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 55 TYR OH : rot 120:sc= 1.29 USER MOD Set 1.2: A 70 HIS : no HE2:sc= 0.889 K(o=2.2,f=-6.3!) USER MOD Set 2.1: A 45 GLN : amide:sc= 0.886 K(o=0.85,f=-6) USER MOD Set 2.2: A 46 HIS : no HD1:sc= -0.0394 K(o=0.85,f=-15!) USER MOD Single : A 48 CYS SG : rot 180:sc= 0 USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 50 ASN : amide:sc= -0.276 K(o=-0.28,f=-4!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 SER OG : rot 43:sc= 0.315 USER MOD Single : A 63 TYR OH : rot 180:sc= 0.0367 USER MOD Single : A 66 GLN : amide:sc= 0.557 K(o=0.56,f=-0.18) USER MOD Single : A 71 SER OG : rot 163:sc= 1.26 USER MOD Single : A 73 GLN : amide:sc= 0.551 K(o=0.55,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 297 N CYS A 44 0.176 -0.405 -2.127 1.00 0.00 N ATOM 298 CA CYS A 44 0.045 -1.560 -1.253 1.00 0.00 C ATOM 299 C CYS A 44 -0.142 -2.837 -2.064 1.00 0.00 C ATOM 300 O CYS A 44 -1.042 -2.905 -2.895 1.00 0.00 O ATOM 301 CB CYS A 44 -1.109 -1.341 -0.279 1.00 0.00 C ATOM 302 SG CYS A 44 -0.722 -0.082 0.950 1.00 0.00 S ATOM 0 HA CYS A 44 0.963 -1.676 -0.677 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -2.000 -1.046 -0.833 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.343 -2.279 0.224 1.00 0.00 H new ATOM 307 N GLN A 45 0.689 -3.850 -1.787 1.00 0.00 N ATOM 308 CA GLN A 45 0.739 -5.121 -2.492 1.00 0.00 C ATOM 309 C GLN A 45 -0.625 -5.696 -2.895 1.00 0.00 C ATOM 310 O GLN A 45 -0.815 -6.007 -4.068 1.00 0.00 O ATOM 311 CB GLN A 45 1.550 -6.129 -1.662 1.00 0.00 C ATOM 312 CG GLN A 45 2.242 -7.141 -2.578 1.00 0.00 C ATOM 313 CD GLN A 45 2.932 -8.229 -1.765 1.00 0.00 C ATOM 314 OE1 GLN A 45 2.384 -9.309 -1.567 1.00 0.00 O ATOM 315 NE2 GLN A 45 4.126 -7.944 -1.257 1.00 0.00 N ATOM 0 H GLN A 45 1.372 -3.796 -1.031 1.00 0.00 H new ATOM 0 HA GLN A 45 1.233 -4.925 -3.444 1.00 0.00 H new ATOM 0 HB2 GLN A 45 2.294 -5.602 -1.064 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.892 -6.649 -0.966 1.00 0.00 H new ATOM 0 HG2 GLN A 45 1.509 -7.592 -3.248 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.974 -6.630 -3.204 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.555 -7.037 -1.440 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.614 -8.632 -0.684 1.00 0.00 H new ATOM 324 N HIS A 46 -1.537 -5.911 -1.934 1.00 0.00 N ATOM 325 CA HIS A 46 -2.846 -6.505 -2.218 1.00 0.00 C ATOM 326 C HIS A 46 -3.956 -5.465 -2.128 1.00 0.00 C ATOM 327 O HIS A 46 -4.544 -5.126 -3.153 1.00 0.00 O ATOM 328 CB HIS A 46 -3.167 -7.684 -1.291 1.00 0.00 C ATOM 329 CG HIS A 46 -2.168 -8.811 -1.248 1.00 0.00 C ATOM 330 ND1 HIS A 46 -2.235 -9.766 -0.233 1.00 0.00 N ATOM 331 CD2 HIS A 46 -1.007 -8.999 -1.951 1.00 0.00 C ATOM 332 CE1 HIS A 46 -1.038 -10.357 -0.256 1.00 0.00 C ATOM 333 NE2 HIS A 46 -0.261 -9.924 -1.256 1.00 0.00 N ATOM 0 H HIS A 46 -1.388 -5.680 -0.952 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.793 -6.885 -3.238 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -3.285 -7.297 -0.279 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -4.131 -8.097 -1.589 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -0.730 -8.514 -2.875 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -0.729 -11.106 0.458 1.00 0.00 H new ATOM 0 HE2 HIS A 46 0.693 -10.220 -1.462 1.00 0.00 H new ATOM 341 N LEU A 47 -4.282 -4.990 -0.917 1.00 0.00 N ATOM 342 CA LEU A 47 -5.417 -4.090 -0.745 1.00 0.00 C ATOM 343 C LEU A 47 -5.193 -2.983 0.287 1.00 0.00 C ATOM 344 O LEU A 47 -4.428 -3.124 1.242 1.00 0.00 