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= 2.37 K(o=3.2,f=-1) USER MOD Set 1.2: A 73 GLN : amide:sc= 0.872 K(o=3.2,f=1.6) USER MOD Set 2.1: A 49 HIS : no HE2:sc= 0.69 K(o=1.9,f=-5.4!) USER MOD Set 2.2: A 58 SER OG : rot 138:sc= 1.26 USER MOD Set 3.1: A 45 GLN : amide:sc= -1.39 K(o=-0.2,f=-7!) USER MOD Set 3.2: A 71 SER OG : rot 79:sc= 1.19 USER MOD Single : A 46 HIS : no HD1:sc= -0.142 K(o=-0.14,f=-9.4!) USER MOD Single : A 48 CYS SG : rot -82:sc= 1.46 USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=-0.0063) 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 Single : A 70 HIS : no HD1:sc= 0 X(o=0,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 297 N CYS A 44 0.051 -0.162 -2.886 1.00 0.00 N ATOM 298 CA CYS A 44 0.360 -1.240 -1.949 1.00 0.00 C ATOM 299 C CYS A 44 0.115 -2.602 -2.599 1.00 0.00 C ATOM 300 O CYS A 44 -0.884 -2.775 -3.295 1.00 0.00 O ATOM 301 CB CYS A 44 -0.490 -1.078 -0.687 1.00 0.00 C ATOM 302 SG CYS A 44 -0.061 0.371 0.304 1.00 0.00 S ATOM 0 HA CYS A 44 1.414 -1.186 -1.675 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.540 -1.012 -0.974 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.383 -1.971 -0.072 1.00 0.00 H new ATOM 307 N GLN A 45 1.019 -3.564 -2.377 1.00 0.00 N ATOM 308 CA GLN A 45 0.990 -4.881 -2.985 1.00 0.00 C ATOM 309 C GLN A 45 -0.384 -5.550 -2.986 1.00 0.00 C ATOM 310 O GLN A 45 -0.784 -6.111 -4.004 1.00 0.00 O ATOM 311 CB GLN A 45 2.017 -5.784 -2.292 1.00 0.00 C ATOM 312 CG GLN A 45 3.369 -5.798 -3.009 1.00 0.00 C ATOM 313 CD GLN A 45 4.220 -4.540 -2.835 1.00 0.00 C ATOM 314 OE1 GLN A 45 3.722 -3.450 -2.579 1.00 0.00 O ATOM 315 NE2 GLN A 45 5.537 -4.717 -2.874 1.00 0.00 N ATOM 0 H GLN A 45 1.812 -3.434 -1.748 1.00 0.00 H new ATOM 0 HA GLN A 45 1.243 -4.737 -4.036 1.00 0.00 H new ATOM 0 HB2 GLN A 45 2.158 -5.446 -1.265 1.00 0.00 H new ATOM 0 HB3 GLN A 45 1.626 -6.800 -2.242 1.00 0.00 H new ATOM 0 HG2 GLN A 45 3.941 -6.654 -2.652 1.00 0.00 H new ATOM 0 HG3 GLN A 45 3.194 -5.953 -4.074 1.00 0.00 H new ATOM 0 HE21 GLN A 45 5.922 -5.637 -3.090 1.00 0.00 H new ATOM 0 HE22 GLN A 45 6.163 -3.933 -2.688 1.00 0.00 H new ATOM 324 N HIS A 46 -1.062 -5.545 -1.837 1.00 0.00 N ATOM 325 CA HIS A 46 -2.291 -6.300 -1.638 1.00 0.00 C ATOM 326 C HIS A 46 -3.561 -5.447 -1.591 1.00 0.00 C ATOM 327 O HIS A 46 -4.250 -5.367 -2.607 1.00 0.00 O ATOM 328 CB HIS A 46 -2.130 -7.134 -0.375 1.00 0.00 C ATOM 329 CG HIS A 46 -1.257 -8.357 -0.502 1.00 0.00 C ATOM 330 ND1 HIS A 46 -1.364 -9.371 0.443 1.00 0.00 N ATOM 331 CD2 HIS A 46 -0.324 -8.730 -1.438 1.00 0.00 C ATOM 332 CE1 HIS A 46 -0.497 -10.303 0.060 1.00 0.00 C ATOM 333 NE2 HIS A 46 0.157 -9.969 -1.063 1.00 0.00 N ATOM 0 H HIS A 46 -0.769 -5.013 -1.017 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.436 -6.937 -2.511 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -1.719 -6.497 0.408 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -3.119 -7.450 -0.042 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -0.023 -8.161 -2.305 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -0.337 -11.228 0.594 1.00 0.00 H new ATOM 0 HE2 HIS A 46 0.868 -10.520 -1.544 1.00 0.00 H new ATOM 341 N LEU A 47 -3.931 -4.879 -0.431 1.00 0.00 N ATOM 342 CA LEU A 47 -5.194 -4.146 -0.311 1.00 0.00 C ATOM 343 C LEU A 47 -5.106 -2.933 0.623 1.00 0.00 C ATOM 344 O LEU A 47 -4.105 -2.767 1.326 1.00 0.00 O ATOM 345 CB LEU A 47 -6.335 -5.125 0.038 1.00 0.00 C ATOM 346 CG LEU A 47 -6.103 -6.132 1.175 1.00 0.00 C ATOM 347 CD1 LEU