USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 381 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 21 THR OG1 : rot 102:sc= 0.133 USER MOD Set 1.2: A 24 GLN : amide:sc= -0.46 K(o=-0.33,f=-2.3!) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 61:sc=-0.00473 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 21:sc= 0.0312 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.366 USER MOD Single : A 40 GLN : amide:sc= -2.18! C(o=-2.2!,f=-2.1!) USER MOD Single : A 50 THR OG1 : rot -93:sc= 0.489 USER MOD Single : A 51 LYS NZ :NH3+ -115:sc= 1.27 (180deg=-0.266) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 80:sc= 0.369 USER MOD ----------------------------------------------------------------- ATOM 285 N THR A 21 -9.827 0.593 4.640 1.00 0.00 N ATOM 286 CA THR A 21 -10.506 0.302 5.896 1.00 0.00 C ATOM 287 C THR A 21 -9.571 0.494 7.084 1.00 0.00 C ATOM 288 O THR A 21 -8.385 0.173 7.010 1.00 0.00 O ATOM 289 CB THR A 21 -11.055 -1.137 5.917 1.00 0.00 C ATOM 290 OG1 THR A 21 -11.958 -1.334 4.824 1.00 0.00 O ATOM 291 CG2 THR A 21 -11.769 -1.424 7.229 1.00 0.00 C ATOM 0 HA THR A 21 -11.338 1.002 5.975 1.00 0.00 H new ATOM 0 HB THR A 21 -10.214 -1.824 5.821 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.505 -1.831 4.111 1.00 0.00 H new ATOM 0 HG21 THR A 21 -12.148 -2.446 7.221 1.00 0.00 H new ATOM 0 HG22 THR A 21 -11.071 -1.303 8.057 1.00 0.00 H new ATOM 0 HG23 THR A 21 -12.600 -0.729 7.350 1.00 0.00 H new ATOM 299 N GLN A 22 -10.112 1.020 8.179 1.00 0.00 N ATOM 300 CA GLN A 22 -9.323 1.255 9.383 1.00 0.00 C ATOM 301 C GLN A 22 -8.337 0.116 9.618 1.00 0.00 C ATOM 302 O GLN A 22 -7.129 0.332 9.679 1.00 0.00 O ATOM 303 CB GLN A 22 -10.242 1.410 10.596 1.00 0.00 C ATOM 304 CG GLN A 22 -11.045 2.700 10.591 1.00 0.00 C ATOM 305 CD GLN A 22 -10.302 3.853 11.239 1.00 0.00 C ATOM 306 OE1 GLN A 22 -9.570 4.587 10.573 1.00 0.00 O ATOM 307 NE2 GLN A 22 -10.485 4.016 12.543 1.00 0.00 N ATOM 0 H GLN A 22 -11.092 1.291 8.257 1.00 0.00 H new ATOM 0 HA GLN A 22 -8.758 2.176 9.244 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.929 0.565 10.631 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.641 1.370 11.504 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -11.294 2.965 9.563 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.987 2.539 11.115 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -11.101 3.384 13.055 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -10.010 4.774 13.034 1.00 0.00 H new ATOM 316 N GLY A 23 -8.863 -1.098 9.750 1.00 0.00 N ATOM 317 CA GLY A 23 -8.013 -2.253 9.979 1.00 0.00 C ATOM 318 C GLY A 23 -6.827 -2.295 9.038 1.00 0.00 C ATOM 319 O GLY A 23 -5.678 -2.225 9.475 1.00 0.00 O ATOM 0 H GLY A 23 -9.861 -1.303 9.703 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.656 -2.239 11.009 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.601 -3.163 9.858 1.00 0.00 H new ATOM 323 N GLN A 24 -7.103 -2.409 7.743 1.00 0.00 N ATOM 324 CA GLN A 24 -6.047 -2.463 6.739 1.00 0.00 C ATOM 325 C GLN A 24 -4.973 -1.419 7.024 1.00 0.00 C ATOM 326 O GLN A 24 -3.788 -1.741 7.115 1.00 0.00 O ATOM 327 CB GLN A 24 -6.631 -2.243 5.342 1.00 0.00 C ATOM 328 CG GLN A 24 -7.617 -3.321 4.918 1.00 0.00 C ATOM 329 CD GLN A 24 -8.348 -2.970 3.637 1.00 0.00 C ATOM 330 OE1 GLN A 24 -9.559 -2.748 3.642 1.00 0.00 O ATOM 331 NE2 GLN A 24 -7.616 -2.920 2.531 1.00 0.00 N ATOM 0 H GLN A 24 -8.048 -2.466 7.364 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.589 -3.451 6.782 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.130 -1.274 5.314 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.816 -2.203 4.619 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.085 -4.262 4.782 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.343 -3.478 5.715 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.615 -3.111 2.573 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.054 -2.690 1.639 1.00 0.00 H new ATOM 340 N VAL A 25 -5.393 -0.167 7.161 1.00 0.00 N ATOM 341 CA VAL A 