USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=6 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= 3.03 K(o=4.1,f=-0.37) USER MOD Set 1.2: A 73 GLN : amide:sc= 1.03 K(o=4.1,f=2.1) USER MOD Set 2.1: A 49 HIS : no HD1:sc= -0.089 K(o=1.8,f=-6.1!) USER MOD Set 2.2: A 58 SER OG : rot 30:sc= 1.94 USER MOD Single : A 45 GLN : amide:sc= 0.0258 X(o=0.026,f=-0.12) USER MOD Single : A 46 HIS : no HD1:sc= 0.504 K(o=0.5,f=-6.1!) USER MOD Single : A 48 CYS SG : rot -106:sc= 0.484 USER MOD Single : A 50 ASN : amide:sc= 0.0559 K(o=0.056,f=-5.7!) 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= -0.054 X(o=-0.054,f=0) USER MOD Single : A 71 SER OG : rot -85:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 297 N CYS A 44 0.401 -0.251 -1.740 1.00 0.00 N ATOM 298 CA CYS A 44 -0.464 -1.215 -1.057 1.00 0.00 C ATOM 299 C CYS A 44 -0.459 -2.439 -1.971 1.00 0.00 C ATOM 300 O CYS A 44 -1.211 -2.493 -2.940 1.00 0.00 O ATOM 301 CB CYS A 44 -1.917 -0.762 -0.802 1.00 0.00 C ATOM 302 SG CYS A 44 -2.269 0.457 0.499 1.00 0.00 S ATOM 0 HA CYS A 44 -0.076 -1.383 -0.052 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -2.300 -0.357 -1.739 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.501 -1.655 -0.578 1.00 0.00 H new ATOM 307 N GLN A 45 0.416 -3.409 -1.706 1.00 0.00 N ATOM 308 CA GLN A 45 0.580 -4.590 -2.530 1.00 0.00 C ATOM 309 C GLN A 45 -0.731 -5.332 -2.772 1.00 0.00 C ATOM 310 O GLN A 45 -1.062 -5.626 -3.919 1.00 0.00 O ATOM 311 CB GLN A 45 1.631 -5.505 -1.884 1.00 0.00 C ATOM 312 CG GLN A 45 2.491 -6.239 -2.914 1.00 0.00 C ATOM 313 CD GLN A 45 1.914 -7.533 -3.455 1.00 0.00 C ATOM 314 OE1 GLN A 45 2.341 -8.617 -3.073 1.00 0.00 O ATOM 315 NE2 GLN A 45 0.939 -7.462 -4.343 1.00 0.00 N ATOM 0 H GLN A 45 1.038 -3.389 -0.898 1.00 0.00 H new ATOM 0 HA GLN A 45 0.922 -4.273 -3.515 1.00 0.00 H new ATOM 0 HB2 GLN A 45 2.276 -4.910 -1.237 1.00 0.00 H new ATOM 0 HB3 GLN A 45 1.129 -6.236 -1.249 1.00 0.00 H new ATOM 0 HG2 GLN A 45 2.674 -5.566 -3.752 1.00 0.00 H new ATOM 0 HG3 GLN A 45 3.459 -6.456 -2.463 1.00 0.00 H new ATOM 0 HE21 GLN A 45 0.595 -6.553 -4.651 1.00 0.00 H new ATOM 0 HE22 GLN A 45 0.530 -8.317 -4.721 1.00 0.00 H new ATOM 324 N HIS A 46 -1.434 -5.673 -1.691 1.00 0.00 N ATOM 325 CA HIS A 46 -2.633 -6.494 -1.747 1.00 0.00 C ATOM 326 C HIS A 46 -3.907 -5.655 -1.775 1.00 0.00 C ATOM 327 O HIS A 46 -4.480 -5.438 -2.845 1.00 0.00 O ATOM 328 CB HIS A 46 -2.660 -7.432 -0.540 1.00 0.00 C ATOM 329 CG HIS A 46 -1.740 -8.617 -0.603 1.00 0.00 C ATOM 330 ND1 HIS A 46 -1.950 -9.727 0.213 1.00 0.00 N ATOM 331 CD2 HIS A 46 -0.611 -8.820 -1.348 1.00 0.00 C ATOM 332 CE1 HIS A 46 -0.917 -10.532 -0.044 1.00 0.00 C ATOM 333 NE2 HIS A 46 -0.083 -10.036 -0.972 1.00 0.00 N ATOM 0 H HIS A 46 -1.181 -5.382 -0.747 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.601 -7.067 -2.674 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.413 -6.853 0.350 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -3.679 -7.796 -0.411 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -0.208 -8.151 -2.093 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -0.767 -11.484 0.444 1.00 0.00 H new ATOM 0 HE2 HIS A 46 0.769 -10.471 -1.327 1.00 0.00 H new ATOM 341 N LEU A 47 -4.378 -5.238 -0.595 1.00 0.00 N ATOM 342 CA LEU A 47 -5.620 -4.496 -0.434 1.00 0.00 C ATOM 343 C LEU A 47 -5.439 -3.383 0.593 1.00 0.00 C ATOM 344 O LEU A 47 -4.347 -3.221 1.147 1.00 0.00 O ATOM 345 CB LEU A 47 -6.777 -5.464 -0.124 1.00 0.00 C ATOM 346 CG LEU A 47 -6.549 -6.467 1.023 1.00 0.00 C ATOM 347 CD1 LEU A 47 -6.476 -5.792 2.396 1.00 0.00 C ATOM 348 CD2 LEU A 47 -7.706 -7.472 1.034 1.00 0.00 C ATOM 0 H LEU A 47 -3.894 -5.413 0.286 1.00 0.00 H new ATOM 0 HA LEU A 47 -5.889 -3.998 -1.365 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -7.662 -4.873 0.111 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -7.002 -6.027 -1.030 1.00 0.00 H new ATOM 0 HG LEU A 47 -5.591 -6.955 0.845 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -6.314 -6.548 3.165 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -5.651 -5.080 2.408 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -7.411 -5.267 2.594 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -7.558 -8.189 1.842 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -8.646 -6.943 1.187 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -7.738 -8.000 0.081 1.00 0.00 H new ATOM 360 N CYS A 48 -6.503 -2.618 0.858 1.00 0.00 N ATOM 361 CA CYS A 48 -6.394 -1.475 1.742 1.00 0.00 C ATOM 362 C CYS A 48 -7.712 -1.306 2.485 1.00 0.00 C ATOM 363 O CYS A 48 -8.647 -2.087 2.321 1.00 0.00 O ATOM 364 CB CYS A 48 -6.179 -0.176 0.938 1.00 0.00 C ATOM 365 SG CYS A 48 -5.492 -0.248 -0.731 1.00 0.00 S ATOM 0 H CYS A 48 -7.435 -2.774 0.474 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.554 -1.647 2.416 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.144 0.326 0.870 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.527 0.467 1.529 1.00 0.00 H new ATOM 0 HG CYS A 48 -4.260 0.167 -0.711 1.00 0.00 H new ATOM 370 N HIS A 49 -7.761 -0.224 3.253 1.00 0.00 N ATOM 371 CA HIS A 49 -8.870 0.298 4.012 1.00 0.00 C ATOM 372 C HIS A 49 -8.840 1.799 3.756 1.00 0.00 C ATOM 373 O HIS A 49 -7.782 2.342 3.432 1.00 0.00 O ATOM 374 CB HIS A 49 -8.620 0.099 5.496 1.00 0.00 C ATOM 375 CG HIS A 49 -8.232 -1.287 5.922 1.00 0.00 C ATOM 376 ND1 HIS A 49 -9.078 -2.046 6.729 1.00 0.00 N ATOM 377 CD2 HIS A 49 -7.052 -1.963 5.733 1.00 0.00 C ATOM 378 CE1 HIS A 49 -8.378 -3.145 7.012 1.00 0.00 C ATOM 379 NE2 HIS A 49 -7.154 -3.127 6.466 1.00 0.00 N ATOM 0 H HIS A 49 -6.935 0.363 3.365 1.00 0.00 H new ATOM 0 HA HIS A 49 -9.806 -0.186 3.734 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -7.833 0.786 5.806 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -9.523 0.384 6.037 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -6.213 -1.647 5.131 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -8.755 -3.959 7.614 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -6.433 -3.841 6.573 1.00 0.00 H new ATOM 387 N ASN A 50 -9.972 2.470 3.946 1.00 0.00 N ATOM 388 CA ASN A 50 -10.118 3.898 3.702 1.00 0.00 C ATOM 389 C ASN A 50 -10.384 4.613 5.021 1.00 0.00 C ATOM 390 O ASN A 50 -10.925 4.005 5.942 1.00 0.00 O ATOM 391 CB ASN A 50 -11.250 4.113 2.696 1.00 0.00 C ATOM 392 CG ASN A 50 -11.106 5.375 1.901 1.00 0.00 C ATOM 393 OD1 ASN A 50 -10.576 6.383 2.363 1.00 0.00 O ATOM 394 ND2 ASN A 50 -11.638 5.319 0.699 1.00 0.00 N ATOM 0 H ASN A 50 -10.828 2.027 4.280 1.00 0.00 H new ATOM 0 HA ASN A 50 -9.203 4.315 3.280 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -11.286 3.264 2.013 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -12.201 4.134 3.229 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -11.624 6.142 0.096 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -12.064 4.453 0.370 1.00 0.00 H new ATOM 401 N TYR A 51 -10.002 5.888 5.102 1.00 0.00 N ATOM 402 CA TYR A 51 -10.126 6.740 6.283 1.00 0.00 C ATOM 403 C TYR A 51 -9.635 8.153 