A 47 -5.975 -5.436 2.528 1.00 0.00 C ATOM 348 CD2 LEU A 47 -7.308 -7.077 1.256 1.00 0.00 C ATOM 0 H LEU A 47 -3.378 -4.914 0.425 1.00 0.00 H new ATOM 0 HA LEU A 47 -5.426 -3.704 -1.280 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -7.215 -4.534 0.291 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -6.577 -5.689 -0.863 1.00 0.00 H new ATOM 0 HG LEU A 47 -5.179 -6.668 0.959 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -5.812 -6.181 3.307 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -5.132 -4.746 2.504 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -6.890 -4.883 2.741 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -7.153 -7.796 2.060 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -8.211 -6.499 1.455 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -7.418 -7.608 0.311 1.00 0.00 H new ATOM 360 N CYS A 48 -6.147 -2.079 0.622 1.00 0.00 N ATOM 361 CA CYS A 48 -6.192 -0.871 1.443 1.00 0.00 C ATOM 362 C CYS A 48 -7.613 -0.530 1.892 1.00 0.00 C ATOM 363 O CYS A 48 -8.562 -0.621 1.112 1.00 0.00 O ATOM 364 CB CYS A 48 -5.637 0.384 0.741 1.00 0.00 C ATOM 365 SG CYS A 48 -4.362 0.292 -0.538 1.00 0.00 S ATOM 0 H CYS A 48 -6.979 -2.215 0.048 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.558 -1.119 2.294 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -6.490 0.896 0.296 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.248 1.034 1.524 1.00 0.00 H new ATOM 0 HG CYS A 48 -3.192 0.203 0.021 1.00 0.00 H new ATOM 370 N HIS A 49 -7.719 -0.068 3.137 1.00 0.00 N ATOM 371 CA HIS A 49 -8.913 0.408 3.807 1.00 0.00 C ATOM 372 C HIS A 49 -8.940 1.928 3.652 1.00 0.00 C ATOM 373 O HIS A 49 -7.900 2.571 3.808 1.00 0.00 O ATOM 374 CB HIS A 49 -8.824 0.097 5.307 1.00 0.00 C ATOM 375 CG HIS A 49 -8.341 -1.279 5.682 1.00 0.00 C ATOM 376 ND1 HIS A 49 -9.187 -2.206 6.290 1.00 0.00 N ATOM 377 CD2 HIS A 49 -7.069 -1.793 5.651 1.00 0.00 C ATOM 378 CE1 HIS A 49 -8.392 -3.224 6.629 1.00 0.00 C ATOM 379 NE2 HIS A 49 -7.109 -3.004 6.306 1.00 0.00 N ATOM 0 H HIS A 49 -6.902 -0.016 3.746 1.00 0.00 H new ATOM 0 HA HIS A 49 -9.798 -0.067 3.383 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -8.160 0.829 5.768 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -9.812 0.242 5.744 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -10.192 -2.124 6.442 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -6.202 -1.335 5.199 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -8.743 -4.125 7.110 1.00 0.00 H new ATOM 387 N ASN A 50 -10.108 2.505 3.364 1.00 0.00 N ATOM 388 CA ASN A 50 -10.282 3.948 3.215 1.00 0.00 C ATOM 389 C ASN A 50 -10.797 4.531 4.526 1.00 0.00 C ATOM 390 O ASN A 50 -11.604 3.888 5.195 1.00 0.00 O ATOM 391 CB ASN A 50 -11.260 4.243 2.067 1.00 0.00 C ATOM 392 CG ASN A 50 -10.559 5.026 0.968 1.00 0.00 C ATOM 393 OD1 ASN A 50 -10.079 6.134 1.190 1.00 0.00 O ATOM 394 ND2 ASN A 50 -10.418 4.435 -0.211 1.00 0.00 N ATOM 0 H ASN A 50 -10.969 1.976 3.226 1.00 0.00 H new ATOM 0 HA ASN A 50 -9.325 4.411 2.974 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -11.652 3.309 1.665 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -12.111 4.811 2.442 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -9.902 4.901 -0.957 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -10.826 3.514 -0.372 1.00 0.00 H new ATOM 401 N TYR A 51 -10.333 5.725 4.910 1.00 0.00 N ATOM 402 CA TYR A 51 -10.776 6.381 6.134 1.00 0.00 C ATOM 403 C TYR A 51 -10.515 7.887 6.049 1.00 0.00 C ATOM 404 