25 -4.466 0.926 7.435 1.00 0.00 C ATOM 342 C VAL A 25 -3.669 0.661 8.708 1.00 0.00 C ATOM 343 O VAL A 25 -2.451 0.845 8.740 1.00 0.00 O ATOM 344 CB VAL A 25 -5.207 2.268 7.576 1.00 0.00 C ATOM 345 CG1 VAL A 25 -4.231 3.382 7.926 1.00 0.00 C ATOM 346 CG2 VAL A 25 -5.966 2.594 6.300 1.00 0.00 C ATOM 0 H VAL A 25 -6.370 0.117 7.087 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.784 0.985 6.587 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.929 2.181 8.388 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.772 4.323 8.022 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -3.737 3.150 8.870 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.484 3.472 7.138 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.484 3.546 6.418 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.266 2.662 5.468 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.694 1.808 6.098 1.00 0.00 H new ATOM 356 N LYS A 26 -4.361 0.228 9.755 1.00 0.00 N ATOM 357 CA LYS A 26 -3.718 -0.064 11.031 1.00 0.00 C ATOM 358 C LYS A 26 -2.639 -1.128 10.865 1.00 0.00 C ATOM 359 O LYS A 26 -1.585 -1.062 11.498 1.00 0.00 O ATOM 360 CB LYS A 26 -4.756 -0.529 12.054 1.00 0.00 C ATOM 361 CG LYS A 26 -4.155 -0.948 13.383 1.00 0.00 C ATOM 362 CD LYS A 26 -3.667 0.251 14.179 1.00 0.00 C ATOM 363 CE LYS A 26 -3.386 -0.117 15.629 1.00 0.00 C ATOM 364 NZ LYS A 26 -2.990 1.071 16.435 1.00 0.00 N ATOM 0 H LYS A 26 -5.369 0.071 9.746 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.248 0.851 11.391 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.470 0.276 12.226 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.314 -1.367 11.637 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.899 -1.493 13.964 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.324 -1.632 13.208 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.761 0.648 13.721 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.416 1.042 14.142 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.274 -0.573 16.067 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.592 -0.863 15.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.807 0.779 17.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.128 1.492 16.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.758 1.772 16.420 1.00 0.00 H new ATOM 378 N ILE A 27 -2.909 -2.110 10.011 1.00 0.00 N ATOM 379 CA ILE A 27 -1.961 -3.187 9.761 1.00 0.00 C ATOM 380 C ILE A 27 -0.713 -2.669 9.053 1.00 0.00 C ATOM 381 O ILE A 27 0.392 -3.164 9.276 1.00 0.00 O ATOM 382 CB ILE A 27 -2.591 -4.307 8.911 1.00 0.00 C ATOM 383 CG1 ILE A 27 -3.864 -4.827 9.580 1.00 0.00 C ATOM 384 CG2 ILE A 27 -1.595 -5.439 8.704 1.00 0.00 C ATOM 385 CD1 ILE A 27 -4.749 -5.630 8.651 1.00 0.00 C ATOM 0 H ILE A 27 -3.777 -2.181 9.481 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.683 -3.593 10.734 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.855 -3.899 7.935 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.589 -5.447 10.433 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.432 -3.982 9.969 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.055 -6.223 8.102 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.712 -5.058 8.191 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.304 -5.849 9.671 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -5.633 -5.967 9.192 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.054 -5.007 7.810 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -4.198 -6.495 8.281 1.00 0.00 H new ATOM 397 N LEU A 28 -0.897 -1.667 8.200 1.00 0.00 N ATOM 398 CA LEU A 28 0.212 -1.078 7.459 1.00 0.00 C ATOM 399 C LEU A 28 1.009 -0.121 8.341 1.00 0.00 C ATOM 400 O LEU A 28 2.220 -0.267 8.496 1.00 0.00 O ATOM 401 CB LEU A 28 -0.307 -0.341 6.224 1.00 0.00 C ATOM 402 CG LEU A 28 -1.112 -1.178 5.231 1.00 0.00 C ATOM 403 CD1 LEU A 28 -1.713 -0.293 4.149 1.00 0.00 C ATOM 404 CD2 LEU A 28 -0.238 -2.259 4.614 1.00 0.00 C ATOM 0 H LEU A 28 -1.805 -1.245 8.005 1.00 0.00 H new ATOM 0 HA LEU A 28 0.873 -1.884 7.141 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.930 0.490 6.557 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.545 0.090 5.698 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.927 -1.661 5.770 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.283 -0.907 3.451 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.373 0.444 4.607 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.914 0.219 3.613 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.828 -2.845 3.909 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.598 -1.796 4.090 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.143 -2.912 5.400 1.00 0.00 H new ATOM 416 N GLU A 29 0.317 0.857 8.917 1.00 0.00 N ATOM 417 CA GLU A 29 0.960 1.839 9.784 1.00 0.00 C ATOM 418 C GLU A 29 1.860 1.152 10.808 1.00 0.00 C ATOM 419 O GLU A 29 2.975 1.603 11.071 1.00 0.00 O ATOM 420 CB GLU A 29 -0.093 2.685 10.501 1.00 0.00 C ATOM 421 CG GLU A 29 -0.491 3.937 9.738 1.00 0.00 C ATOM 422 CD GLU A 29 -1.335 4.884 10.569 1.00 0.00 C ATOM 423 OE1 GLU A 29 -1.021 5.063 11.764 1.00 0.00 O ATOM 424 OE2 GLU A 29 -2.307 5.445 10.024 1.00 0.00 O ATOM 0 H GLU A 29 -0.687 0.991 8.800 1.00 0.00 H new ATOM 0 HA GLU A 29 1.575 2.489 9.162 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.981 2.076 10.672 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.290 2.973 11.480 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.408 4.455 9.404 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.045 3.652 8.844 1.00 0.00 H new ATOM 431 N ASP A 30 1.367 0.059 11.381 1.00 0.00 N ATOM 432 CA ASP A 30 2.127 -0.690 12.375 1.00 0.00 C ATOM 433 C ASP A 30 3.480 -1.117 11.818 1.00 0.00 C ATOM 434 O ASP A 30 4.499 -1.038 12.505 1.00 0.00 O ATOM 435 CB ASP A 30 1.337 -1.920 12.830 1.00 0.00 C ATOM 436 CG ASP A 30 1.793 -2.433 14.181 1.00 0.00 C ATOM 437 OD1 ASP A 30 2.962 -2.187 14.547 1.00 0.00 O ATOM 438 OD2 ASP A 30 0.981 -3.083 14.873 1.00 0.00 O ATOM 0 H ASP A 30 0.446 -0.327 11.174 1.00 0.00 H new ATOM 0 HA ASP A 30 2.298 -0.039 13.232 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.277 -1.670 12.878 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.444 -2.712 12.089 1.00 0.00 H new ATOM 443 N SER A 31 3.484 -1.570 10.569 1.00 0.00 N ATOM 444 CA SER A 31 4.713 -2.015 9.920 1.00 0.00 C ATOM 445 C SER A 31 5.613 -0.828 9.592 1.00 0.00 C ATOM 446 O SER A 31 6.768 -0.774 10.016 1.00 0.00 O ATOM 447 CB SER A 31 4.387 -2.791 8.642 1.00 0.00 C ATOM 448 OG SER A 31 5.376 -3.768 8.374 1.00 0.00 O ATOM 0 H SER A 31 2.650 -1.639 9.985 1.00 0.00 H new ATOM 0 HA SER A 31 5.243 -2.671 10.610 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.414 -3.272 8.743 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.316 -2.101 7.802 1.00 0.00 H new ATOM 0 HG SER A 31 5.408 -4.412 9.112 1.00 0.00 H new ATOM 454 N PHE A 32 5.076 0.123 8.834 1.00 0.00 N ATOM 455 CA PHE A 32 5.830 1.310 8.448 1.00 0.00 C ATOM 456 C PHE A 32 6.419 2.002 9.674 1.00 0.00 C ATOM 457 O PHE A 32 7.639 2.078 9.833 1.00 0.00 O ATOM 458 CB PHE A 32 4.933 2.283 7.680 1.00 0.00 C ATOM 459 CG PHE A 32 5.691 3.384 6.996 1.00 0.00 C ATOM 460 CD1 PHE A 32 6.239 4.424 7.729 1.00 0.00 C ATOM 461 CD2 PHE A 32 5.856 3.379 5.620 1.00 0.00 C ATOM 462 CE1 PHE A 32 6.937 5.440 7.101 1.00 0.00 C ATOM 463 CE2 PHE A 32 6.552 4.391 4.987 1.00 0.00 C ATOM 464 CZ PHE A 32 7.093 5.423 5.729 1.00 0.00 C ATOM 0 H PHE A 32 4.122 0.094 8.475 1.00 0.00 H new ATOM 0 HA PHE A 32 6.649 0.996 7.801 1.00 0.00 H new ATOM 0 HB2 PHE A 32 4.363 1.728 6.935 1.00 0.00 H new ATOM 0 HB3 PHE A 32 4.213 2.723 8.370 1.00 0.00 H new ATOM 0 HD1 PHE A 32 6.120 4.442 8.802 1.00 0.00 H new ATOM 0 HD2 PHE A 32 5.435 2.574 5.035 1.00 0.00 H new ATOM 0 HE1 PHE A 32 7.359 6.246 7.683 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.673 4.375 3.914 1.00 0.00 H new ATOM 0 HZ PHE A 32 7.637 6.215 5.237 1.00 0.00 H new ATOM 474 N LEU A 33 5.545 2.509 10.536 1.00 0.00 N ATOM 475 CA LEU A 33 5.977 3.196 11.747 1.00 0.00 C