O ATOM 345 CB LEU A 47 -6.691 -4.918 -0.495 1.00 0.00 C ATOM 346 CG LEU A 47 -6.597 -5.993 0.608 1.00 0.00 C ATOM 347 CD1 LEU A 47 -6.799 -5.406 2.006 1.00 0.00 C ATOM 348 CD2 LEU A 47 -7.671 -7.061 0.372 1.00 0.00 C ATOM 0 H LEU A 47 -3.780 -5.214 -0.058 1.00 0.00 H new ATOM 0 HA LEU A 47 -5.542 -3.533 -1.674 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -7.500 -4.234 -0.239 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -6.971 -5.407 -1.428 1.00 0.00 H new ATOM 0 HG LEU A 47 -5.597 -6.423 0.557 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -6.724 -6.200 2.749 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -6.033 -4.655 2.199 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -7.784 -4.944 2.068 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -7.606 -7.821 1.151 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -8.657 -6.598 0.399 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -7.515 -7.525 -0.602 1.00 0.00 H new ATOM 360 N CYS A 48 -5.876 -1.858 0.053 1.00 0.00 N ATOM 361 CA CYS A 48 -5.869 -0.668 0.890 1.00 0.00 C ATOM 362 C CYS A 48 -7.213 -0.561 1.599 1.00 0.00 C ATOM 363 O CYS A 48 -8.142 -1.313 1.310 1.00 0.00 O ATOM 364 CB CYS A 48 -5.750 0.608 0.044 1.00 0.00 C ATOM 365 SG CYS A 48 -4.550 0.728 -1.297 1.00 0.00 S ATOM 0 H CYS A 48 -6.475 -1.754 -0.766 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.027 -0.755 1.577 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -6.732 0.796 -0.390 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.543 1.428 0.731 1.00 0.00 H new ATOM 0 HG CYS A 48 -4.644 1.896 -1.860 1.00 0.00 H new ATOM 370 N HIS A 49 -7.315 0.432 2.478 1.00 0.00 N ATOM 371 CA HIS A 49 -8.528 0.850 3.146 1.00 0.00 C ATOM 372 C HIS A 49 -8.396 2.356 3.323 1.00 0.00 C ATOM 373 O HIS A 49 -7.449 2.822 3.955 1.00 0.00 O ATOM 374 CB HIS A 49 -8.673 0.185 4.507 1.00 0.00 C ATOM 375 CG HIS A 49 -8.894 -1.301 4.455 1.00 0.00 C ATOM 376 ND1 HIS A 49 -10.172 -1.840 4.329 1.00 0.00 N ATOM 377 CD2 HIS A 49 -7.982 -2.322 4.513 1.00 0.00 C ATOM 378 CE1 HIS A 49 -9.982 -3.161 4.290 1.00 0.00 C ATOM 379 NE2 HIS A 49 -8.688 -3.502 4.398 1.00 0.00 N ATOM 0 H HIS A 49 -6.507 0.991 2.753 1.00 0.00 H new ATOM 0 HA HIS A 49 -9.407 0.571 2.565 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -7.776 0.386 5.093 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -9.508 0.645 5.035 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -6.913 -2.222 4.627 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -10.783 -3.878 4.183 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -8.303 -4.447 4.396 1.00 0.00 H new ATOM 387 N ASN A 50 -9.311 3.116 2.727 1.00 0.00 N ATOM 388 CA ASN A 50 -9.298 4.571 2.800 1.00 0.00 C ATOM 389 C ASN A 50 -9.891 4.994 4.142 1.00 0.00 C ATOM 390 O ASN A 50 -10.661 4.246 4.743 1.00 0.00 O ATOM 391 CB ASN A 50 -10.141 5.232 1.694 1.00 0.00 C ATOM 392 CG ASN A 50 -10.010 4.649 0.285 1.00 0.00 C ATOM 393 OD1 ASN A 50 -10.018 3.437 0.094 1.00 0.00 O ATOM 394 ND2 ASN A 50 -9.949 5.503 -0.735 1.00 0.00 N ATOM 0 H ASN A 50 -10.083 2.737 2.179 1.00 0.00 H new ATOM 0 HA ASN A 50 -8.263 4.891 2.679 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -11.189 5.178 1.988 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -9.876 6.288 1.651 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -9.908 5.152 -1.692 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -9.943 6.508 -0.559 1.00 0.00 H new ATOM 401 N TYR A 51 -9.575 6.208 4.588 1.00 0.00 N ATOM 402 CA TYR A 