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 49 HIS : no HE2:sc= 0.867 K(o=2.2,f=-5.7!) USER MOD Set 1.2: A 58 SER OG : rot 130:sc= 1.36 USER MOD Single : A 45 GLN : amide:sc= 0.31 X(o=0.31,f=-0.036) USER MOD Single : A 46 HIS : no HD1:sc= -0.714 K(o=-0.71,f=-7.2!) USER MOD Single : A 48 CYS SG : rot 18:sc= 1.52 USER MOD Single : A 50 ASN : amide:sc= 0.805 K(o=0.8,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 Single : A 66 GLN : amide:sc= 1.2 K(o=1.2,f=-8.3!) USER MOD Single : A 70 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 71 SER OG : rot 71:sc= 0.985 USER MOD Single : A 73 GLN : amide:sc= 0.198 X(o=0.2,f=-0.078) USER MOD ----------------------------------------------------------------- ATOM 297 N CYS A 44 0.708 -0.559 -2.464 1.00 0.00 N ATOM 298 CA CYS A 44 -0.164 -1.507 -1.796 1.00 0.00 C ATOM 299 C CYS A 44 -0.326 -2.777 -2.614 1.00 0.00 C ATOM 300 O CYS A 44 -1.199 -2.886 -3.472 1.00 0.00 O ATOM 301 CB CYS A 44 -1.505 -0.924 -1.368 1.00 0.00 C ATOM 302 SG CYS A 44 -2.124 -1.798 0.079 1.00 0.00 S ATOM 0 HA CYS A 44 0.337 -1.767 -0.864 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.394 0.137 -1.142 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.222 -1.003 -2.185 1.00 0.00 H new ATOM 307 N GLN A 45 0.544 -3.740 -2.324 1.00 0.00 N ATOM 308 CA GLN A 45 0.627 -5.023 -2.987 1.00 0.00 C ATOM 309 C GLN A 45 -0.678 -5.821 -2.925 1.00 0.00 C ATOM 310 O GLN A 45 -0.995 -6.537 -3.874 1.00 0.00 O ATOM 311 CB GLN A 45 1.789 -5.791 -2.347 1.00 0.00 C ATOM 312 CG GLN A 45 3.056 -5.783 -3.190 1.00 0.00 C ATOM 313 CD GLN A 45 3.493 -4.400 -3.599 1.00 0.00 C ATOM 314 OE1 GLN A 45 3.767 -4.139 -4.765 1.00 0.00 O ATOM 315 NE2 GLN A 45 3.491 -3.481 -2.658 1.00 0.00 N ATOM 0 H GLN A 45 1.239 -3.635 -1.585 1.00 0.00 H new ATOM 0 HA GLN A 45 0.803 -4.866 -4.051 1.00 0.00 H new ATOM 0 HB2 GLN A 45 2.008 -5.357 -1.371 1.00 0.00 H new ATOM 0 HB3 GLN A 45 1.482 -6.823 -2.175 1.00 0.00 H new ATOM 0 HG2 GLN A 45 3.860 -6.259 -2.629 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.892 -6.384 -4.085 1.00 0.00 H new ATOM 0 HE21 GLN A 45 3.258 -3.735 -1.698 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.723 -2.515 -2.888 1.00 0.00 H new ATOM 324 N HIS A 46 -1.396 -5.762 -1.797 1.00 0.00 N ATOM 325 CA HIS A 46 -2.612 -6.543 -1.606 1.00 0.00 C ATOM 326 C HIS A 46 -3.864 -5.670 -1.594 1.00 0.00 C ATOM 327 O HIS A 46 -4.481 -5.527 -2.647 1.00 0.00 O ATOM 328 CB HIS A 46 -2.494 -7.404 -0.358 1.00 0.00 C ATOM 329 CG HIS A 46 -1.600 -8.613 -0.479 1.00 0.00 C ATOM 330 ND1 HIS A 46 -1.860 -9.730 0.304 1.00 0.00 N ATOM 331 CD2 HIS A 46 -0.491 -8.869 -1.248 1.00 0.00 C ATOM 332 CE1 HIS A 46 -0.898 -10.598 0.004 1.00 0.00 C ATOM 333 NE2 HIS A 46 -0.035 -10.126 -0.906 1.00 0.00 N ATOM 0 H HIS A 46 -1.149 -5.175 -1.000 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.724 -7.208 -2.462 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.124 -6.782 0.457 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -3.492 -7.740 -0.075 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -0.056 -8.209 -1.984 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -0.821 -11.580 0.447 1.00 0.00 H new ATOM 0 HE2 HIS A 46 0.791 -10.600 -1.272 1.00 0.00 H new ATOM 341 N LEU A 47 -4.282 -5.132 -0.438 1.00 0.00 N ATOM 342 CA LEU A 47 -5.483 -4.297 -0.400 1.00 0.00 C ATOM 343 C LEU A 47 -5.391 -3.162 0.621 1.00 0.00 C ATOM 344 O LEU A 47 -4.544 -3.180 1.516 1.00 0.00 O ATOM 345 CB LEU A 47 -6.770 -5.146 -0.303 1.00 0.00 