O TYR A 51 -10.100 8.406 5.009 1.00 0.00 O ATOM 405 CB TYR A 51 -10.118 5.734 7.371 1.00 0.00 C ATOM 406 CG TYR A 51 -8.720 6.216 7.727 1.00 0.00 C ATOM 407 CD1 TYR A 51 -7.709 6.245 6.752 1.00 0.00 C ATOM 408 CD2 TYR A 51 -8.430 6.638 9.039 1.00 0.00 C ATOM 409 CE1 TYR A 51 -6.436 6.751 7.063 1.00 0.00 C ATOM 410 CE2 TYR A 51 -7.155 7.140 9.354 1.00 0.00 C ATOM 411 CZ TYR A 51 -6.170 7.229 8.355 1.00 0.00 C ATOM 412 OH TYR A 51 -4.931 7.711 8.652 1.00 0.00 O ATOM 0 H TYR A 51 -9.643 6.258 4.380 1.00 0.00 H new ATOM 0 HA TYR A 51 -11.852 6.244 6.246 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -10.767 5.904 8.230 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -10.077 4.657 7.211 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -7.912 5.876 5.757 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -9.189 6.576 9.805 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.663 6.772 6.309 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.933 7.457 10.362 1.00 0.00 H new ATOM 0 HH TYR A 51 -4.909 8.004 9.587 1.00 0.00 H new ATOM 422 N VAL A 52 -10.780 8.614 7.134 1.00 0.00 N ATOM 423 CA VAL A 52 -10.506 10.029 7.209 1.00 0.00 C ATOM 424 C VAL A 52 -9.005 10.266 7.058 1.00 0.00 C ATOM 425 O VAL A 52 -8.200 9.389 7.353 1.00 0.00 O ATOM 426 CB VAL A 52 -11.096 10.549 8.529 1.00 0.00 C ATOM 427 CG1 VAL A 52 -10.368 10.001 9.766 1.00 0.00 C ATOM 428 CG2 VAL A 52 -11.094 12.071 8.567 1.00 0.00 C ATOM 0 H VAL A 52 -11.192 8.227 7.983 1.00 0.00 H new ATOM 0 HA VAL A 52 -10.974 10.586 6.398 1.00 0.00 H new ATOM 0 HB VAL A 52 -12.123 10.185 8.564 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -10.829 10.403 10.668 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -10.438 8.913 9.777 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -9.319 10.297 9.732 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -11.517 12.412 9.512 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -10.071 12.436 8.474 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -11.693 12.456 7.742 1.00 0.00 H new ATOM 438 N GLY A 53 -8.616 11.414 6.504 1.00 0.00 N ATOM 439 CA GLY A 53 -7.212 11.710 6.270 1.00 0.00 C ATOM 440 C GLY A 53 -6.677 10.998 5.024 1.00 0.00 C ATOM 441 O GLY A 53 -5.871 11.580 4.304 1.00 0.00 O ATOM 0 H GLY A 53 -9.257 12.151 6.211 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -7.082 12.786 6.157 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -6.628 11.408 7.139 1.00 0.00 H new ATOM 445 N GLY A 54 -7.119 9.766 4.734 1.00 0.00 N ATOM 446 CA GLY A 54 -6.607 9.053 3.570 1.00 0.00 C ATOM 447 C GLY A 54 -7.007 7.580 3.538 1.00 0.00 C ATOM 448 O GLY A 54 -8.195 7.256 3.541 1.00 0.00 O ATOM 0 H GLY A 54 -7.814 9.257 5.280 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.971 9.540 2.665 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.520 9.127 3.557 1.00 0.00 H new ATOM 452 N TYR A 55 -6.023 6.683 3.474 1.00 0.00 N ATOM 453 CA TYR A 55 -6.229 5.246 3.413 1.00 0.00 C ATOM 454 C TYR A 55 -5.030 4.562 4.051 1.00 0.00 C ATOM 455 O TYR A 55 -3.942 5.139 4.061 1.00 0.00 O ATOM 456 CB TYR A 55 -6.404 4.798 1.956 1.00 0.00 C ATOM 457 CG TYR A 55 -5.204 5.018 1.050 1.00 0.00 C ATOM 458 CD1 TYR A 55 -5.041 6.240 0.374 1.00 0.00 C ATOM 459 CD2 TYR A 55 -4.301 3.966 0.805 1.00 0.00 C ATOM 460 CE1 TYR A 55 -4.077 6.363 -0.640 1.00 0.00 C ATOM 461 CE2 TYR A 55 -3.317 4.096 -0.190 1.00 0.00 C ATOM 462 CZ TYR A 55 -3.222 5.287 -0.928 1.00 0.00 C ATOM 463 OH TYR A 55 -2.311 5.391 -1.935 1.00 