USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 217 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 55 TYR OH : rot 149:sc= 1.38 USER MOD Set 1.2: A 70 HIS : no HE2:sc= 0.932 K(o=2.3,f=-6.3!) USER MOD Set 2.1: A 49 HIS : no HE2:sc= 0.41 K(o=1.5,f=-6.1!) USER MOD Set 2.2: A 58 SER OG : rot 152:sc= 1.14 USER MOD Set 3.1: A 45 GLN : amide:sc= 0.883 K(o=0.48,f=-4.9!) USER MOD Set 3.2: A 46 HIS : no HD1:sc= -0.406 K(o=0.48,f=-11!) USER MOD Single : A 48 CYS SG : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= 0.586 K(o=0.59,f=-0.086) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= 0.737 K(o=0.74,f=-0.17) USER MOD Single : A 71 SER OG : rot 180:sc= -0.0684 USER MOD Single : A 73 GLN : amide:sc= 1.12 K(o=1.1,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 297 N CYS A 44 1.219 -1.039 -1.650 1.00 0.00 N ATOM 298 CA CYS A 44 0.179 -1.780 -0.955 1.00 0.00 C ATOM 299 C CYS A 44 -0.247 -2.992 -1.777 1.00 0.00 C ATOM 300 O CYS A 44 -1.433 -3.222 -1.996 1.00 0.00 O ATOM 301 CB CYS A 44 -0.988 -0.890 -0.520 1.00 0.00 C ATOM 302 SG CYS A 44 -0.556 0.183 0.859 1.00 0.00 S ATOM 0 HA CYS A 44 0.595 -2.158 -0.021 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.311 -0.280 -1.364 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.834 -1.517 -0.238 1.00 0.00 H new ATOM 307 N GLN A 45 0.765 -3.767 -2.185 1.00 0.00 N ATOM 308 CA GLN A 45 0.743 -5.025 -2.915 1.00 0.00 C ATOM 309 C GLN A 45 -0.637 -5.653 -3.142 1.00 0.00 C ATOM 310 O GLN A 45 -1.027 -5.874 -4.285 1.00 0.00 O ATOM 311 CB GLN A 45 1.678 -5.988 -2.168 1.00 0.00 C ATOM 312 CG GLN A 45 2.234 -7.092 -3.066 1.00 0.00 C ATOM 313 CD GLN A 45 2.972 -8.122 -2.241 1.00 0.00 C ATOM 314 OE1 GLN A 45 2.458 -9.199 -1.952 1.00 0.00 O ATOM 315 NE2 GLN A 45 4.172 -7.780 -1.813 1.00 0.00 N ATOM 0 H GLN A 45 1.726 -3.489 -1.985 1.00 0.00 H new ATOM 0 HA GLN A 45 1.077 -4.817 -3.931 1.00 0.00 H new ATOM 0 HB2 GLN A 45 2.506 -5.423 -1.740 1.00 0.00 H new ATOM 0 HB3 GLN A 45 1.137 -6.440 -1.337 1.00 0.00 H new ATOM 0 HG2 GLN A 45 1.420 -7.569 -3.612 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.906 -6.662 -3.808 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.568 -6.877 -2.073 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.704 -8.419 -1.222 1.00 0.00 H new ATOM 324 N HIS A 46 -1.330 -6.012 -2.057 1.00 0.00 N ATOM 325 CA HIS A 46 -2.628 -6.669 -2.113 1.00 0.00 C ATOM 326 C HIS A 46 -3.747 -5.641 -2.174 1.00 0.00 C ATOM 327 O HIS A 46 -4.285 -5.408 -3.255 1.00 0.00 O ATOM 328 CB HIS A 46 -2.787 -7.624 -0.931 1.00 0.00 C ATOM 329 CG HIS A 46 -1.823 -8.781 -0.933 1.00 0.00 C ATOM 330 ND1 HIS A 46 -1.862 -9.759 0.059 1.00 0.00 N ATOM 331 CD2 HIS A 46 -0.766 -9.038 -1.764 1.00 0.00 C ATOM 332 CE1 HIS A 46 -0.760 -10.487 -0.148 1.00 0.00 C ATOM 333 NE2 HIS A 46 -0.053 -10.075 -1.209 1.00 0.00 N ATOM 0 H HIS A 46 -0.997 -5.850 -1.107 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.689 -7.262 -3.025 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.660 -7.062 -0.006 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -3.805 -8.015 -0.929 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -0.535 -8.522 -2.684 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -0.470 -11.320 0.475 1.00 0.00 H new ATOM 0 HE2 HIS A 46 0.835 -10.454 -1.539 1.00 0.00 H new ATOM 341 N LEU A 47 -4.133 -5.049 -1.036 1.00 0.00 N ATOM 342 CA LEU A 47 -5.252 -4.117 -1.051 1.00 0.00 C ATOM 343 C LEU A 47 -5.137 -3.004 -0.010 1.00 0.00 C ATOM 344 O LEU A 47 -4.502 -3.151 1.035 