ATOM 476 C LEU A 33 7.223 2.539 12.333 1.00 0.00 C ATOM 477 O LEU A 33 8.126 3.218 12.822 1.00 0.00 O ATOM 478 CB LEU A 33 4.853 3.200 12.785 1.00 0.00 C ATOM 479 CG LEU A 33 3.744 4.230 12.569 1.00 0.00 C ATOM 480 CD1 LEU A 33 2.556 3.933 13.471 1.00 0.00 C ATOM 481 CD2 LEU A 33 4.268 5.638 12.822 1.00 0.00 C ATOM 0 H LEU A 33 4.533 2.457 10.419 1.00 0.00 H new ATOM 0 HA LEU A 33 6.222 4.224 11.482 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.401 2.208 12.806 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.293 3.370 13.767 1.00 0.00 H new ATOM 0 HG LEU A 33 3.412 4.166 11.533 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.777 4.677 13.303 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.166 2.941 13.244 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.873 3.968 14.513 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.466 6.359 12.664 1.00 0.00 H new ATOM 0 HD22 LEU A 33 4.627 5.714 13.849 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.087 5.850 12.135 1.00 0.00 H new ATOM 493 N LYS A 34 7.265 1.212 12.279 1.00 0.00 N ATOM 494 CA LYS A 34 8.400 0.460 12.800 1.00 0.00 C ATOM 495 C LYS A 34 9.583 0.523 11.837 1.00 0.00 C ATOM 496 O LYS A 34 10.691 0.897 12.223 1.00 0.00 O ATOM 497 CB LYS A 34 8.005 -0.999 13.044 1.00 0.00 C ATOM 498 CG LYS A 34 7.148 -1.197 14.281 1.00 0.00 C ATOM 499 CD LYS A 34 6.503 -2.573 14.297 1.00 0.00 C ATOM 500 CE LYS A 34 6.154 -3.009 15.712 1.00 0.00 C ATOM 501 NZ LYS A 34 7.333 -3.575 16.424 1.00 0.00 N ATOM 0 H LYS A 34 6.525 0.635 11.879 1.00 0.00 H new ATOM 0 HA LYS A 34 8.699 0.912 13.746 1.00 0.00 H new ATOM 0 HB2 LYS A 34 7.464 -1.371 12.174 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.909 -1.601 13.138 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.761 -1.071 15.174 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.374 -0.431 14.315 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.600 -2.560 13.686 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.181 -3.299 13.848 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.768 -2.156 16.270 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.359 -3.754 15.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.054 -3.860 17.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.687 -4.404 15.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.083 -2.856 16.480 1.00 0.00 H new ATOM 515 N SER A 35 9.340 0.156 10.583 1.00 0.00 N ATOM 516 CA SER A 35 10.384 0.170 9.567 1.00 0.00 C ATOM 517 C SER A 35 9.824 0.605 8.216 1.00 0.00 C ATOM 518 O SER A 35 9.144 -0.163 7.538 1.00 0.00 O ATOM 519 CB SER A 35 11.023 -1.217 9.444 1.00 0.00 C ATOM 520 OG SER A 35 12.016 -1.410 10.435 1.00 0.00 O ATOM 0 H SER A 35 8.429 -0.155 10.247 1.00 0.00 H new ATOM 0 HA SER A 35 11.144 0.888 9.873 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.255 -1.985 9.540 1.00 0.00 H new ATOM 0 HB3 SER A 35 11.465 -1.331 8.454 1.00 0.00 H new ATOM 0 HG SER A 35 11.863 -0.788 11.177 1.00 0.00 H new ATOM 526 N SER A 36 10.114 1.844 7.834 1.00 0.00 N ATOM 527 CA SER A 36 9.636 2.387 6.568 1.00 0.00 C ATOM 528 C SER A 36 9.720 1.337 5.463 1.00 0.00 C ATOM 529 O SER A 36 8.796 1.186 4.663 1.00 0.00 O ATOM 530 CB SER A 36 10.451 3.620 6.177 1.00 0.00 C ATOM 531 OG SER A 36 11.833 3.315 6.099 1.00 0.00 O ATOM 0 H SER A 36 10.678 2.492 8.384 1.00 0.00 H new ATOM 0 HA SER A 36 8.593 2.676 6.695 1.00 0.00 H new ATOM 0 HB2 SER A 36 10.104 3.999 5.216 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.291 4.412 6.908 1.00 0.00 H new ATOM 0 HG SER A 36 12.332 4.120 5.846 1.00 0.00 H new ATOM 537 N PHE A 37 10.834 0.614 5.425 1.00 0.00 N ATOM 538 CA PHE A 37 11.040 -0.421 4.418 1.00 0.00 C ATOM 539 C PHE A 37 10.901 -1.811 5.031 1.00 0.00 C ATOM 540 O PHE A 37 11.804 -2.317 5.698 1.00 0.00 O ATOM 541 CB PHE A 37 12.422 -0.270 3.777 1.00 0.00 C ATOM 542 CG PHE A 37 12.426 0.617 2.565 1.00 0.00 C ATOM 543 CD1 PHE A 37 11.982 1.927 2.647 1.00 0.00 C ATOM 544 CD2 PHE A 37 12.873 0.142 1.342 1.00 