5.959 1.00 0.00 C ATOM 404 O TYR A 51 -9.358 8.468 4.800 1.00 0.00 O ATOM 405 CB TYR A 51 -9.371 6.159 7.500 1.00 0.00 C ATOM 406 CG TYR A 51 -7.847 6.218 7.517 1.00 0.00 C ATOM 407 CD1 TYR A 51 -7.079 6.375 6.344 1.00 0.00 C ATOM 408 CD2 TYR A 51 -7.189 6.105 8.757 1.00 0.00 C ATOM 409 CE1 TYR A 51 -5.677 6.442 6.419 1.00 0.00 C ATOM 410 CE2 TYR A 51 -5.788 6.167 8.830 1.00 0.00 C ATOM 411 CZ TYR A 51 -5.032 6.334 7.658 1.00 0.00 C ATOM 412 OH TYR A 51 -3.670 6.339 7.711 1.00 0.00 O ATOM 0 H TYR A 51 -9.580 6.375 4.312 1.00 0.00 H new ATOM 0 HA TYR A 51 -11.180 6.782 6.557 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -9.731 6.676 8.389 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -9.662 5.113 7.600 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -7.570 6.444 5.385 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -7.767 5.970 9.659 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.095 6.577 5.519 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -5.292 6.086 9.786 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.379 6.257 8.643 1.00 0.00 H new ATOM 422 N VAL A 52 -9.525 9.006 6.979 1.00 0.00 N ATOM 423 CA VAL A 52 -9.013 10.353 6.875 1.00 0.00 C ATOM 424 C VAL A 52 -7.531 10.342 6.515 1.00 0.00 C ATOM 425 O VAL A 52 -6.859 9.324 6.651 1.00 0.00 O ATOM 426 CB VAL A 52 -9.320 11.057 8.209 1.00 0.00 C ATOM 427 CG1 VAL A 52 -8.532 10.471 9.393 1.00 0.00 C ATOM 428 CG2 VAL A 52 -9.057 12.554 8.122 1.00 0.00 C ATOM 0 H VAL A 52 -9.803 8.759 7.929 1.00 0.00 H new ATOM 0 HA VAL A 52 -9.493 10.907 6.068 1.00 0.00 H new ATOM 0 HB VAL A 52 -10.380 10.883 8.394 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -8.792 11.009 10.305 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -8.782 9.417 9.510 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -7.463 10.572 9.204 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -9.284 13.020 9.081 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -8.009 12.726 7.874 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -9.689 12.990 7.348 1.00 0.00 H new ATOM 438 N GLY A 53 -7.022 11.448 5.970 1.00 0.00 N ATOM 439 CA GLY A 53 -5.633 11.539 5.545 1.00 0.00 C ATOM 440 C GLY A 53 -5.422 10.853 4.195 1.00 0.00 C ATOM 441 O GLY A 53 -4.732 11.394 3.336 1.00 0.00 O ATOM 0 H GLY A 53 -7.561 12.299 5.813 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -5.340 12.586 5.473 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -4.990 11.078 6.295 1.00 0.00 H new ATOM 445 N GLY A 54 -6.034 9.684 3.980 1.00 0.00 N ATOM 446 CA GLY A 54 -5.875 8.954 2.733 1.00 0.00 C ATOM 447 C GLY A 54 -6.499 7.569 2.819 1.00 0.00 C ATOM 448 O GLY A 54 -7.721 7.440 2.785 1.00 0.00 O ATOM 0 H GLY A 54 -6.644 9.228 4.659 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.338 9.514 1.920 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.815 8.863 2.495 1.00 0.00 H new ATOM 452 N TYR A 55 -5.657 6.543 2.914 1.00 0.00 N ATOM 453 CA TYR A 55 -6.033 5.140 2.979 1.00 0.00 C ATOM 454 C TYR A 55 -4.872 4.380 3.617 1.00 0.00 C ATOM 455 O TYR A 55 -3.749 4.894 3.603 1.00 0.00 O ATOM 456 CB TYR A 55 -6.367 4.623 1.572 1.00 0.00 C ATOM 457 CG TYR A 55 -5.213 4.539 0.579 1.00 0.00 C ATOM 458 CD1 TYR A 55 -4.542 5.689 0.117 1.00 0.00 C ATOM 459 CD2 TYR A 55 -4.840 3.281 0.073 1.00 0.00 C ATOM 460 CE1 TYR A 55 -3.463 5.567 -0.779 1.00 0.00 C ATOM 461 CE2 TYR A 55 -3.794 3.165 -0.855 1.00 0.00 C ATOM 462 CZ TYR A 55 -3.072 4.301 -1.244 1.00 0.00 C ATOM 463 OH TYR A 55 -1.983 