USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=7 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 66 GLN : amide:sc= 2.78 K(o=3.8,f=-0.81) USER MOD Set 1.2: A 73 GLN : amide:sc= 1.06 K(o=3.8,f=1.9) USER MOD Set 2.1: A 49 HIS : no HE2:sc= 0.632 K(o=1.9,f=-5.9!) USER MOD Set 2.2: A 58 SER OG : rot 156:sc= 1.25 USER MOD Set 3.1: A 45 GLN : amide:sc= -0.411! K(o=-1.1!,f=-0.037) USER MOD Set 3.2: A 70 HIS : no HD1:sc= -0.718! X(o=-1.1!,f=-0.79) USER MOD Set 3.3: A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= 0.224 K(o=0.22,f=-8.6!) USER MOD Single : A 48 CYS SG : rot -79:sc= 1.51 USER MOD Single : A 50 ASN : amide:sc= 1.07 K(o=1.1,f=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 297 N CYS A 44 -0.172 -0.361 -3.578 1.00 0.00 N ATOM 298 CA CYS A 44 0.217 -1.215 -2.469 1.00 0.00 C ATOM 299 C CYS A 44 0.183 -2.622 -3.056 1.00 0.00 C ATOM 300 O CYS A 44 -0.524 -2.850 -4.037 1.00 0.00 O ATOM 301 CB CYS A 44 -0.742 -1.069 -1.278 1.00 0.00 C ATOM 302 SG CYS A 44 -0.190 0.130 -0.041 1.00 0.00 S ATOM 0 HA CYS A 44 1.198 -0.958 -2.069 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.723 -0.771 -1.648 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.864 -2.041 -0.800 1.00 0.00 H new ATOM 307 N GLN A 45 0.952 -3.551 -2.492 1.00 0.00 N ATOM 308 CA GLN A 45 1.069 -4.903 -3.002 1.00 0.00 C ATOM 309 C GLN A 45 -0.267 -5.640 -3.099 1.00 0.00 C ATOM 310 O GLN A 45 -0.536 -6.278 -4.113 1.00 0.00 O ATOM 311 CB GLN A 45 2.061 -5.663 -2.115 1.00 0.00 C ATOM 312 CG GLN A 45 3.397 -5.900 -2.821 1.00 0.00 C ATOM 313 CD GLN A 45 4.094 -4.661 -3.389 1.00 0.00 C ATOM 314 OE1 GLN A 45 4.691 -4.722 -4.457 1.00 0.00 O ATOM 315 NE2 GLN A 45 4.048 -3.536 -2.687 1.00 0.00 N ATOM 0 H GLN A 45 1.515 -3.378 -1.659 1.00 0.00 H new ATOM 0 HA GLN A 45 1.433 -4.849 -4.028 1.00 0.00 H new ATOM 0 HB2 GLN A 45 2.231 -5.100 -1.197 1.00 0.00 H new ATOM 0 HB3 GLN A 45 1.629 -6.621 -1.826 1.00 0.00 H new ATOM 0 HG2 GLN A 45 4.075 -6.381 -2.117 1.00 0.00 H new ATOM 0 HG3 GLN A 45 3.233 -6.604 -3.637 1.00 0.00 H new ATOM 0 HE21 GLN A 45 3.545 -3.508 -1.800 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.516 -2.699 -3.034 1.00 0.00 H new ATOM 324 N HIS A 46 -1.061 -5.617 -2.024 1.00 0.00 N ATOM 325 CA HIS A 46 -2.306 -6.373 -1.937 1.00 0.00 C ATOM 326 C HIS A 46 -3.534 -5.459 -1.980 1.00 0.00 C ATOM 327 O HIS A 46 -4.072 -5.253 -3.065 1.00 0.00 O ATOM 328 CB HIS A 46 -2.274 -7.251 -0.687 1.00 0.00 C ATOM 329 CG HIS A 46 -1.359 -8.453 -0.721 1.00 0.00 C ATOM 330 ND1 HIS A 46 -1.550 -9.501 0.181 1.00 0.00 N ATOM 331 CD2 HIS A 46 -0.263 -8.740 -1.497 1.00 0.00 C ATOM 332 CE1 HIS A 46 -0.511 -10.317 -0.020 1.00 0.00 C ATOM 333 NE2 HIS A 46 0.265 -9.928 -1.040 1.00 0.00 N ATOM 0 H HIS A 46 -0.854 -5.070 -1.188 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.392 -7.019 -2.811 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -1.984 -6.627 0.159 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -3.288 -7.601 -0.492 1.00 0.00 H new ATOM 0 HD2 HIS A 46 0.115 -8.144 -2.315 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -0.318 -11.196 0.576 1.00 0.00 H new ATOM 0 HE2 HIS A 46 1.084 -10.414 -1.406 1.00 0.00 H new ATOM 341 N LEU A 47 -4.015 -4.933 -0.840 1.00 0.00 N ATOM 342 CA LEU A 47 -5.224 -4.098 -0.851 1.00 0.00 C ATOM 343 C LEU A 47 -5.199 -2.988 0.204 1.00 0.00 C ATOM 344 O LEU A 47 -4.244 -2.889 0.976 1.00 0.00 O ATOM 345 CB LEU A 47 -6.497 -4.975 -0.819 1.00 0.00 C ATOM 346 CG LEU A 47 -6.792 -5.859 0.412 1.00 0.00 C