0.00 O ATOM 0 H TYR A 55 -5.038 6.948 3.463 1.00 0.00 H new ATOM 0 HA TYR A 55 -7.134 4.972 3.954 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -6.652 3.737 1.949 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -7.258 5.327 1.533 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -5.659 7.086 0.635 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -4.365 3.056 1.384 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.993 7.284 -1.198 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -2.635 3.282 -0.387 1.00 0.00 H new ATOM 0 HH TYR A 55 -1.799 4.558 -2.000 1.00 0.00 H new ATOM 473 N PHE A 56 -5.223 3.356 4.587 1.00 0.00 N ATOM 474 CA PHE A 56 -4.139 2.541 5.114 1.00 0.00 C ATOM 475 C PHE A 56 -4.207 1.185 4.461 1.00 0.00 C ATOM 476 O PHE A 56 -5.270 0.710 4.085 1.00 0.00 O ATOM 477 CB PHE A 56 -4.128 2.404 6.633 1.00 0.00 C ATOM 478 CG PHE A 56 -5.442 1.997 7.271 1.00 0.00 C ATOM 479 CD1 PHE A 56 -6.428 2.962 7.542 1.00 0.00 C ATOM 480 CD2 PHE A 56 -5.664 0.653 7.630 1.00 0.00 C ATOM 481 CE1 PHE A 56 -7.632 2.587 8.163 1.00 0.00 C ATOM 482 CE2 PHE A 56 -6.860 0.282 8.269 1.00 0.00 C ATOM 483 CZ PHE A 56 -7.847 1.247 8.531 1.00 0.00 C ATOM 0 H PHE A 56 -6.141 2.919 4.666 1.00 0.00 H new ATOM 0 HA PHE A 56 -3.207 3.053 4.875 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -3.371 1.669 6.907 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -3.818 3.357 7.062 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -6.260 3.994 7.272 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -4.914 -0.094 7.414 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -8.393 3.329 8.358 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -7.020 -0.746 8.559 1.00 0.00 H new ATOM 0 HZ PHE A 56 -8.769 0.960 9.014 1.00 0.00 H new ATOM 493 N CYS A 57 -3.038 0.584 4.320 1.00 0.00 N ATOM 494 CA CYS A 57 -2.858 -0.682 3.637 1.00 0.00 C ATOM 495 C CYS A 57 -2.861 -1.858 4.597 1.00 0.00 C ATOM 496 O CYS A 57 -2.795 -1.693 5.815 1.00 0.00 O ATOM 497 CB CYS A 57 -1.616 -0.639 2.753 1.00 0.00 C ATOM 498 SG CYS A 57 -1.711 0.669 1.512 1.00 0.00 S ATOM 0 H CYS A 57 -2.169 0.973 4.686 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.716 -0.840 2.984 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -0.734 -0.485 3.375 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -1.492 -1.601 2.256 1.00 0.00 H new ATOM 503 N SER A 58 -2.985 -3.052 4.026 1.00 0.00 N ATOM 504 CA SER A 58 -3.034 -4.340 4.704 1.00 0.00 C ATOM 505 C SER A 58 -2.776 -5.416 3.646 1.00 0.00 C ATOM 506 O SER A 58 -2.491 -5.084 2.493 1.00 0.00 O ATOM 507 CB SER A 58 -4.391 -4.512 5.404 1.00 0.00 C ATOM 508 OG SER A 58 -4.461 -3.738 6.585 1.00 0.00 O ATOM 0 H SER A 58 -3.058 -3.150 3.013 1.00 0.00 H new ATOM 0 HA SER A 58 -2.276 -4.417 5.484 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.192 -4.218 4.726 1.00 0.00 H new ATOM 0 HB3 SER A 58 -4.547 -5.563 5.646 1.00 0.00 H new ATOM 0 HG SER A 58 -5.342 -3.314 6.646 1.00 0.00 H new ATOM 514 N CYS A 59 -2.900 -6.693 4.022 1.00 0.00 N ATOM 515 CA CYS A 59 -2.593 -7.812 3.145 1.00 0.00 C ATOM 516 C CYS A 59 -3.738 -8.807 3.075 1.00 0.00 C ATOM 517 O CYS A 59 -4.657 -8.769 3.892 1.00 0.00 O ATOM 518 CB CYS A 59 -1.329 -8.529 3.641 1.00 0.00 C ATOM 519 SG CYS A 59 0.067 -7.445 3.987 1.00 0.00 S ATOM 0 H CYS A 59 -3.218 -6.974 4.949 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.432 -7.411 2.144 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -1.574 -9.083 4.547 