51 -10.156 6.812 5.780 1.00 0.00 C ATOM 403 C TYR A 51 -9.810 8.298 5.780 1.00 0.00 C ATOM 404 O TYR A 51 -9.031 8.755 4.942 1.00 0.00 O ATOM 405 CB TYR A 51 -9.722 6.110 7.083 1.00 0.00 C ATOM 406 CG TYR A 51 -8.396 6.546 7.678 1.00 0.00 C ATOM 407 CD1 TYR A 51 -7.217 6.457 6.920 1.00 0.00 C ATOM 408 CD2 TYR A 51 -8.335 7.024 9.002 1.00 0.00 C ATOM 409 CE1 TYR A 51 -5.992 6.885 7.458 1.00 0.00 C ATOM 410 CE2 TYR A 51 -7.108 7.439 9.546 1.00 0.00 C ATOM 411 CZ TYR A 51 -5.943 7.396 8.765 1.00 0.00 C ATOM 412 OH TYR A 51 -4.754 7.793 9.301 1.00 0.00 O ATOM 0 H TYR A 51 -8.895 6.808 4.121 1.00 0.00 H new ATOM 0 HA TYR A 51 -11.238 6.688 5.748 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -10.500 6.267 7.831 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -9.675 5.038 6.893 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -7.252 6.057 5.917 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -9.233 7.071 9.600 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.090 6.821 6.868 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -7.061 7.791 10.566 1.00 0.00 H new ATOM 0 HH TYR A 51 -4.900 8.122 10.213 1.00 0.00 H new ATOM 422 N VAL A 52 -10.393 9.066 6.701 1.00 0.00 N ATOM 423 CA VAL A 52 -10.099 10.473 6.817 1.00 0.00 C ATOM 424 C VAL A 52 -8.592 10.659 6.996 1.00 0.00 C ATOM 425 O VAL A 52 -7.945 9.899 7.713 1.00 0.00 O ATOM 426 CB VAL A 52 -10.934 11.045 7.970 1.00 0.00 C ATOM 427 CG1 VAL A 52 -10.525 10.501 9.347 1.00 0.00 C ATOM 428 CG2 VAL A 52 -10.843 12.565 7.963 1.00 0.00 C ATOM 0 H VAL A 52 -11.075 8.723 7.377 1.00 0.00 H new ATOM 0 HA VAL A 52 -10.371 11.023 5.916 1.00 0.00 H new ATOM 0 HB VAL A 52 -11.963 10.724 7.804 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -11.156 10.947 10.116 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -10.646 9.418 9.361 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -9.482 10.752 9.542 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -11.437 12.969 8.783 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -9.803 12.868 8.085 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -11.224 12.948 7.016 1.00 0.00 H new ATOM 438 N GLY A 53 -8.018 11.633 6.295 1.00 0.00 N ATOM 439 CA GLY A 53 -6.589 11.872 6.344 1.00 0.00 C ATOM 440 C GLY A 53 -5.826 11.004 5.343 1.00 0.00 C ATOM 441 O GLY A 53 -4.708 11.375 4.990 1.00 0.00 O ATOM 0 H GLY A 53 -8.529 12.270 5.684 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -6.390 12.923 6.137 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -6.223 11.671 7.351 1.00 0.00 H new ATOM 445 N GLY A 54 -6.386 9.887 4.851 1.00 0.00 N ATOM 446 CA GLY A 54 -5.678 9.088 3.855 1.00 0.00 C ATOM 447 C GLY A 54 -6.108 7.627 3.761 1.00 0.00 C ATOM 448 O GLY A 54 -7.230 7.327 3.349 1.00 0.00 O ATOM 0 H GLY A 54 -7.302 9.529 5.121 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.814 9.552 2.878 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.612 9.121 4.078 1.00 0.00 H new ATOM 452 N TYR A 55 -5.180 6.716 4.077 1.00 0.00 N ATOM 453 CA TYR A 55 -5.366 5.281 3.942 1.00 0.00 C ATOM 454 C TYR A 55 -4.498 4.493 4.908 1.00 0.00 C ATOM 455 O TYR A 55 -3.571 5.026 5.516 1.00 0.00 O ATOM 456 CB TYR A 55 -5.044 4.811 2.511 1.00 0.00 C ATOM 457 CG TYR A 55 -3.592 4.847 2.030 1.00 0.00 C ATOM 458 CD1 TYR A 55 -2.811 6.019 2.123 1.00 0.00 C ATOM 459 CD2 TYR A 55 -3.078 3.747 1.311 1.00 0.00 C ATOM 460 CE1 TYR A 55 -1.494 6.038 1.636 1.00 0.00 C ATOM 461 CE2 TYR A 55 -1.766 3.774 0.805 1.00 0.00 C ATOM 462 CZ TYR A 55 -0.970 4.916 