4.166 -2.050 1.00 0.00 O ATOM 0 H TYR A 55 -4.647 6.678 2.949 1.00 0.00 H new ATOM 0 HA TYR A 55 -6.927 4.994 3.585 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -6.804 3.629 1.670 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -7.135 5.268 1.146 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -4.856 6.667 0.451 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -5.364 2.396 0.402 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -2.935 6.449 -1.109 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -3.545 2.199 -1.270 1.00 0.00 H new ATOM 0 HH TYR A 55 -1.858 3.220 -2.275 1.00 0.00 H new ATOM 473 N PHE A 56 -5.128 3.199 4.190 1.00 0.00 N ATOM 474 CA PHE A 56 -4.099 2.382 4.828 1.00 0.00 C ATOM 475 C PHE A 56 -4.186 0.948 4.325 1.00 0.00 C ATOM 476 O PHE A 56 -5.272 0.445 4.062 1.00 0.00 O ATOM 477 CB PHE A 56 -4.146 2.496 6.355 1.00 0.00 C ATOM 478 CG PHE A 56 -5.424 2.013 7.007 1.00 0.00 C ATOM 479 CD1 PHE A 56 -6.548 2.855 7.051 1.00 0.00 C ATOM 480 CD2 PHE A 56 -5.482 0.736 7.593 1.00 0.00 C ATOM 481 CE1 PHE A 56 -7.708 2.453 7.733 1.00 0.00 C ATOM 482 CE2 PHE A 56 -6.642 0.333 8.276 1.00 0.00 C ATOM 483 CZ PHE A 56 -7.742 1.204 8.380 1.00 0.00 C ATOM 0 H PHE A 56 -6.059 2.784 4.223 1.00 0.00 H new ATOM 0 HA PHE A 56 -3.118 2.764 4.544 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -3.311 1.931 6.770 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -3.991 3.540 6.629 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -6.520 3.816 6.558 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -4.637 0.067 7.518 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -8.572 3.101 7.761 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -6.689 -0.649 8.723 1.00 0.00 H new ATOM 0 HZ PHE A 56 -8.610 0.915 8.955 1.00 0.00 H new ATOM 493 N CYS A 57 -3.031 0.312 4.143 1.00 0.00 N ATOM 494 CA CYS A 57 -2.899 -1.005 3.545 1.00 0.00 C ATOM 495 C CYS A 57 -3.117 -2.157 4.518 1.00 0.00 C ATOM 496 O CYS A 57 -3.159 -1.969 5.733 1.00 0.00 O ATOM 497 CB CYS A 57 -1.487 -1.152 2.962 1.00 0.00 C ATOM 498 SG CYS A 57 -0.821 0.185 1.947 1.00 0.00 S ATOM 0 H CYS A 57 -2.136 0.716 4.418 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.677 -1.067 2.784 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -0.801 -1.307 3.795 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -1.471 -2.062 2.362 1.00 0.00 H new ATOM 503 N SER A 58 -3.229 -3.363 3.955 1.00 0.00 N ATOM 504 CA SER A 58 -3.304 -4.650 4.636 1.00 0.00 C ATOM 505 C SER A 58 -3.033 -5.734 3.592 1.00 0.00 C ATOM 506 O SER A 58 -2.788 -5.415 2.427 1.00 0.00 O ATOM 507 CB SER A 58 -4.647 -4.831 5.349 1.00 0.00 C ATOM 508 OG SER A 58 -4.634 -4.119 6.569 1.00 0.00 O ATOM 0 H SER A 58 -3.272 -3.469 2.941 1.00 0.00 H new ATOM 0 HA SER A 58 -2.556 -4.714 5.426 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.458 -4.472 4.715 1.00 0.00 H new ATOM 0 HB3 SER A 58 -4.832 -5.889 5.535 1.00 0.00 H new ATOM 0 HG SER A 58 -4.050 -3.337 6.485 1.00 0.00 H new ATOM 514 N CYS A 59 -3.076 -7.004 4.003 1.00 0.00 N ATOM 515 CA CYS A 59 -2.776 -8.136 3.138 1.00 0.00 C ATOM 516 C CYS A 59 -3.816 -9.228 3.316 1.00 0.00 C ATOM 517 O CYS A 59 -4.581 -9.214 4.279 1.00 0.00 O ATOM 518 CB CYS A 59 -1.391 -8.722 3.454 1.00 0.00 C ATOM 519 SG CYS A 59 -0.019 -7.558 3.575 1.00 0.00 S ATOM 0 H CYS A 59 -3.323 -7.272 4.956 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.788 -7.774 2.110 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -1.460 -9.264 4.397 