0.00 C ATOM 545 CE1 PHE A 37 11.983 2.745 1.533 1.00 0.00 C ATOM 546 CE2 PHE A 37 12.878 0.956 0.225 1.00 0.00 C ATOM 547 CZ PHE A 37 12.433 2.259 0.321 1.00 0.00 C ATOM 0 H PHE A 37 11.608 0.725 6.080 1.00 0.00 H new ATOM 0 HA PHE A 37 10.275 -0.304 3.650 1.00 0.00 H new ATOM 0 HB2 PHE A 37 13.114 0.134 4.516 1.00 0.00 H new ATOM 0 HB3 PHE A 37 12.794 -1.256 3.497 1.00 0.00 H new ATOM 0 HD1 PHE A 37 11.631 2.313 3.592 1.00 0.00 H new ATOM 0 HD2 PHE A 37 13.222 -0.877 1.261 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.632 3.764 1.610 1.00 0.00 H new ATOM 0 HE2 PHE A 37 13.230 0.573 -0.722 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.437 2.897 -0.550 1.00 0.00 H new ATOM 557 N PRO A 38 9.742 -2.445 4.802 1.00 0.00 N ATOM 558 CA PRO A 38 9.456 -3.786 5.322 1.00 0.00 C ATOM 559 C PRO A 38 10.293 -4.862 4.640 1.00 0.00 C ATOM 560 O PRO A 38 11.041 -4.583 3.702 1.00 0.00 O ATOM 561 CB PRO A 38 7.971 -3.981 5.002 1.00 0.00 C ATOM 562 CG PRO A 38 7.714 -3.089 3.837 1.00 0.00 C ATOM 563 CD PRO A 38 8.621 -1.903 4.016 1.00 0.00 C ATOM 0 HA PRO A 38 9.693 -3.871 6.383 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.751 -5.021 4.760 1.00 0.00 H new ATOM 0 HB3 PRO A 38 7.344 -3.712 5.852 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.923 -3.602 2.899 1.00 0.00 H new ATOM 0 HG3 PRO A 38 6.669 -2.780 3.805 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.957 -1.506 3.058 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.120 -1.089 4.540 1.00 0.00 H new ATOM 571 N THR A 39 10.162 -6.097 5.116 1.00 0.00 N ATOM 572 CA THR A 39 10.906 -7.216 4.552 1.00 0.00 C ATOM 573 C THR A 39 9.972 -8.216 3.880 1.00 0.00 C ATOM 574 O THR A 39 8.766 -8.209 4.120 1.00 0.00 O ATOM 575 CB THR A 39 11.728 -7.945 5.634 1.00 0.00 C ATOM 576 OG1 THR A 39 12.288 -9.148 5.095 1.00 0.00 O ATOM 577 CG2 THR A 39 10.862 -8.278 6.838 1.00 0.00 C ATOM 0 H THR A 39 9.547 -6.347 5.891 1.00 0.00 H new ATOM 0 HA THR A 39 11.585 -6.801 3.807 1.00 0.00 H new ATOM 0 HB THR A 39 12.532 -7.283 5.957 1.00 0.00 H new ATOM 0 HG1 THR A 39 12.810 -9.605 5.787 1.00 0.00 H new ATOM 0 HG21 THR A 39 11.463 -8.792 7.588 1.00 0.00 H new ATOM 0 HG22 THR A 39 10.460 -7.358 7.263 1.00 0.00 H new ATOM 0 HG23 THR A 39 10.040 -8.923 6.528 1.00 0.00 H new ATOM 585 N GLN A 40 10.538 -9.075 3.040 1.00 0.00 N ATOM 586 CA GLN A 40 9.754 -10.081 2.333 1.00 0.00 C ATOM 587 C GLN A 40 8.722 -10.717 3.259 1.00 0.00 C ATOM 588 O GLN A 40 7.519 -10.603 3.033 1.00 0.00 O ATOM 589 CB GLN A 40 10.672 -11.160 1.754 1.00 0.00 C ATOM 590 CG GLN A 40 11.460 -10.701 0.539 1.00 0.00 C ATOM 591 CD GLN A 40 12.354 -9.513 0.837 1.00 0.00 C ATOM 592 OE1 GLN A 40 13.444 -9.665 1.388 1.00 0.00 O ATOM 593 NE2 GLN A 40 11.895 -8.321 0.472 1.00 0.00 N ATOM 0 H GLN A 40 11.536 -9.095 2.832 1.00 0.00 H new ATOM 0 HA GLN A 40 9.227 -9.587 1.517 1.00 0.00 H new ATOM 0 HB2 GLN A 40 11.369 -11.485 2.527 1.00 0.00 H new ATOM 0 HB3 GLN A 40 10.071 -12.028 1.481 1.00 0.00 H new ATOM 0 HG2 GLN A 40 12.070 -11.527 0.173 1.00 0.00 H new ATOM 0 HG3 GLN A 40 10.767 -10.438 -0.260 1.00 0.00 H new ATOM 0 HE21 GLN A 40 10.985 -8.242 0.018 1.00 0.00 H new ATOM 0 HE22 GLN A 40 12.452 -7.485 0.646 1.00 0.00 H new ATOM 602 N ALA A 41 9.204 -11.385 4.303 1.00 0.00 N ATOM 603 CA ALA A 41 8.324 -12.039 5.263 1.00 0.00 C ATOM 604 C ALA A 41 7.219 -11.094 5.726 1.00 0.00 C ATOM 605 O ALA A 41 6.036 -11.413 5.627 1.00 0.00 O ATOM 606 CB ALA A 41 9.125 -12.540 6.456 1.00 0.00 C ATOM 0 H ALA A 41 10.199 -11.487 4.505 1.00 0.00 H new ATOM 0 HA ALA A 41 7.856 -12.891 4.769 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.455 -13.026 7.165 1.00 0.00 H new ATOM 0 HB2 ALA A 41 9.875 -13.254 6.117 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.619 -11.699 6.942 1.00 0.00 H new ATOM 612 N GLU A 42 7.616 -9.929 6.230 1.00 0.00 N ATOM 613 CA GLU A 42 6.658 -8.939 6.709 1.00 0.00 C ATOM 614 C GLU A 42 5.590 -8.661 5.656 1.00 0.00 C ATOM 615 O GLU A 42 4.417 -8.988 5.842 1.00 0.00 O ATOM 616 