS A 36 6.965 9.562 -1.204 1.00 0.00 H new ATOM 0 HA CYS A 36 7.078 6.975 -2.269 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.419 9.083 -3.421 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.070 9.658 -3.303 1.00 0.00 H new ATOM 0 HG CYS A 36 6.893 8.252 -5.856 1.00 0.00 H new ATOM 598 N ARG A 37 9.403 6.206 -2.351 1.00 0.00 N ATOM 599 CA ARG A 37 10.766 5.700 -2.390 1.00 0.00 C ATOM 600 C ARG A 37 11.398 5.913 -3.761 1.00 0.00 C ATOM 601 O ARG A 37 12.456 5.367 -4.057 1.00 0.00 O ATOM 602 CB ARG A 37 10.786 4.214 -1.990 1.00 0.00 C ATOM 603 CG ARG A 37 9.831 3.341 -2.796 1.00 0.00 C ATOM 604 CD ARG A 37 9.431 2.086 -2.031 1.00 0.00 C ATOM 605 NE ARG A 37 8.358 1.343 -2.694 1.00 0.00 N ATOM 606 CZ ARG A 37 8.445 0.056 -3.037 1.00 0.00 C ATOM 607 NH1 ARG A 37 9.590 -0.600 -2.891 1.00 0.00 N ATOM 608 NH2 ARG A 37 7.395 -0.563 -3.553 1.00 0.00 N ATOM 0 H ARG A 37 8.686 5.494 -2.488 1.00 0.00 H new ATOM 0 HA ARG A 37 11.364 6.261 -1.671 1.00 0.00 H new ATOM 0 HB2 ARG A 37 11.799 3.830 -2.108 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.534 4.130 -0.933 1.00 0.00 H new ATOM 0 HG2 ARG A 37 8.938 3.914 -3.047 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.303 3.058 -3.737 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.301 1.439 -1.920 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.110 2.363 -1.027 1.00 0.00 H new ATOM 0 HE ARG A 37 7.492 1.838 -2.907 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.408 -0.121 -2.515 1.00 0.00 H new ATOM 0 HH12 ARG A 37 9.652 -1.583 -3.155 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.520 -0.057 -3.688 1.00 0.00 H new ATOM 0 HH22 ARG A 37 7.461 -1.546 -3.815 1.00 0.00 H new ATOM 622 N ARG A 38 10.750 6.721 -4.593 1.00 0.00 N ATOM 623 CA ARG A 38 11.301 7.049 -5.906 1.00 0.00 C ATOM 624 C ARG A 38 11.578 8.545 -6.055 1.00 0.00 C ATOM 625 O ARG A 38 12.628 8.933 -6.562 1.00 0.00 O ATOM 626 CB ARG A 38 10.391 6.552 -7.037 1.00 0.00 C ATOM 627 CG ARG A 38 10.525 5.058 -7.314 1.00 0.00 C ATOM 628 CD ARG A 38 9.975 4.221 -6.171 1.00 0.00 C ATOM 629 NE ARG A 38 10.515 2.863 -6.151 1.00 0.00 N ATOM 630 CZ ARG A 38 9.821 1.770 -6.463 1.00 0.00 C ATOM 631 NH1 ARG A 38 8.621 1.865 -7.014 1.00 0.00 N ATOM 632 NH2 ARG A 38 10.351 0.570 -6.265 1.00 0.00 N ATOM 0 H ARG A 38 9.852 7.158 -4.386 1.00 0.00 H new ATOM 0 HA ARG A 38 12.256 6.528 -5.983 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.355 6.775 -6.783 1.00 0.00 H new ATOM 0 HB3 ARG A 38 10.622 7.104 -7.948 1.00 0.00 H new ATOM 0 HG2 ARG A 38 9.995 4.810 -8.234 1.00 0.00 H new ATOM 0 HG3 ARG A 38 11.574 4.811 -7.474 1.00 0.00 H new ATOM 0 HD2 ARG A 38 10.204 4.712 -5.225 1.00 0.00 H new ATOM 0 HD3 ARG A 38 8.889 4.174 -6.251 1.00 0.00 H new ATOM 0 HE ARG A 38 11.491 2.744 -5.879 1.00 0.00 H new ATOM 0 HH11 ARG A 38 8.218 2.783 -7.204 1.00 0.00 H new ATOM 0 HH12 ARG A 38 8.099 1.021 -7.248 1.00 0.00 H new ATOM 0 HH21 ARG A 38 11.289 0.485 -5.874 1.00 0.00 H new ATOM 