1.00 0.00 O ATOM 345 CB LEU A 47 -6.572 -4.904 -0.982 1.00 0.00 C ATOM 346 CG LEU A 47 -6.674 -5.879 0.207 1.00 0.00 C ATOM 347 CD1 LEU A 47 -7.364 -5.206 1.391 1.00 0.00 C ATOM 348 CD2 LEU A 47 -7.466 -7.127 -0.197 1.00 0.00 C ATOM 0 H LEU A 47 -3.699 -5.196 -0.125 1.00 0.00 H new ATOM 0 HA LEU A 47 -5.233 -3.574 -1.996 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -7.399 -4.197 -0.927 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -6.694 -5.466 -1.908 1.00 0.00 H new ATOM 0 HG LEU A 47 -5.664 -6.169 0.498 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -7.428 -5.908 2.222 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -6.790 -4.332 1.698 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -8.368 -4.897 1.099 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -7.531 -7.808 0.652 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -8.470 -6.836 -0.506 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -6.962 -7.626 -1.024 1.00 0.00 H new ATOM 360 N CYS A 48 -5.757 -1.869 -0.336 1.00 0.00 N ATOM 361 CA CYS A 48 -5.799 -0.668 0.481 1.00 0.00 C ATOM 362 C CYS A 48 -7.162 -0.559 1.156 1.00 0.00 C ATOM 363 O CYS A 48 -8.089 -1.304 0.847 1.00 0.00 O ATOM 364 CB CYS A 48 -5.704 0.588 -0.399 1.00 0.00 C ATOM 365 SG CYS A 48 -4.400 0.791 -1.629 1.00 0.00 S ATOM 0 H CYS A 48 -6.263 -1.763 -1.215 1.00 0.00 H new ATOM 0 HA CYS A 48 -4.975 -0.732 1.191 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -6.653 0.675 -0.928 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.636 1.441 0.276 1.00 0.00 H new ATOM 0 HG CYS A 48 -4.548 1.932 -2.234 1.00 0.00 H new ATOM 370 N HIS A 49 -7.278 0.446 2.019 1.00 0.00 N ATOM 371 CA HIS A 49 -8.508 0.966 2.576 1.00 0.00 C ATOM 372 C HIS A 49 -8.256 2.468 2.615 1.00 0.00 C ATOM 373 O HIS A 49 -7.116 2.895 2.782 1.00 0.00 O ATOM 374 CB HIS A 49 -8.789 0.479 3.988 1.00 0.00 C ATOM 375 CG HIS A 49 -8.770 -1.012 4.191 1.00 0.00 C ATOM 376 ND1 HIS A 49 -9.955 -1.743 4.276 1.00 0.00 N ATOM 377 CD2 HIS A 49 -7.716 -1.853 4.437 1.00 0.00 C ATOM 378 CE1 HIS A 49 -9.573 -2.984 4.588 1.00 0.00 C ATOM 379 NE2 HIS A 49 -8.244 -3.087 4.737 1.00 0.00 N ATOM 0 H HIS A 49 -6.459 0.946 2.366 1.00 0.00 H new ATOM 0 HA HIS A 49 -9.368 0.649 1.986 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -8.054 0.926 4.657 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -9.766 0.854 4.292 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -10.906 -1.404 4.131 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -6.668 -1.595 4.402 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -10.257 -3.811 4.707 1.00 0.00 H new ATOM 387 N ASN A 50 -9.299 3.271 2.473 1.00 0.00 N ATOM 388 CA ASN A 50 -9.208 4.725 2.434 1.00 0.00 C ATOM 389 C ASN A 50 -10.179 5.250 3.483 1.00 0.00 C ATOM 390 O ASN A 50 -11.249 4.669 3.649 1.00 0.00 O ATOM 391 CB ASN A 50 -9.531 5.234 1.020 1.00 0.00 C ATOM 392 CG ASN A 50 -8.348 5.864 0.291 1.00 0.00 C ATOM 393 OD1 ASN A 50 -7.948 5.463 -0.801 1.00 0.00 O ATOM 394 ND2 ASN A 50 -7.821 6.930 0.860 1.00 0.00 N ATOM 0 H ASN A 50 -10.254 2.924 2.380 1.00 0.00 H new ATOM 0 HA ASN A 50 -8.203 5.080 2.660 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -9.908 4.402 0.425 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -10.334 5.968 1.086 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -7.068 7.437 0.394 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -8.166 7.248 1.766 1.00 0.00 H new ATOM 401 N TYR A 51 -9.811 6.311 4.206 1.00 0.00 N ATOM 402 CA TYR A 51 -10.601 6.829 5.313 1.00 0.00 C ATOM 403 C TYR A 51 -10.133 8.241 5.672 1.00 0.00 C ATOM 404 O TYR A 51 -9.217 8.780 5.053 1.00 0.00 O ATOM 405 CB TYR A 51 -10.483 5.869 6.516 1.00 0.00 C ATOM 406 CG TYR A 51 -9.249 6.016 7.395 1.00 0.00 C ATOM 407 CD1 TYR A 51 -7.971 6.204 6.834 1.00 0.00 C ATOM 408 CD2 TYR A 51 -9.391 6.008 8.796 1.00 0.00 C ATOM 409 CE1 TYR A 51 -6.864 6.466 7.656 1.00 0.00 C ATOM 410 CE2 TYR A 51 -8.278 6.238 9.622 1.00 0.00 C ATOM 411 CZ TYR A 51 -7.020 6.493 9.052 1.00 0.00 C ATOM 412 OH TYR A 51 -5.945 6.730 9.857 1.00 0.00 O ATOM 0 H TYR A 51 -8.952 6.833 4.035 1.00 0.00 H new ATOM 0 HA TYR A 51 -11.651 6.892 5.026 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -11.364 6.001 7.144 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -10.511 4.847 6.139 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -7.842 6.146 5.763 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -10.359 5.824 9.237 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.894 6.646 7.216 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -8.390 6.219 10.696 1.00 0.00 H new ATOM 0 HH TYR A 51 -6.229 6.715 10.795 1.00 0.00 H new ATOM 422 N VAL A 52 -10.743 8.852 6.685 1.00 0.00 N ATOM 423 CA VAL A 52 -10.338 10.157 7.154 1.00 0.00 C ATOM 424 C VAL A 52 -8.954 10.018 7.769 1.00 0.00 C ATOM 425 O VAL A 52 -8.708 9.101 8.547 1.00 0.00 O ATOM 426 CB VAL A 52 -11.403 10.661 8.123 1.00 0.00 C ATOM 427 CG1 VAL A 52 -10.947 11.915 8.859 1.00 0.00 C ATOM 428 CG2 VAL A 52 -12.637 10.976 7.279 1.00 0.00 C ATOM 0 H VAL A 52 -11.529 8.450 7.197 1.00 0.00 H new ATOM 0 HA VAL A 52 -10.262 10.897 6.357 1.00 0.00 H new ATOM 0 HB VAL A 52 -11.608 9.907 8.883 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -11.733 12.243 9.540 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -10.043 11.695 9.427 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -10.739 12.705 8.137 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.435 11.343 7.924 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -12.388 11.738 6.541 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -12.969 10.072 6.769 1.00 0.00 H new ATOM 438 N GLY A 53 -8.051 10.920 7.396 1.00 0.00 N ATOM 439 CA GLY A 53 -6.649 10.812 7.744 1.00 0.00 C ATOM 440 C GLY A 53 -5.879 10.256 6.545 1.00 0.00 C ATOM 441 O GLY A 53 -4.653 10.333 6.539 1.00 0.00 O ATOM 0 H GLY A 53 -8.278 11.746 6.843 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -6.255 11.789 8.025 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -6.525 10.158 8.607 1.00 0.00 H new ATOM 445 N GLY A 54 -6.570 9.698 5.537 1.00 0.00 N ATOM 446 CA GLY A 54 -5.933 9.233 4.317 1.00 0.00 C ATOM 447 C GLY A 54 -6.258 7.783 4.013 1.00 0.00 C ATOM 448 O GLY A 54 -7.317 7.476 3.460 1.00 0.00 O ATOM 0 H GLY A 54 -7.581 9.562 5.555 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.253 9.857 3.483 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.853 9.350 4.407 1.00 0.00 H new ATOM 452 N TYR A 55 -5.334 6.882 4.344 1.00 0.00 N ATOM 453 CA TYR A 55 -5.471 5.477 4.000 1.00 0.00 C ATOM 454 C TYR A 55 -4.680 4.547 4.906 1.00 0.00 C ATOM 455 O TYR A 55 -3.779 4.961 5.636 1.00 0.00 O ATOM 456 CB TYR A 55 -5.012 5.274 2.549 1.00 0.00 C ATOM 457 CG TYR A 55 -3.514 5.376 2.321 1.00 0.00 C ATOM 458 CD1 TYR A 55 -2.901 6.635 2.208 1.00 0.00 C ATOM 459 CD2 TYR A 55 -2.760 4.210 2.085 1.00 0.00 C ATOM 460 CE1 TYR A 55 -1.550 6.732 1.832 1.00 0.00 C ATOM 461 CE2 TYR A 55 -1.425 4.309 1.657 1.00 0.00 C ATOM 462 CZ TYR A 55 -0.818 5.569 