CB GLU A 42 7.376 -7.639 7.079 1.00 0.00 C ATOM 617 CG GLU A 42 6.447 -6.560 7.606 1.00 0.00 C ATOM 618 CD GLU A 42 5.707 -6.988 8.859 1.00 0.00 C ATOM 619 OE1 GLU A 42 4.929 -7.962 8.785 1.00 0.00 O ATOM 620 OE2 GLU A 42 5.905 -6.348 9.912 1.00 0.00 O ATOM 0 H GLU A 42 8.593 -9.648 6.317 1.00 0.00 H new ATOM 0 HA GLU A 42 6.171 -9.342 7.597 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.134 -7.854 7.832 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.898 -7.260 6.201 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.025 -5.661 7.819 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.724 -6.299 6.833 1.00 0.00 H new ATOM 627 N LEU A 43 6.003 -8.057 4.548 1.00 0.00 N ATOM 628 CA LEU A 43 5.082 -7.734 3.463 1.00 0.00 C ATOM 629 C LEU A 43 4.108 -8.880 3.217 1.00 0.00 C ATOM 630 O LEU A 43 2.892 -8.707 3.318 1.00 0.00 O ATOM 631 CB LEU A 43 5.861 -7.427 2.182 1.00 0.00 C ATOM 632 CG LEU A 43 6.256 -5.965 1.969 1.00 0.00 C ATOM 633 CD1 LEU A 43 7.261 -5.843 0.834 1.00 0.00 C ATOM 634 CD2 LEU A 43 5.024 -5.116 1.688 1.00 0.00 C ATOM 0 H LEU A 43 6.970 -7.781 4.376 1.00 0.00 H new ATOM 0 HA LEU A 43 4.511 -6.853 3.754 1.00 0.00 H new ATOM 0 HB2 LEU A 43 6.768 -8.031 2.179 1.00 0.00 H new ATOM 0 HB3 LEU A 43 5.261 -7.748 1.330 1.00 0.00 H new ATOM 0 HG LEU A 43 6.725 -5.598 2.882 1.00 0.00 H new ATOM 0 HD11 LEU A 43 7.530 -4.796 0.697 1.00 0.00 H new ATOM 0 HD12 LEU A 43 8.154 -6.419 1.076 1.00 0.00 H new ATOM 0 HD13 LEU A 43 6.820 -6.227 -0.086 1.00 0.00 H new ATOM 0 HD21 LEU A 43 5.323 -4.079 1.539 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.526 -5.483 0.790 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.339 -5.178 2.533 1.00 0.00 H new ATOM 646 N ASP A 44 4.647 -10.051 2.896 1.00 0.00 N ATOM 647 CA ASP A 44 3.824 -11.228 2.640 1.00 0.00 C ATOM 648 C ASP A 44 2.635 -11.278 3.594 1.00 0.00 C ATOM 649 O ASP A 44 1.521 -11.616 3.195 1.00 0.00 O ATOM 650 CB ASP A 44 4.661 -12.501 2.781 1.00 0.00 C ATOM 651 CG ASP A 44 3.924 -13.733 2.295 1.00 0.00 C ATOM 652 OD1 ASP A 44 2.745 -13.906 2.673 1.00 0.00 O ATOM 653 OD2 ASP A 44 4.525 -14.527 1.541 1.00 0.00 O ATOM 0 H ASP A 44 5.650 -10.211 2.807 1.00 0.00 H new ATOM 0 HA ASP A 44 3.445 -11.162 1.620 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.587 -12.388 2.217 1.00 0.00 H new ATOM 0 HB3 ASP A 44 4.939 -12.636 3.826 1.00 0.00 H new ATOM 658 N ARG A 45 2.880 -10.940 4.856 1.00 0.00 N ATOM 659 CA ARG A 45 1.829 -10.949 5.866 1.00 0.00 C ATOM 660 C ARG A 45 0.939 -9.716 5.736 1.00 0.00 C ATOM 661 O ARG A 45 -0.277 -9.793 5.918 1.00 0.00 O ATOM 662 CB ARG A 45 2.440 -11.003 7.268 1.00 0.00 C ATOM 663 CG ARG A 45 1.552 -11.688 8.294 1.00 0.00 C ATOM 664 CD ARG A 45 2.372 -12.344 9.392 1.00 0.00 C ATOM 665 NE ARG A 45 3.118 -13.501 8.901 1.00 0.00 N ATOM 666 CZ ARG A 45 2.565 -14.686 8.669 1.00 0.00 C ATOM 667 NH1 ARG A 45 1.270 -14.871 8.883 1.00 0.00 N ATOM 668 NH2 ARG A 45 3.308 -15.691 8.224 1.00 0.00 N ATOM 0 H ARG A 45 3.796 -10.657 5.203 1.00 0.00 H new ATOM 0 HA ARG A 45 1.217 -11.837 5.709 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.395 -11.527 7.219 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.650 -9.987 7.603 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.872 -10.958 8.733 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.937 -12.440 7.800 1.00 0.00 H new ATOM 0 HD2 ARG A 45 3.067 -11.616 9.810 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.711 -12.655 10.201 1.00 0.00 H new ATOM 0 HE ARG A 45 4.117 -13.392 8.727 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.695 -14.102 9.227 1.00 0.00 H new ATOM 0 HH12 ARG A 45 0.849 -15.782 8.704 1.00 0.00 H new ATOM 0 HH21 ARG A 45 4.305 -15.554 8.060 1.00 0.00 H new ATOM 0 HH22 ARG A 45 2.882 -16.601 8.046 1.00 0.00 H new ATOM 682 N LEU A 46 1.552 -8.581 5.420 1.00 0.00 N ATOM 683 CA LEU A 46 0.816 -7.331 5.264 1.00 0.00 C ATOM 684 C LEU A 46 -0.204 -7.436 4.135 1.00 0.00 C ATOM 685 O LEU A 46 -1.365 -7.063 4.296 1.00 0.00 O ATOM 686 