0.979 1.00 0.00 C ATOM 463 OH TYR A 55 0.323 4.925 0.554 1.00 0.00 O ATOM 0 H TYR A 55 -4.262 6.970 4.441 1.00 0.00 H new ATOM 0 HA TYR A 55 -6.414 5.092 4.173 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -5.398 3.785 2.414 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -5.634 5.418 1.824 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.229 6.908 2.572 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -3.697 2.877 1.148 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.883 6.919 1.768 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -1.371 2.915 0.282 1.00 0.00 H new ATOM 0 HH TYR A 55 0.814 4.194 0.984 1.00 0.00 H new ATOM 473 N PHE A 56 -4.831 3.210 5.005 1.00 0.00 N ATOM 474 CA PHE A 56 -4.094 2.148 5.656 1.00 0.00 C ATOM 475 C PHE A 56 -4.258 0.952 4.713 1.00 0.00 C ATOM 476 O PHE A 56 -4.946 1.074 3.697 1.00 0.00 O ATOM 477 CB PHE A 56 -4.588 1.911 7.087 1.00 0.00 C ATOM 478 CG PHE A 56 -6.026 1.451 7.226 1.00 0.00 C ATOM 479 CD1 PHE A 56 -7.070 2.393 7.205 1.00 0.00 C ATOM 480 CD2 PHE A 56 -6.314 0.093 7.462 1.00 0.00 C ATOM 481 CE1 PHE A 56 -8.394 1.986 7.445 1.00 0.00 C ATOM 482 CE2 PHE A 56 -7.635 -0.310 7.730 1.00 0.00 C ATOM 483 CZ PHE A 56 -8.673 0.639 7.735 1.00 0.00 C ATOM 0 H PHE A 56 -5.698 2.864 4.593 1.00 0.00 H new ATOM 0 HA PHE A 56 -3.038 2.375 5.804 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -3.943 1.167 7.554 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -4.467 2.837 7.650 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -6.854 3.432 7.004 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -5.521 -0.639 7.437 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -9.196 2.708 7.407 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -7.852 -1.348 7.932 1.00 0.00 H new ATOM 0 HZ PHE A 56 -9.684 0.333 7.961 1.00 0.00 H new ATOM 493 N CYS A 57 -3.628 -0.190 4.993 1.00 0.00 N ATOM 494 CA CYS A 57 -3.659 -1.326 4.084 1.00 0.00 C ATOM 495 C CYS A 57 -3.588 -2.639 4.835 1.00 0.00 C ATOM 496 O CYS A 57 -3.393 -2.662 6.050 1.00 0.00 O ATOM 497 CB CYS A 57 -2.480 -1.234 3.107 1.00 0.00 C ATOM 498 SG CYS A 57 -2.491 0.171 1.976 1.00 0.00 S ATOM 0 H CYS A 57 -3.090 -0.348 5.845 1.00 0.00 H new ATOM 0 HA CYS A 57 -4.602 -1.296 3.539 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -1.557 -1.201 3.686 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -2.453 -2.149 2.516 1.00 0.00 H new ATOM 503 N SER A 58 -3.759 -3.732 4.092 1.00 0.00 N ATOM 504 CA SER A 58 -3.663 -5.089 4.590 1.00 0.00 C ATOM 505 C SER A 58 -3.419 -6.002 3.395 1.00 0.00 C ATOM 506 O SER A 58 -3.237 -5.538 2.268 1.00 0.00 O ATOM 507 CB SER A 58 -4.908 -5.480 5.398 1.00 0.00 C ATOM 508 OG SER A 58 -4.773 -6.776 5.955 1.00 0.00 O ATOM 0 H SER A 58 -3.975 -3.688 3.096 1.00 0.00 H new ATOM 0 HA SER A 58 -2.831 -5.185 5.288 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.070 -4.754 6.195 1.00 0.00 H new ATOM 0 HB3 SER A 58 -5.787 -5.448 4.754 1.00 0.00 H new ATOM 0 HG SER A 58 -3.870 -6.882 6.322 1.00 0.00 H new ATOM 514 N CYS A 59 -3.430 -7.301 3.661 1.00 0.00 N ATOM 515 CA CYS A 59 -3.162 -8.331 2.676 1.00 0.00 C ATOM 516 C CYS A 59 -3.973 -9.578 2.974 1.00 0.00 C ATOM 517 O CYS A 59 -4.641 -9.674 4.002 1.00 0.00 O ATOM 518 CB CYS A 59 -1.659 -8.641 2.641 1.00 0.00 C ATOM 519 SG CYS A 59 -0.763 -7.556 1.503 1.00 0.00 S ATOM 0 H CYS A 59 -3.630 -7.673 4.590 1.00 0.00 H new ATOM 0 HA CYS A 59 -3.462 -7.969 1.692 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -1.245 -8.535 3.644 