1.543 1.00 0.00 C ATOM 463 OH TYR A 55 0.505 5.650 1.227 1.00 0.00 O ATOM 0 H TYR A 55 -4.479 7.107 4.853 1.00 0.00 H new ATOM 0 HA TYR A 55 -6.522 5.220 4.129 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -5.348 4.293 2.213 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -5.509 6.013 1.921 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.469 7.531 2.411 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -3.208 3.239 2.233 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -1.076 7.700 1.765 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -0.867 3.416 1.416 1.00 0.00 H new ATOM 0 HH TYR A 55 0.964 4.839 1.531 1.00 0.00 H new ATOM 473 N PHE A 56 -5.037 3.269 4.807 1.00 0.00 N ATOM 474 CA PHE A 56 -4.346 2.147 5.404 1.00 0.00 C ATOM 475 C PHE A 56 -4.392 1.036 4.371 1.00 0.00 C ATOM 476 O PHE A 56 -4.951 1.208 3.289 1.00 0.00 O ATOM 477 CB PHE A 56 -4.897 1.741 6.775 1.00 0.00 C ATOM 478 CG PHE A 56 -6.386 1.475 6.868 1.00 0.00 C ATOM 479 CD1 PHE A 56 -7.300 2.545 6.918 1.00 0.00 C ATOM 480 CD2 PHE A 56 -6.848 0.156 7.040 1.00 0.00 C ATOM 481 CE1 PHE A 56 -8.669 2.291 7.099 1.00 0.00 C ATOM 482 CE2 PHE A 56 -8.215 -0.094 7.241 1.00 0.00 C ATOM 483 CZ PHE A 56 -9.128 0.973 7.269 1.00 0.00 C ATOM 0 H PHE A 56 -5.861 2.981 4.279 1.00 0.00 H new ATOM 0 HA PHE A 56 -3.315 2.410 5.640 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -4.372 0.842 7.098 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -4.649 2.529 7.486 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -6.948 3.561 6.817 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -6.148 -0.666 7.017 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -9.372 3.111 7.108 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -8.565 -1.107 7.374 1.00 0.00 H new ATOM 0 HZ PHE A 56 -10.180 0.781 7.421 1.00 0.00 H new ATOM 493 N CYS A 57 -3.776 -0.095 4.683 1.00 0.00 N ATOM 494 CA CYS A 57 -3.691 -1.219 3.771 1.00 0.00 C ATOM 495 C CYS A 57 -3.770 -2.517 4.540 1.00 0.00 C ATOM 496 O CYS A 57 -3.727 -2.531 5.771 1.00 0.00 O ATOM 497 CB CYS A 57 -2.434 -1.125 2.899 1.00 0.00 C ATOM 498 SG CYS A 57 -2.350 0.360 1.867 1.00 0.00 S ATOM 0 H CYS A 57 -3.320 -0.256 5.581 1.00 0.00 H new ATOM 0 HA CYS A 57 -4.541 -1.192 3.089 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -1.556 -1.155 3.544 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -2.386 -2.003 2.255 1.00 0.00 H new ATOM 503 N SER A 58 -3.952 -3.607 3.804 1.00 0.00 N ATOM 504 CA SER A 58 -4.118 -4.940 4.341 1.00 0.00 C ATOM 505 C SER A 58 -3.719 -5.937 3.255 1.00 0.00 C ATOM 506 O SER A 58 -3.431 -5.548 2.121 1.00 0.00 O ATOM 507 CB SER A 58 -5.574 -5.121 4.793 1.00 0.00 C ATOM 508 OG SER A 58 -5.949 -4.153 5.753 1.00 0.00 O ATOM 0 H SER A 58 -3.988 -3.580 2.785 1.00 0.00 H new ATOM 0 HA SER A 58 -3.485 -5.107 5.212 1.00 0.00 H new ATOM 0 HB2 SER A 58 -6.234 -5.051 3.929 1.00 0.00 H new ATOM 0 HB3 SER A 58 -5.703 -6.119 5.213 1.00 0.00 H new ATOM 0 HG SER A 58 -6.913 -3.989 5.693 1.00 0.00 H new ATOM 514 N CYS A 59 -3.701 -7.224 3.597 1.00 0.00 N ATOM 515 CA CYS A 59 -3.255 -8.271 2.696 1.00 0.00 C ATOM 516 C CYS A 59 -4.053 -9.536 2.950 1.00 0.00 C ATOM 517 O CYS A 59 -4.821 -9.601 3.911 1.00 0.00 O ATOM 518 CB CYS A 59 -1.768 -8.538 2.952 1.00 0.00 C ATOM 519 SG CYS A 59 -0.657 -7.249 2.358 1.00 0.00 S ATOM 0 H CYS A 59 -3.998 -7.565 4.511 1.00 0.00 H new ATOM 0 HA CYS A 59 -3.403 -7.961 1.662 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -1.615 -8.665 4.024 