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.026 -9.261 2.892 1.00 0.00 H new ATOM 524 N ARG A 60 -3.670 -9.695 2.083 1.00 0.00 N ATOM 525 CA ARG A 60 -4.572 -10.829 1.973 1.00 0.00 C ATOM 526 C ARG A 60 -4.204 -11.778 3.133 1.00 0.00 C ATOM 527 O ARG A 60 -3.132 -11.615 3.722 1.00 0.00 O ATOM 528 CB ARG A 60 -4.401 -11.501 0.596 1.00 0.00 C ATOM 529 CG ARG A 60 -4.452 -10.542 -0.608 1.00 0.00 C ATOM 530 CD ARG A 60 -5.802 -9.848 -0.815 1.00 0.00 C ATOM 531 NE ARG A 60 -5.667 -8.718 -1.752 1.00 0.00 N ATOM 532 CZ ARG A 60 -6.663 -8.141 -2.444 1.00 0.00 C ATOM 533 NH1 ARG A 60 -7.909 -8.623 -2.379 1.00 0.00 N ATOM 534 NH2 ARG A 60 -6.410 -7.064 -3.196 1.00 0.00 N ATOM 0 H ARG A 60 -2.982 -9.643 1.332 1.00 0.00 H new ATOM 0 HA ARG A 60 -5.620 -10.537 2.044 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -3.447 -12.027 0.582 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -5.181 -12.252 0.476 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -3.683 -9.780 -0.482 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -4.203 -11.100 -1.511 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -6.529 -10.563 -1.201 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -6.184 -9.491 0.141 1.00 0.00 H new ATOM 0 HE ARG A 60 -4.730 -8.339 -1.887 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -8.111 -9.437 -1.799 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -8.657 -8.176 -2.909 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -5.464 -6.685 -3.242 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -7.163 -6.622 -3.724 1.00 0.00 H new ATOM 548 N PRO A 61 -5.050 -12.757 3.494 1.00 0.00 N ATOM 549 CA PRO A 61 -4.764 -13.650 4.608 1.00 0.00 C ATOM 550 C PRO A 61 -3.399 -14.338 4.498 1.00 0.00 C ATOM 551 O PRO A 61 -2.818 -14.454 3.419 1.00 0.00 O ATOM 552 CB PRO A 61 -5.903 -14.669 4.637 1.00 0.00 C ATOM 553 CG PRO A 61 -7.058 -13.922 3.968 1.00 0.00 C ATOM 554 CD PRO A 61 -6.354 -13.052 2.925 1.00 0.00 C ATOM 0 HA PRO A 61 -4.706 -13.080 5.536 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -5.644 -15.578 4.095 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -6.152 -14.966 5.656 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.768 -14.608 3.507 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -7.616 -13.319 4.684 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -6.259 -13.576 1.974 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.915 -12.138 2.731 1.00 0.00 H new ATOM 562 N GLY A 62 -2.874 -14.789 5.637 1.00 0.00 N ATOM 563 CA GLY A 62 -1.581 -15.455 5.725 1.00 0.00 C ATOM 564 C GLY A 62 -0.413 -14.471 5.702 1.00 0.00 C ATOM 565 O GLY A 62 0.488 -14.538 6.535 1.00 0.00 O ATOM 0 H GLY A 62 -3.345 -14.699 6.537 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -1.540 -16.041 6.643 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -1.479 -16.154 4.895 1.00 0.00 H new ATOM 569 N TYR A 63 -0.430 -13.574 4.724 1.00 0.00 N ATOM 570 CA TYR A 63 0.595 -12.568 4.512 1.00 0.00 C ATOM 571 C TYR A 63 0.544 -11.462 5.568 1.00 0.00 C ATOM 572 O TYR A 63 -0.415 -11.361 6.333 1.00 0.00 O ATOM 573 CB TYR A 63 0.494 -11.998 3.090 1.00 0.00 C ATOM 574 CG TYR A 63 1.088 -12.873 1.998 1.00 0.00 C ATOM 575 CD1 TYR A 63 0.569 -14.156 1.738 1.00 0.00 C ATOM 576 CD2 TYR A 63 2.100 -12.355 1.165 1.00 0.00 C ATOM 577 CE1 TYR A 63 1.101 -14.933 0.695 1.00 0.00 C ATOM 578 CE2 TYR A 63 2.629 -13.131 0.121 1.00 0.00 C ATOM 579 CZ TYR A 63 2.131 -14.424 -0.111 1.00 0.00 C ATOM 580 OH TYR A 63 