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.148 -9.453 2.683 1.00 0.00 H new ATOM 524 N ARG A 60 -3.829 -10.168 2.373 1.00 0.00 N ATOM 525 CA ARG A 60 -4.682 -11.345 2.415 1.00 0.00 C ATOM 526 C ARG A 60 -4.006 -12.379 3.336 1.00 0.00 C ATOM 527 O ARG A 60 -2.863 -12.162 3.744 1.00 0.00 O ATOM 528 CB ARG A 60 -4.920 -11.828 0.974 1.00 0.00 C ATOM 529 CG ARG A 60 -5.496 -10.670 0.143 1.00 0.00 C ATOM 530 CD ARG A 60 -5.949 -11.082 -1.260 1.00 0.00 C ATOM 531 NE ARG A 60 -6.371 -9.892 -2.017 1.00 0.00 N ATOM 532 CZ ARG A 60 -5.544 -9.019 -2.614 1.00 0.00 C ATOM 533 NH1 ARG A 60 -4.239 -9.287 -2.722 1.00 0.00 N ATOM 534 NH2 ARG A 60 -6.030 -7.868 -3.093 1.00 0.00 N ATOM 0 H ARG A 60 -3.235 -10.129 1.545 1.00 0.00 H new ATOM 0 HA ARG A 60 -5.669 -11.146 2.832 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -3.985 -12.177 0.535 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -5.609 -12.673 0.970 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -6.343 -10.239 0.676 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -4.742 -9.887 0.056 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -5.135 -11.586 -1.781 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -6.773 -11.792 -1.192 1.00 0.00 H new ATOM 0 HE ARG A 60 -7.373 -9.717 -2.094 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -3.865 -10.160 -2.350 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -3.617 -8.619 -3.177 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -7.024 -7.658 -3.004 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -5.406 -7.201 -3.548 1.00 0.00 H new ATOM 548 N PRO A 61 -4.673 -13.483 3.714 1.00 0.00 N ATOM 549 CA PRO A 61 -4.090 -14.460 4.623 1.00 0.00 C ATOM 550 C PRO A 61 -2.761 -15.029 4.120 1.00 0.00 C ATOM 551 O PRO A 61 -2.486 -15.041 2.921 1.00 0.00 O ATOM 552 CB PRO A 61 -5.138 -15.560 4.798 1.00 0.00 C ATOM 553 CG PRO A 61 -6.452 -14.848 4.473 1.00 0.00 C ATOM 554 CD PRO A 61 -6.043 -13.847 3.393 1.00 0.00 C ATOM 0 HA PRO A 61 -3.844 -13.984 5.572 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.958 -16.398 4.125 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -5.137 -15.959 5.812 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.209 -15.544 4.112 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -6.868 -14.350 5.348 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -6.111 -14.290 2.399 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.695 -12.973 3.398 1.00 0.00 H new ATOM 562 N GLY A 62 -1.949 -15.523 5.057 1.00 0.00 N ATOM 563 CA GLY A 62 -0.629 -16.077 4.779 1.00 0.00 C ATOM 564 C GLY A 62 0.374 -15.011 4.329 1.00 0.00 C ATOM 565 O GLY A 62 1.387 -15.344 3.712 1.00 0.00 O ATOM 0 H GLY A 62 -2.198 -15.548 6.046 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.251 -16.572 5.674 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -0.715 -16.840 4.005 1.00 0.00 H new ATOM 569 N TYR A 63 0.084 -13.733 4.600 1.00 0.00 N ATOM 570 CA TYR A 63 0.943 -12.609 4.298 1.00 0.00 C ATOM 571 C TYR A 63 0.833 -11.591 5.429 1.00 0.00 C ATOM 572 O TYR A 63 -0.211 -11.484 6.071 1.00 0.00 O ATOM 573 CB TYR A 63 0.580 -11.967 2.952 1.00 0.00 C ATOM 574 CG TYR A 63 1.156 -12.639 1.717 1.00 0.00 C ATOM 575 CD1 TYR A 63 0.565 -13.809 1.204 1.00 0.00 C ATOM 576 CD2 TYR A 63 2.145 -11.979 0.964 1.00 0.00 C ATOM 577 CE1 TYR A 63 1.027 -14.361 -0.004 1.00 0.00 C ATOM 578 CE2 TYR A 63 2.600 -12.524 -0.247 1.00 0.00 C ATOM 579 CZ TYR A 63 2.052 -13.726 -0.723 1.00 0.00 C ATOM 580 OH TYR