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 100:sc= 1.33 USER MOD Set 1.2: A 70 HIS : no HE2:sc= 0.849 K(o=2.2,f=-4.9!) USER MOD Set 2.1: A 45 GLN : amide:sc= 1.25 K(o=4,f=-2.7!) USER MOD Set 2.2: A 71 SER OG : rot 31:sc= 1.94 USER MOD Set 2.3: A 73 GLN : amide:sc= 0.789 K(o=4,f=1.6) USER MOD Single : A 46 HIS : no HD1:sc= 0.489 K(o=0.49,f=-7.6!) USER MOD Single : A 48 CYS SG : rot -12:sc= 1.49 USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 SER OG : rot 180:sc= 0.384 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= 2.16 K(o=2.2,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 297 N CYS A 44 0.947 -0.815 -2.023 1.00 0.00 N ATOM 298 CA CYS A 44 -0.279 -1.483 -1.611 1.00 0.00 C ATOM 299 C CYS A 44 -0.466 -2.789 -2.375 1.00 0.00 C ATOM 300 O CYS A 44 -1.506 -3.035 -2.981 1.00 0.00 O ATOM 301 CB CYS A 44 -1.480 -0.546 -1.744 1.00 0.00 C ATOM 302 SG CYS A 44 -2.801 -0.947 -0.603 1.00 0.00 S ATOM 0 HA CYS A 44 -0.199 -1.744 -0.556 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.156 0.480 -1.571 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.860 -0.593 -2.764 1.00 0.00 H new ATOM 307 N GLN A 45 0.569 -3.628 -2.318 1.00 0.00 N ATOM 308 CA GLN A 45 0.697 -4.913 -2.977 1.00 0.00 C ATOM 309 C GLN A 45 -0.590 -5.740 -3.043 1.00 0.00 C ATOM 310 O GLN A 45 -0.883 -6.322 -4.084 1.00 0.00 O ATOM 311 CB GLN A 45 1.796 -5.675 -2.239 1.00 0.00 C ATOM 312 CG GLN A 45 2.464 -6.721 -3.123 1.00 0.00 C ATOM 313 CD GLN A 45 3.551 -7.424 -2.341 1.00 0.00 C ATOM 314 OE1 GLN A 45 4.381 -6.776 -1.708 1.00 0.00 O ATOM 315 NE2 GLN A 45 3.525 -8.745 -2.312 1.00 0.00 N ATOM 0 H GLN A 45 1.397 -3.403 -1.767 1.00 0.00 H new ATOM 0 HA GLN A 45 0.942 -4.734 -4.024 1.00 0.00 H new ATOM 0 HB2 GLN A 45 2.547 -4.971 -1.882 1.00 0.00 H new ATOM 0 HB3 GLN A 45 1.372 -6.161 -1.361 1.00 0.00 H new ATOM 0 HG2 GLN A 45 1.726 -7.444 -3.470 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.887 -6.247 -4.009 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.822 -9.253 -2.849 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.207 -9.256 -1.752 1.00 0.00 H new ATOM 324 N HIS A 46 -1.305 -5.859 -1.919 1.00 0.00 N ATOM 325 CA HIS A 46 -2.527 -6.651 -1.829 1.00 0.00 C ATOM 326 C HIS A 46 -3.763 -5.755 -1.878 1.00 0.00 C ATOM 327 O HIS A 46 -4.358 -5.624 -2.945 1.00 0.00 O ATOM 328 CB HIS A 46 -2.507 -7.511 -0.567 1.00 0.00 C ATOM 329 CG HIS A 46 -1.602 -8.716 -0.612 1.00 0.00 C ATOM 330 ND1 HIS A 46 -1.780 -9.760 0.293 1.00 0.00 N ATOM 331 CD2 HIS A 46 -0.535 -9.013 -1.421 1.00 0.00 C ATOM 332 CE1 HIS A 46 -0.793 -10.617 0.029 1.00 0.00 C ATOM 333 NE2 HIS A 46 -0.024 -10.223 -0.997 1.00 0.00 N ATOM 0 H HIS A 46 -1.047 -5.404 -1.043 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.576 -7.317 -2.690 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.206 -6.885 0.273 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -3.523 -7.850 -0.364 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -0.164 -8.412 -2.238 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -0.630 -11.530 0.582 1.00 0.00 H new ATOM 0 HE2 HIS A 46 0.778 -10.719 -1.386 1.00 0.00 H new ATOM 341 N LEU A 47 -4.188 -5.172 -0.745 1.00 0.00 N ATOM 342 CA LEU A 47 -5.397 -4.348 -0.742 1.00 0.00 C ATOM 343 C LEU A 47 -5.312 -3.141 0.192 1.00 0.00 C ATOM 344 O LEU A 47 -4.545 -3.134 1.155 1.00 0.00 O ATOM 345 CB LEU A 47 -6.641 -5.224 -0.506 1.00 0.00 C ATOM 346 CG LEU A 47 -6.621 -6.122 0.746 1.00 0.00 C ATOM 347 CD1 LEU A 47 -6.929 -5.344 2.030 1.00 0.00 C ATOM 348 CD2 LEU A 47 -7.683 -7.217 0.585 1.00 0.00 C ATOM 0 H LEU A 47 -3.722 -5.255 0.158 1.00 0.00 H new ATOM 0 HA LEU A 47 -5.493 -3.903 -1.732 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -7.511 -4.571 -0.444 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -6.781 -5.860 -1.380 1.00 0.00 H new ATOM 0 HG LEU A 47 -5.618 -6.539 0.834 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -6.902 -6.023 2.882 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -6.185 -4.560 2.168 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -7.919 -4.895 1.955 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -7.679 -7.860 1.465 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -8.665 -6.758 0.475 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -7.460 -7.813 -0.300 1.00 0.00 H new ATOM 360 N CYS A 48 -6.093 -2.104 -0.136 1.00 0.00 N ATOM 361 CA CYS A 48 -6.170 -0.838 0.585 1.00 0.00 C ATOM 362 C CYS A 48 -7.314 -0.843 1.596 1.00 0.00 C ATOM 363 O CYS A 48 -8.163 -1.732 1.593 1.00 0.00 O ATOM 364 CB CYS A 48 -6.522 0.313 -0.366 1.00 0.00 C ATOM 365 SG CYS A 48 -5.468 0.744 -1.760 1.00 0.00 S ATOM 0 H CYS A 48 -6.712 -2.131 -0.946 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.197 -0.711 1.060 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.510 0.096 -0.772 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -6.619 1.210 0.246 1.00 0.00 H new ATOM 0 HG CYS A 48 -4.331 0.123 -1.653 1.00 0.00 H new ATOM 370 N HIS A 49 -7.359 0.225 2.393 1.00 0.00 N ATOM 371 CA HIS A 49 -8.432 0.609 3.288 1.00 0.00 C ATOM 372 C HIS A 49 -8.386 2.136 3.328 1.00 0.00 C ATOM 373 O HIS A 49 -7.363 2.699 3.708 1.00 0.00 O ATOM 374 CB HIS A 49 -8.221 0.041 4.686 1.00 0.00 C ATOM 375 CG HIS A 49 -8.440 -1.443 4.788 1.00 0.00 C ATOM 376 ND1 HIS A 49 -9.705 -1.969 5.043 1.00 0.00 N ATOM 377 CD2 HIS A 49 -7.546 -2.473 4.655 1.00 0.00 C ATOM 378 CE1 HIS A 49 -9.533 -3.293 5.028 1.00 0.00 C ATOM 379 NE2 HIS A 49 -8.258 -3.647 4.799 1.00 0.00 N ATOM 0 H HIS A 49 -6.585 0.888 2.426 1.00 0.00 H new ATOM 0 HA HIS A 49 -9.393 0.227 2.943 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -7.206 0.270 5.010 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -8.897 0.545 5.377 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -6.485 -2.383 4.472 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -10.333 -4.002 5.183 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -7.889 -4.596 4.743 1.00 0.00 H new ATOM 387 N ASN A 50 -9.449 2.811 2.883 1.00 0.00 N ATOM 388 CA ASN A 50 -9.522 4.274 2.877 1.00 0.00 C ATOM 389 C ASN A 50 -10.147 4.718 4.194 1.00 0.00 C ATOM 390 O ASN A 50 -11.012 4.016 4.717 1.00 0.00 O ATOM 391 CB ASN A 50 -10.326 4.794 1.679 1.00 0.00 C ATOM 392 CG ASN A 50 -9.637 4.514 0.346 1.00 0.00 C ATOM 393 OD1 ASN A 50 -8.646 5.147 -0.015 1.00 0.00 O ATOM 394 ND2 ASN A 50 -10.177 3.569 -0.416 1.00 0.00 N ATOM 0 H ASN A 50 -10.285 2.357 2.516 1.00 0.00 H new ATOM 0 HA ASN A 50 -8.520 4.691 2.778 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -11.312 4.330 1.679 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -10.479 5.868 1.787 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -9.770 3.353 -1.326 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -10.999 3.060 -0.091 1.00 0.00 H new ATOM 401 N TYR A 51 -9.722 5.861 4.739 1.00 0.00 N ATOM 402 CA TYR A 51 -10.200 6.359 6.022 1.00 0.00 C ATOM 403 C TYR A 51 -9.794 7.820 6.210 1.00 0.00 C