CB LEU A 46 1.782 -6.178 4.990 1.00 0.00 C ATOM 687 CG LEU A 46 2.944 -6.026 5.972 1.00 0.00 C ATOM 688 CD1 LEU A 46 3.853 -4.883 5.551 1.00 0.00 C ATOM 689 CD2 LEU A 46 2.421 -5.803 7.384 1.00 0.00 C ATOM 0 H LEU A 46 2.557 -8.500 5.267 1.00 0.00 H new ATOM 0 HA LEU A 46 0.281 -7.135 6.193 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.193 -6.306 3.989 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.213 -5.248 4.985 1.00 0.00 H new ATOM 0 HG LEU A 46 3.527 -6.947 5.962 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.674 -4.790 6.262 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.254 -5.084 4.558 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.284 -3.954 5.531 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.261 -5.697 8.071 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.815 -4.897 7.409 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.812 -6.655 7.685 1.00 0.00 H new ATOM 701 N ARG A 47 0.239 -7.948 2.990 1.00 0.00 N ATOM 702 CA ARG A 47 -0.635 -8.103 1.834 1.00 0.00 C ATOM 703 C ARG A 47 -1.866 -8.933 2.190 1.00 0.00 C ATOM 704 O ARG A 47 -2.988 -8.427 2.192 1.00 0.00 O ATOM 705 CB ARG A 47 0.122 -8.765 0.681 1.00 0.00 C ATOM 706 CG ARG A 47 1.187 -7.875 0.062 1.00 0.00 C ATOM 707 CD ARG A 47 2.184 -8.682 -0.754 1.00 0.00 C ATOM 708 NE ARG A 47 1.567 -9.283 -1.933 1.00 0.00 N ATOM 709 CZ ARG A 47 2.095 -10.303 -2.600 1.00 0.00 C ATOM 710 NH1 ARG A 47 3.242 -10.834 -2.206 1.00 0.00 N ATOM 711 NH2 ARG A 47 1.472 -10.795 -3.664 1.00 0.00 N ATOM 0 H ARG A 47 1.198 -8.262 2.839 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.964 -7.111 1.523 1.00 0.00 H new ATOM 0 HB2 ARG A 47 0.591 -9.680 1.043 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.590 -9.056 -0.091 1.00 0.00 H new ATOM 0 HG2 ARG A 47 0.713 -7.129 -0.576 1.00 0.00 H new ATOM 0 HG3 ARG A 47 1.713 -7.334 0.849 1.00 0.00 H new ATOM 0 HD2 ARG A 47 3.006 -8.036 -1.064 1.00 0.00 H new ATOM 0 HD3 ARG A 47 2.613 -9.466 -0.130 1.00 0.00 H new ATOM 0 HE ARG A 47 0.682 -8.898 -2.263 1.00 0.00 H new ATOM 0 HH11 ARG A 47 3.723 -10.460 -1.388 1.00 0.00 H new ATOM 0 HH12 ARG A 47 3.645 -11.617 -2.720 1.00 0.00 H new ATOM 0 HH21 ARG A 47 0.587 -10.390 -3.970 1.00 0.00 H new ATOM 0 HH22 ARG A 47 1.878 -11.578 -4.176 1.00 0.00 H new ATOM 725 N VAL A 48 -1.647 -10.208 2.490 1.00 0.00 N ATOM 726 CA VAL A 48 -2.738 -11.107 2.848 1.00 0.00 C ATOM 727 C VAL A 48 -3.613 -10.502 3.939 1.00 0.00 C ATOM 728 O VAL A 48 -4.829 -10.400 3.787 1.00 0.00 O ATOM 729 CB VAL A 48 -2.206 -12.471 3.328 1.00 0.00 C ATOM 730 CG1 VAL A 48 -1.102 -12.282 4.357 1.00 0.00 C ATOM 731 CG2 VAL A 48 -3.338 -13.312 3.898 1.00 0.00 C ATOM 0 H VAL A 48 -0.724 -10.643 2.492 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.335 -11.255 1.948 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.785 -12.999 2.472 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.739 -13.256 4.684 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.281 -11.720 3.911 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.493 -11.734 5.214 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.945 -14.272 4.232 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.789 -12.791 4.742 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -4.092 -13.477 3.128 1.00 0.00 H new ATOM 741 N GLU A 49 -2.985 -10.101 5.040 1.00 0.00 N ATOM 742 CA GLU A 49 -3.708 -9.505 6.157 1.00 0.00 C ATOM 743 C GLU A 49 -4.618 -8.380 5.678 1.00 0.00 C ATOM 744 O GLU A 49 -5.841 -8.452 5.812 1.00 0.00 O ATOM 745 CB GLU A 49 -2.726 -8.972 7.203 1.00 0.00 C ATOM 746 CG GLU A 49 -2.114 -10.058 8.073 1.00 0.00 C ATOM 747 CD GLU A 49 -1.064 -9.519 9.024 1.00 0.00 C ATOM 748 OE1 GLU A 49 -0.369 -8.550 8.652 1.00 0.00 O ATOM 749 OE2 GLU A 49 -0.935 -10.067 10.140 1.00 0.00 O ATOM 0 H GLU A 49 -1.978 -10.178 5.182 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.326 -10.280 6.611 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.927 -8.431 6.696 