A 63 2.485 -14.260 -1.899 1.00 0.00 O ATOM 0 H TYR A 63 -0.788 -13.456 5.051 1.00 0.00 H new ATOM 0 HA TYR A 63 1.971 -12.961 4.215 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -0.506 -11.952 2.860 1.00 0.00 H new ATOM 0 HB3 TYR A 63 0.913 -10.929 2.965 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -0.244 -14.283 1.739 1.00 0.00 H new ATOM 0 HD2 TYR A 63 2.557 -11.046 1.320 1.00 0.00 H new ATOM 0 HE1 TYR A 63 0.592 -15.276 -0.380 1.00 0.00 H new ATOM 0 HE2 TYR A 63 3.370 -12.020 -0.812 1.00 0.00 H new ATOM 0 HH TYR A 63 3.197 -13.699 -2.271 1.00 0.00 H new ATOM 590 N GLU A 64 1.915 -10.841 5.649 1.00 0.00 N ATOM 591 CA GLU A 64 2.042 -9.796 6.646 1.00 0.00 C ATOM 592 C GLU A 64 2.423 -8.498 5.939 1.00 0.00 C ATOM 593 O GLU A 64 3.277 -8.479 5.045 1.00 0.00 O ATOM 594 CB GLU A 64 3.100 -10.203 7.676 1.00 0.00 C ATOM 595 CG GLU A 64 3.346 -9.132 8.747 1.00 0.00 C ATOM 596 CD GLU A 64 4.379 -9.597 9.770 1.00 0.00 C ATOM 597 OE1 GLU A 64 4.039 -10.526 10.534 1.00 0.00 O ATOM 598 OE2 GLU A 64 5.482 -9.011 9.772 1.00 0.00 O ATOM 0 H GLU A 64 2.768 -10.959 5.102 1.00 0.00 H new ATOM 0 HA GLU A 64 1.100 -9.646 7.174 1.00 0.00 H new ATOM 0 HB2 GLU A 64 2.788 -11.128 8.161 1.00 0.00 H new ATOM 0 HB3 GLU A 64 4.037 -10.414 7.161 1.00 0.00 H new ATOM 0 HG2 GLU A 64 3.689 -8.213 8.273 1.00 0.00 H new ATOM 0 HG3 GLU A 64 2.409 -8.899 9.253 1.00 0.00 H new ATOM 605 N LEU A 65 1.786 -7.410 6.367 1.00 0.00 N ATOM 606 CA LEU A 65 1.997 -6.065 5.864 1.00 0.00 C ATOM 607 C LEU A 65 3.284 -5.547 6.510 1.00 0.00 C ATOM 608 O LEU A 65 3.387 -5.517 7.735 1.00 0.00 O ATOM 609 CB LEU A 65 0.736 -5.261 6.229 1.00 0.00 C ATOM 610 CG LEU A 65 0.540 -3.898 5.554 1.00 0.00 C ATOM 611 CD1 LEU A 65 1.424 -2.819 6.170 1.00 0.00 C ATOM 612 CD2 LEU A 65 0.741 -3.971 4.037 1.00 0.00 C ATOM 0 H LEU A 65 1.081 -7.449 7.104 1.00 0.00 H new ATOM 0 HA LEU A 65 2.130 -5.994 4.784 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -0.133 -5.877 5.999 1.00 0.00 H new ATOM 0 HB3 LEU A 65 0.739 -5.104 7.308 1.00 0.00 H new ATOM 0 HG LEU A 65 -0.497 -3.615 5.735 1.00 0.00 H new ATOM 0 HD11 LEU A 65 1.251 -1.872 5.660 1.00 0.00 H new ATOM 0 HD12 LEU A 65 1.183 -2.711 7.228 1.00 0.00 H new ATOM 0 HD13 LEU A 65 2.471 -3.102 6.064 1.00 0.00 H new ATOM 0 HD21 LEU A 65 0.592 -2.983 3.602 1.00 0.00 H new ATOM 0 HD22 LEU A 65 1.753 -4.314 3.820 1.00 0.00 H new ATOM 0 HD23 LEU A 65 0.021 -4.668 3.608 1.00 0.00 H new ATOM 624 N GLN A 66 4.286 -5.205 5.699 1.00 0.00 N ATOM 625 CA GLN A 66 5.606 -4.836 6.193 1.00 0.00 C ATOM 626 C GLN A 66 5.661 -3.414 6.764 1.00 0.00 C ATOM 627 O GLN A 66 4.798 -2.580 6.501 1.00 0.00 O ATOM 628 CB GLN A 66 6.616 -4.997 5.056 1.00 0.00 C ATOM 629 CG GLN A 66 6.607 -6.385 4.400 1.00 0.00 C ATOM 630 CD GLN A 66 6.949 -7.521 5.359 1.00 0.00 C ATOM 631 OE1 GLN A 66 8.121 -7.778 5.614 1.00 0.00 O ATOM 632 NE2 GLN A 66 5.957 -8.256 5.848 1.00 0.00 N ATOM 0 H GLN A 66 4.202 -5.177 4.683 1.00 0.00 H new ATOM 0 HA GLN A 66 5.851 -5.500 7.022 1.00 0.00 H new ATOM 0 HB2 GLN A 66 6.411 -4.246 4.294 1.00 0.00 H new ATOM 0 HB3 GLN A 66 7.616 -4.796 5.441 1.00 0.00 H new ATOM 0 HG2 GLN A 66 5.622 -6.568 3.972 1.00 0.00 H new ATOM 0 HG3 GLN A 66 7.319 -6.391 3.575 1.00 0.00 H new ATOM 0 HE21 GLN A 66 4.990 -8.023 5.622 1.00 0.00 H new ATOM 0 HE22 GLN A 66 6.162 -9.054 6.450 1.00 0.00 H new ATOM 641 N GLU A 67 6.742 -3.104 7.486 1.00 0.00 N ATOM 642 CA GLU A 67 6.974 -1.822 8.150 1.00 0.00 C ATOM 643 C GLU A 67 7.008 -0.619 7.193 1.00 