ATOM 404 O TYR A 51 -9.169 8.423 5.340 1.00 0.00 O ATOM 405 CB TYR A 51 -9.664 5.483 7.174 1.00 0.00 C ATOM 406 CG TYR A 51 -8.243 5.753 7.655 1.00 0.00 C ATOM 407 CD1 TYR A 51 -7.218 6.108 6.756 1.00 0.00 C ATOM 408 CD2 TYR A 51 -7.954 5.672 9.030 1.00 0.00 C ATOM 409 CE1 TYR A 51 -5.929 6.404 7.227 1.00 0.00 C ATOM 410 CE2 TYR A 51 -6.666 5.972 9.504 1.00 0.00 C ATOM 411 CZ TYR A 51 -5.658 6.354 8.603 1.00 0.00 C ATOM 412 OH TYR A 51 -4.404 6.642 9.054 1.00 0.00 O ATOM 0 H TYR A 51 -9.032 6.467 4.296 1.00 0.00 H new ATOM 0 HA TYR A 51 -11.289 6.305 6.035 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -10.335 5.597 8.025 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -9.721 4.441 6.860 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -7.425 6.153 5.697 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -8.727 5.378 9.725 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.147 6.670 6.531 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.451 5.909 10.560 1.00 0.00 H new ATOM 0 HH TYR A 51 -4.381 6.563 10.031 1.00 0.00 H new ATOM 422 N VAL A 52 -10.127 8.398 7.363 1.00 0.00 N ATOM 423 CA VAL A 52 -9.716 9.757 7.668 1.00 0.00 C ATOM 424 C VAL A 52 -8.197 9.800 7.762 1.00 0.00 C ATOM 425 O VAL A 52 -7.578 8.898 8.319 1.00 0.00 O ATOM 426 CB VAL A 52 -10.397 10.277 8.932 1.00 0.00 C ATOM 427 CG1 VAL A 52 -11.898 10.305 8.654 1.00 0.00 C ATOM 428 CG2 VAL A 52 -10.074 9.434 10.170 1.00 0.00 C ATOM 0 H VAL A 52 -10.677 7.946 8.094 1.00 0.00 H new ATOM 0 HA VAL A 52 -10.033 10.425 6.867 1.00 0.00 H new ATOM 0 HB VAL A 52 -10.024 11.275 9.163 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -12.424 10.672 9.535 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -12.099 10.965 7.810 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -12.243 9.298 8.418 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -10.585 9.851 11.038 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -10.408 8.409 10.010 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -8.998 9.441 10.345 1.00 0.00 H new ATOM 438 N GLY A 53 -7.599 10.835 7.180 1.00 0.00 N ATOM 439 CA GLY A 53 -6.159 10.916 7.044 1.00 0.00 C ATOM 440 C GLY A 53 -5.762 10.378 5.669 1.00 0.00 C ATOM 441 O GLY A 53 -4.641 10.633 5.237 1.00 0.00 O ATOM 0 H GLY A 53 -8.101 11.634 6.793 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -5.827 11.948 7.155 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -5.673 10.338 7.830 1.00 0.00 H new ATOM 445 N GLY A 54 -6.659 9.653 4.979 1.00 0.00 N ATOM 446 CA GLY A 54 -6.393 9.179 3.625 1.00 0.00 C ATOM 447 C GLY A 54 -6.669 7.698 3.444 1.00 0.00 C ATOM 448 O GLY A 54 -7.796 7.280 3.183 1.00 0.00 O ATOM 0 H GLY A 54 -7.573 9.386 5.344 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -7.005 9.744 2.922 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.352 9.381 3.375 1.00 0.00 H new ATOM 452 N TYR A 55 -5.614 6.893 3.536 1.00 0.00 N ATOM 453 CA TYR A 55 -5.716 5.455 3.377 1.00 0.00 C ATOM 454 C TYR A 55 -4.544 4.742 4.027 1.00 0.00 C ATOM 455 O TYR A 55 -3.554 5.359 4.415 1.00 0.00 O ATOM 456 CB TYR A 55 -5.836 5.063 1.892 1.00 0.00 C ATOM 457 CG TYR A 55 -4.534 4.853 1.127 1.00 0.00 C ATOM 458 CD1 TYR A 55 -3.590 5.889 0.997 1.00 0.00 C ATOM 459 CD2 TYR A 55 -4.272 3.604 0.531 1.00 0.00 C ATOM 460 CE1 TYR A 55 -2.435 5.697 0.216 1.00 0.00 C ATOM 461 CE2 TYR A 55 -3.134 3.422 -0.272 1.00 0.00 C ATOM 462 CZ TYR A 55 -2.228 4.478 -0.449 1.00 0.00 C ATOM 463 OH TYR A 55 -1.128 