ATOM 347 CD1 LEU A 47 -5.774 -6.980 0.640 1.00 0.00 C ATOM 348 CD2 LEU A 47 -6.986 -5.058 1.700 1.00 0.00 C ATOM 0 H LEU A 47 -3.595 -5.068 0.080 1.00 0.00 H new ATOM 0 HA LEU A 47 -5.245 -3.556 -1.797 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -7.351 -4.312 -0.955 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -6.461 -5.631 -1.689 1.00 0.00 H new ATOM 0 HG LEU A 47 -7.741 -6.333 0.160 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -6.055 -7.553 1.524 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -5.757 -7.638 -0.229 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -4.784 -6.548 0.787 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -7.190 -5.740 2.525 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -6.081 -4.489 1.914 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -7.825 -4.373 1.580 1.00 0.00 H new ATOM 360 N CYS A 48 -6.246 -2.147 0.234 1.00 0.00 N ATOM 361 CA CYS A 48 -6.367 -1.033 1.168 1.00 0.00 C ATOM 362 C CYS A 48 -7.793 -0.864 1.671 1.00 0.00 C ATOM 363 O CYS A 48 -8.725 -1.449 1.124 1.00 0.00 O ATOM 364 CB CYS A 48 -5.922 0.311 0.556 1.00 0.00 C ATOM 365 SG CYS A 48 -4.628 0.378 -0.707 1.00 0.00 S ATOM 0 H CYS A 48 -7.039 -2.229 -0.402 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.705 -1.289 1.995 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -6.810 0.776 0.128 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.596 0.945 1.381 1.00 0.00 H new ATOM 0 HG CYS A 48 -3.463 0.276 -0.140 1.00 0.00 H new ATOM 370 N HIS A 49 -7.931 -0.032 2.706 1.00 0.00 N ATOM 371 CA HIS A 49 -9.178 0.369 3.335 1.00 0.00 C ATOM 372 C HIS A 49 -9.079 1.879 3.535 1.00 0.00 C ATOM 373 O HIS A 49 -7.977 2.372 3.782 1.00 0.00 O ATOM 374 CB HIS A 49 -9.317 -0.256 4.727 1.00 0.00 C ATOM 375 CG HIS A 49 -8.838 -1.668 4.916 1.00 0.00 C ATOM 376 ND1 HIS A 49 -9.701 -2.657 5.388 1.00 0.00 N ATOM 377 CD2 HIS A 49 -7.558 -2.161 4.900 1.00 0.00 C ATOM 378 CE1 HIS A 49 -8.908 -3.688 5.683 1.00 0.00 C ATOM 379 NE2 HIS A 49 -7.614 -3.415 5.466 1.00 0.00 N ATOM 0 H HIS A 49 -7.122 0.403 3.149 1.00 0.00 H new ATOM 0 HA HIS A 49 -10.023 0.059 2.719 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -8.779 0.377 5.433 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -10.370 -0.220 5.006 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -10.715 -2.604 5.486 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -6.679 -1.663 4.518 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -9.268 -4.636 6.055 1.00 0.00 H new ATOM 387 N ASN A 50 -10.185 2.623 3.451 1.00 0.00 N ATOM 388 CA ASN A 50 -10.128 4.066 3.676 1.00 0.00 C ATOM 389 C ASN A 50 -10.147 4.402 5.164 1.00 0.00 C ATOM 390 O ASN A 50 -10.476 3.559 5.997 1.00 0.00 O ATOM 391 CB ASN A 50 -11.280 4.811 3.002 1.00 0.00 C ATOM 392 CG ASN A 50 -11.192 4.827 1.492 1.00 0.00 C ATOM 393 OD1 ASN A 50 -12.020 4.253 0.793 1.00 0.00 O ATOM 394 ND2 ASN A 50 -10.189 5.531 0.995 1.00 0.00 N ATOM 0 H ASN A 50 -11.112 2.258 3.233 1.00 0.00 H new ATOM 0 HA ASN A 50 -9.188 4.393 3.232 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -12.222 4.349 3.297 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -11.300 5.838 3.367 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -10.077 5.616 -0.015 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -9.528 5.989 1.622 1.00 0.00 H new ATOM 401 N TYR A 51 -9.823 5.661 5.467 1.00 0.00 N ATOM 402 CA TYR A 51 -9.851 6.289 6.784 1.00 0.00 C ATOM 403 C TYR A 51 -9.451 7.758 6.625 1.00 0.00 C ATOM 404 O