0.00 C ATOM 644 O GLU A 67 6.887 0.518 7.640 1.00 0.00 O ATOM 645 CB GLU A 67 8.275 -1.881 8.969 1.00 0.00 C ATOM 646 CG GLU A 67 8.215 -2.824 10.186 1.00 0.00 C ATOM 647 CD GLU A 67 8.229 -4.316 9.855 1.00 0.00 C ATOM 648 OE1 GLU A 67 8.636 -4.657 8.721 1.00 0.00 O ATOM 649 OE2 GLU A 67 7.826 -5.093 10.746 1.00 0.00 O ATOM 0 H GLU A 67 7.506 -3.764 7.628 1.00 0.00 H new ATOM 0 HA GLU A 67 6.119 -1.662 8.806 1.00 0.00 H new ATOM 0 HB2 GLU A 67 9.087 -2.200 8.316 1.00 0.00 H new ATOM 0 HB3 GLU A 67 8.519 -0.876 9.314 1.00 0.00 H new ATOM 0 HG2 GLU A 67 9.061 -2.605 10.837 1.00 0.00 H new ATOM 0 HG3 GLU A 67 7.311 -2.602 10.753 1.00 0.00 H new ATOM 656 N ASP A 68 7.175 -0.854 5.889 1.00 0.00 N ATOM 657 CA ASP A 68 7.168 0.193 4.870 1.00 0.00 C ATOM 658 C ASP A 68 5.734 0.507 4.442 1.00 0.00 C ATOM 659 O ASP A 68 5.513 1.340 3.566 1.00 0.00 O ATOM 660 CB ASP A 68 8.016 -0.215 3.659 1.00 0.00 C ATOM 661 CG ASP A 68 7.417 -1.406 2.924 1.00 0.00 C ATOM 662 OD1 ASP A 68 6.518 -1.191 2.082 1.00 0.00 O ATOM 663 OD2 ASP A 68 7.852 -2.533 3.238 1.00 0.00 O ATOM 0 H ASP A 68 7.321 -1.789 5.509 1.00 0.00 H new ATOM 0 HA ASP A 68 7.608 1.093 5.301 1.00 0.00 H new ATOM 0 HB2 ASP A 68 8.102 0.629 2.974 1.00 0.00 H new ATOM 0 HB3 ASP A 68 9.025 -0.462 3.989 1.00 0.00 H new ATOM 668 N ARG A 69 4.758 -0.207 5.005 1.00 0.00 N ATOM 669 CA ARG A 69 3.339 -0.024 4.796 1.00 0.00 C ATOM 670 C ARG A 69 2.825 -0.556 3.465 1.00 0.00 C ATOM 671 O ARG A 69 1.723 -1.084 3.407 1.00 0.00 O ATOM 672 CB ARG A 69 2.927 1.442 4.971 1.00 0.00 C ATOM 673 CG ARG A 69 1.607 1.453 5.738 1.00 0.00 C ATOM 674 CD ARG A 69 0.889 2.801 5.628 1.00 0.00 C ATOM 675 NE ARG A 69 0.299 2.958 4.288 1.00 0.00 N ATOM 676 CZ ARG A 69 -0.750 3.739 3.992 1.00 0.00 C ATOM 677 NH1 ARG A 69 -1.254 4.588 4.892 1.00 0.00 N ATOM 678 NH2 ARG A 69 -1.336 3.653 2.794 1.00 0.00 N ATOM 0 H ARG A 69 4.958 -0.968 5.654 1.00 0.00 H new ATOM 0 HA ARG A 69 2.867 -0.629 5.570 1.00 0.00 H new ATOM 0 HB2 ARG A 69 3.693 1.994 5.516 1.00 0.00 H new ATOM 0 HB3 ARG A 69 2.813 1.928 4.002 1.00 0.00 H new ATOM 0 HG2 ARG A 69 0.959 0.665 5.355 1.00 0.00 H new ATOM 0 HG3 ARG A 69 1.796 1.228 6.788 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.109 2.868 6.386 1.00 0.00 H new ATOM 0 HD3 ARG A 69 1.592 3.612 5.821 1.00 0.00 H new ATOM 0 HE ARG A 69 0.722 2.431 3.524 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -0.840 4.650 5.822 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -2.052 5.174 4.649 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -0.986 2.992 2.101 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -2.134 4.249 2.573 1.00 0.00 H new ATOM 692 N HIS A 70 3.581 -0.380 2.387 1.00 0.00 N ATOM 693 CA HIS A 70 3.116 -0.729 1.058 1.00 0.00 C ATOM 694 C HIS A 70 3.276 -2.217 0.763 1.00 0.00 C ATOM 695 O HIS A 70 2.345 -2.841 0.258 1.00 0.00 O ATOM 696 CB HIS A 70 3.838 0.140 0.022 1.00 0.00 C ATOM 697 CG HIS A 70 3.700 1.622 0.277 1.00 0.00 C ATOM 698 ND1 HIS A 70 4.665 2.523 -0.165 1.00 0.00 N ATOM 699 CD2 HIS A 70 2.727 2.315 0.953 1.00 0.00 C ATOM 700 CE1 HIS A 70 4.267 3.711 0.298 1.00 0.00 C ATOM 701 NE2 HIS A 70 3.112 3.640 0.978 1.00 0.00 N ATOM 0 H HIS A 70 4.525 0.006 2.413 1.00 0.00 H new ATOM 0 HA HIS A 70 2.046 -0.528 1.002 1.00 0.00 H new ATOM 0 HB2 HIS A 70 4.896 -0.122 0.014 1.00 0.00 H new ATOM 0 HB3 HIS A 70 3.445 -0.088 -0.969 1.00 0.00 H new ATOM 0 HD2 HIS A 70 1.828 1.901 1.385 1.00 0.00 H new ATOM 0 HE1 HIS A 70 4.815 4.629 0.142 1.00 0.00 H new ATOM 