4.297 -1.236 1.00 0.00 O ATOM 0 H TYR A 55 -4.667 7.224 3.723 1.00 0.00 H new ATOM 0 HA TYR A 55 -6.627 5.137 3.885 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -6.418 4.144 1.830 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -6.408 5.838 1.382 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.752 6.832 1.497 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -4.951 2.780 0.693 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -1.706 6.489 0.128 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -2.957 2.471 -0.752 1.00 0.00 H new ATOM 0 HH TYR A 55 -0.447 3.799 -0.737 1.00 0.00 H new ATOM 473 N PHE A 56 -4.696 3.428 4.122 1.00 0.00 N ATOM 474 CA PHE A 56 -3.710 2.466 4.550 1.00 0.00 C ATOM 475 C PHE A 56 -3.987 1.217 3.726 1.00 0.00 C ATOM 476 O PHE A 56 -4.816 1.234 2.815 1.00 0.00 O ATOM 477 CB PHE A 56 -3.760 2.221 6.065 1.00 0.00 C ATOM 478 CG PHE A 56 -5.081 1.720 6.618 1.00 0.00 C ATOM 479 CD1 PHE A 56 -6.157 2.610 6.788 1.00 0.00 C ATOM 480 CD2 PHE A 56 -5.214 0.382 7.035 1.00 0.00 C ATOM 481 CE1 PHE A 56 -7.360 2.165 7.360 1.00 0.00 C ATOM 482 CE2 PHE A 56 -6.415 -0.061 7.614 1.00 0.00 C ATOM 483 CZ PHE A 56 -7.485 0.833 7.789 1.00 0.00 C ATOM 0 H PHE A 56 -5.581 2.981 3.882 1.00 0.00 H new ATOM 0 HA PHE A 56 -2.693 2.821 4.382 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -2.985 1.499 6.321 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -3.507 3.153 6.571 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -6.058 3.640 6.477 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -4.391 -0.306 6.910 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -8.190 2.847 7.470 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -6.516 -1.090 7.925 1.00 0.00 H new ATOM 0 HZ PHE A 56 -8.401 0.497 8.252 1.00 0.00 H new ATOM 493 N CYS A 57 -3.286 0.140 4.052 1.00 0.00 N ATOM 494 CA CYS A 57 -3.342 -1.125 3.346 1.00 0.00 C ATOM 495 C CYS A 57 -3.336 -2.278 4.328 1.00 0.00 C ATOM 496 O CYS A 57 -3.130 -2.095 5.527 1.00 0.00 O ATOM 497 CB CYS A 57 -2.159 -1.233 2.376 1.00 0.00 C ATOM 498 SG CYS A 57 -2.169 0.046 1.103 1.00 0.00 S ATOM 0 H CYS A 57 -2.642 0.126 4.843 1.00 0.00 H new ATOM 0 HA CYS A 57 -4.268 -1.171 2.774 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -1.228 -1.169 2.939 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -2.176 -2.213 1.899 1.00 0.00 H new ATOM 503 N SER A 58 -3.588 -3.466 3.795 1.00 0.00 N ATOM 504 CA SER A 58 -3.545 -4.728 4.499 1.00 0.00 C ATOM 505 C SER A 58 -3.237 -5.793 3.457 1.00 0.00 C ATOM 506 O SER A 58 -2.884 -5.471 2.319 1.00 0.00 O ATOM 507 CB SER A 58 -4.845 -5.000 5.263 1.00 0.00 C ATOM 508 OG SER A 58 -4.732 -6.155 6.073 1.00 0.00 O ATOM 0 H SER A 58 -3.839 -3.574 2.812 1.00 0.00 H new ATOM 0 HA SER A 58 -2.773 -4.723 5.268 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.091 -4.139 5.885 1.00 0.00 H new ATOM 0 HB3 SER A 58 -5.665 -5.127 4.556 1.00 0.00 H new ATOM 0 HG SER A 58 -5.575 -6.304 6.550 1.00 0.00 H new ATOM 514 N CYS A 59 -3.398 -7.052 3.850 1.00 0.00 N ATOM 515 CA CYS A 59 -2.990 -8.179 3.030 1.00 0.00 C ATOM 516 C CYS A 59 -3.933 -9.362 3.171 1.00 0.00 C ATOM 517 O CYS A 59 -4.711 -9.451 4.120 1.00 0.00 O ATOM 518 CB CYS A 59 -1.581 -8.634 3.452 1.00 0.00 C ATOM 519 SG CYS A 59 -0.324 -7.350 3.669 1.00 0.00 S ATOM 0 H CYS A 59 -3.814 -7.316 4.743 1.00 0.00 H new ATOM 0 HA CYS A 59 -3.005 -7.847 1.992 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -1.670 -9.181 4.391 