0 HH22 ARG A 38 9.820 -0.268 -6.504 1.00 0.00 H new ATOM 646 N CYS A 39 10.660 9.394 -5.602 1.00 0.00 N ATOM 647 CA CYS A 39 10.871 10.841 -5.736 1.00 0.00 C ATOM 648 C CYS A 39 10.787 11.562 -4.396 1.00 0.00 C ATOM 649 O CYS A 39 11.066 12.755 -4.325 1.00 0.00 O ATOM 650 CB CYS A 39 9.920 11.492 -6.766 1.00 0.00 C ATOM 651 SG CYS A 39 8.136 11.396 -6.380 1.00 0.00 S ATOM 0 H CYS A 39 9.786 9.122 -5.151 1.00 0.00 H new ATOM 0 HA CYS A 39 11.886 10.955 -6.115 1.00 0.00 H new ATOM 0 HB2 CYS A 39 10.193 12.542 -6.870 1.00 0.00 H new ATOM 0 HB3 CYS A 39 10.088 11.021 -7.735 1.00 0.00 H new ATOM 0 HG CYS A 39 7.863 10.228 -5.878 1.00 0.00 H new ATOM 656 N HIS A 40 10.416 10.842 -3.326 1.00 0.00 N ATOM 657 CA HIS A 40 10.449 11.407 -1.971 1.00 0.00 C ATOM 658 C HIS A 40 9.648 12.708 -1.887 1.00 0.00 C ATOM 659 O HIS A 40 10.045 13.654 -1.215 1.00 0.00 O ATOM 660 CB HIS A 40 11.899 11.668 -1.546 1.00 0.00 C ATOM 661 CG HIS A 40 12.787 10.464 -1.631 1.00 0.00 C ATOM 662 ND1 HIS A 40 13.853 10.371 -2.497 1.00 0.00 N ATOM 663 CD2 HIS A 40 12.764 9.301 -0.942 1.00 0.00 C ATOM 664 CE1 HIS A 40 14.450 9.207 -2.335 1.00 0.00 C ATOM 665 NE2 HIS A 40 13.810 8.535 -1.396 1.00 0.00 N ATOM 0 H HIS A 40 10.093 9.876 -3.373 1.00 0.00 H new ATOM 0 HA HIS A 40 9.993 10.682 -1.297 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.314 12.457 -2.173 1.00 0.00 H new ATOM 0 HB3 HIS A 40 11.905 12.039 -0.521 1.00 0.00 H new ATOM 0 HD2 HIS A 40 12.054 9.025 -0.176 1.00 0.00 H new ATOM 0 HE1 HIS A 40 15.317 8.861 -2.879 1.00 0.00 H new ATOM 0 HE2 HIS A 40 14.052 7.602 -1.063 1.00 0.00 H new ATOM 674 N SER A 41 8.495 12.722 -2.529 1.00 0.00 N ATOM 675 CA SER A 41 7.717 13.949 -2.678 1.00 0.00 C ATOM 676 C SER A 41 6.524 13.969 -1.732 1.00 0.00 C ATOM 677 O SER A 41 5.685 14.862 -1.805 1.00 0.00 O ATOM 678 CB SER A 41 7.238 14.089 -4.124 1.00 0.00 C ATOM 679 OG SER A 41 8.333 14.188 -5.013 1.00 0.00 O ATOM 0 H SER A 41 8.072 11.899 -2.958 1.00 0.00 H new ATOM 0 HA SER A 41 8.362 14.790 -2.424 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.624 13.229 -4.392 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.607 14.973 -4.218 1.00 0.00 H new ATOM 0 HG SER A 41 8.361 13.394 -5.587 1.00 0.00 H new ATOM 685 N THR A 42 6.466 12.968 -0.852 1.00 0.00 N ATOM 686 CA THR A 42 5.385 12.818 0.135 1.00 0.00 C ATOM 687 C THR A 42 3.990 12.891 -0.498 1.00 0.00 C ATOM 688 O THR A 42 2.998 13.128 0.189 1.00 0.00 O ATOM 689 CB THR A 42 5.497 13.866 1.270 1.00 0.00 C ATOM 690 OG1 THR A 42 5.342 15.199 0.762 1.00 0.00 O ATOM 691 CG2 THR A 42 6.840 13.748 1.968 1.00 0.00 C ATOM 0 H THR A 42 7.170 12.232 -0.800 1.00 0.00 H new ATOM 0 HA THR A 42 5.509 11.821 0.558 1.00 0.00 H new ATOM 0 HB THR A 42 4.697 13.668 1.983 1.00 0.00 H new ATOM 0 HG1 THR A 42 5.088 15.161 -0.184 1.00 0.00 H new ATOM 0 HG21 THR A 42 6.903 14.491 2.763 1.00 0.00 H new ATOM 0 HG22 THR A 42 6.942 12.750 2.395 1.00 0.00 H new ATOM 0 HG23 THR A 42 7.640 13.918 1.248 