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.495 -9.481 2.477 1.00 0.00 H new ATOM 524 N ARG A 60 -3.881 -10.535 2.083 1.00 0.00 N ATOM 525 CA ARG A 60 -4.538 -11.821 2.268 1.00 0.00 C ATOM 526 C ARG A 60 -4.036 -12.448 3.580 1.00 0.00 C ATOM 527 O ARG A 60 -2.889 -12.200 3.963 1.00 0.00 O ATOM 528 CB ARG A 60 -4.264 -12.739 1.067 1.00 0.00 C ATOM 529 CG ARG A 60 -4.597 -12.111 -0.297 1.00 0.00 C ATOM 530 CD ARG A 60 -6.025 -11.562 -0.387 1.00 0.00 C ATOM 531 NE ARG A 60 -6.291 -11.024 -1.726 1.00 0.00 N ATOM 532 CZ ARG A 60 -7.425 -10.409 -2.089 1.00 0.00 C ATOM 533 NH1 ARG A 60 -8.435 -10.286 -1.221 1.00 0.00 N ATOM 534 NH2 ARG A 60 -7.540 -9.914 -3.326 1.00 0.00 N ATOM 0 H ARG A 60 -3.294 -10.475 1.251 1.00 0.00 H new ATOM 0 HA ARG A 60 -5.617 -11.683 2.331 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -3.212 -13.025 1.075 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -4.844 -13.654 1.184 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -3.893 -11.303 -0.498 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -4.454 -12.859 -1.077 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -6.739 -12.353 -0.159 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -6.167 -10.780 0.359 1.00 0.00 H new ATOM 0 HE ARG A 60 -5.561 -11.125 -2.431 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -8.345 -10.661 -0.277 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -9.296 -9.817 -1.503 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -6.768 -10.006 -3.986 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -8.400 -9.445 -3.610 1.00 0.00 H new ATOM 548 N PRO A 61 -4.855 -13.244 4.293 1.00 0.00 N ATOM 549 CA PRO A 61 -4.423 -13.855 5.539 1.00 0.00 C ATOM 550 C PRO A 61 -3.114 -14.619 5.349 1.00 0.00 C ATOM 551 O PRO A 61 -2.826 -15.128 4.268 1.00 0.00 O ATOM 552 CB PRO A 61 -5.545 -14.788 5.987 1.00 0.00 C ATOM 553 CG PRO A 61 -6.779 -14.241 5.266 1.00 0.00 C ATOM 554 CD PRO A 61 -6.220 -13.632 3.978 1.00 0.00 C ATOM 0 HA PRO A 61 -4.230 -13.095 6.296 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -5.343 -15.822 5.707 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -5.673 -14.770 7.069 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.499 -15.031 5.053 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -7.294 -13.494 5.869 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -6.245 -14.352 3.160 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.810 -12.771 3.662 1.00 0.00 H new ATOM 562 N GLY A 62 -2.315 -14.680 6.410 1.00 0.00 N ATOM 563 CA GLY A 62 -1.002 -15.303 6.376 1.00 0.00 C ATOM 564 C GLY A 62 0.081 -14.345 5.866 1.00 0.00 C ATOM 565 O GLY A 62 1.254 -14.553 6.176 1.00 0.00 O ATOM 0 H GLY A 62 -2.564 -14.296 7.321 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.739 -15.647 7.376 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -1.036 -16.184 5.735 1.00 0.00 H new ATOM 569 N TYR A 63 -0.271 -13.317 5.080 1.00 0.00 N ATOM 570 CA TYR A 63 0.699 -12.360 4.584 1.00 0.00 C ATOM 571 C TYR A 63 0.841 -11.190 5.556 1.00 0.00 C ATOM 572 O TYR A 63 -0.159 -10.648 6.024 1.00 0.00 O ATOM 573 CB TYR A 63 0.364 -11.899 3.166 1.00 0.00 C ATOM 574 CG TYR A 63 0.631 -12.952 2.108 1.00 0.00 C ATOM 575 CD1 TYR A 63 -0.270 -14.016 1.927 1.00 0.00 C ATOM 576 CD2 TYR A 63 1.745 -12.826 1.256 1.00 0.00 C ATOM 577 CE1 TYR A 63 -0.041 -14.966 0.917 1.00 0.00 C ATOM 578 CE2 TYR A 63 1.969 -13.772 0.242 1.00 0.00 C ATOM 579 CZ TYR A 63 1.079 -14.847 0.079 1.00 0.00 C ATOM 580 OH TYR A 63 1.292 -15.772 -0.899 1.00 