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.217 -9.340 2.705 1.00 0.00 H new ATOM 524 N ARG A 60 -3.838 -10.283 2.213 1.00 0.00 N ATOM 525 CA ARG A 60 -4.519 -11.565 2.254 1.00 0.00 C ATOM 526 C ARG A 60 -3.917 -12.307 3.461 1.00 0.00 C ATOM 527 O ARG A 60 -2.700 -12.234 3.639 1.00 0.00 O ATOM 528 CB ARG A 60 -4.245 -12.265 0.910 1.00 0.00 C ATOM 529 CG ARG A 60 -4.963 -13.600 0.660 1.00 0.00 C ATOM 530 CD ARG A 60 -4.334 -14.763 1.433 1.00 0.00 C ATOM 531 NE ARG A 60 -4.721 -16.065 0.882 1.00 0.00 N ATOM 532 CZ ARG A 60 -4.312 -17.234 1.398 1.00 0.00 C ATOM 533 NH1 ARG A 60 -3.523 -17.255 2.479 1.00 0.00 N ATOM 534 NH2 ARG A 60 -4.699 -18.378 0.826 1.00 0.00 N ATOM 0 H ARG A 60 -3.274 -10.151 1.374 1.00 0.00 H new ATOM 0 HA ARG A 60 -5.601 -11.509 2.376 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -4.518 -11.578 0.109 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -3.172 -12.437 0.830 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -6.010 -13.504 0.946 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -4.943 -13.825 -0.406 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -3.248 -14.668 1.410 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -4.636 -14.708 2.479 1.00 0.00 H new ATOM 0 HE ARG A 60 -5.332 -16.083 0.065 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -3.230 -16.380 2.914 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -3.214 -18.146 2.868 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -5.301 -18.358 0.003 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -4.392 -19.271 1.212 1.00 0.00 H new ATOM 548 N PRO A 61 -4.713 -12.976 4.316 1.00 0.00 N ATOM 549 CA PRO A 61 -4.196 -13.687 5.477 1.00 0.00 C ATOM 550 C PRO A 61 -2.984 -14.571 5.167 1.00 0.00 C ATOM 551 O PRO A 61 -2.762 -14.999 4.034 1.00 0.00 O ATOM 552 CB PRO A 61 -5.358 -14.504 6.031 1.00 0.00 C ATOM 553 CG PRO A 61 -6.582 -13.689 5.609 1.00 0.00 C ATOM 554 CD PRO A 61 -6.166 -13.045 4.284 1.00 0.00 C ATOM 0 HA PRO A 61 -3.822 -12.970 6.208 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -5.379 -15.510 5.613 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -5.297 -14.610 7.114 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.460 -14.324 5.485 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -6.836 -12.936 6.355 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -6.511 -13.637 3.436 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.602 -12.052 4.178 1.00 0.00 H new ATOM 562 N GLY A 62 -2.187 -14.854 6.192 1.00 0.00 N ATOM 563 CA GLY A 62 -0.928 -15.566 6.036 1.00 0.00 C ATOM 564 C GLY A 62 0.174 -14.551 5.725 1.00 0.00 C ATOM 565 O GLY A 62 1.221 -14.563 6.369 1.00 0.00 O ATOM 0 H GLY A 62 -2.398 -14.595 7.156 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.689 -16.116 6.946 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -1.005 -16.298 5.232 1.00 0.00 H new ATOM 569 N TYR A 63 -0.051 -13.672 4.740 1.00 0.00 N ATOM 570 CA TYR A 63 0.874 -12.601 4.423 1.00 0.00 C ATOM 571 C TYR A 63 0.772 -11.505 5.483 1.00 0.00 C ATOM 572 O TYR A 63 -0.136 -11.509 6.314 1.00 0.00 O ATOM 573 CB TYR A 63 0.639 -12.057 3.009 1.00 0.00 C ATOM 574 CG TYR A 63 1.213 -12.904 1.889 1.00 0.00 C ATOM 575 CD1 TYR A 63 0.701 -14.190 1.631 1.00 0.00 C ATOM 576 CD2 TYR A 63 2.182 -12.356 1.026 1.00 0.00 C ATOM 577 CE1 TYR A 63 1.190 -14.940 0.548 1.00 0.00 C ATOM 578 CE2 TYR A 63 2.669 -13.105 -0.057 1.00 0.00 C ATOM 579 CZ TYR A 63 2.178 -14.398 -0.294 1.00 0.00 C ATOM 580 OH