TYR A 51 -9.205 8.212 5.510 1.00 0.00 O ATOM 405 CB TYR A 51 -8.980 5.569 7.835 1.00 0.00 C ATOM 406 CG TYR A 51 -7.493 5.879 7.836 1.00 0.00 C ATOM 407 CD1 TYR A 51 -6.755 5.884 6.639 1.00 0.00 C ATOM 408 CD2 TYR A 51 -6.835 6.128 9.055 1.00 0.00 C ATOM 409 CE1 TYR A 51 -5.368 6.097 6.667 1.00 0.00 C ATOM 410 CE2 TYR A 51 -5.453 6.379 9.075 1.00 0.00 C ATOM 411 CZ TYR A 51 -4.710 6.315 7.885 1.00 0.00 C ATOM 412 OH TYR A 51 -3.363 6.514 7.899 1.00 0.00 O ATOM 0 H TYR A 51 -9.513 6.312 4.746 1.00 0.00 H new ATOM 0 HA TYR A 51 -10.866 6.214 7.175 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -9.375 5.808 8.822 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -9.101 4.495 7.695 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -7.257 5.724 5.696 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -7.395 6.126 9.979 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -4.805 6.093 5.745 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -4.962 6.621 10.006 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.062 6.651 8.822 1.00 0.00 H new ATOM 422 N VAL A 52 -9.342 8.490 7.738 1.00 0.00 N ATOM 423 CA VAL A 52 -8.990 9.895 7.751 1.00 0.00 C ATOM 424 C VAL A 52 -7.707 10.192 6.980 1.00 0.00 C ATOM 425 O VAL A 52 -7.649 11.144 6.207 1.00 0.00 O ATOM 426 CB VAL A 52 -8.984 10.378 9.210 1.00 0.00 C ATOM 427 CG1 VAL A 52 -7.851 9.777 10.054 1.00 0.00 C ATOM 428 CG2 VAL A 52 -8.923 11.899 9.263 1.00 0.00 C ATOM 0 H VAL A 52 -9.501 8.105 8.669 1.00 0.00 H new ATOM 0 HA VAL A 52 -9.740 10.470 7.208 1.00 0.00 H new ATOM 0 HB VAL A 52 -9.917 10.025 9.650 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -7.911 10.164 11.071 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -7.947 8.691 10.072 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -6.889 10.049 9.619 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -8.919 12.227 10.302 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -8.014 12.244 8.770 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -9.792 12.316 8.754 1.00 0.00 H new ATOM 438 N GLY A 53 -6.698 9.337 7.125 1.00 0.00 N ATOM 439 CA GLY A 53 -5.438 9.471 6.403 1.00 0.00 C ATOM 440 C GLY A 53 -5.556 8.920 4.979 1.00 0.00 C ATOM 441 O GLY A 53 -4.623 8.309 4.462 1.00 0.00 O ATOM 0 H GLY A 53 -6.732 8.530 7.748 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -5.146 10.521 6.367 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -4.651 8.939 6.938 1.00 0.00 H new ATOM 445 N GLY A 54 -6.707 9.114 4.334 1.00 0.00 N ATOM 446 CA GLY A 54 -6.959 8.627 2.994 1.00 0.00 C ATOM 447 C GLY A 54 -7.232 7.133 2.997 1.00 0.00 C ATOM 448 O GLY A 54 -8.372 6.693 2.846 1.00 0.00 O ATOM 0 H GLY A 54 -7.494 9.621 4.739 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -7.812 9.155 2.566 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.100 8.841 2.358 1.00 0.00 H new ATOM 452 N TYR A 55 -6.170 6.350 3.159 1.00 0.00 N ATOM 453 CA TYR A 55 -6.254 4.897 3.166 1.00 0.00 C ATOM 454 C TYR A 55 -5.075 4.230 3.865 1.00 0.00 C ATOM 455 O TYR A 55 -3.936 4.694 3.783 1.00 0.00 O ATOM 456 CB TYR A 55 -6.412 4.349 1.741 1.00 0.00 C ATOM 457 CG TYR A 55 -5.321 4.789 0.786 1.00 0.00 C ATOM 458 CD1 TYR A 55 -4.085 4.115 0.755 1.00 0.00 C ATOM 459 CD2 TYR A 55 -5.513 5.932 -0.011 1.00 0.00 C ATOM 460 CE1 TYR A 55 -3.035 4.608 -0.038 1.00 0.00 C ATOM 461 CE2 TYR A 55 -4.480 6.394 -0.842 1.00 0.00 C ATOM 462 CZ TYR A 55 -3.231 5.753 -0.829 1.00 0.00 C ATOM 463 OH TYR A 55 -2.225 6.213 -1.622 1.00 0.00 O ATOM 0 H TYR