0.00 O ATOM 0 H TYR A 63 -1.229 -13.136 4.779 1.00 0.00 H new ATOM 0 HA TYR A 63 1.667 -12.856 4.523 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -0.687 -11.612 3.125 1.00 0.00 H new ATOM 0 HB3 TYR A 63 0.947 -11.007 2.935 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -1.138 -14.103 2.564 1.00 0.00 H new ATOM 0 HD2 TYR A 63 2.429 -12.000 1.382 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -0.728 -15.789 0.785 1.00 0.00 H new ATOM 0 HE2 TYR A 63 2.824 -13.673 -0.411 1.00 0.00 H new ATOM 0 HH TYR A 63 2.109 -15.546 -1.391 1.00 0.00 H new ATOM 590 N GLU A 64 2.086 -10.804 5.846 1.00 0.00 N ATOM 591 CA GLU A 64 2.427 -9.757 6.796 1.00 0.00 C ATOM 592 C GLU A 64 3.026 -8.557 6.060 1.00 0.00 C ATOM 593 O GLU A 64 3.972 -8.714 5.281 1.00 0.00 O ATOM 594 CB GLU A 64 3.402 -10.322 7.838 1.00 0.00 C ATOM 595 CG GLU A 64 2.907 -11.643 8.451 1.00 0.00 C ATOM 596 CD GLU A 64 1.503 -11.545 9.040 1.00 0.00 C ATOM 597 OE1 GLU A 64 1.284 -10.601 9.830 1.00 0.00 O ATOM 598 OE2 GLU A 64 0.673 -12.414 8.693 1.00 0.00 O ATOM 0 H GLU A 64 2.905 -11.228 5.410 1.00 0.00 H new ATOM 0 HA GLU A 64 1.530 -9.413 7.311 1.00 0.00 H new ATOM 0 HB2 GLU A 64 4.374 -10.483 7.372 1.00 0.00 H new ATOM 0 HB3 GLU A 64 3.546 -9.589 8.631 1.00 0.00 H new ATOM 0 HG2 GLU A 64 2.919 -12.418 7.685 1.00 0.00 H new ATOM 0 HG3 GLU A 64 3.600 -11.956 9.232 1.00 0.00 H new ATOM 605 N LEU A 65 2.474 -7.366 6.312 1.00 0.00 N ATOM 606 CA LEU A 65 2.897 -6.117 5.694 1.00 0.00 C ATOM 607 C LEU A 65 4.262 -5.661 6.205 1.00 0.00 C ATOM 608 O LEU A 65 4.568 -5.777 7.388 1.00 0.00 O ATOM 609 CB LEU A 65 1.869 -5.002 5.964 1.00 0.00 C ATOM 610 CG LEU A 65 0.913 -4.660 4.810 1.00 0.00 C ATOM 611 CD1 LEU A 65 0.104 -3.431 5.226 1.00 0.00 C ATOM 612 CD2 LEU A 65 1.628 -4.287 3.503 1.00 0.00 C ATOM 0 H LEU A 65 1.702 -7.247 6.968 1.00 0.00 H new ATOM 0 HA LEU A 65 2.970 -6.306 4.623 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.271 -5.290 6.829 1.00 0.00 H new ATOM 0 HB3 LEU A 65 2.411 -4.097 6.239 1.00 0.00 H new ATOM 0 HG LEU A 65 0.310 -5.549 4.625 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -0.586 -3.162 4.426 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.460 -3.656 6.131 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.780 -2.598 5.417 1.00 0.00 H new ATOM 0 HD21 LEU A 65 0.888 -4.059 2.736 1.00 0.00 H new ATOM 0 HD22 LEU A 65 2.259 -3.414 3.670 1.00 0.00 H new ATOM 0 HD23 LEU A 65 2.245 -5.123 3.174 1.00 0.00 H new ATOM 624 N GLN A 66 5.044 -5.097 5.286 1.00 0.00 N ATOM 625 CA GLN A 66 6.369 -4.540 5.461 1.00 0.00 C ATOM 626 C GLN A 66 6.444 -3.239 4.661 1.00 0.00 C ATOM 627 O GLN A 66 5.439 -2.727 4.163 1.00 0.00 O ATOM 628 CB GLN A 66 7.435 -5.505 4.922 1.00 0.00 C ATOM 629 CG GLN A 66 7.184 -6.993 5.175 1.00 0.00 C ATOM 630 CD GLN A 66 7.117 -7.374 6.648 1.00 0.00 C ATOM 631 OE1 GLN A 66 7.875 -6.863 7.466 1.00 0.00 O ATOM 632 NE2 GLN A 66 6.219 -8.293 6.992 1.00 0.00 N ATOM 0 H GLN A 66 4.732 -5.015 4.318 1.00 0.00 H new ATOM 0 HA GLN A 66 6.552 -4.367 6.521 1.00 0.00 H new ATOM 0 HB2 GLN A 66 7.526 -5.350 3.847 1.00 0.00 H new ATOM 0 HB3 GLN A 66 8.395 -5.239 5.365 1.00 0.00 H new ATOM 0 HG2 GLN A 66 6.248 -7.279 4.695 1.00 0.00 H new ATOM 0 HG3 GLN A 66 7.976 -7.570 4.698 1.00 0.00 H new ATOM 0 HE21 GLN A 66 5.605 -8.696 6.284 1.00 0.00 H new ATOM 0 HE22 GLN A 66 6.144 -8.595 7.964 1.00 0.00 H new ATOM 641 N GLU A 67 7.663 -2.721 4.527 1.00 0.00 N ATOM 642 CA GLU A 67 8.009 -1.512 3.801 1.00 0.00 C ATOM 643 C GLU A 67 7.104 -0.351 