C ATOM 346 CG LEU A 47 -7.027 -6.021 0.940 1.00 0.00 C ATOM 347 CD1 LEU A 47 -6.019 -7.159 1.120 1.00 0.00 C ATOM 348 CD2 LEU A 47 -7.151 -5.205 2.227 1.00 0.00 C ATOM 0 H LEU A 47 -3.816 -5.258 0.461 1.00 0.00 H new ATOM 0 HA LEU A 47 -5.548 -3.782 -1.359 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -7.615 -4.465 -0.400 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -6.790 -5.804 -1.172 1.00 0.00 H new ATOM 0 HG LEU A 47 -7.993 -6.486 0.741 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -6.268 -7.728 2.016 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -6.054 -7.817 0.251 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -5.016 -6.744 1.221 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -7.331 -5.876 3.067 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -6.228 -4.651 2.397 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -7.982 -4.506 2.136 1.00 0.00 H new ATOM 360 N CYS A 48 -6.268 -2.165 0.446 1.00 0.00 N ATOM 361 CA CYS A 48 -6.336 -0.927 1.214 1.00 0.00 C ATOM 362 C CYS A 48 -7.721 -0.721 1.811 1.00 0.00 C ATOM 363 O CYS A 48 -8.687 -1.347 1.382 1.00 0.00 O ATOM 364 CB CYS A 48 -6.049 0.263 0.287 1.00 0.00 C ATOM 365 SG CYS A 48 -4.333 0.769 0.097 1.00 0.00 S ATOM 0 H CYS A 48 -6.986 -2.209 -0.277 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.601 -0.994 2.016 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -6.441 0.022 -0.701 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -6.614 1.120 0.654 1.00 0.00 H new ATOM 0 HG CYS A 48 -3.551 -0.189 0.497 1.00 0.00 H new ATOM 370 N HIS A 49 -7.800 0.202 2.771 1.00 0.00 N ATOM 371 CA HIS A 49 -9.018 0.669 3.412 1.00 0.00 C ATOM 372 C HIS A 49 -8.899 2.189 3.483 1.00 0.00 C ATOM 373 O HIS A 49 -7.861 2.657 3.952 1.00 0.00 O ATOM 374 CB HIS A 49 -9.118 0.158 4.850 1.00 0.00 C ATOM 375 CG HIS A 49 -8.794 -1.291 5.077 1.00 0.00 C ATOM 376 ND1 HIS A 49 -9.773 -2.208 5.456 1.00 0.00 N ATOM 377 CD2 HIS A 49 -7.567 -1.898 5.131 1.00 0.00 C ATOM 378 CE1 HIS A 49 -9.098 -3.320 5.753 1.00 0.00 C ATOM 379 NE2 HIS A 49 -7.772 -3.169 5.618 1.00 0.00 N ATOM 0 H HIS A 49 -6.968 0.665 3.138 1.00 0.00 H new ATOM 0 HA HIS A 49 -9.887 0.321 2.854 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -8.451 0.757 5.471 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -10.132 0.339 5.205 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -10.782 -2.061 5.497 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -6.621 -1.463 4.846 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -9.568 -4.240 6.067 1.00 0.00 H new ATOM 387 N ASN A 50 -9.882 2.970 3.012 1.00 0.00 N ATOM 388 CA ASN A 50 -9.785 4.424 3.184 1.00 0.00 C ATOM 389 C ASN A 50 -10.021 4.783 4.647 1.00 0.00 C ATOM 390 O ASN A 50 -10.589 4.005 5.411 1.00 0.00 O ATOM 391 CB ASN A 50 -10.724 5.275 2.313 1.00 0.00 C ATOM 392 CG ASN A 50 -10.401 5.364 0.829 1.00 0.00 C ATOM 393 OD1 ASN A 50 -11.209 5.026 -0.027 1.00 0.00 O ATOM 394 ND2 ASN A 50 -9.230 5.889 0.498 1.00 0.00 N ATOM 0 H ASN A 50 -10.717 2.638 2.530 1.00 0.00 H new ATOM 0 HA ASN A 50 -8.777 4.669 2.850 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -11.734 4.878 2.416 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -10.737 6.287 2.718 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -8.988 6.018 -0.485 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -8.570 6.164 1.226 1.00 0.00 H new ATOM 401 N TYR A 51 -9.596 5.992 5.007 1.00 0.00 N ATOM 402 CA TYR A 51 -9.727 6.589 6.331 1.00 0.00 C ATOM 