TYR A 63 2.656 -15.117 -1.346 1.00 0.00 O ATOM 0 H TYR A 63 -0.881 -13.692 4.147 1.00 0.00 H new ATOM 0 HA TYR A 63 1.890 -12.996 4.435 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -0.434 -11.952 2.851 1.00 0.00 H new ATOM 0 HB3 TYR A 63 1.070 -11.058 2.945 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -0.069 -14.601 2.267 1.00 0.00 H new ATOM 0 HD2 TYR A 63 2.552 -11.356 1.198 1.00 0.00 H new ATOM 0 HE1 TYR A 63 0.807 -15.933 0.362 1.00 0.00 H new ATOM 0 HE2 TYR A 63 3.422 -12.686 -0.708 1.00 0.00 H new ATOM 0 HH TYR A 63 3.332 -14.591 -1.822 1.00 0.00 H new ATOM 590 N GLU A 64 1.708 -10.557 5.437 1.00 0.00 N ATOM 591 CA GLU A 64 1.846 -9.502 6.424 1.00 0.00 C ATOM 592 C GLU A 64 2.365 -8.255 5.735 1.00 0.00 C ATOM 593 O GLU A 64 3.266 -8.343 4.899 1.00 0.00 O ATOM 594 CB GLU A 64 2.869 -9.937 7.481 1.00 0.00 C ATOM 595 CG GLU A 64 2.342 -10.994 8.463 1.00 0.00 C ATOM 596 CD GLU A 64 1.156 -10.515 9.298 1.00 0.00 C ATOM 597 OE1 GLU A 64 1.028 -9.282 9.468 1.00 0.00 O ATOM 598 OE2 GLU A 64 0.400 -11.393 9.767 1.00 0.00 O ATOM 0 H GLU A 64 2.404 -10.506 4.693 1.00 0.00 H new ATOM 0 HA GLU A 64 0.882 -9.304 6.893 1.00 0.00 H new ATOM 0 HB2 GLU A 64 3.751 -10.332 6.977 1.00 0.00 H new ATOM 0 HB3 GLU A 64 3.189 -9.060 8.044 1.00 0.00 H new ATOM 0 HG2 GLU A 64 2.047 -11.882 7.904 1.00 0.00 H new ATOM 0 HG3 GLU A 64 3.150 -11.292 9.132 1.00 0.00 H new ATOM 605 N LEU A 65 1.809 -7.097 6.095 1.00 0.00 N ATOM 606 CA LEU A 65 2.233 -5.825 5.546 1.00 0.00 C ATOM 607 C LEU A 65 3.551 -5.459 6.226 1.00 0.00 C ATOM 608 O LEU A 65 3.615 -5.386 7.451 1.00 0.00 O ATOM 609 CB LEU A 65 1.145 -4.768 5.780 1.00 0.00 C ATOM 610 CG LEU A 65 1.343 -3.518 4.908 1.00 0.00 C ATOM 611 CD1 LEU A 65 0.915 -3.752 3.454 1.00 0.00 C ATOM 612 CD2 LEU A 65 0.491 -2.383 5.480 1.00 0.00 C ATOM 0 H LEU A 65 1.053 -7.023 6.776 1.00 0.00 H new ATOM 0 HA LEU A 65 2.386 -5.881 4.468 1.00 0.00 H new ATOM 0 HB2 LEU A 65 0.168 -5.203 5.569 1.00 0.00 H new ATOM 0 HB3 LEU A 65 1.144 -4.478 6.831 1.00 0.00 H new ATOM 0 HG LEU A 65 2.405 -3.271 4.916 1.00 0.00 H new ATOM 0 HD11 LEU A 65 1.073 -2.841 2.877 1.00 0.00 H new ATOM 0 HD12 LEU A 65 1.508 -4.560 3.026 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -0.141 -4.021 3.424 1.00 0.00 H new ATOM 0 HD21 LEU A 65 0.621 -1.488 4.871 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -0.559 -2.677 5.473 1.00 0.00 H new ATOM 0 HD23 LEU A 65 0.803 -2.174 6.503 1.00 0.00 H new ATOM 624 N GLN A 66 4.609 -5.273 5.440 1.00 0.00 N ATOM 625 CA GLN A 66 5.929 -4.974 5.966 1.00 0.00 C ATOM 626 C GLN A 66 5.987 -3.542 6.506 1.00 0.00 C ATOM 627 O GLN A 66 5.079 -2.741 6.288 1.00 0.00 O ATOM 628 CB GLN A 66 6.978 -5.197 4.870 1.00 0.00 C ATOM 629 CG GLN A 66 6.869 -6.567 4.188 1.00 0.00 C ATOM 630 CD GLN A 66 7.047 -7.743 5.145 1.00 0.00 C ATOM 631 OE1 GLN A 66 8.176 -8.120 5.440 1.00 0.00 O ATOM 632 NE2 GLN A 66 5.952 -8.351 5.592 1.00 0.00 N ATOM 0 H GLN A 66 4.570 -5.326 4.422 1.00 0.00 H new ATOM 0 HA GLN A 66 6.144 -5.644 6.798 1.00 0.00 H new ATOM 0 HB2 GLN A 66 6.876 -4.416 4.117 1.00 0.00 H new ATOM 0 HB3 GLN A 66 7.973 -5.094 5.304 1.00 0.00 H new ATOM 0 HG2 GLN A 66 5.895 -6.647 3.705 1.00 0.00 H new ATOM 0 HG3 GLN A 66 7.621 -6.633 3.401 1.00 0.00 H new ATOM 0 HE21 GLN A 66 5.031 -8.005 5.323 1.00 0.00 H new ATOM 0 HE22 GLN A 66 6.033 -9.163 6.204 1.00 0.00 H new ATOM 641 N GLU A 67 7.097 -3.204 7.170 1.00 0.00 N ATOM 642 CA GLU A 67 7.344 -1.895 7.770 1.00 0.00 C ATOM 643 