4.155 1.00 0.00 C ATOM 644 O GLU A 67 6.404 0.196 3.311 1.00 0.00 O ATOM 645 CB GLU A 67 8.109 -1.755 2.285 1.00 0.00 C ATOM 646 CG GLU A 67 9.379 -2.514 1.868 1.00 0.00 C ATOM 647 CD GLU A 67 9.460 -3.929 2.428 1.00 0.00 C ATOM 648 OE1 GLU A 67 10.013 -4.068 3.541 1.00 0.00 O ATOM 649 OE2 GLU A 67 8.961 -4.845 1.739 1.00 0.00 O ATOM 0 H GLU A 67 8.480 -3.164 4.949 1.00 0.00 H new ATOM 0 HA GLU A 67 9.008 -1.222 4.127 1.00 0.00 H new ATOM 0 HB2 GLU A 67 7.235 -2.317 1.957 1.00 0.00 H new ATOM 0 HB3 GLU A 67 8.083 -0.795 1.769 1.00 0.00 H new ATOM 0 HG2 GLU A 67 9.423 -2.561 0.780 1.00 0.00 H new ATOM 0 HG3 GLU A 67 10.252 -1.952 2.198 1.00 0.00 H new ATOM 656 N ASP A 68 7.119 -0.020 5.446 1.00 0.00 N ATOM 657 CA ASP A 68 6.365 1.080 6.016 1.00 0.00 C ATOM 658 C ASP A 68 4.873 0.804 5.902 1.00 0.00 C ATOM 659 O ASP A 68 4.096 1.728 6.102 1.00 0.00 O ATOM 660 CB ASP A 68 6.756 2.432 5.394 1.00 0.00 C ATOM 661 CG ASP A 68 8.250 2.707 5.516 1.00 0.00 C ATOM 662 OD1 ASP A 68 8.651 3.194 6.595 1.00 0.00 O ATOM 663 OD2 ASP A 68 8.968 2.412 4.535 1.00 0.00 O ATOM 0 H ASP A 68 7.673 -0.527 6.137 1.00 0.00 H new ATOM 0 HA ASP A 68 6.616 1.154 7.074 1.00 0.00 H new ATOM 0 HB2 ASP A 68 6.470 2.443 4.342 1.00 0.00 H new ATOM 0 HB3 ASP A 68 6.199 3.231 5.884 1.00 0.00 H new ATOM 668 N ARG A 69 4.514 -0.463 5.636 1.00 0.00 N ATOM 669 CA ARG A 69 3.174 -1.010 5.513 1.00 0.00 C ATOM 670 C ARG A 69 2.630 -0.820 4.092 1.00 0.00 C ATOM 671 O ARG A 69 1.456 -0.502 3.892 1.00 0.00 O ATOM 672 CB ARG A 69 2.264 -0.547 6.666 1.00 0.00 C ATOM 673 CG ARG A 69 1.558 0.802 6.465 1.00 0.00 C ATOM 674 CD ARG A 69 0.031 0.681 6.545 1.00 0.00 C ATOM 675 NE ARG A 69 -0.619 1.964 6.241 1.00 0.00 N ATOM 676 CZ ARG A 69 -0.657 2.528 5.024 1.00 0.00 C ATOM 677 NH1 ARG A 69 -0.129 1.898 3.968 1.00 0.00 N ATOM 678 NH2 ARG A 69 -1.235 3.725 4.870 1.00 0.00 N ATOM 0 H ARG A 69 5.222 -1.183 5.491 1.00 0.00 H new ATOM 0 HA ARG A 69 3.205 -2.092 5.639 1.00 0.00 H new ATOM 0 HB2 ARG A 69 1.505 -1.311 6.833 1.00 0.00 H new ATOM 0 HB3 ARG A 69 2.863 -0.489 7.575 1.00 0.00 H new ATOM 0 HG2 ARG A 69 1.904 1.506 7.222 1.00 0.00 H new ATOM 0 HG3 ARG A 69 1.837 1.214 5.495 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -0.314 -0.080 5.844 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -0.259 0.350 7.542 1.00 0.00 H new ATOM 0 HE ARG A 69 -1.073 2.460 7.008 1.00 0.00 H new ATOM 0 HH11 ARG A 69 0.306 0.983 4.085 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -0.162 2.333 3.046 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -1.642 4.202 5.674 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -1.268 4.161 3.948 1.00 0.00 H new ATOM 692 N HIS A 70 3.490 -1.080 3.101 1.00 0.00 N ATOM 693 CA HIS A 70 3.160 -0.951 1.690 1.00 0.00 C ATOM 694 C HIS A 70 3.569 -2.171 0.854 1.00 0.00 C ATOM 695 O HIS A 70 3.369 -2.155 -0.362 1.00 0.00 O ATOM 696 CB HIS A 70 3.778 0.331 1.117 1.00 0.00 C ATOM 697 CG HIS A 70 3.185 1.587 1.696 1.00 0.00 C ATOM 698 ND1 HIS A 70 3.588 2.088 2.932 1.00 0.00 N ATOM 699 CD2 HIS A 70 2.215 2.404 1.181 1.00 0.00 C ATOM 700 CE1 HIS A 70 2.857 3.190 3.113 1.00 0.00 C ATOM 701 NE2 HIS A 70 2.040 3.439 2.076 1.00 0.00 N ATOM 0 H HIS A 70 4.448 -1.390 3.266 1.00 0.00 H new ATOM 0 HA HIS A 70 2.073 -0.893 1.627 1.00 0.00 H new ATOM 0 HB2 HIS A 70 4.852 0.324 1.305 1.00 0.00 H new ATOM 0 HB3 HIS A 70 3.644 0.339 0.035 1.00 0.00 H new ATOM 0 HD1 HIS A 70 4.289 1.698 3.562 1.00 0.00 H new ATOM 0 HD2 HIS A 70 1.686 2.265 0.250 1.00 0.00 H new ATOM 0 