2.644 -15.188 -1.115 1.00 0.00 O ATOM 0 H TYR A 63 -1.182 -13.528 4.037 1.00 0.00 H new ATOM 0 HA TYR A 63 1.566 -13.052 4.620 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -0.557 -11.821 2.860 1.00 0.00 H new ATOM 0 HB3 TYR A 63 0.992 -11.029 3.068 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -0.239 -14.543 2.341 1.00 0.00 H new ATOM 0 HD2 TYR A 63 2.471 -11.354 1.331 1.00 0.00 H new ATOM 0 HE1 TYR A 63 0.716 -15.925 0.513 1.00 0.00 H new ATOM 0 HE2 TYR A 63 3.417 -12.735 -0.502 1.00 0.00 H new ATOM 0 HH TYR A 63 3.349 -14.689 -1.579 1.00 0.00 H new ATOM 590 N GLU A 64 1.583 -10.621 5.588 1.00 0.00 N ATOM 591 CA GLU A 64 1.734 -9.523 6.529 1.00 0.00 C ATOM 592 C GLU A 64 2.509 -8.395 5.870 1.00 0.00 C ATOM 593 O GLU A 64 3.353 -8.641 5.006 1.00 0.00 O ATOM 594 CB GLU A 64 2.494 -9.985 7.782 1.00 0.00 C ATOM 595 CG GLU A 64 1.579 -10.127 8.999 1.00 0.00 C ATOM 596 CD GLU A 64 0.983 -8.808 9.498 1.00 0.00 C ATOM 597 OE1 GLU A 64 1.204 -7.768 8.835 1.00 0.00 O ATOM 598 OE2 GLU A 64 0.301 -8.865 10.543 1.00 0.00 O ATOM 0 H GLU A 64 2.359 -10.693 4.930 1.00 0.00 H new ATOM 0 HA GLU A 64 0.742 -9.178 6.821 1.00 0.00 H new ATOM 0 HB2 GLU A 64 2.976 -10.942 7.579 1.00 0.00 H new ATOM 0 HB3 GLU A 64 3.286 -9.271 8.007 1.00 0.00 H new ATOM 0 HG2 GLU A 64 0.765 -10.808 8.749 1.00 0.00 H new ATOM 0 HG3 GLU A 64 2.143 -10.587 9.811 1.00 0.00 H new ATOM 605 N LEU A 65 2.223 -7.158 6.286 1.00 0.00 N ATOM 606 CA LEU A 65 2.895 -5.983 5.771 1.00 0.00 C ATOM 607 C LEU A 65 4.256 -5.899 6.440 1.00 0.00 C ATOM 608 O LEU A 65 4.352 -5.986 7.662 1.00 0.00 O ATOM 609 CB LEU A 65 2.098 -4.699 6.057 1.00 0.00 C ATOM 610 CG LEU A 65 1.324 -4.119 4.861 1.00 0.00 C ATOM 611 CD1 LEU A 65 0.745 -2.767 5.283 1.00 0.00 C ATOM 612 CD2 LEU A 65 2.190 -3.877 3.617 1.00 0.00 C ATOM 0 H LEU A 65 1.516 -6.953 6.992 1.00 0.00 H new ATOM 0 HA LEU A 65 2.990 -6.070 4.689 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.390 -4.903 6.861 1.00 0.00 H new ATOM 0 HB3 LEU A 65 2.787 -3.939 6.424 1.00 0.00 H new ATOM 0 HG LEU A 65 0.563 -4.852 4.593 1.00 0.00 H new ATOM 0 HD11 LEU A 65 0.190 -2.333 4.451 1.00 0.00 H new ATOM 0 HD12 LEU A 65 0.076 -2.907 6.132 1.00 0.00 H new ATOM 0 HD13 LEU A 65 1.556 -2.096 5.567 1.00 0.00 H new ATOM 0 HD21 LEU A 65 1.572 -3.468 2.818 1.00 0.00 H new ATOM 0 HD22 LEU A 65 2.985 -3.172 3.859 1.00 0.00 H new ATOM 0 HD23 LEU A 65 2.629 -4.820 3.290 1.00 0.00 H new ATOM 624 N GLN A 66 5.303 -5.733 5.637 1.00 0.00 N ATOM 625 CA GLN A 66 6.640 -5.580 6.174 1.00 0.00 C ATOM 626 C GLN A 66 6.826 -4.115 6.583 1.00 0.00 C ATOM 627 O GLN A 66 5.917 -3.296 6.418 1.00 0.00 O ATOM 628 CB GLN A 66 7.660 -6.014 5.118 1.00 0.00 C ATOM 629 CG GLN A 66 7.313 -7.357 4.460 1.00 0.00 C ATOM 630 CD GLN A 66 7.212 -8.528 5.434 1.00 0.00 C ATOM 631 OE1 GLN A 66 8.231 -9.130 5.754 1.00 0.00 O ATOM 632 NE2 GLN A 66 6.006 -8.920 5.838 1.00 0.00 N ATOM 0 H GLN A 66 5.247 -5.702 4.619 1.00 0.00 H new ATOM 0 HA GLN A 66 6.790 -6.208 7.052 1.00 0.00 H new ATOM 0 HB2 GLN A 66 7.726 -5.245 4.348 1.00 0.00 H new ATOM 0 HB3 GLN A 66 8.644 -6.087 5.581 1.00 0.00 H new ATOM 0 HG2 GLN A 66 6.364 -7.255 3.933 1.00 0.00 H new ATOM 0 HG3 GLN A 66 8.071 -7.587 3.711 1.00 0.00 H new ATOM 0 HE21 GLN A 66 5.178 -8.397 5.554 1.00 0.00 H new ATOM 0 HE22 GLN A 66 5.910 -9.744 6.432 1.00 0.00 H new ATOM 641 N GLU A 67 8.016 -3.764 7.077 1.00 0.00 N ATOM 642 CA GLU A 67 8.373 -2.405 7.471 1.00 0.00 C ATOM 643 C GLU A 67 8.630 -1.572 6.208 1.00 0.00 