403 C TYR A 51 -9.235 8.035 6.270 1.00 0.00 C ATOM 404 O TYR A 51 -8.757 8.486 5.227 1.00 0.00 O ATOM 405 CB TYR A 51 -8.972 5.789 7.417 1.00 0.00 C ATOM 406 CG TYR A 51 -7.464 5.978 7.529 1.00 0.00 C ATOM 407 CD1 TYR A 51 -6.677 6.296 6.406 1.00 0.00 C ATOM 408 CD2 TYR A 51 -6.839 5.826 8.781 1.00 0.00 C ATOM 409 CE1 TYR A 51 -5.296 6.510 6.534 1.00 0.00 C ATOM 410 CE2 TYR A 51 -5.453 6.022 8.908 1.00 0.00 C ATOM 411 CZ TYR A 51 -4.685 6.382 7.790 1.00 0.00 C ATOM 412 OH TYR A 51 -3.340 6.557 7.919 1.00 0.00 O ATOM 0 H TYR A 51 -9.127 6.613 4.347 1.00 0.00 H new ATOM 0 HA TYR A 51 -10.778 6.567 6.618 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -9.412 6.040 8.382 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -9.163 4.730 7.245 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -7.142 6.376 5.434 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -7.426 5.558 9.647 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -4.706 6.772 5.668 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -4.977 5.895 9.869 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.082 6.433 8.856 1.00 0.00 H new ATOM 422 N VAL A 52 -9.323 8.760 7.385 1.00 0.00 N ATOM 423 CA VAL A 52 -8.806 10.103 7.480 1.00 0.00 C ATOM 424 C VAL A 52 -7.320 10.087 7.114 1.00 0.00 C ATOM 425 O VAL A 52 -6.582 9.203 7.541 1.00 0.00 O ATOM 426 CB VAL A 52 -9.083 10.621 8.897 1.00 0.00 C ATOM 427 CG1 VAL A 52 -8.284 9.880 9.979 1.00 0.00 C ATOM 428 CG2 VAL A 52 -8.791 12.113 8.963 1.00 0.00 C ATOM 0 H VAL A 52 -9.758 8.422 8.243 1.00 0.00 H new ATOM 0 HA VAL A 52 -9.293 10.784 6.782 1.00 0.00 H new ATOM 0 HB VAL A 52 -10.136 10.432 9.104 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -8.526 10.294 10.958 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -8.541 8.821 9.960 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -7.217 9.998 9.788 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -8.989 12.478 9.971 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -7.745 12.291 8.711 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -9.429 12.640 8.254 1.00 0.00 H new ATOM 438 N GLY A 53 -6.889 11.033 6.279 1.00 0.00 N ATOM 439 CA GLY A 53 -5.518 11.079 5.798 1.00 0.00 C ATOM 440 C GLY A 53 -5.380 10.359 4.457 1.00 0.00 C ATOM 441 O GLY A 53 -4.466 10.678 3.701 1.00 0.00 O ATOM 0 H GLY A 53 -7.481 11.783 5.922 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -5.202 12.117 5.691 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -4.857 10.618 6.531 1.00 0.00 H new ATOM 445 N GLY A 54 -6.270 9.408 4.139 1.00 0.00 N ATOM 446 CA GLY A 54 -6.239 8.721 2.854 1.00 0.00 C ATOM 447 C GLY A 54 -6.709 7.280 2.948 1.00 0.00 C ATOM 448 O GLY A 54 -7.893 6.978 2.781 1.00 0.00 O ATOM 0 H GLY A 54 -7.019 9.102 4.760 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.868 9.258 2.144 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.223 8.742 2.460 1.00 0.00 H new ATOM 452 N TYR A 55 -5.758 6.379 3.178 1.00 0.00 N ATOM 453 CA TYR A 55 -5.995 4.949 3.293 1.00 0.00 C ATOM 454 C TYR A 55 -4.821 4.263 3.977 1.00 0.00 C ATOM 455 O TYR A 55 -3.707 4.792 3.984 1.00 0.00 O ATOM 456 CB TYR A 55 -6.220 4.324 1.905 1.00 0.00 C ATOM 457 CG TYR A 55 -5.259 4.837 0.864 1.00 0.00 C ATOM 458 CD1 TYR A 55 -3.952 4.331 0.809 1.00 0.00 C ATOM 459 CD2 TYR A 55 -5.638 5.897 0.025 1.00 0.00 C ATOM 460 CE1 TYR A 55 -3.005 4.926 -0.037 1.00 0.00 C ATOM 461 CE2 TYR A 55 -4.688 6.507 -0.803 1.00 0.00 C ATOM 462 CZ TYR A 55 -3.365 6.031 -0.830 1.00 0.00 C