1.00 0.00 H new ATOM 699 N ASN A 43 3.916 12.647 -1.801 1.00 0.00 N ATOM 700 CA ASN A 43 2.652 12.716 -2.517 1.00 0.00 C ATOM 701 C ASN A 43 2.185 11.326 -2.904 1.00 0.00 C ATOM 702 O ASN A 43 2.354 10.883 -4.045 1.00 0.00 O ATOM 703 CB ASN A 43 2.764 13.611 -3.754 1.00 0.00 C ATOM 704 CG ASN A 43 2.306 15.033 -3.485 1.00 0.00 C ATOM 705 OD1 ASN A 43 1.130 15.352 -3.638 1.00 0.00 O ATOM 706 ND2 ASN A 43 3.224 15.897 -3.082 1.00 0.00 N ATOM 0 H ASN A 43 4.717 12.400 -2.382 1.00 0.00 H new ATOM 0 HA ASN A 43 1.912 13.159 -1.851 1.00 0.00 H new ATOM 0 HB2 ASN A 43 3.799 13.624 -4.096 1.00 0.00 H new ATOM 0 HB3 ASN A 43 2.167 13.187 -4.561 1.00 0.00 H new ATOM 0 HD21 ASN A 43 2.964 16.864 -2.887 1.00 0.00 H new ATOM 0 HD22 ASN A 43 4.192 15.596 -2.966 1.00 0.00 H new ATOM 713 N LEU A 44 1.647 10.627 -1.925 1.00 0.00 N ATOM 714 CA LEU A 44 1.111 9.294 -2.132 1.00 0.00 C ATOM 715 C LEU A 44 -0.386 9.309 -1.869 1.00 0.00 C ATOM 716 O LEU A 44 -0.895 10.227 -1.226 1.00 0.00 O ATOM 717 CB LEU A 44 1.788 8.302 -1.179 1.00 0.00 C ATOM 718 CG LEU A 44 3.292 8.506 -0.977 1.00 0.00 C ATOM 719 CD1 LEU A 44 3.821 7.580 0.110 1.00 0.00 C ATOM 720 CD2 LEU A 44 4.045 8.285 -2.278 1.00 0.00 C ATOM 0 H LEU A 44 1.568 10.964 -0.966 1.00 0.00 H new ATOM 0 HA LEU A 44 1.302 8.986 -3.160 1.00 0.00 H new ATOM 0 HB2 LEU A 44 1.297 8.364 -0.208 1.00 0.00 H new ATOM 0 HB3 LEU A 44 1.623 7.292 -1.556 1.00 0.00 H new ATOM 0 HG LEU A 44 3.454 9.536 -0.658 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.891 7.742 0.237 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.309 7.791 1.049 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.642 6.544 -0.176 1.00 0.00 H new ATOM 0 HD21 LEU A 44 5.112 8.435 -2.111 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.872 7.268 -2.630 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.692 8.993 -3.028 1.00 0.00 H new ATOM 732 N ARG A 45 -1.092 8.320 -2.379 1.00 0.00 N ATOM 733 CA ARG A 45 -2.497 8.145 -2.053 1.00 0.00 C ATOM 734 C ARG A 45 -2.785 6.682 -1.748 1.00 0.00 C ATOM 735 O ARG A 45 -2.541 5.804 -2.576 1.00 0.00 O ATOM 736 CB ARG A 45 -3.411 8.657 -3.175 1.00 0.00 C ATOM 737 CG ARG A 45 -3.097 8.104 -4.556 1.00 0.00 C ATOM 738 CD ARG A 45 -2.309 9.108 -5.385 1.00 0.00 C ATOM 739 NE ARG A 45 -2.051 8.633 -6.747 1.00 0.00 N ATOM 740 CZ ARG A 45 -2.619 9.159 -7.838 1.00 0.00 C ATOM 741 NH1 ARG A 45 -3.535 10.114 -7.718 1.00 0.00 N ATOM 742 NH2 ARG A 45 -2.278 8.722 -9.045 1.00 0.00 N ATOM 0 H ARG A 45 -0.717 7.623 -3.022 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.711 8.741 -1.166 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.443 8.409 -2.926 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -3.345 9.744 -3.211 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.526 7.180 -4.460 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.025 7.853 -5.070 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.859 10.048 -5.430 