C ATOM 644 O GLU A 67 9.743 -1.121 5.953 1.00 0.00 O ATOM 645 CB GLU A 67 9.601 -2.428 8.398 1.00 0.00 C ATOM 646 CG GLU A 67 9.368 -3.175 9.724 1.00 0.00 C ATOM 647 CD GLU A 67 9.294 -4.699 9.602 1.00 0.00 C ATOM 648 OE1 GLU A 67 9.787 -5.226 8.579 1.00 0.00 O ATOM 649 OE2 GLU A 67 8.735 -5.311 10.537 1.00 0.00 O ATOM 0 H GLU A 67 8.773 -4.434 7.216 1.00 0.00 H new ATOM 0 HA GLU A 67 7.555 -1.947 8.028 1.00 0.00 H new ATOM 0 HB2 GLU A 67 10.433 -2.895 7.871 1.00 0.00 H new ATOM 0 HB3 GLU A 67 9.898 -1.402 8.617 1.00 0.00 H new ATOM 0 HG2 GLU A 67 10.172 -2.919 10.414 1.00 0.00 H new ATOM 0 HG3 GLU A 67 8.440 -2.815 10.168 1.00 0.00 H new ATOM 656 N ASP A 68 7.571 -1.397 5.419 1.00 0.00 N ATOM 657 CA ASP A 68 7.551 -0.728 4.130 1.00 0.00 C ATOM 658 C ASP A 68 6.166 -0.139 3.820 1.00 0.00 C ATOM 659 O ASP A 68 6.042 0.637 2.878 1.00 0.00 O ATOM 660 CB ASP A 68 7.965 -1.753 3.066 1.00 0.00 C ATOM 661 CG ASP A 68 7.905 -1.184 1.654 1.00 0.00 C ATOM 662 OD1 ASP A 68 8.832 -0.427 1.298 1.00 0.00 O ATOM 663 OD2 ASP A 68 6.929 -1.535 0.954 1.00 0.00 O ATOM 0 H ASP A 68 6.649 -1.742 5.685 1.00 0.00 H new ATOM 0 HA ASP A 68 8.247 0.111 4.139 1.00 0.00 H new ATOM 0 HB2 ASP A 68 8.978 -2.098 3.273 1.00 0.00 H new ATOM 0 HB3 ASP A 68 7.313 -2.624 3.132 1.00 0.00 H new ATOM 668 N ARG A 69 5.106 -0.526 4.546 1.00 0.00 N ATOM 669 CA ARG A 69 3.736 -0.027 4.367 1.00 0.00 C ATOM 670 C ARG A 69 3.039 -0.574 3.112 1.00 0.00 C ATOM 671 O ARG A 69 1.832 -0.795 3.137 1.00 0.00 O ATOM 672 CB ARG A 69 3.681 1.512 4.404 1.00 0.00 C ATOM 673 CG ARG A 69 2.282 2.030 4.774 1.00 0.00 C ATOM 674 CD ARG A 69 2.197 3.536 4.504 1.00 0.00 C ATOM 675 NE ARG A 69 0.933 4.120 4.977 1.00 0.00 N ATOM 676 CZ ARG A 69 -0.236 4.107 4.320 1.00 0.00 C ATOM 677 NH1 ARG A 69 -0.390 3.371 3.214 1.00 0.00 N ATOM 678 NH2 ARG A 69 -1.247 4.847 4.786 1.00 0.00 N ATOM 0 H ARG A 69 5.182 -1.214 5.295 1.00 0.00 H new ATOM 0 HA ARG A 69 3.174 -0.412 5.218 1.00 0.00 H new ATOM 0 HB2 ARG A 69 4.408 1.883 5.127 1.00 0.00 H new ATOM 0 HB3 ARG A 69 3.968 1.908 3.430 1.00 0.00 H new ATOM 0 HG2 ARG A 69 1.524 1.504 4.193 1.00 0.00 H new ATOM 0 HG3 ARG A 69 2.076 1.828 5.825 1.00 0.00 H new ATOM 0 HD2 ARG A 69 3.032 4.038 4.994 1.00 0.00 H new ATOM 0 HD3 ARG A 69 2.300 3.717 3.434 1.00 0.00 H new ATOM 0 HE ARG A 69 0.947 4.577 5.889 1.00 0.00 H new ATOM 0 HH11 ARG A 69 0.387 2.811 2.862 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -1.284 3.369 2.723 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -1.122 5.409 5.628 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -2.144 4.850 4.300 1.00 0.00 H new ATOM 692 N HIS A 70 3.781 -0.800 2.027 1.00 0.00 N ATOM 693 CA HIS A 70 3.256 -1.260 0.750 1.00 0.00 C ATOM 694 C HIS A 70 3.487 -2.751 0.545 1.00 0.00 C ATOM 695 O HIS A 70 2.575 -3.471 0.141 1.00 0.00 O ATOM 696 CB HIS A 70 3.908 -0.460 -0.387 1.00 0.00 C ATOM 697 CG HIS A 70 3.269 0.880 -0.643 1.00 0.00 C ATOM 698 ND1 HIS A 70 2.992 1.786 0.382 1.00 0.00 N ATOM 699 CD2 HIS A 70 2.836 1.408 -1.829 1.00 0.00 C ATOM 700 CE1 HIS A 70 2.387 2.812 -0.224 1.00 0.00 C ATOM 701 NE2 HIS A 70 2.255 2.625 -1.547 1.00 0.00 N ATOM 0 H HIS A 70 4.792 -0.663 2.017 1.00 0.00 H new ATOM 0 HA HIS A 70 2.178 -1.097 0.747 1.00 0.00 H new ATOM 0 HB2 HIS A 70 4.962 -0.309 -0.152 1.00 0.00 H new ATOM 0 HB3 HIS A 70 3.867 -1.051 -1.302 1.00 0.00 H new ATOM 0 HD2 HIS A 70 2.932 0.955 -2.805 1.00 0.00 H new ATOM 0 HE1 HIS A 70 2.042 3.695 0.294 1.00 0.00 H new ATOM 0 HE2 HIS A 70 