ATOM 463 OH TYR A 55 -2.453 6.583 -1.682 1.00 0.00 O ATOM 0 H TYR A 55 -4.777 6.633 3.292 1.00 0.00 H new ATOM 0 HA TYR A 55 -6.891 4.805 3.897 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -6.121 3.241 1.980 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -7.240 4.529 1.582 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.675 3.483 1.418 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -6.662 6.242 0.018 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -1.999 4.536 -0.080 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -4.972 7.345 -1.422 1.00 0.00 H new ATOM 0 HH TYR A 55 -2.863 7.337 -2.156 1.00 0.00 H new ATOM 473 N PHE A 56 -5.082 3.078 4.528 1.00 0.00 N ATOM 474 CA PHE A 56 -4.095 2.202 5.138 1.00 0.00 C ATOM 475 C PHE A 56 -4.209 0.837 4.463 1.00 0.00 C ATOM 476 O PHE A 56 -5.282 0.493 3.968 1.00 0.00 O ATOM 477 CB PHE A 56 -4.286 2.130 6.657 1.00 0.00 C ATOM 478 CG PHE A 56 -5.594 1.520 7.126 1.00 0.00 C ATOM 479 CD1 PHE A 56 -6.732 2.331 7.286 1.00 0.00 C ATOM 480 CD2 PHE A 56 -5.653 0.158 7.477 1.00 0.00 C ATOM 481 CE1 PHE A 56 -7.911 1.794 7.833 1.00 0.00 C ATOM 482 CE2 PHE A 56 -6.838 -0.384 8.004 1.00 0.00 C ATOM 483 CZ PHE A 56 -7.964 0.436 8.191 1.00 0.00 C ATOM 0 H PHE A 56 -6.025 2.691 4.560 1.00 0.00 H new ATOM 0 HA PHE A 56 -3.087 2.590 4.989 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -3.464 1.553 7.081 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -4.210 3.139 7.063 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -6.700 3.369 6.988 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -4.786 -0.472 7.341 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -8.775 2.425 7.978 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -6.883 -1.431 8.265 1.00 0.00 H new ATOM 0 HZ PHE A 56 -8.870 0.023 8.610 1.00 0.00 H new ATOM 493 N CYS A 57 -3.106 0.086 4.395 1.00 0.00 N ATOM 494 CA CYS A 57 -3.070 -1.232 3.766 1.00 0.00 C ATOM 495 C CYS A 57 -3.353 -2.349 4.760 1.00 0.00 C ATOM 496 O CYS A 57 -3.393 -2.158 5.975 1.00 0.00 O ATOM 497 CB CYS A 57 -1.706 -1.519 3.119 1.00 0.00 C ATOM 498 SG CYS A 57 -1.311 -0.628 1.604 1.00 0.00 S ATOM 0 H CYS A 57 -2.208 0.380 4.779 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.849 -1.211 3.004 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -0.931 -1.298 3.853 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -1.650 -2.587 2.907 1.00 0.00 H new ATOM 503 N SER A 58 -3.526 -3.541 4.201 1.00 0.00 N ATOM 504 CA SER A 58 -3.645 -4.831 4.857 1.00 0.00 C ATOM 505 C SER A 58 -3.322 -5.863 3.779 1.00 0.00 C ATOM 506 O SER A 58 -3.132 -5.495 2.616 1.00 0.00 O ATOM 507 CB SER A 58 -5.034 -5.053 5.461 1.00 0.00 C ATOM 508 OG SER A 58 -5.321 -4.094 6.461 1.00 0.00 O ATOM 0 H SER A 58 -3.592 -3.634 3.187 1.00 0.00 H new ATOM 0 HA SER A 58 -2.963 -4.906 5.704 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.787 -4.998 4.675 1.00 0.00 H new ATOM 0 HB3 SER A 58 -5.091 -6.054 5.888 1.00 0.00 H new ATOM 0 HG SER A 58 -6.202 -3.700 6.293 1.00 0.00 H new ATOM 514 N CYS A 59 -3.259 -7.141 4.153 1.00 0.00 N ATOM 515 CA CYS A 59 -2.890 -8.206 3.233 1.00 0.00 C ATOM 516 C CYS A 59 -3.880 -9.356 3.289 1.00 0.00 C ATOM 517 O CYS A 59 -4.644 -9.488 4.244 1.00 0.00 O ATOM 518 CB CYS A 59 -1.505 -8.758 3.595 1.00 0.00 C ATOM 519 SG CYS A 59 -0.214 -7.547 3.926 1.00 0.00 S ATOM 0 H CYS A 59 -3.462 -7.462 5.100 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.887 -7.779 2.230 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -1.611 -9.392 4.475 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.170 -9.398 2.779 1.00 0.00 H new ATOM 524 N ARG A 60 -3.846 -10.193 2.254 1.00 0.00 N ATOM 525 CA ARG A 60 -4.580 -11.442 2.205 1.00 0.00 C ATOM 526 C ARG A 60 -3.944 -12.376 3.248 1.00 0.00 C ATOM 527 O ARG A 60 -2.762 -12.207 3.566 1.00 0.00 O ATOM 528 CB ARG A 60 -4.474 -12.025 0.787 1.00 0.00 C ATOM 529 CG ARG A 60 -5.247 -11.158 -0.216 1.00 0.00 C ATOM 530 CD ARG A 60 -5.059 -11.634 -1.663 1.00 0.00 C ATOM 531 NE ARG A 60 -3.818 -11.115 -2.262 1.00 0.00 N ATOM 532 CZ ARG A 60 -3.692 -9.921 -2.865 1.00 0.00 C ATOM 533 NH1 ARG A 60 -4.686 -9.026 -2.817 1.00 0.00 N ATOM 534 NH2 ARG A 60 -2.560 -9.629 -3.516 1.00 0.00 N ATOM 0 H ARG A 60 -3.296 -10.013 1.414 1.00 0.00 H new ATOM 0 HA ARG A 60 -5.638 -11.308 2.430 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -3.427 -12.086 0.491 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -4.868 -13.041 0.776 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -6.308 -11.174 0.035 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -4.915 -10.123 -0.130 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -5.044 -12.724 -1.686 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -5.911 -11.314 -2.263 1.00 0.00 H new ATOM 0 HE ARG A 60 -2.989 -11.708 -2.216 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -5.548 -9.248 -2.320 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -4.581 -8.122 -3.278 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -1.802 -10.310 -3.551 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -2.455 -8.725 -3.977 1.00 0.00 H new ATOM 548 N PRO A 61 -4.686 -13.346 3.809 1.00 0.00 N ATOM 549 CA PRO A 61 -4.130 -14.251 4.800 1.00 0.00 C ATOM 550 C PRO A 61 -2.877 -14.949 4.271 1.00 0.00 C ATOM 551 O PRO A 61 -2.740 -15.182 3.072 1.00 0.00 O ATOM 552 CB PRO A 61 -5.223 -15.264 5.134 1.00 0.00 C ATOM 553 CG PRO A 61 -6.514 -14.553 4.721 1.00 0.00 C ATOM 554 CD PRO A 61 -6.085 -13.654 3.560 1.00 0.00 C ATOM 0 HA PRO A 61 -3.823 -13.704 5.691 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -5.086 -16.196 4.586 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -5.226 -15.515 6.195 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.281 -15.264 4.413 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -6.930 -13.972 5.544 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -6.212 -14.160 2.603 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.687 -12.746 3.523 1.00 0.00 H new ATOM 562 N GLY A 62 -1.971 -15.288 5.184 1.00 0.00 N ATOM 563 CA GLY A 62 -0.695 -15.908 4.857 1.00 0.00 C ATOM 564 C GLY A 62 0.399 -14.882 4.543 1.00 0.00 C ATOM 565 O GLY A 62 1.551 -15.271 4.359 1.00 0.00 O ATOM 0 H GLY A 62 -2.106 -15.137 6.184 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.374 -16.531 5.692 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -0.826 -16.568 3.999 1.00 0.00 H new ATOM 569 N TYR A 63 0.061 -13.587 4.485 1.00 0.00 N ATOM 570 CA TYR A 63 0.995 -12.501 4.254 1.00 0.00 C ATOM 571 C TYR A 63 0.838 -11.471 5.365 1.00 0.00 C ATOM 572 O TYR A 63 -0.230 -11.361 5.964 1.00 0.00 O ATOM 573 CB TYR A 63 0.831 -11.880 2.860 1.00 0.00 C ATOM 574 CG TYR A 63 1.027 -12.851 1.708 1.00 0.00 C ATOM 575 CD1 TYR A 63 0.016 -13.783 1.400 1.00 0.00 C ATOM 576 CD2 TYR A 63 2.099 -12.673 0.814 1.00 0.00 C ATOM 577 CE1 TYR A 63 0.085 -14.540 0.219 1.00 0.00 C ATOM 578 CE2 TYR A 63 2.164 -13.427 -0.370 1.00 0.00 C ATOM 579 CZ TYR A 63 1.168 -14.375 -0.658 