A 55 -5.224 6.709 3.289 1.00 0.00 H new ATOM 0 HA TYR A 55 -7.143 4.648 3.745 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -6.427 3.260 1.781 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -7.377 4.667 1.345 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.944 3.219 1.341 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -6.457 6.455 0.016 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -2.078 4.107 -0.040 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -4.646 7.242 -1.491 1.00 0.00 H new ATOM 0 HH TYR A 55 -2.527 7.012 -2.103 1.00 0.00 H new ATOM 473 N PHE A 56 -5.369 3.124 4.548 1.00 0.00 N ATOM 474 CA PHE A 56 -4.391 2.266 5.183 1.00 0.00 C ATOM 475 C PHE A 56 -4.408 0.959 4.400 1.00 0.00 C ATOM 476 O PHE A 56 -5.478 0.449 4.066 1.00 0.00 O ATOM 477 CB PHE A 56 -4.676 2.085 6.678 1.00 0.00 C ATOM 478 CG PHE A 56 -5.964 1.372 7.041 1.00 0.00 C ATOM 479 CD1 PHE A 56 -7.150 2.106 7.221 1.00 0.00 C ATOM 480 CD2 PHE A 56 -5.949 -0.008 7.323 1.00 0.00 C ATOM 481 CE1 PHE A 56 -8.298 1.481 7.737 1.00 0.00 C ATOM 482 CE2 PHE A 56 -7.100 -0.636 7.827 1.00 0.00 C ATOM 483 CZ PHE A 56 -8.270 0.111 8.053 1.00 0.00 C ATOM 0 H PHE A 56 -6.327 2.797 4.674 1.00 0.00 H new ATOM 0 HA PHE A 56 -3.393 2.704 5.157 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -3.845 1.534 7.119 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -4.689 3.070 7.144 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -7.179 3.154 6.962 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -5.052 -0.584 7.152 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -9.201 2.053 7.891 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -7.086 -1.694 8.041 1.00 0.00 H new ATOM 0 HZ PHE A 56 -9.145 -0.367 8.468 1.00 0.00 H new ATOM 493 N CYS A 57 -3.230 0.462 4.024 1.00 0.00 N ATOM 494 CA CYS A 57 -3.118 -0.778 3.278 1.00 0.00 C ATOM 495 C CYS A 57 -3.230 -1.978 4.207 1.00 0.00 C ATOM 496 O CYS A 57 -3.253 -1.840 5.430 1.00 0.00 O ATOM 497 CB CYS A 57 -1.855 -0.804 2.410 1.00 0.00 C ATOM 498 SG CYS A 57 -1.856 0.484 1.143 1.00 0.00 S ATOM 0 H CYS A 57 -2.336 0.908 4.229 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.956 -0.839 2.583 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -0.979 -0.682 3.046 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -1.768 -1.779 1.931 1.00 0.00 H new ATOM 503 N SER A 58 -3.323 -3.164 3.616 1.00 0.00 N ATOM 504 CA SER A 58 -3.396 -4.452 4.285 1.00 0.00 C ATOM 505 C SER A 58 -3.062 -5.525 3.255 1.00 0.00 C ATOM 506 O SER A 58 -2.818 -5.215 2.087 1.00 0.00 O ATOM 507 CB SER A 58 -4.786 -4.682 4.888 1.00 0.00 C ATOM 508 OG SER A 58 -4.981 -3.892 6.043 1.00 0.00 O ATOM 0 H SER A 58 -3.351 -3.254 2.600 1.00 0.00 H new ATOM 0 HA SER A 58 -2.686 -4.488 5.111 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.550 -4.443 4.148 1.00 0.00 H new ATOM 0 HB3 SER A 58 -4.905 -5.736 5.141 1.00 0.00 H new ATOM 0 HG SER A 58 -5.940 -3.749 6.184 1.00 0.00 H new ATOM 514 N CYS A 59 -3.074 -6.783 3.696 1.00 0.00 N ATOM 515 CA CYS A 59 -2.695 -7.924 2.887 1.00 0.00 C ATOM 516 C CYS A 59 -3.744 -9.015 3.010 1.00 0.00 C ATOM 517 O CYS A 59 -4.565 -8.986 3.926 1.00 0.00 O ATOM 518 CB CYS A 59 -1.345 -8.458 3.382 1.00 0.00 C ATOM 519 SG CYS A 59 -0.053 -7.216 3.591 1.00 0.00 S ATOM 0 H CYS A 59 -3.354 -7.034 4.644 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.617 -7.621 1.843 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -1.500 -8.961 4.336 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -0.991 -9.211 2.678 1.00 0.00 H new ATOM 524 N ARG A 60 -3.723 -9.971 2.080 1.00 0.00 N ATOM 525 CA ARG A 60 -4.605 -11.127 2.157 1.00 0.00 C ATOM 526 C ARG A 60 -4.194 -11.972 3.377 1.00 0.00 C ATOM 527 O ARG A 60 -3.073 -11.817 3.870 1.00 0.00 O ATOM 528 CB ARG A 60 -4.539 -11.912 0.838 1.00 0.00 C ATOM 529 CG ARG A 60 -3.241 -12.722 0.701 1.00 0.00 C ATOM 530 CD ARG A 60 -2.965 -13.100 -0.757 1.00 0.00 C ATOM 531 NE ARG A 60 -2.650 -11.910 -1.558 1.00 0.00 N ATOM 532 CZ ARG A 60 -2.358 -11.921 -2.865 1.00 0.00 C ATOM 533 NH1 ARG A 60 -2.371 -13.069 -3.551 1.00 0.00 N ATOM 534 NH2 ARG A 60 -2.050 -10.774 -3.477 1.00 0.00 N ATOM 0 H ARG A 60 -3.105 -9.964 1.268 1.00 0.00 H new ATOM 0 HA ARG A 60 -5.644 -10.825 2.292 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -5.393 -12.587 0.777 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -4.621 -11.218 0.001 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -2.406 -12.141 1.091 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -3.310 -13.626 1.305 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -2.134 -13.804 -0.803 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -3.835 -13.605 -1.176 1.00 0.00 H new ATOM 0 HE ARG A 60 -2.654 -11.007 -1.083 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -2.604 -13.943 -3.079 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -2.148 -13.071 -4.546 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -2.039 -9.901 -2.949 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -1.826 -10.771 -4.472 1.00 0.00 H new ATOM 548 N PRO A 61 -5.059 -12.864 3.889 1.00 0.00 N ATOM 549 CA PRO A 61 -4.700 -13.692 5.028 1.00 0.00 C ATOM 550 C PRO A 61 -3.430 -14.492 4.735 1.00 0.00 C ATOM 551 O PRO A 61 -3.150 -14.840 3.590 1.00 0.00 O ATOM 552 CB PRO A 61 -5.890 -14.612 5.292 1.00 0.00 C ATOM 553 CG PRO A 61 -7.061 -13.896 4.615 1.00 0.00 C ATOM 554 CD PRO A 61 -6.410 -13.158 3.445 1.00 0.00 C ATOM 0 HA PRO A 61 -4.486 -13.084 5.907 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -5.730 -15.604 4.870 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -6.065 -14.744 6.360 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.817 -14.602 4.272 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -7.556 -13.206 5.298 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -6.404 -13.773 2.545 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.953 -12.244 3.204 1.00 0.00 H new ATOM 562 N GLY A 62 -2.664 -14.782 5.783 1.00 0.00 N ATOM 563 CA GLY A 62 -1.397 -15.489 5.666 1.00 0.00 C ATOM 564 C GLY A 62 -0.243 -14.578 5.226 1.00 0.00 C ATOM 565 O GLY A 62 0.885 -15.054 5.117 1.00 0.00 O ATOM 0 H GLY A 62 -2.908 -14.531 6.741 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -1.150 -15.942 6.626 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -1.505 -16.302 4.948 1.00 0.00 H new ATOM 569 N TYR A 63 -0.501 -13.288 4.974 1.00 0.00 N ATOM 570 CA TYR A 63 0.493 -12.295 4.611 1.00 0.00 C ATOM 571 C TYR A 63 0.344 -11.092 5.533 1.00 0.00 C ATOM 572 O TYR A 63 -0.711 -10.910 6.139 1.00 0.00 O ATOM 573 CB TYR A 63 0.366 -11.894 3.138 1.00 0.00 C ATOM 574 CG TYR A 63 0.807 -12.954 2.147 1.00 0.00 C ATOM 575 CD1 TYR A 63 -0.016 -14.064 1.884 1.00 0.00 C ATOM 576 CD2 TYR A 63 1.983 -12.767 1.396 1.00 0.00 C ATOM 577 CE1 TYR A 63 0.370 -15.020 0.929 1.00 0.00 C ATOM 578 CE2 TYR A 63 2.365 -13.718 0.436 1.00 0.00 C ATOM 579 CZ TYR A 63 1.568 -14.852 0.215 1.00 0.00 C ATOM 580 OH TYR A 63 1.952 -15.774 -0.712 1.00 0.00 O ATOM 0 