HE1 HIS A 70 2.916 3.812 3.994 1.00 0.00 H new ATOM 709 N SER A 71 4.142 -3.231 1.436 1.00 0.00 N ATOM 710 CA SER A 71 4.501 -4.426 0.668 1.00 0.00 C ATOM 711 C SER A 71 4.425 -5.662 1.558 1.00 0.00 C ATOM 712 O SER A 71 4.964 -5.629 2.657 1.00 0.00 O ATOM 713 CB SER A 71 5.901 -4.269 0.067 1.00 0.00 C ATOM 714 OG SER A 71 5.969 -3.100 -0.731 1.00 0.00 O ATOM 0 H SER A 71 4.365 -3.285 2.430 1.00 0.00 H new ATOM 0 HA SER A 71 3.792 -4.549 -0.151 1.00 0.00 H new ATOM 0 HB2 SER A 71 6.642 -4.216 0.865 1.00 0.00 H new ATOM 0 HB3 SER A 71 6.145 -5.143 -0.537 1.00 0.00 H new ATOM 0 HG SER A 71 6.870 -3.012 -1.107 1.00 0.00 H new ATOM 720 N CYS A 72 3.756 -6.733 1.116 1.00 0.00 N ATOM 721 CA CYS A 72 3.579 -7.949 1.911 1.00 0.00 C ATOM 722 C CYS A 72 4.529 -9.082 1.558 1.00 0.00 C ATOM 723 O CYS A 72 4.972 -9.215 0.418 1.00 0.00 O ATOM 724 CB CYS A 72 2.134 -8.462 1.858 1.00 0.00 C ATOM 725 SG CYS A 72 1.136 -7.819 3.211 1.00 0.00 S ATOM 0 H CYS A 72 3.322 -6.779 0.194 1.00 0.00 H new ATOM 0 HA CYS A 72 3.825 -7.637 2.926 1.00 0.00 H new ATOM 0 HB2 CYS A 72 1.683 -8.176 0.908 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.135 -9.551 1.895 1.00 0.00 H new ATOM 730 N GLN A 73 4.795 -9.909 2.571 1.00 0.00 N ATOM 731 CA GLN A 73 5.501 -11.179 2.473 1.00 0.00 C ATOM 732 C GLN A 73 4.604 -12.229 3.107 1.00 0.00 C ATOM 733 O GLN A 73 3.660 -11.888 3.816 1.00 0.00 O ATOM 734 CB GLN A 73 6.847 -11.171 3.206 1.00 0.00 C ATOM 735 CG GLN A 73 6.740 -10.522 4.590 1.00 0.00 C ATOM 736 CD GLN A 73 8.010 -10.711 5.411 1.00 0.00 C ATOM 737 OE1 GLN A 73 9.018 -10.059 5.154 1.00 0.00 O ATOM 738 NE2 GLN A 73 7.977 -11.595 6.400 1.00 0.00 N ATOM 0 H GLN A 73 4.508 -9.697 3.527 1.00 0.00 H new ATOM 0 HA GLN A 73 5.716 -11.382 1.424 1.00 0.00 H new ATOM 0 HB2 GLN A 73 7.209 -12.194 3.312 1.00 0.00 H new ATOM 0 HB3 GLN A 73 7.583 -10.633 2.608 1.00 0.00 H new ATOM 0 HG2 GLN A 73 6.538 -9.457 4.476 1.00 0.00 H new ATOM 0 HG3 GLN A 73 5.894 -10.951 5.127 1.00 0.00 H new ATOM 0 HE21 GLN A 73 7.123 -12.120 6.586 1.00 0.00 H new ATOM 0 HE22 GLN A 73 8.806 -11.749 6.974 1.00 0.00 H new ATOM 747 N ALA A 74 4.906 -13.494 2.837 1.00 0.00 N ATOM 748 CA ALA A 74 4.195 -14.617 3.426 1.00 0.00 C ATOM 749 C ALA A 74 4.835 -14.879 4.788 1.00 0.00 C ATOM 750 O ALA A 74 6.021 -15.204 4.826 1.00 0.00 O ATOM 751 CB ALA A 74 4.293 -15.836 2.506 1.00 0.00 C ATOM 0 H ALA A 74 5.654 -13.768 2.200 1.00 0.00 H new ATOM 0 HA ALA A 74 3.133 -14.403 3.551 1.00 0.00 H new ATOM 0 HB1 ALA A 74 3.758 -16.674 2.954 1.00 0.00 H new ATOM 0 HB2 ALA A 74 3.851 -15.598 1.539 1.00 0.00 H new ATOM 0 HB3 ALA A 74 5.340 -16.106 2.370 1.00 0.00 H new ATOM 757 N GLU A 75 4.060 -14.754 5.870 1.00 0.00 N ATOM 758 CA GLU A 75 4.546 -14.878 7.238 1.00 0.00 C ATOM 759 C GLU A 75 5.634 -13.831 7.513 1.00 0.00 C ATOM 760 O GLU A 75 6.486 -14.092 8.387 1.00 0.00 O ATOM 761 CB GLU A 75 5.008 -16.313 7.540 1.00 0.00 C ATOM 762 CG GLU A 75 3.908 -17.340 7.238 1.00 0.00 C ATOM 763 CD GLU A 75 4.336 -18.746 7.641 1.00 0.00 C ATOM 764 OE1 GLU A 75 4.155 -19.076 8.834 1.00 0.00 O ATOM 765 OE2 GLU A 75 4.833 -19.469 6.750 1.00 0.00 O ATOM 766 OXT GLU A 75 5.596 -12.764 6.857 1.00 0.00 O ATOM 0 H GLU A 75 3.060 -14.560 5.813 1.00 0.00 H new ATOM 0 HA GLU A 75 3.723 -14.676 7.924 1.00 0.00 H new ATOM 0 HB2 GLU A 75 5.893 -16.543 6.946 1.00 0.00 H new ATOM 0 HB3 GLU A 75 5.299 -16.389 8.588 1.00 0.00 H new ATOM 0 HG2 GLU A 75 2.997 -17.068 7.772 1.00 0.00 H new ATOM 0 HG3 GLU A 75 3.672 -17.321 6.174 1.00 0.00 H new