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.511 -9.679 2.343 1.00 0.00 H new ATOM 524 N ARG A 60 -3.920 -10.524 2.038 1.00 0.00 N ATOM 525 CA ARG A 60 -4.548 -11.827 2.182 1.00 0.00 C ATOM 526 C ARG A 60 -3.978 -12.513 3.433 1.00 0.00 C ATOM 527 O ARG A 60 -2.853 -12.205 3.828 1.00 0.00 O ATOM 528 CB ARG A 60 -4.246 -12.652 0.924 1.00 0.00 C ATOM 529 CG ARG A 60 -5.003 -12.104 -0.294 1.00 0.00 C ATOM 530 CD ARG A 60 -4.538 -12.812 -1.569 1.00 0.00 C ATOM 531 NE ARG A 60 -3.171 -12.401 -1.923 1.00 0.00 N ATOM 532 CZ ARG A 60 -2.259 -13.151 -2.558 1.00 0.00 C ATOM 533 NH1 ARG A 60 -2.530 -14.409 -2.925 1.00 0.00 N ATOM 534 NH2 ARG A 60 -1.061 -12.629 -2.828 1.00 0.00 N ATOM 0 H ARG A 60 -3.433 -10.401 1.150 1.00 0.00 H new ATOM 0 HA ARG A 60 -5.628 -11.732 2.295 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -3.174 -12.639 0.726 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -4.526 -13.692 1.092 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -6.075 -12.248 -0.160 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -4.834 -11.031 -0.383 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -4.572 -13.892 -1.424 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -5.217 -12.578 -2.389 1.00 0.00 H new ATOM 0 HE ARG A 60 -2.890 -11.456 -1.661 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -3.444 -14.814 -2.722 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -1.822 -14.963 -3.407 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -0.848 -11.670 -2.552 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -0.358 -13.189 -3.311 1.00 0.00 H new ATOM 548 N PRO A 61 -4.717 -13.433 4.075 1.00 0.00 N ATOM 549 CA PRO A 61 -4.222 -14.125 5.253 1.00 0.00 C ATOM 550 C PRO A 61 -2.894 -14.826 4.970 1.00 0.00 C ATOM 551 O PRO A 61 -2.539 -15.093 3.822 1.00 0.00 O ATOM 552 CB PRO A 61 -5.318 -15.104 5.678 1.00 0.00 C ATOM 553 CG PRO A 61 -6.203 -15.236 4.436 1.00 0.00 C ATOM 554 CD PRO A 61 -6.052 -13.888 3.732 1.00 0.00 C ATOM 0 HA PRO A 61 -4.010 -13.425 6.061 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.900 -16.066 5.974 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -5.882 -14.726 6.531 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -5.877 -16.058 3.799 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -7.241 -15.433 4.704 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -6.169 -13.991 2.653 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.809 -13.180 4.069 1.00 0.00 H new ATOM 562 N GLY A 62 -2.136 -15.099 6.031 1.00 0.00 N ATOM 563 CA GLY A 62 -0.809 -15.693 5.922 1.00 0.00 C ATOM 564 C GLY A 62 0.228 -14.606 5.638 1.00 0.00 C ATOM 565 O GLY A 62 1.219 -14.490 6.356 1.00 0.00 O ATOM 0 H GLY A 62 -2.427 -14.913 6.991 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.558 -16.214 6.846 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -0.798 -16.435 5.124 1.00 0.00 H new ATOM 569 N TYR A 63 -0.017 -13.770 4.623 1.00 0.00 N ATOM 570 CA TYR A 63 0.891 -12.692 4.268 1.00 0.00 C ATOM 571 C TYR A 63 1.030 -11.692 5.425 1.00 0.00 C ATOM 572 O TYR A 63 0.109 -11.538 6.227 1.00 0.00 O ATOM 573 CB TYR A 63 0.436 -12.001 2.978 1.00 0.00 C ATOM 574 CG TYR A 63 0.678 -12.789 1.702 1.00 0.00 C ATOM 575 CD1 TYR A 63 -0.164 -13.866 1.366 1.00 0.00 C ATOM 576 CD2 TYR A 63 1.608 -12.317 0.753 1.00 0.00 C ATOM 577 CE1 TYR A 63 -0.052 -14.489 0.112 1.00 0.00 C ATOM 578 CE2 TYR A 63 1.687 -12.911 -0.517 1.00 0.00 C ATOM 579 CZ TYR A 63 0.875 -14.012 -0.829 1.00 0.00 C ATOM 580 OH TYR A 63 0.926 -14.560 -2.077 1.00 0.00 O ATOM 0 H TYR A 63 -0.847 -13.827 4.032 1.00 0.00 H new ATOM 0 HA TYR A 63 1.877 -13.119 4.083 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -0.630 -11.786 3.057 1.00 0.00 H new ATOM 0 HB3 TYR A 63 0.950 -11.043 2.897 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -0.900 -14.215 2.076 1.00 0.00 H new ATOM 0 HD2 TYR A 63 2.262 -11.495 1.004 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -0.679 -15.335 -0.129 1.00 0.00 H new ATOM 0 HE2 TYR A 63 2.373 -12.520 -1.254 1.00 0.00 H new ATOM 0 HH TYR A 63 1.622 -14.113 -2.602 1.00 0.00 H new ATOM 590 N GLU A 64 2.175 -10.999 5.500 1.00 0.00 N ATOM 591 CA GLU A 64 2.485 -10.074 6.593 1.00 0.00 C ATOM 592 C GLU A 64 2.977 -8.724 6.065 1.00 0.00 C ATOM 593 O GLU A 64 4.122 -8.620 5.625 1.00 0.00 O ATOM 594 CB GLU A 64 3.533 -10.695 7.528 1.00 0.00 C ATOM 595 CG GLU A 64 3.110 -12.070 8.061 1.00 0.00 C ATOM 596 CD GLU A 64 4.075 -12.569 9.132 1.00 0.00 C ATOM 597 OE1 GLU A 64 5.296 -12.508 8.870 1.00 0.00 O ATOM 598 OE2 GLU A 64 3.578 -12.989 10.199 1.00 0.00 O ATOM 0 H GLU A 64 2.914 -11.066 4.800 1.00 0.00 H new ATOM 0 HA GLU A 64 1.566 -9.896 7.152 1.00 0.00 H new ATOM 0 HB2 GLU A 64 4.478 -10.792 6.994 1.00 0.00 H new ATOM 0 HB3 GLU A 64 3.709 -10.023 8.368 1.00 0.00 H new ATOM 0 HG2 GLU A 64 2.104 -12.008 8.475 1.00 0.00 H new ATOM 0 HG3 GLU A 64 3.073 -12.785 7.240 1.00 0.00 H new ATOM 605 N LEU A 65 2.132 -7.695 6.152 1.00 0.00 N ATOM 606 CA LEU A 65 2.383 -6.329 5.699 1.00 0.00 C ATOM 607 C LEU A 65 3.552 -5.640 6.419 1.00 0.00 C ATOM 608 O LEU A 65 3.535 -5.522 7.641 1.00 0.00 O ATOM 609 CB LEU A 65 1.081 -5.539 5.883 1.00 0.00 C ATOM 610 CG LEU A 65 1.166 -4.102 5.356 1.00 0.00 C ATOM 611 CD1 LEU A 65 1.192 -4.019 3.826 1.00 0.00 C ATOM 612 CD2 LEU A 65 -0.047 -3.330 5.860 1.00 0.00 C ATOM 0 H LEU A 65 1.204 -7.800 6.563 1.00 0.00 H new ATOM 0 HA LEU A 65 2.685 -6.362 4.652 1.00 0.00 H new ATOM 0 HB2 LEU A 65 0.272 -6.060 5.370 1.00 0.00 H new ATOM 0 HB3 LEU A 65 0.824 -5.516 6.942 1.00 0.00 H new ATOM 0 HG LEU A 65 2.103 -3.679 5.719 1.00 0.00 H new ATOM 0 HD11 LEU A 65 1.253 -2.975 3.519 1.00 0.00 H new ATOM 0 HD12 LEU A 65 2.059 -4.560 3.447 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.282 -4.464 3.422 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -0.003 -2.304 5.494 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -0.958 -3.806 5.497 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -0.049 -3.327 6.950 1.00 0.00 H new ATOM 624 N GLN A 66 4.531 -5.140 5.651 1.00 0.00 N ATOM 625 CA GLN A 66 5.693 -4.384 6.108 1.00 0.00 C ATOM 626 C GLN A 66 5.952 -3.184 5.184 1.00 0.00 C ATOM 627 O GLN A 66 5.129 -2.812 4.346 1.00 0.00 O ATOM 628 CB GLN A 66 6.971 -5.243 6.108 1.00 0.00 C ATOM 629 CG GLN A 66 6.825 -6.714 6.494 1.00 0.00 C ATOM 630 CD GLN A 66 6.292 -6.936 7.901 1.00 0.00 C ATOM 631 OE1 GLN A 66 6.659 -6.232 8.837 1.00 0.00 O ATOM 632 NE2 GLN A 66 5.428 -7.932 8.055 1.00 0.00 N ATOM 0 H GLN A 66 4.527 -5.262 4.638 1.00 0.00 H new ATOM 0 HA GLN A 66 5.468 -4.057 7.123 1.00 0.00 H new ATOM 0 HB2 GLN A 66 7.408 -5.198 5.111 1.00 0.00 H new ATOM 0 HB3 GLN A 66 7.686 -4.784 6.791 1.00 0.00 H new ATOM 0 HG2 GLN A 66 6.157 -7.201 5.783 1.00 0.00 H new ATOM 0 HG3 GLN A 66 7.796 -7.200 6.404 1.00 0.00 H new ATOM 0 HE21 GLN A 66 5.149 -8.494 7.251 1.00 0.00 H new ATOM 0 HE22 GLN A 66 5.044 -8.136 8.978 1.00 0.00 H new ATOM 641 N GLU A 67 7.147 -2.608 5.349 1.00 0.00 N ATOM 642 CA GLU A 67 7.729 -1.504 4.608 1.00 0.00 C ATOM 643 C GLU