H TYR A 63 -1.444 -12.903 5.022 1.00 0.00 H new ATOM 0 HA TYR A 63 1.490 -12.718 4.733 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -0.674 -11.638 2.935 1.00 0.00 H new ATOM 0 HB3 TYR A 63 0.955 -10.993 2.970 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -0.947 -14.182 2.418 1.00 0.00 H new ATOM 0 HD2 TYR A 63 2.593 -11.890 1.559 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -0.253 -15.882 0.744 1.00 0.00 H new ATOM 0 HE2 TYR A 63 3.272 -13.577 -0.132 1.00 0.00 H new ATOM 0 HH TYR A 63 2.804 -15.501 -1.112 1.00 0.00 H new ATOM 590 N GLU A 64 1.401 -10.283 5.641 1.00 0.00 N ATOM 591 CA GLU A 64 1.460 -9.146 6.545 1.00 0.00 C ATOM 592 C GLU A 64 2.247 -8.027 5.879 1.00 0.00 C ATOM 593 O GLU A 64 3.155 -8.292 5.087 1.00 0.00 O ATOM 594 CB GLU A 64 2.178 -9.531 7.849 1.00 0.00 C ATOM 595 CG GLU A 64 1.632 -10.781 8.556 1.00 0.00 C ATOM 596 CD GLU A 64 0.184 -10.643 9.022 1.00 0.00 C ATOM 597 OE1 GLU A 64 -0.241 -9.490 9.259 1.00 0.00 O ATOM 598 OE2 GLU A 64 -0.468 -11.701 9.160 1.00 0.00 O ATOM 0 H GLU A 64 2.251 -10.407 5.091 1.00 0.00 H new ATOM 0 HA GLU A 64 0.443 -8.826 6.773 1.00 0.00 H new ATOM 0 HB2 GLU A 64 3.234 -9.690 7.629 1.00 0.00 H new ATOM 0 HB3 GLU A 64 2.119 -8.689 8.539 1.00 0.00 H new ATOM 0 HG2 GLU A 64 1.706 -11.632 7.879 1.00 0.00 H new ATOM 0 HG3 GLU A 64 2.261 -11.004 9.418 1.00 0.00 H new ATOM 605 N LEU A 65 1.898 -6.778 6.199 1.00 0.00 N ATOM 606 CA LEU A 65 2.612 -5.629 5.675 1.00 0.00 C ATOM 607 C LEU A 65 3.966 -5.528 6.357 1.00 0.00 C ATOM 608 O LEU A 65 4.087 -5.771 7.556 1.00 0.00 O ATOM 609 CB LEU A 65 1.854 -4.320 5.936 1.00 0.00 C ATOM 610 CG LEU A 65 0.722 -4.010 4.951 1.00 0.00 C ATOM 611 CD1 LEU A 65 0.020 -2.745 5.442 1.00 0.00 C ATOM 612 CD2 LEU A 65 1.231 -3.762 3.523 1.00 0.00 C ATOM 0 H LEU A 65 1.123 -6.545 6.820 1.00 0.00 H new ATOM 0 HA LEU A 65 2.716 -5.769 4.599 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.438 -4.355 6.943 1.00 0.00 H new ATOM 0 HB3 LEU A 65 2.567 -3.496 5.915 1.00 0.00 H new ATOM 0 HG LEU A 65 0.054 -4.871 4.913 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -0.794 -2.494 4.762 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.381 -2.916 6.441 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.734 -1.922 5.473 1.00 0.00 H new ATOM 0 HD21 LEU A 65 0.387 -3.547 2.868 1.00 0.00 H new ATOM 0 HD22 LEU A 65 1.915 -2.914 3.523 1.00 0.00 H new ATOM 0 HD23 LEU A 65 1.753 -4.649 3.164 1.00 0.00 H new ATOM 624 N GLN A 66 4.973 -5.140 5.581 1.00 0.00 N ATOM 625 CA GLN A 66 6.320 -4.948 6.077 1.00 0.00 C ATOM 626 C GLN A 66 6.484 -3.511 6.577 1.00 0.00 C ATOM 627 O GLN A 66 5.567 -2.692 6.447 1.00 0.00 O ATOM 628 CB GLN A 66 7.304 -5.272 4.954 1.00 0.00 C ATOM 629 CG GLN A 66 7.071 -6.661 4.338 1.00 0.00 C ATOM 630 CD GLN A 66 7.048 -7.806 5.349 1.00 0.00 C ATOM 631 OE1 GLN A 66 8.105 -8.271 5.763 1.00 0.00 O ATOM 632 NE2 GLN A 66 5.870 -8.319 5.694 1.00 0.00 N ATOM 0 H GLN A 66 4.871 -4.950 4.584 1.00 0.00 H new ATOM 0 HA GLN A 66 6.520 -5.613 6.917 1.00 0.00 H new ATOM 0 HB2 GLN A 66 7.220 -4.515 4.174 1.00 0.00 H new ATOM 0 HB3 GLN A 66 8.321 -5.218 5.342 1.00 0.00 H new ATOM 0 HG2 GLN A 66 6.124 -6.651 3.798 1.00 0.00 H new ATOM 0 HG3 GLN A 66 7.854 -6.856 3.605 1.00 0.00 H new ATOM 0 HE21 GLN A 66 5.009 -7.909 5.332 1.00 0.00 H new ATOM 0 HE22 GLN A 66 5.828 -9.123 6.321 1.00 0.00 H new ATOM 641 N GLU A 67 7.666 -3.199 7.124 1.00 0.00 N ATOM 642 CA GLU A 67 8.024 -1.891 7.670 1.00 0.00 C ATOM 643 C GLU A 67 8.237 -0.867 6.549 