0 HE2 HIS A 70 2.617 4.412 1.425 1.00 0.00 H new ATOM 709 N SER A 71 4.447 -2.790 1.052 1.00 0.00 N ATOM 710 CA SER A 71 4.722 -4.174 0.685 1.00 0.00 C ATOM 711 C SER A 71 4.069 -5.202 1.622 1.00 0.00 C ATOM 712 O SER A 71 3.976 -5.001 2.835 1.00 0.00 O ATOM 713 CB SER A 71 6.230 -4.411 0.524 1.00 0.00 C ATOM 714 OG SER A 71 6.892 -4.589 1.756 1.00 0.00 O ATOM 0 H SER A 71 5.212 -2.319 1.535 1.00 0.00 H new ATOM 0 HA SER A 71 4.250 -4.335 -0.284 1.00 0.00 H new ATOM 0 HB2 SER A 71 6.390 -5.291 -0.099 1.00 0.00 H new ATOM 0 HB3 SER A 71 6.672 -3.564 -0.001 1.00 0.00 H new ATOM 0 HG SER A 71 7.125 -3.714 2.131 1.00 0.00 H new ATOM 720 N CYS A 72 3.633 -6.320 1.033 1.00 0.00 N ATOM 721 CA CYS A 72 3.087 -7.487 1.716 1.00 0.00 C ATOM 722 C CYS A 72 4.066 -8.617 1.441 1.00 0.00 C ATOM 723 O CYS A 72 4.386 -8.837 0.274 1.00 0.00 O ATOM 724 CB CYS A 72 1.725 -7.890 1.134 1.00 0.00 C ATOM 725 SG CYS A 72 0.325 -6.875 1.643 1.00 0.00 S ATOM 0 H CYS A 72 3.654 -6.437 0.020 1.00 0.00 H new ATOM 0 HA CYS A 72 2.952 -7.275 2.777 1.00 0.00 H new ATOM 0 HB2 CYS A 72 1.793 -7.863 0.046 1.00 0.00 H new ATOM 0 HB3 CYS A 72 1.522 -8.923 1.415 1.00 0.00 H new ATOM 730 N GLN A 73 4.553 -9.314 2.472 1.00 0.00 N ATOM 731 CA GLN A 73 5.383 -10.505 2.259 1.00 0.00 C ATOM 732 C GLN A 73 4.702 -11.698 2.909 1.00 0.00 C ATOM 733 O GLN A 73 3.818 -11.529 3.742 1.00 0.00 O ATOM 734 CB GLN A 73 6.825 -10.355 2.745 1.00 0.00 C ATOM 735 CG GLN A 73 7.522 -9.168 2.071 1.00 0.00 C ATOM 736 CD GLN A 73 9.036 -9.213 2.264 1.00 0.00 C ATOM 737 OE1 GLN A 73 9.770 -9.506 1.327 1.00 0.00 O ATOM 738 NE2 GLN A 73 9.531 -8.938 3.467 1.00 0.00 N ATOM 0 H GLN A 73 4.390 -9.079 3.451 1.00 0.00 H new ATOM 0 HA GLN A 73 5.468 -10.656 1.183 1.00 0.00 H new ATOM 0 HB2 GLN A 73 6.834 -10.218 3.826 1.00 0.00 H new ATOM 0 HB3 GLN A 73 7.378 -11.271 2.535 1.00 0.00 H new ATOM 0 HG2 GLN A 73 7.292 -9.169 1.006 1.00 0.00 H new ATOM 0 HG3 GLN A 73 7.131 -8.237 2.481 1.00 0.00 H new ATOM 0 HE21 GLN A 73 8.903 -8.696 4.234 1.00 0.00 H new ATOM 0 HE22 GLN A 73 10.539 -8.969 3.623 1.00 0.00 H new ATOM 747 N ALA A 74 5.105 -12.896 2.496 1.00 0.00 N ATOM 748 CA ALA A 74 4.500 -14.147 2.930 1.00 0.00 C ATOM 749 C ALA A 74 5.009 -14.511 4.321 1.00 0.00 C ATOM 750 O ALA A 74 6.210 -14.721 4.484 1.00 0.00 O ATOM 751 CB ALA A 74 4.792 -15.246 1.907 1.00 0.00 C ATOM 0 H ALA A 74 5.875 -13.025 1.839 1.00 0.00 H new ATOM 0 HA ALA A 74 3.418 -14.034 2.993 1.00 0.00 H new ATOM 0 HB1 ALA A 74 4.337 -16.180 2.237 1.00 0.00 H new ATOM 0 HB2 ALA A 74 4.378 -14.962 0.940 1.00 0.00 H new ATOM 0 HB3 ALA A 74 5.870 -15.380 1.815 1.00 0.00 H new ATOM 757 N GLU A 75 4.115 -14.551 5.311 1.00 0.00 N ATOM 758 CA GLU A 75 4.397 -14.856 6.701 1.00 0.00 C ATOM 759 C GLU A 75 3.091 -15.401 7.277 1.00 0.00 C ATOM 760 O GLU A 75 2.039 -15.017 6.715 1.00 0.00 O ATOM 761 CB GLU A 75 4.811 -13.590 7.466 1.00 0.00 C ATOM 762 CG GLU A 75 6.073 -12.909 6.912 1.00 0.00 C ATOM 763 CD GLU A 75 6.533 -11.742 7.779 1.00 0.00 C ATOM 764 OE1 GLU A 75 6.856 -12.000 8.959 1.00 0.00 O ATOM 765 OE2 GLU A 75 6.562 -10.610 7.244 1.00 0.00 O ATOM 766 OXT GLU A 75 3.164 -16.172 8.256 1.00 0.00 O ATOM 0 H GLU A 75 3.126 -14.361 5.149 1.00 0.00 H new ATOM 0 HA GLU A 75 5.217 -15.569 6.788 1.00 0.00 H new ATOM 0 HB2 GLU A 75 3.986 -12.878 7.442 1.00 0.00 H new ATOM 0 HB3 GLU A 75 4.979 -13.848 8.511 1.00 0.00 H new ATOM 0 HG2 GLU A 75 6.876 -13.643 6.839 1.00 0.00 H new ATOM 0 HG3 GLU A 75 5.876 -12.551 5.901 1.00 0.00 H new