1.00 0.00 C ATOM 580 OH TYR A 63 1.214 -15.091 -1.816 1.00 0.00 O ATOM 0 H TYR A 63 -0.900 -13.267 4.602 1.00 0.00 H new ATOM 0 HA TYR A 63 2.011 -12.896 4.277 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -0.166 -11.445 2.786 1.00 0.00 H new ATOM 0 HB3 TYR A 63 1.544 -11.063 2.754 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -0.816 -13.916 2.075 1.00 0.00 H new ATOM 0 HD2 TYR A 63 2.874 -11.955 1.038 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -0.695 -15.249 -0.014 1.00 0.00 H new ATOM 0 HE2 TYR A 63 2.981 -13.277 -1.060 1.00 0.00 H new ATOM 0 HH TYR A 63 2.027 -14.860 -2.311 1.00 0.00 H new ATOM 590 N GLU A 64 1.917 -10.739 5.646 1.00 0.00 N ATOM 591 CA GLU A 64 1.998 -9.731 6.684 1.00 0.00 C ATOM 592 C GLU A 64 2.371 -8.423 5.999 1.00 0.00 C ATOM 593 O GLU A 64 3.049 -8.451 4.974 1.00 0.00 O ATOM 594 CB GLU A 64 3.052 -10.139 7.725 1.00 0.00 C ATOM 595 CG GLU A 64 2.866 -11.576 8.242 1.00 0.00 C ATOM 596 CD GLU A 64 1.471 -11.837 8.804 1.00 0.00 C ATOM 597 OE1 GLU A 64 0.982 -10.959 9.548 1.00 0.00 O ATOM 598 OE2 GLU A 64 0.925 -12.918 8.491 1.00 0.00 O ATOM 0 H GLU A 64 2.791 -10.843 5.130 1.00 0.00 H new ATOM 0 HA GLU A 64 1.051 -9.620 7.213 1.00 0.00 H new ATOM 0 HB2 GLU A 64 4.045 -10.043 7.285 1.00 0.00 H new ATOM 0 HB3 GLU A 64 3.009 -9.448 8.567 1.00 0.00 H new ATOM 0 HG2 GLU A 64 3.060 -12.276 7.429 1.00 0.00 H new ATOM 0 HG3 GLU A 64 3.606 -11.775 9.017 1.00 0.00 H new ATOM 605 N LEU A 65 1.917 -7.300 6.555 1.00 0.00 N ATOM 606 CA LEU A 65 2.133 -5.960 6.029 1.00 0.00 C ATOM 607 C LEU A 65 3.374 -5.385 6.713 1.00 0.00 C ATOM 608 O LEU A 65 3.330 -5.095 7.907 1.00 0.00 O ATOM 609 CB LEU A 65 0.846 -5.165 6.320 1.00 0.00 C ATOM 610 CG LEU A 65 0.703 -3.764 5.705 1.00 0.00 C ATOM 611 CD1 LEU A 65 1.138 -2.693 6.703 1.00 0.00 C ATOM 612 CD2 LEU A 65 1.429 -3.589 4.368 1.00 0.00 C ATOM 0 H LEU A 65 1.369 -7.303 7.415 1.00 0.00 H new ATOM 0 HA LEU A 65 2.318 -5.929 4.955 1.00 0.00 H new ATOM 0 HB2 LEU A 65 0.001 -5.765 5.982 1.00 0.00 H new ATOM 0 HB3 LEU A 65 0.754 -5.065 7.401 1.00 0.00 H new ATOM 0 HG LEU A 65 -0.357 -3.644 5.480 1.00 0.00 H new ATOM 0 HD11 LEU A 65 1.030 -1.708 6.250 1.00 0.00 H new ATOM 0 HD12 LEU A 65 0.515 -2.752 7.595 1.00 0.00 H new ATOM 0 HD13 LEU A 65 2.181 -2.853 6.978 1.00 0.00 H new ATOM 0 HD21 LEU A 65 1.278 -2.573 4.002 1.00 0.00 H new ATOM 0 HD22 LEU A 65 2.495 -3.770 4.506 1.00 0.00 H new ATOM 0 HD23 LEU A 65 1.031 -4.299 3.642 1.00 0.00 H new ATOM 624 N GLN A 66 4.492 -5.264 5.990 1.00 0.00 N ATOM 625 CA GLN A 66 5.745 -4.807 6.588 1.00 0.00 C ATOM 626 C GLN A 66 5.727 -3.297 6.856 1.00 0.00 C ATOM 627 O GLN A 66 4.855 -2.564 6.395 1.00 0.00 O ATOM 628 CB GLN A 66 6.965 -5.228 5.748 1.00 0.00 C ATOM 629 CG GLN A 66 7.213 -6.747 5.737 1.00 0.00 C ATOM 630 CD GLN A 66 6.072 -7.517 5.087 1.00 0.00 C ATOM 631 OE1 GLN A 66 5.507 -7.074 4.092 1.00 0.00 O ATOM 632 NE2 GLN A 66 5.677 -8.652 5.638 1.00 0.00 N ATOM 0 H GLN A 66 4.552 -5.476 4.994 1.00 0.00 H new ATOM 0 HA GLN A 66 5.840 -5.301 7.555 1.00 0.00 H new ATOM 0 HB2 GLN A 66 6.826 -4.884 4.723 1.00 0.00 H new ATOM 0 HB3 GLN A 66 7.852 -4.727 6.135 1.00 0.00 H new ATOM 0 HG2 GLN A 66 8.140 -6.957 5.203 1.00 0.00 H new ATOM 0 HG3 GLN A 66 7.348 -7.098 6.760 1.00 0.00 H new ATOM 0 HE21 GLN A 66 6.154 -9.011 6.465 1.00 0.00 H new ATOM 0 HE22 GLN A 66 4.895 -9.169 5.236 1.00 0.00 H new ATOM 641 N GLU A 67 6.749 -2.836 7.580 1.00 0.00 N ATOM 642 CA GLU A 67 6.923 -1.474 8.081 1.00 0.00 C ATOM 643 C GLU A 67 