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.360 9.317 -4.891 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.401 7.857 -6.870 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -3.806 10.447 -6.793 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -3.967 10.514 -8.551 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.581 7.983 -9.142 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.713 9.125 -9.875 1.00 0.00 H new ATOM 756 N LEU A 46 -3.270 6.428 -0.543 1.00 0.00 N ATOM 757 CA LEU A 46 -3.577 5.075 -0.110 1.00 0.00 C ATOM 758 C LEU A 46 -4.915 4.642 -0.691 1.00 0.00 C ATOM 759 O LEU A 46 -5.914 5.355 -0.566 1.00 0.00 O ATOM 760 CB LEU A 46 -3.592 5.004 1.421 1.00 0.00 C ATOM 761 CG LEU A 46 -3.588 3.592 2.016 1.00 0.00 C ATOM 762 CD1 LEU A 46 -2.634 3.517 3.194 1.00 0.00 C ATOM 763 CD2 LEU A 46 -4.987 3.185 2.448 1.00 0.00 C ATOM 0 H LEU A 46 -3.460 7.146 0.156 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.807 4.394 -0.472 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -2.723 5.542 1.801 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -4.476 5.529 1.783 1.00 0.00 H new ATOM 0 HG LEU A 46 -3.250 2.899 1.245 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.643 2.508 3.606 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.626 3.765 2.862 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -2.947 4.224 3.962 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -4.960 2.179 2.867 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -5.353 3.883 3.201 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -5.653 3.201 1.585 1.00 0.00 H new ATOM 775 N LYS A 47 -4.921 3.487 -1.343 1.00 0.00 N ATOM 776 CA LYS A 47 -6.117 2.988 -2.008 1.00 0.00 C ATOM 777 C LYS A 47 -7.216 2.659 -1.006 1.00 0.00 C ATOM 778 O LYS A 47 -6.944 2.260 0.126 1.00 0.00 O ATOM 779 CB LYS A 47 -5.793 1.752 -2.848 1.00 0.00 C ATOM 780 CG LYS A 47 -4.917 2.042 -4.054 1.00 0.00 C ATOM 781 CD LYS A 47 -4.765 0.811 -4.932 1.00 0.00 C ATOM 782 CE LYS A 47 -4.045 1.135 -6.230 1.00 0.00 C ATOM 783 NZ LYS A 47 -4.035 -0.024 -7.159 1.00 0.00 N ATOM 0 H LYS A 47 -4.108 2.876 -1.426 1.00 0.00 H new ATOM 0 HA LYS A 47 -6.479 3.780 -2.664 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -5.294 1.016 -2.217 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.725 1.301 -3.188 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -5.352 2.855 -4.635 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.935 2.378 -3.721 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -4.212 0.043 -4.391 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.749 0.398 -5.154 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.530 1.984 -6.713 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -3.020 1.435 -6.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.535 0.236 -8.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.550 -0.826 -6.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.013 -0.295 -7.387 1.00 0.00 H new