1.812 3.259 -2.212 1.00 0.00 H new ATOM 709 N SER A 71 4.712 -3.207 0.807 1.00 0.00 N ATOM 710 CA SER A 71 5.122 -4.572 0.522 1.00 0.00 C ATOM 711 C SER A 71 4.691 -5.589 1.576 1.00 0.00 C ATOM 712 O SER A 71 5.095 -5.493 2.737 1.00 0.00 O ATOM 713 CB SER A 71 6.632 -4.614 0.264 1.00 0.00 C ATOM 714 OG SER A 71 6.974 -3.667 -0.737 1.00 0.00 O ATOM 0 H SER A 71 5.446 -2.634 1.224 1.00 0.00 H new ATOM 0 HA SER A 71 4.593 -4.880 -0.380 1.00 0.00 H new ATOM 0 HB2 SER A 71 7.174 -4.396 1.184 1.00 0.00 H new ATOM 0 HB3 SER A 71 6.929 -5.614 -0.052 1.00 0.00 H new ATOM 0 HG SER A 71 7.003 -2.770 -0.343 1.00 0.00 H new ATOM 720 N CYS A 72 3.889 -6.577 1.153 1.00 0.00 N ATOM 721 CA CYS A 72 3.489 -7.700 1.997 1.00 0.00 C ATOM 722 C CYS A 72 4.352 -8.912 1.671 1.00 0.00 C ATOM 723 O CYS A 72 4.768 -9.073 0.525 1.00 0.00 O ATOM 724 CB CYS A 72 2.026 -8.110 1.792 1.00 0.00 C ATOM 725 SG CYS A 72 0.764 -6.865 2.121 1.00 0.00 S ATOM 0 H CYS A 72 3.501 -6.615 0.211 1.00 0.00 H new ATOM 0 HA CYS A 72 3.616 -7.372 3.029 1.00 0.00 H new ATOM 0 HB2 CYS A 72 1.910 -8.443 0.761 1.00 0.00 H new ATOM 0 HB3 CYS A 72 1.825 -8.971 2.429 1.00 0.00 H new ATOM 730 N GLN A 73 4.602 -9.771 2.661 1.00 0.00 N ATOM 731 CA GLN A 73 5.272 -11.054 2.469 1.00 0.00 C ATOM 732 C GLN A 73 4.502 -12.107 3.258 1.00 0.00 C ATOM 733 O GLN A 73 3.567 -11.779 3.987 1.00 0.00 O ATOM 734 CB GLN A 73 6.748 -11.016 2.873 1.00 0.00 C ATOM 735 CG GLN A 73 7.541 -10.013 2.028 1.00 0.00 C ATOM 736 CD GLN A 73 9.049 -10.122 2.242 1.00 0.00 C ATOM 737 OE1 GLN A 73 9.806 -10.179 1.278 1.00 0.00 O ATOM 738 NE2 GLN A 73 9.518 -10.150 3.485 1.00 0.00 N ATOM 0 H GLN A 73 4.341 -9.591 3.630 1.00 0.00 H new ATOM 0 HA GLN A 73 5.272 -11.301 1.407 1.00 0.00 H new ATOM 0 HB2 GLN A 73 6.830 -10.749 3.927 1.00 0.00 H new ATOM 0 HB3 GLN A 73 7.182 -12.010 2.761 1.00 0.00 H new ATOM 0 HG2 GLN A 73 7.315 -10.174 0.974 1.00 0.00 H new ATOM 0 HG3 GLN A 73 7.216 -9.002 2.272 1.00 0.00 H new ATOM 0 HE21 GLN A 73 8.874 -10.102 4.274 1.00 0.00 H new ATOM 0 HE22 GLN A 73 10.522 -10.220 3.650 1.00 0.00 H new ATOM 747 N ALA A 74 4.880 -13.376 3.098 1.00 0.00 N ATOM 748 CA ALA A 74 4.199 -14.514 3.708 1.00 0.00 C ATOM 749 C ALA A 74 4.703 -14.804 5.119 1.00 0.00 C ATOM 750 O ALA A 74 4.965 -15.949 5.482 1.00 0.00 O ATOM 751 CB ALA A 74 4.354 -15.723 2.798 1.00 0.00 C ATOM 0 H ALA A 74 5.683 -13.644 2.530 1.00 0.00 H new ATOM 0 HA ALA A 74 3.142 -14.272 3.816 1.00 0.00 H new ATOM 0 HB1 ALA A 74 3.849 -16.580 3.243 1.00 0.00 H new ATOM 0 HB2 ALA A 74 3.912 -15.506 1.826 1.00 0.00 H new ATOM 0 HB3 ALA A 74 5.413 -15.950 2.672 1.00 0.00 H new ATOM 757 N GLU A 75 4.837 -13.733 5.885 1.00 0.00 N ATOM 758 CA GLU A 75 5.295 -13.640 7.259 1.00 0.00 C ATOM 759 C GLU A 75 5.389 -12.151 7.582 1.00 0.00 C ATOM 760 O GLU A 75 5.443 -11.819 8.784 1.00 0.00 O ATOM 761 CB GLU A 75 6.623 -14.382 7.503 1.00 0.00 C ATOM 762 CG GLU A 75 7.734 -14.160 6.460 1.00 0.00 C ATOM 763 CD GLU A 75 8.312 -12.747 6.460 1.00 0.00 C ATOM 764 OE1 GLU A 75 8.740 -12.307 7.549 1.00 0.00 O ATOM 765 OE2 GLU A 75 8.381 -12.166 5.356 1.00 0.00 O ATOM 766 OXT GLU A 75 5.370 -11.367 6.606 1.00 0.00 O ATOM 0 H GLU A 75 4.602 -12.811 5.518 1.00 0.00 H new ATOM 0 HA GLU A 75 4.591 -14.137 7.927 1.00 0.00 H new ATOM 0 HB2 GLU A 75 7.006 -14.084 8.479 1.00 0.00 H new ATOM 0 HB3 GLU A 75 6.413 -15.450 7.556 1.00 0.00 H new ATOM 0 HG2 GLU A 75 8.539 -14.871 6.645 1.00 0.00 H new ATOM 0 HG3 GLU A 75 7.337 -14.379 5.469 1.00 0.00 H new