6.823 -0.371 7.023 1.00 0.00 C ATOM 644 O GLU A 67 6.511 0.771 7.349 1.00 0.00 O ATOM 645 CB GLU A 67 8.253 -1.352 8.844 1.00 0.00 C ATOM 646 CG GLU A 67 8.431 -2.390 9.966 1.00 0.00 C ATOM 647 CD GLU A 67 9.171 -3.644 9.503 1.00 0.00 C ATOM 648 OE1 GLU A 67 8.502 -4.510 8.897 1.00 0.00 O ATOM 649 OE2 GLU A 67 10.396 -3.705 9.746 1.00 0.00 O ATOM 0 H GLU A 67 7.524 -3.442 7.848 1.00 0.00 H new ATOM 0 HA GLU A 67 6.078 -1.309 8.749 1.00 0.00 H new ATOM 0 HB2 GLU A 67 9.076 -1.453 8.136 1.00 0.00 H new ATOM 0 HB3 GLU A 67 8.323 -0.353 9.274 1.00 0.00 H new ATOM 0 HG2 GLU A 67 8.978 -1.935 10.792 1.00 0.00 H new ATOM 0 HG3 GLU A 67 7.451 -2.673 10.351 1.00 0.00 H new ATOM 656 N ASP A 68 7.101 -0.699 5.763 1.00 0.00 N ATOM 657 CA ASP A 68 7.021 0.239 4.648 1.00 0.00 C ATOM 658 C ASP A 68 5.561 0.556 4.308 1.00 0.00 C ATOM 659 O ASP A 68 5.303 1.487 3.556 1.00 0.00 O ATOM 660 CB ASP A 68 7.737 -0.342 3.428 1.00 0.00 C ATOM 661 CG ASP A 68 7.012 -1.586 2.946 1.00 0.00 C ATOM 662 OD1 ASP A 68 7.261 -2.649 3.552 1.00 0.00 O ATOM 663 OD2 ASP A 68 6.173 -1.445 2.030 1.00 0.00 O ATOM 0 H ASP A 68 7.392 -1.636 5.485 1.00 0.00 H new ATOM 0 HA ASP A 68 7.511 1.168 4.939 1.00 0.00 H new ATOM 0 HB2 ASP A 68 7.774 0.400 2.630 1.00 0.00 H new ATOM 0 HB3 ASP A 68 8.768 -0.587 3.683 1.00 0.00 H new ATOM 668 N ARG A 69 4.634 -0.267 4.810 1.00 0.00 N ATOM 669 CA ARG A 69 3.188 -0.153 4.739 1.00 0.00 C ATOM 670 C ARG A 69 2.553 -0.260 3.355 1.00 0.00 C ATOM 671 O ARG A 69 1.379 0.074 3.202 1.00 0.00 O ATOM 672 CB ARG A 69 2.705 1.063 5.529 1.00 0.00 C ATOM 673 CG ARG A 69 2.874 2.425 4.832 1.00 0.00 C ATOM 674 CD ARG A 69 1.608 3.276 4.945 1.00 0.00 C ATOM 675 NE ARG A 69 0.554 2.734 4.077 1.00 0.00 N ATOM 676 CZ ARG A 69 -0.622 3.328 3.847 1.00 0.00 C ATOM 677 NH1 ARG A 69 -0.965 4.442 4.501 1.00 0.00 N ATOM 678 NH2 ARG A 69 -1.473 2.805 2.963 1.00 0.00 N ATOM 0 H ARG A 69 4.911 -1.104 5.322 1.00 0.00 H new ATOM 0 HA ARG A 69 2.818 -1.060 5.217 1.00 0.00 H new ATOM 0 HB2 ARG A 69 1.650 0.925 5.763 1.00 0.00 H new ATOM 0 HB3 ARG A 69 3.241 1.093 6.478 1.00 0.00 H new ATOM 0 HG2 ARG A 69 3.714 2.960 5.276 1.00 0.00 H new ATOM 0 HG3 ARG A 69 3.116 2.269 3.781 1.00 0.00 H new ATOM 0 HD2 ARG A 69 1.264 3.294 5.979 1.00 0.00 H new ATOM 0 HD3 ARG A 69 1.827 4.306 4.664 1.00 0.00 H new ATOM 0 HE ARG A 69 0.732 1.841 3.617 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -0.327 4.849 5.185 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -1.865 4.885 4.316 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -1.227 1.951 2.462 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -2.370 3.259 2.788 1.00 0.00 H new ATOM 692 N HIS A 70 3.298 -0.755 2.368 1.00 0.00 N ATOM 693 CA HIS A 70 2.803 -0.988 1.015 1.00 0.00 C ATOM 694 C HIS A 70 3.093 -2.429 0.586 1.00 0.00 C ATOM 695 O HIS A 70 2.355 -3.018 -0.205 1.00 0.00 O ATOM 696 CB HIS A 70 3.430 0.033 0.058 1.00 0.00 C ATOM 697 CG HIS A 70 3.081 1.464 0.390 1.00 0.00 C ATOM 698 ND1 HIS A 70 4.032 2.484 0.331 1.00 0.00 N ATOM 699 CD2 HIS A 70 1.883 2.000 0.784 1.00 0.00 C ATOM 700 CE1 HIS A 70 3.390 3.573 0.767 1.00 0.00 C ATOM 701 NE2 HIS A 70 2.099 3.336 1.048 1.00 0.00 N ATOM 0 H HIS A 70 4.278 -1.009 2.489 1.00 0.00 H new ATOM 0 HA HIS A 70 1.722 -0.855 0.989 1.00 0.00 H new ATOM 0 HB2 HIS A 70 4.514 -0.082 0.076 1.00 0.00 H new ATOM 0 HB3 HIS A 70 3.103 -0.186 -0.959 1.00 0.00 H new ATOM 0 HD2 HIS A 70 0.944 1.474 0.872 1.00 0.00 H new ATOM 0 HE1 HIS A 70 3.860 4.539 0.881 1.00 0.00 H