1.00 0.00 C ATOM 644 O GLU A 67 9.336 -0.371 6.320 1.00 0.00 O ATOM 645 CB GLU A 67 9.260 -2.022 8.570 1.00 0.00 C ATOM 646 CG GLU A 67 9.010 -2.969 9.751 1.00 0.00 C ATOM 647 CD GLU A 67 10.228 -3.035 10.667 1.00 0.00 C ATOM 648 OE1 GLU A 67 11.104 -3.880 10.384 1.00 0.00 O ATOM 649 OE2 GLU A 67 10.264 -2.231 11.624 1.00 0.00 O ATOM 0 H GLU A 67 8.424 -3.877 7.199 1.00 0.00 H new ATOM 0 HA GLU A 67 7.200 -1.523 8.281 1.00 0.00 H new ATOM 0 HB2 GLU A 67 10.100 -2.390 7.981 1.00 0.00 H new ATOM 0 HB3 GLU A 67 9.541 -1.038 8.947 1.00 0.00 H new ATOM 0 HG2 GLU A 67 8.143 -2.629 10.317 1.00 0.00 H new ATOM 0 HG3 GLU A 67 8.776 -3.966 9.379 1.00 0.00 H new ATOM 656 N ASP A 68 7.133 -0.573 5.873 1.00 0.00 N ATOM 657 CA ASP A 68 6.965 0.337 4.749 1.00 0.00 C ATOM 658 C ASP A 68 5.477 0.533 4.413 1.00 0.00 C ATOM 659 O ASP A 68 5.149 1.471 3.695 1.00 0.00 O ATOM 660 CB ASP A 68 7.736 -0.170 3.519 1.00 0.00 C ATOM 661 CG ASP A 68 7.343 -1.586 3.105 1.00 0.00 C ATOM 662 OD1 ASP A 68 6.145 -1.790 2.811 1.00 0.00 O ATOM 663 OD2 ASP A 68 8.246 -2.449 3.093 1.00 0.00 O ATOM 0 H ASP A 68 6.246 -1.010 6.124 1.00 0.00 H new ATOM 0 HA ASP A 68 7.375 1.305 5.037 1.00 0.00 H new ATOM 0 HB2 ASP A 68 7.561 0.508 2.684 1.00 0.00 H new ATOM 0 HB3 ASP A 68 8.805 -0.144 3.732 1.00 0.00 H new ATOM 668 N ARG A 69 4.589 -0.354 4.894 1.00 0.00 N ATOM 669 CA ARG A 69 3.145 -0.352 4.659 1.00 0.00 C ATOM 670 C ARG A 69 2.729 -0.234 3.193 1.00 0.00 C ATOM 671 O ARG A 69 1.655 0.279 2.880 1.00 0.00 O ATOM 672 CB ARG A 69 2.413 0.652 5.551 1.00 0.00 C ATOM 673 CG ARG A 69 2.626 2.134 5.199 1.00 0.00 C ATOM 674 CD ARG A 69 1.362 2.957 5.481 1.00 0.00 C ATOM 675 NE ARG A 69 0.338 2.700 4.455 1.00 0.00 N ATOM 676 CZ ARG A 69 -0.795 3.405 4.310 1.00 0.00 C ATOM 677 NH1 ARG A 69 -1.171 4.307 5.221 1.00 0.00 N ATOM 678 NH2 ARG A 69 -1.569 3.214 3.240 1.00 0.00 N ATOM 0 H ARG A 69 4.880 -1.130 5.488 1.00 0.00 H new ATOM 0 HA ARG A 69 2.823 -1.351 4.953 1.00 0.00 H new ATOM 0 HB2 ARG A 69 1.345 0.437 5.509 1.00 0.00 H new ATOM 0 HB3 ARG A 69 2.730 0.493 6.582 1.00 0.00 H new ATOM 0 HG2 ARG A 69 3.459 2.532 5.778 1.00 0.00 H new ATOM 0 HG3 ARG A 69 2.896 2.226 4.147 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.969 2.705 6.466 1.00 0.00 H new ATOM 0 HD3 ARG A 69 1.609 4.019 5.499 1.00 0.00 H new ATOM 0 HE ARG A 69 0.501 1.930 3.807 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -0.593 4.470 6.046 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -2.036 4.832 5.092 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -1.300 2.532 2.531 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -2.430 3.750 3.131 1.00 0.00 H new ATOM 692 N HIS A 70 3.579 -0.757 2.314 1.00 0.00 N ATOM 693 CA HIS A 70 3.377 -0.799 0.878 1.00 0.00 C ATOM 694 C HIS A 70 3.483 -2.241 0.399 1.00 0.00 C ATOM 695 O HIS A 70 2.686 -2.701 -0.419 1.00 0.00 O ATOM 696 CB HIS A 70 4.428 0.075 0.189 1.00 0.00 C ATOM 697 CG HIS A 70 4.270 0.116 -1.307 1.00 0.00 C ATOM 698 ND1 HIS A 70 4.921 -0.787 -2.152 1.00 0.00 N ATOM 699 CD2 HIS A 70 3.510 0.964 -2.063 1.00 0.00 C ATOM 700 CE1 HIS A 70 4.536 -0.430 -3.383 1.00 0.00 C ATOM 701 NE2 HIS A 70 3.660 0.585 -3.379 1.00 0.00 N ATOM 0 H HIS A 70 4.462 -1.179 2.600 1.00 0.00 H new ATOM 0 HA HIS A 70 2.387 -0.416 0.629 1.00 0.00 H new ATOM 0 HB2 HIS A 70 4.364 1.089 0.583 1.00 0.00 H new ATOM 0 HB3 HIS A 70 5.422 -0.300 0.434 1.00 0.00 H new ATOM 0 HD2 HIS A 70 2.904 1.780 -1.697 1.00 0.00 H new ATOM 0 HE1 HIS A 70 4.893 -0.908 -4.283 1.00 0.00 