C GLU A 67 7.155 -0.719 6.805 1.00 0.00 C ATOM 644 O GLU A 67 6.841 0.388 7.237 1.00 0.00 O ATOM 645 CB GLU A 67 8.733 -1.865 8.432 1.00 0.00 C ATOM 646 CG GLU A 67 9.918 -1.852 7.448 1.00 0.00 C ATOM 647 CD GLU A 67 9.909 -3.032 6.482 1.00 0.00 C ATOM 648 OE1 GLU A 67 9.815 -4.172 6.987 1.00 0.00 O ATOM 649 OE2 GLU A 67 9.927 -2.772 5.260 1.00 0.00 O ATOM 0 H GLU A 67 7.870 -3.855 7.307 1.00 0.00 H new ATOM 0 HA GLU A 67 6.579 -1.758 8.535 1.00 0.00 H new ATOM 0 HB2 GLU A 67 8.798 -0.982 9.068 1.00 0.00 H new ATOM 0 HB3 GLU A 67 8.829 -2.734 9.082 1.00 0.00 H new ATOM 0 HG2 GLU A 67 9.898 -0.923 6.877 1.00 0.00 H new ATOM 0 HG3 GLU A 67 10.851 -1.860 8.012 1.00 0.00 H new ATOM 656 N ASP A 68 7.347 -0.961 5.506 1.00 0.00 N ATOM 657 CA ASP A 68 7.181 0.044 4.460 1.00 0.00 C ATOM 658 C ASP A 68 5.718 0.479 4.335 1.00 0.00 C ATOM 659 O ASP A 68 5.429 1.511 3.737 1.00 0.00 O ATOM 660 CB ASP A 68 7.720 -0.476 3.116 1.00 0.00 C ATOM 661 CG ASP A 68 6.742 -1.366 2.345 1.00 0.00 C ATOM 662 OD1 ASP A 68 6.015 -2.153 2.991 1.00 0.00 O ATOM 663 OD2 ASP A 68 6.720 -1.251 1.101 1.00 0.00 O ATOM 0 H ASP A 68 7.626 -1.875 5.149 1.00 0.00 H new ATOM 0 HA ASP A 68 7.762 0.922 4.742 1.00 0.00 H new ATOM 0 HB2 ASP A 68 7.987 0.376 2.491 1.00 0.00 H new ATOM 0 HB3 ASP A 68 8.637 -1.037 3.298 1.00 0.00 H new ATOM 668 N ARG A 69 4.807 -0.340 4.865 1.00 0.00 N ATOM 669 CA ARG A 69 3.374 -0.149 4.861 1.00 0.00 C ATOM 670 C ARG A 69 2.815 -0.028 3.457 1.00 0.00 C ATOM 671 O ARG A 69 1.969 0.816 3.170 1.00 0.00 O ATOM 672 CB ARG A 69 2.967 1.015 5.755 1.00 0.00 C ATOM 673 CG ARG A 69 3.239 0.597 7.198 1.00 0.00 C ATOM 674 CD ARG A 69 2.870 1.670 8.230 1.00 0.00 C ATOM 675 NE ARG A 69 3.220 3.036 7.813 1.00 0.00 N ATOM 676 CZ ARG A 69 4.450 3.548 7.644 1.00 0.00 C ATOM 677 NH1 ARG A 69 5.552 2.794 7.735 1.00 0.00 N ATOM 678 NH2 ARG A 69 4.572 4.851 7.369 1.00 0.00 N ATOM 0 H ARG A 69 5.078 -1.204 5.335 1.00 0.00 H new ATOM 0 HA ARG A 69 2.926 -1.047 5.285 1.00 0.00 H new ATOM 0 HB2 ARG A 69 3.534 1.911 5.501 1.00 0.00 H new ATOM 0 HB3 ARG A 69 1.913 1.255 5.617 1.00 0.00 H new ATOM 0 HG2 ARG A 69 2.678 -0.312 7.416 1.00 0.00 H new ATOM 0 HG3 ARG A 69 4.296 0.352 7.303 1.00 0.00 H new ATOM 0 HD2 ARG A 69 1.798 1.622 8.424 1.00 0.00 H new ATOM 0 HD3 ARG A 69 3.374 1.446 9.170 1.00 0.00 H new ATOM 0 HE ARG A 69 2.439 3.667 7.631 1.00 0.00 H new ATOM 0 HH11 ARG A 69 5.473 1.798 7.938 1.00 0.00 H new ATOM 0 HH12 ARG A 69 6.471 3.216 7.601 1.00 0.00 H new ATOM 0 HH21 ARG A 69 3.740 5.436 7.291 1.00 0.00 H new ATOM 0 HH22 ARG A 69 5.497 5.260 7.237 1.00 0.00 H new ATOM 692 N HIS A 70 3.267 -0.933 2.597 1.00 0.00 N ATOM 693 CA HIS A 70 2.800 -0.986 1.228 1.00 0.00 C ATOM 694 C HIS A 70 3.033 -2.368 0.626 1.00 0.00 C ATOM 695 O HIS A 70 2.205 -2.850 -0.147 1.00 0.00 O ATOM 696 CB HIS A 70 3.497 0.102 0.391 1.00 0.00 C ATOM 697 CG HIS A 70 2.712 1.375 0.165 1.00 0.00 C ATOM 698 ND1 HIS A 70 3.367 2.560 -0.167 1.00 0.00 N ATOM 699 CD2 HIS A 70 1.358 1.600 0.115 1.00 0.00 C ATOM 700 CE1 HIS A 70 2.395 3.453 -0.368 1.00 0.00 C ATOM 701 NE2 HIS A 70 1.170 2.925 -0.226 1.00 0.00 N ATOM 0 H HIS A 70 3.961 -1.642 2.832 1.00 0.00 H new ATOM 0 HA HIS A 70 1.726 -0.798 1.219 1.00 0.00 H new ATOM 0 HB2 HIS A 70 4.436 0.361 0.879 1.00 0.00 H new ATOM 0 HB3 HIS A 70 3.749 -0.322 -0.581 1.00 0.00 H new ATOM 0 HD1 HIS A 70 4.373 2.712 -0.241 1.00 0.00 H new ATOM 0 HD2 HIS A 70 0.582 0.874 0.307 1.00 0.00 H new ATOM 0 HE1 HIS A 70 2.575 4.488 -0.618 1.00 0.00 H new ATOM 709 N SER A 71 4.160 -2.993 0.971 1.00 0.00 N ATOM 710 CA SER A 71 4.519 -4.320 0.493 1.00 0.00 C ATOM 711 C SER A 71 3.996 -5.364 1.472 1.00 0.00 C ATOM 712 O SER A 71 4.084 -5.155 2.681 1.00 0.00 O ATOM 713 CB SER A 71 6.040 -4.442 0.340 1.00 0.00 C ATOM 714 OG SER A 71 6.393 -5.731 -0.136 1.00 0.00 O ATOM 0 H SER A 71 4.853 -2.584 1.597 1.00 0.00 H new ATOM 0 HA SER A 71 4.068 -4.485 -0.485 1.00 0.00 H new ATOM 0 HB2 SER A 71 6.403 -3.681 -0.351 1.00 0.00 H new ATOM 0 HB3 SER A 71 6.523 -4.258 1.300 1.00 0.00 H new ATOM 0 HG SER A 71 5.673 -6.079 -0.703 1.00 0.00 H new ATOM 720 N CYS A 72 3.471 -6.482 0.961 1.00 0.00 N ATOM 721 CA CYS A 72 3.043 -7.610 1.779 1.00 0.00 C ATOM 722 C CYS A 72 3.965 -8.778 1.477 1.00 0.00 C ATOM 723 O CYS A 72 4.189 -9.082 0.306 1.00 0.00 O ATOM 724 CB CYS A 72 1.615 -8.076 1.495 1.00 0.00 C ATOM 725 SG CYS A 72 0.291 -6.881 1.745 1.00 0.00 S ATOM 0 H CYS A 72 3.332 -6.626 -0.039 1.00 0.00 H new ATOM 0 HA CYS A 72 3.080 -7.280 2.817 1.00 0.00 H new ATOM 0 HB2 CYS A 72 1.571 -8.417 0.461 1.00 0.00 H new ATOM 0 HB3 CYS A 72 1.411 -8.942 2.125 1.00 0.00 H new ATOM 730 N GLN A 73 4.481 -9.450 2.502 1.00 0.00 N ATOM 731 CA GLN A 73 5.289 -10.649 2.306 1.00 0.00 C ATOM 732 C GLN A 73 4.673 -11.780 3.113 1.00 0.00 C ATOM 733 O GLN A 73 3.785 -11.554 3.932 1.00 0.00 O ATOM 734 CB GLN A 73 6.758 -10.417 2.669 1.00 0.00 C ATOM 735 CG GLN A 73 7.363 -9.227 1.906 1.00 0.00 C ATOM 736 CD GLN A 73 7.390 -9.449 0.395 1.00 0.00 C ATOM 737 OE1 GLN A 73 7.546 -10.574 -0.071 1.00 0.00 O ATOM 738 NE2 GLN A 73 7.245 -8.389 -0.395 1.00 0.00 N ATOM 0 H GLN A 73 4.354 -9.184 3.478 1.00 0.00 H new ATOM 0 HA GLN A 73 5.288 -10.917 1.250 1.00 0.00 H new ATOM 0 HB2 GLN A 73 6.842 -10.240 3.741 1.00 0.00 H new ATOM 0 HB3 GLN A 73 7.332 -11.317 2.449 1.00 0.00 H new ATOM 0 HG2 GLN A 73 6.787 -8.328 2.127 1.00 0.00 H new ATOM 0 HG3 GLN A 73 8.378 -9.051 2.262 1.00 0.00 H new ATOM 0 HE21 GLN A 73 7.117 -7.463 0.013 1.00 0.00 H new ATOM 0 HE22 GLN A 73 7.262 -8.502 -1.409 1.00 0.00 H new ATOM 747 N ALA A 74 5.132 -13.004 2.865 1.00 0.00 N ATOM 748 CA ALA A 74 4.629 -14.207 3.519 1.00 0.00 C ATOM 749 C ALA A 74 5.374 -14.437 4.831 1.00 0.00 C ATOM 750 O ALA A 74 5.881 -15.525 5.094 1.00 0.00 O ATOM 751 CB ALA A 74 4.763 -15.382 2.565 1.00 0.00 C ATOM 0 H ALA A 74 5.876 -13.190 2.193 1.00 0.00 H new ATOM 0 HA ALA A 74 3.574 -14.093 3.767 1.00 0.00 H new ATOM 0 HB1 ALA A 74 4.389 -16.286 3.046 1.00 0.00 H new ATOM 0 HB2 ALA A 74 4.184 -15.186 1.662 1.00 0.00 H new ATOM 0 HB3 ALA A 74 5.812 -15.519 2.301 1.00 0.00 H new ATOM 757 N GLU A 75 5.429 -13.370 5.618 1.00 0.00 N ATOM 758 CA GLU A 75 6.115 -13.212 6.891 1.00 0.00 C ATOM 759 C GLU A 75 5.973 -11.736 7.261 1.00 0.00 C ATOM 760 O GLU A 75 5.796 -11.450 8.463 1.00 0.00 O ATOM 761 CB GLU A 75 7.601 -13.596 6.771 1.00 0.00 C ATOM 762 CG GLU A 75 8.344 -13.444 8.106 1.00 0.00 C ATOM 763 CD GLU A 75 9.780 -13.946 8.003 1.00 0.00 C ATOM 764 OE1 GLU A 75 10.597 -13.218 7.399 1.00 0.00 O ATOM 765 OE2 GLU A 75 10.036 -15.053 8.525 1.00 0.00 O ATOM 766 OXT GLU A 75 6.022 -10.915 6.317 1.00 0.00 O ATOM 0 H GLU A 75 4.947 -12.511 5.354 1.00 0.00 H new ATOM 0 HA GLU A 75 5.686 -13.863 7.653 1.00 0.00 H new ATOM 0 HB2 GLU A 75 7.682 -14.627 6.426 1.00 0.00 H new ATOM 0 HB3 GLU A 75 8.078 -12.969 6.017 1.00 0.00 H new ATOM 0 HG2 GLU A 75 8.344 -12.396 8.407 1.00 0.00 H new ATOM 0 HG3 GLU A 75 7.818 -13.999 8.883 1.00 0.00 H new