new ATOM 0 HE2 HIS A 70 1.414 4.010 1.389 1.00 0.00 H new ATOM 709 N SER A 71 4.171 -3.014 1.108 1.00 0.00 N ATOM 710 CA SER A 71 4.591 -4.366 0.783 1.00 0.00 C ATOM 711 C SER A 71 3.886 -5.370 1.690 1.00 0.00 C ATOM 712 O SER A 71 3.857 -5.180 2.905 1.00 0.00 O ATOM 713 CB SER A 71 6.108 -4.492 0.938 1.00 0.00 C ATOM 714 OG SER A 71 6.751 -3.458 0.218 1.00 0.00 O ATOM 0 H SER A 71 4.783 -2.549 1.779 1.00 0.00 H new ATOM 0 HA SER A 71 4.321 -4.580 -0.251 1.00 0.00 H new ATOM 0 HB2 SER A 71 6.381 -4.438 1.992 1.00 0.00 H new ATOM 0 HB3 SER A 71 6.441 -5.463 0.572 1.00 0.00 H new ATOM 0 HG SER A 71 6.606 -2.603 0.674 1.00 0.00 H new ATOM 720 N CYS A 72 3.328 -6.425 1.089 1.00 0.00 N ATOM 721 CA CYS A 72 2.718 -7.534 1.809 1.00 0.00 C ATOM 722 C CYS A 72 3.539 -8.777 1.505 1.00 0.00 C ATOM 723 O CYS A 72 3.294 -9.431 0.491 1.00 0.00 O ATOM 724 CB CYS A 72 1.276 -7.759 1.361 1.00 0.00 C ATOM 725 SG CYS A 72 0.086 -6.632 2.095 1.00 0.00 S ATOM 0 H CYS A 72 3.290 -6.529 0.075 1.00 0.00 H new ATOM 0 HA CYS A 72 2.702 -7.314 2.877 1.00 0.00 H new ATOM 0 HB2 CYS A 72 1.227 -7.664 0.276 1.00 0.00 H new ATOM 0 HB3 CYS A 72 0.988 -8.782 1.605 1.00 0.00 H new ATOM 730 N GLN A 73 4.529 -9.087 2.340 1.00 0.00 N ATOM 731 CA GLN A 73 5.363 -10.266 2.137 1.00 0.00 C ATOM 732 C GLN A 73 4.780 -11.431 2.919 1.00 0.00 C ATOM 733 O GLN A 73 3.987 -11.251 3.843 1.00 0.00 O ATOM 734 CB GLN A 73 6.783 -10.061 2.664 1.00 0.00 C ATOM 735 CG GLN A 73 7.534 -8.846 2.120 1.00 0.00 C ATOM 736 CD GLN A 73 8.864 -8.602 2.838 1.00 0.00 C ATOM 737 OE1 GLN A 73 9.612 -7.717 2.435 1.00 0.00 O ATOM 738 NE2 GLN A 73 9.197 -9.343 3.895 1.00 0.00 N ATOM 0 H GLN A 73 4.772 -8.537 3.164 1.00 0.00 H new ATOM 0 HA GLN A 73 5.392 -10.455 1.064 1.00 0.00 H new ATOM 0 HB2 GLN A 73 6.737 -9.978 3.750 1.00 0.00 H new ATOM 0 HB3 GLN A 73 7.365 -10.954 2.437 1.00 0.00 H new ATOM 0 HG2 GLN A 73 7.721 -8.987 1.055 1.00 0.00 H new ATOM 0 HG3 GLN A 73 6.905 -7.961 2.219 1.00 0.00 H new ATOM 0 HE21 GLN A 73 8.568 -10.076 4.222 1.00 0.00 H new ATOM 0 HE22 GLN A 73 10.081 -9.177 4.377 1.00 0.00 H new ATOM 747 N ALA A 74 5.233 -12.637 2.593 1.00 0.00 N ATOM 748 CA ALA A 74 4.878 -13.838 3.331 1.00 0.00 C ATOM 749 C ALA A 74 5.856 -13.924 4.501 1.00 0.00 C ATOM 750 O ALA A 74 6.714 -14.803 4.540 1.00 0.00 O ATOM 751 CB ALA A 74 4.908 -15.044 2.403 1.00 0.00 C ATOM 0 H ALA A 74 5.859 -12.807 1.806 1.00 0.00 H new ATOM 0 HA ALA A 74 3.862 -13.813 3.726 1.00 0.00 H new ATOM 0 HB1 ALA A 74 4.641 -15.940 2.963 1.00 0.00 H new ATOM 0 HB2 ALA A 74 4.195 -14.897 1.592 1.00 0.00 H new ATOM 0 HB3 ALA A 74 5.910 -15.160 1.989 1.00 0.00 H new ATOM 757 N GLU A 75 5.679 -12.958 5.406 1.00 0.00 N ATOM 758 CA GLU A 75 6.454 -12.592 6.589 1.00 0.00 C ATOM 759 C GLU A 75 7.296 -11.358 6.246 1.00 0.00 C ATOM 760 O GLU A 75 7.184 -10.366 7.000 1.00 0.00 O ATOM 761 CB GLU A 75 7.315 -13.722 7.172 1.00 0.00 C ATOM 762 CG GLU A 75 6.461 -14.876 7.720 1.00 0.00 C ATOM 763 CD GLU A 75 7.329 -15.976 8.323 1.00 0.00 C ATOM 764 OE1 GLU A 75 7.985 -15.684 9.346 1.00 0.00 O ATOM 765 OE2 GLU A 75 7.315 -17.092 7.759 1.00 0.00 O ATOM 766 OXT GLU A 75 7.998 -11.389 5.210 1.00 0.00 O ATOM 0 H GLU A 75 4.880 -12.332 5.310 1.00 0.00 H new ATOM 0 HA GLU A 75 5.746 -12.371 7.388 1.00 0.00 H new ATOM 0 HB2 GLU A 75 7.985 -14.102 6.400 1.00 0.00 H new ATOM 0 HB3 GLU A 75 7.942 -13.325 7.970 1.00 0.00 H new ATOM 0 HG2 GLU A 75 5.776 -14.495 8.477 1.00 0.00 H new ATOM 0 HG3 GLU A 75 5.851 -15.291 6.918 1.00 0.00 H new