A 67 6.804 -0.317 4.490 1.00 0.00 C ATOM 644 O GLU A 67 6.268 -0.021 3.428 1.00 0.00 O ATOM 645 CB GLU A 67 8.297 -1.946 3.254 1.00 0.00 C ATOM 646 CG GLU A 67 9.332 -3.070 3.409 1.00 0.00 C ATOM 647 CD GLU A 67 10.086 -3.355 2.111 1.00 0.00 C ATOM 648 OE1 GLU A 67 9.460 -3.209 1.038 1.00 0.00 O ATOM 649 OE2 GLU A 67 11.275 -3.724 2.217 1.00 0.00 O ATOM 0 H GLU A 67 7.783 -2.940 6.074 1.00 0.00 H new ATOM 0 HA GLU A 67 8.576 -1.158 5.201 1.00 0.00 H new ATOM 0 HB2 GLU A 67 7.484 -2.286 2.613 1.00 0.00 H new ATOM 0 HB3 GLU A 67 8.759 -1.093 2.758 1.00 0.00 H new ATOM 0 HG2 GLU A 67 10.045 -2.798 4.187 1.00 0.00 H new ATOM 0 HG3 GLU A 67 8.830 -3.979 3.741 1.00 0.00 H new ATOM 656 N ASP A 68 6.634 0.339 5.638 1.00 0.00 N ATOM 657 CA ASP A 68 5.806 1.530 5.784 1.00 0.00 C ATOM 658 C ASP A 68 4.369 1.210 5.385 1.00 0.00 C ATOM 659 O ASP A 68 3.612 2.104 5.017 1.00 0.00 O ATOM 660 CB ASP A 68 6.377 2.711 4.982 1.00 0.00 C ATOM 661 CG ASP A 68 7.805 3.043 5.396 1.00 0.00 C ATOM 662 OD1 ASP A 68 7.948 3.780 6.396 1.00 0.00 O ATOM 663 OD2 ASP A 68 8.729 2.543 4.718 1.00 0.00 O ATOM 0 H ASP A 68 7.079 0.049 6.509 1.00 0.00 H new ATOM 0 HA ASP A 68 5.809 1.836 6.830 1.00 0.00 H new ATOM 0 HB2 ASP A 68 6.354 2.472 3.919 1.00 0.00 H new ATOM 0 HB3 ASP A 68 5.745 3.587 5.126 1.00 0.00 H new ATOM 668 N ARG A 69 4.013 -0.074 5.510 1.00 0.00 N ATOM 669 CA ARG A 69 2.713 -0.627 5.194 1.00 0.00 C ATOM 670 C ARG A 69 2.417 -0.565 3.708 1.00 0.00 C ATOM 671 O ARG A 69 1.445 0.056 3.284 1.00 0.00 O ATOM 672 CB ARG A 69 1.592 0.009 6.013 1.00 0.00 C ATOM 673 CG ARG A 69 1.706 -0.433 7.468 1.00 0.00 C ATOM 674 CD ARG A 69 0.537 0.078 8.318 1.00 0.00 C ATOM 675 NE ARG A 69 -0.728 -0.591 7.975 1.00 0.00 N ATOM 676 CZ ARG A 69 -1.851 -0.493 8.700 1.00 0.00 C ATOM 677 NH1 ARG A 69 -1.916 0.359 9.729 1.00 0.00 N ATOM 678 NH2 ARG A 69 -2.910 -1.250 8.400 1.00 0.00 N ATOM 0 H ARG A 69 4.664 -0.781 5.852 1.00 0.00 H new ATOM 0 HA ARG A 69 2.752 -1.679 5.476 1.00 0.00 H new ATOM 0 HB2 ARG A 69 1.651 1.095 5.947 1.00 0.00 H new ATOM 0 HB3 ARG A 69 0.623 -0.283 5.609 1.00 0.00 H new ATOM 0 HG2 ARG A 69 1.739 -1.522 7.514 1.00 0.00 H new ATOM 0 HG3 ARG A 69 2.644 -0.067 7.885 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.758 -0.084 9.373 1.00 0.00 H new ATOM 0 HD3 ARG A 69 0.428 1.153 8.176 1.00 0.00 H new ATOM 0 HE ARG A 69 -0.752 -1.165 7.132 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -1.109 0.937 9.964 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -2.772 0.431 10.278 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -2.865 -1.904 7.618 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -3.764 -1.174 8.953 1.00 0.00 H new ATOM 692 N HIS A 70 3.231 -1.281 2.939 1.00 0.00 N ATOM 693 CA HIS A 70 3.033 -1.426 1.510 1.00 0.00 C ATOM 694 C HIS A 70 3.433 -2.813 1.014 1.00 0.00 C ATOM 695 O HIS A 70 2.775 -3.360 0.127 1.00 0.00 O ATOM 696 CB HIS A 70 3.822 -0.360 0.738 1.00 0.00 C ATOM 697 CG HIS A 70 3.373 1.049 1.011 1.00 0.00 C ATOM 698 ND1 HIS A 70 4.095 1.896 1.850 1.00 0.00 N ATOM 699 CD2 HIS A 70 2.271 1.714 0.550 1.00 0.00 C ATOM 700 CE1 HIS A 70 3.376 3.020 1.900 1.00 0.00 C ATOM 701 NE2 HIS A 70 2.280 2.966 1.128 1.00 0.00 N ATOM 0 H HIS A 70 4.048 -1.777 3.295 1.00 0.00 H new ATOM 0 HA HIS A 70 1.967 -1.293 1.326 1.00 0.00 H new ATOM 0 HB2 HIS A 70 4.878 -0.450 0.992 1.00 0.00 H new ATOM 0 HB3 HIS A 70 3.733 -0.559 -0.330 1.00 0.00 H new ATOM 0 HD1 HIS A 70 4.978 1.700 2.322 1.00 0.00 H new ATOM 0 HD2 HIS A 70 1.532 1.331 -0.138 