H new ATOM 0 HE2 HIS A 70 3.196 0.995 -4.190 1.00 0.00 H new ATOM 709 N SER A 71 4.482 -2.951 0.922 1.00 0.00 N ATOM 710 CA SER A 71 4.831 -4.310 0.541 1.00 0.00 C ATOM 711 C SER A 71 4.374 -5.313 1.590 1.00 0.00 C ATOM 712 O SER A 71 4.500 -5.050 2.787 1.00 0.00 O ATOM 713 CB SER A 71 6.344 -4.385 0.325 1.00 0.00 C ATOM 714 OG SER A 71 6.711 -3.519 -0.732 1.00 0.00 O ATOM 0 H SER A 71 5.091 -2.577 1.650 1.00 0.00 H new ATOM 0 HA SER A 71 4.318 -4.569 -0.385 1.00 0.00 H new ATOM 0 HB2 SER A 71 6.867 -4.104 1.239 1.00 0.00 H new ATOM 0 HB3 SER A 71 6.639 -5.408 0.091 1.00 0.00 H new ATOM 0 HG SER A 71 7.680 -3.565 -0.871 1.00 0.00 H new ATOM 720 N CYS A 72 3.854 -6.456 1.130 1.00 0.00 N ATOM 721 CA CYS A 72 3.447 -7.560 1.990 1.00 0.00 C ATOM 722 C CYS A 72 4.405 -8.723 1.797 1.00 0.00 C ATOM 723 O CYS A 72 4.936 -8.899 0.701 1.00 0.00 O ATOM 724 CB CYS A 72 2.049 -8.090 1.657 1.00 0.00 C ATOM 725 SG CYS A 72 0.688 -6.911 1.683 1.00 0.00 S ATOM 0 H CYS A 72 3.704 -6.637 0.137 1.00 0.00 H new ATOM 0 HA CYS A 72 3.450 -7.174 3.009 1.00 0.00 H new ATOM 0 HB2 CYS A 72 2.087 -8.539 0.665 1.00 0.00 H new ATOM 0 HB3 CYS A 72 1.816 -8.890 2.360 1.00 0.00 H new ATOM 730 N GLN A 73 4.596 -9.525 2.841 1.00 0.00 N ATOM 731 CA GLN A 73 5.305 -10.798 2.755 1.00 0.00 C ATOM 732 C GLN A 73 4.487 -11.821 3.536 1.00 0.00 C ATOM 733 O GLN A 73 3.513 -11.455 4.194 1.00 0.00 O ATOM 734 CB GLN A 73 6.757 -10.709 3.242 1.00 0.00 C ATOM 735 CG GLN A 73 7.596 -9.784 2.354 1.00 0.00 C ATOM 736 CD GLN A 73 9.092 -9.946 2.610 1.00 0.00 C ATOM 737 OE1 GLN A 73 9.842 -10.306 1.709 1.00 0.00 O ATOM 738 NE2 GLN A 73 9.554 -9.688 3.830 1.00 0.00 N ATOM 0 H GLN A 73 4.260 -9.307 3.779 1.00 0.00 H new ATOM 0 HA GLN A 73 5.394 -11.102 1.712 1.00 0.00 H new ATOM 0 HB2 GLN A 73 6.775 -10.343 4.269 1.00 0.00 H new ATOM 0 HB3 GLN A 73 7.200 -11.705 3.251 1.00 0.00 H new ATOM 0 HG2 GLN A 73 7.383 -9.996 1.306 1.00 0.00 H new ATOM 0 HG3 GLN A 73 7.308 -8.749 2.535 1.00 0.00 H new ATOM 0 HE21 GLN A 73 8.913 -9.390 4.565 1.00 0.00 H new ATOM 0 HE22 GLN A 73 10.549 -9.788 4.030 1.00 0.00 H new ATOM 747 N ALA A 74 4.848 -13.104 3.455 1.00 0.00 N ATOM 748 CA ALA A 74 4.138 -14.184 4.136 1.00 0.00 C ATOM 749 C ALA A 74 4.638 -14.338 5.571 1.00 0.00 C ATOM 750 O ALA A 74 4.895 -15.439 6.055 1.00 0.00 O ATOM 751 CB ALA A 74 4.306 -15.467 3.338 1.00 0.00 C ATOM 0 H ALA A 74 5.649 -13.423 2.909 1.00 0.00 H new ATOM 0 HA ALA A 74 3.076 -13.948 4.195 1.00 0.00 H new ATOM 0 HB1 ALA A 74 3.779 -16.279 3.839 1.00 0.00 H new ATOM 0 HB2 ALA A 74 3.894 -15.330 2.338 1.00 0.00 H new ATOM 0 HB3 ALA A 74 5.365 -15.713 3.264 1.00 0.00 H new ATOM 757 N GLU A 75 4.793 -13.192 6.218 1.00 0.00 N ATOM 758 CA GLU A 75 5.304 -12.958 7.553 1.00 0.00 C ATOM 759 C GLU A 75 5.336 -11.441 7.744 1.00 0.00 C ATOM 760 O GLU A 75 5.313 -11.007 8.914 1.00 0.00 O ATOM 761 CB GLU A 75 6.702 -13.570 7.760 1.00 0.00 C ATOM 762 CG GLU A 75 7.739 -13.207 6.679 1.00 0.00 C ATOM 763 CD GLU A 75 7.828 -14.241 5.559 1.00 0.00 C ATOM 764 OE1 GLU A 75 8.288 -15.364 5.861 1.00 0.00 O ATOM 765 OE2 GLU A 75 7.460 -13.894 4.415 1.00 0.00 O ATOM 766 OXT GLU A 75 5.377 -10.741 6.705 1.00 0.00 O ATOM 0 H GLU A 75 4.535 -12.313 5.769 1.00 0.00 H new ATOM 0 HA GLU A 75 4.663 -13.440 8.291 1.00 0.00 H new ATOM 0 HB2 GLU A 75 7.083 -13.249 8.730 1.00 0.00 H new ATOM 0 HB3 GLU A 75 6.605 -14.655 7.799 1.00 0.00 H new ATOM 0 HG2 GLU A 75 7.483 -12.238 6.250 1.00 0.00 H new ATOM 0 HG3 GLU A 75 8.718 -13.101 7.145 1.00 0.00 H new