1.00 0.00 H new ATOM 0 HE1 HIS A 70 3.647 3.879 2.497 1.00 0.00 H new ATOM 709 N SER A 71 4.488 -3.388 1.596 1.00 0.00 N ATOM 710 CA SER A 71 5.079 -4.637 1.110 1.00 0.00 C ATOM 711 C SER A 71 4.763 -5.815 2.022 1.00 0.00 C ATOM 712 O SER A 71 5.275 -5.881 3.136 1.00 0.00 O ATOM 713 CB SER A 71 6.594 -4.470 0.987 1.00 0.00 C ATOM 714 OG SER A 71 6.892 -3.325 0.213 1.00 0.00 O ATOM 0 H SER A 71 4.956 -3.002 2.416 1.00 0.00 H new ATOM 0 HA SER A 71 4.643 -4.853 0.135 1.00 0.00 H new ATOM 0 HB2 SER A 71 7.040 -4.376 1.977 1.00 0.00 H new ATOM 0 HB3 SER A 71 7.030 -5.356 0.524 1.00 0.00 H new ATOM 0 HG SER A 71 7.823 -3.061 0.365 1.00 0.00 H new ATOM 720 N CYS A 72 3.956 -6.766 1.553 1.00 0.00 N ATOM 721 CA CYS A 72 3.575 -7.933 2.334 1.00 0.00 C ATOM 722 C CYS A 72 4.508 -9.109 2.099 1.00 0.00 C ATOM 723 O CYS A 72 4.708 -9.518 0.955 1.00 0.00 O ATOM 724 CB CYS A 72 2.133 -8.326 2.043 1.00 0.00 C ATOM 725 SG CYS A 72 0.958 -7.047 2.503 1.00 0.00 S ATOM 0 H CYS A 72 3.549 -6.745 0.618 1.00 0.00 H new ATOM 0 HA CYS A 72 3.660 -7.659 3.386 1.00 0.00 H new ATOM 0 HB2 CYS A 72 2.028 -8.545 0.980 1.00 0.00 H new ATOM 0 HB3 CYS A 72 1.895 -9.243 2.582 1.00 0.00 H new ATOM 730 N GLN A 73 5.088 -9.655 3.172 1.00 0.00 N ATOM 731 CA GLN A 73 5.823 -10.905 3.061 1.00 0.00 C ATOM 732 C GLN A 73 4.781 -11.994 2.822 1.00 0.00 C ATOM 733 O GLN A 73 3.613 -11.803 3.161 1.00 0.00 O ATOM 734 CB GLN A 73 6.557 -11.265 4.355 1.00 0.00 C ATOM 735 CG GLN A 73 7.523 -10.198 4.876 1.00 0.00 C ATOM 736 CD GLN A 73 8.010 -10.497 6.295 1.00 0.00 C ATOM 737 OE1 GLN A 73 8.370 -9.581 7.025 1.00 0.00 O ATOM 738 NE2 GLN A 73 8.021 -11.758 6.722 1.00 0.00 N ATOM 0 H GLN A 73 5.061 -9.255 4.110 1.00 0.00 H new ATOM 0 HA GLN A 73 6.561 -10.812 2.264 1.00 0.00 H new ATOM 0 HB2 GLN A 73 5.817 -11.471 5.128 1.00 0.00 H new ATOM 0 HB3 GLN A 73 7.114 -12.188 4.193 1.00 0.00 H new ATOM 0 HG2 GLN A 73 8.381 -10.130 4.207 1.00 0.00 H new ATOM 0 HG3 GLN A 73 7.030 -9.226 4.861 1.00 0.00 H new ATOM 0 HE21 GLN A 73 7.718 -12.509 6.102 1.00 0.00 H new ATOM 0 HE22 GLN A 73 8.332 -11.973 7.669 1.00 0.00 H new ATOM 747 N ALA A 74 5.216 -13.137 2.300 1.00 0.00 N ATOM 748 CA ALA A 74 4.378 -14.299 2.058 1.00 0.00 C ATOM 749 C ALA A 74 4.794 -15.367 3.061 1.00 0.00 C ATOM 750 O ALA A 74 5.970 -15.724 3.100 1.00 0.00 O ATOM 751 CB ALA A 74 4.576 -14.785 0.619 1.00 0.00 C ATOM 0 H ALA A 74 6.188 -13.281 2.027 1.00 0.00 H new ATOM 0 HA ALA A 74 3.321 -14.063 2.181 1.00 0.00 H new ATOM 0 HB1 ALA A 74 3.947 -15.657 0.439 1.00 0.00 H new ATOM 0 HB2 ALA A 74 4.301 -13.990 -0.075 1.00 0.00 H new ATOM 0 HB3 ALA A 74 5.621 -15.055 0.467 1.00 0.00 H new ATOM 757 N GLU A 75 3.858 -15.830 3.889 1.00 0.00 N ATOM 758 CA GLU A 75 4.051 -16.878 4.870 1.00 0.00 C ATOM 759 C GLU A 75 2.799 -17.749 4.765 1.00 0.00 C ATOM 760 O GLU A 75 2.881 -18.937 5.141 1.00 0.00 O ATOM 761 CB GLU A 75 4.167 -16.300 6.289 1.00 0.00 C ATOM 762 CG GLU A 75 5.043 -15.043 6.432 1.00 0.00 C ATOM 763 CD GLU A 75 6.511 -15.243 6.068 1.00 0.00 C ATOM 764 OE1 GLU A 75 6.999 -16.384 6.217 1.00 0.00 O ATOM 765 OE2 GLU A 75 7.135 -14.225 5.690 1.00 0.00 O ATOM 766 OXT GLU A 75 1.774 -17.182 4.312 1.00 0.00 O ATOM 0 H GLU A 75 2.906 -15.464 3.888 1.00 0.00 H new ATOM 0 HA GLU A 75 4.970 -17.434 4.684 1.00 0.00 H new ATOM 0 HB2 GLU A 75 3.165 -16.064 6.648 1.00 0.00 H new ATOM 0 HB3 GLU A 75 4.566 -17.074 6.944 1.00 0.00 H new ATOM 0 HG2 GLU A 75 4.630 -14.256 5.801 1.00 0.00 H new ATOM 0 HG3 GLU A 75 4.983 -14.690 7.462 1.00 0.00 H new