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -3.242 -8.255 7.841 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.902 -10.546 8.646 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -1.665 -10.819 7.435 1.00 0.00 H new ATOM 756 N THR A 50 -4.015 -7.336 5.118 1.00 0.00 N ATOM 757 CA THR A 50 -4.769 -6.193 4.619 1.00 0.00 C ATOM 758 C THR A 50 -5.547 -6.554 3.358 1.00 0.00 C ATOM 759 O THR A 50 -6.335 -5.756 2.853 1.00 0.00 O ATOM 760 CB THR A 50 -3.845 -4.999 4.313 1.00 0.00 C ATOM 761 OG1 THR A 50 -2.943 -5.336 3.254 1.00 0.00 O ATOM 762 CG2 THR A 50 -3.056 -4.596 5.550 1.00 0.00 C ATOM 0 H THR A 50 -3.005 -7.259 4.999 1.00 0.00 H new ATOM 0 HA THR A 50 -5.468 -5.910 5.406 1.00 0.00 H new ATOM 0 HB THR A 50 -4.465 -4.157 4.006 1.00 0.00 H new ATOM 0 HG1 THR A 50 -2.110 -5.688 3.633 1.00 0.00 H new ATOM 0 HG21 THR A 50 -2.410 -3.751 5.310 1.00 0.00 H new ATOM 0 HG22 THR A 50 -3.746 -4.312 6.345 1.00 0.00 H new ATOM 0 HG23 THR A 50 -2.446 -5.436 5.882 1.00 0.00 H new ATOM 770 N LYS A 51 -5.321 -7.764 2.856 1.00 0.00 N ATOM 771 CA LYS A 51 -6.001 -8.233 1.655 1.00 0.00 C ATOM 772 C LYS A 51 -5.665 -7.350 0.458 1.00 0.00 C ATOM 773 O LYS A 51 -6.544 -6.982 -0.321 1.00 0.00 O ATOM 774 CB LYS A 51 -7.516 -8.255 1.877 1.00 0.00 C ATOM 775 CG LYS A 51 -7.949 -9.148 3.026 1.00 0.00 C ATOM 776 CD LYS A 51 -7.728 -10.616 2.704 1.00 0.00 C ATOM 777 CE LYS A 51 -8.082 -11.506 3.886 1.00 0.00 C ATOM 778 NZ LYS A 51 -7.004 -11.521 4.912 1.00 0.00 N ATOM 0 H LYS A 51 -4.672 -8.437 3.263 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.656 -9.245 1.445 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.862 -7.239 2.067 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.004 -8.592 0.962 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.391 -8.883 3.924 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.003 -8.977 3.244 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.334 -10.896 1.842 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -6.686 -10.776 2.426 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.009 -11.156 4.339 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -8.263 -12.522 3.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -6.598 -12.477 4.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -6.260 -10.846 4.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -7.400 -11.251 5.835 1.00 0.00 H new ATOM 792 N LEU A 52 -4.387 -7.014 0.318 1.00 0.00 N ATOM 793 CA LEU A 52 -3.934 -6.175 -0.786 1.00 0.00 C ATOM 794 C LEU A 52 -2.743 -6.807 -1.498 1.00 0.00 C ATOM 795 O LEU A 52 -2.177 -7.793 -1.026 1.00 0.00 O ATOM 796 CB LEU A 52 -3.555 -4.783 -0.274 1.00 0.00 C ATOM 797 CG LEU A 52 -4.614 -4.069 0.568 1.00 0.00 C ATOM 798 CD1 LEU A 52 -3.976 -2.966 1.400 1.00 0.00 C ATOM 799 CD2 LEU A 52 -5.709 -3.502 -0.322 1.00 0.00 C ATOM 0 H LEU A 52 -3.647 -7.309 0.955 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.754 -6.083 -1.499 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.645 -4.871 0.320 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.316 -4.154 -1.132 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.064 -4.795 1.245 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.743 -2.468 1.993 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.227 -3.398 2.064 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.500 -2.241 0.740 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -6.454 -2.998 0.294 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -5.275 -2.789 -1.023 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.184 -4.312 -0.875 1.00 0.00 H new ATOM 811 N SER A 53 -2.367 -6.232 -2.636 1.00 0.00 N ATOM 812 CA SER A 53 -1.243 -6.741 -3.415 1.00 0.00 C ATOM 813 C SER A 53 0.012 -5.912 -3.163 1.00 0.00 C ATOM 814 O SER A 53 -0.041 -4.868 -2.514 1.00 0.00 O ATOM 815 CB SER A 53 -1.584 -6.733 -4.906 1.00 0.00 C ATOM 816 OG SER A 53 -2.793 -7.428 -5.157 1.00 0.00 O ATOM 0 H SER A 53 -2.824 -5.414 -3.039 1.00 0.00 H new ATOM 0 HA SER A 53 -1.048 -7.766 -3.100 1.00 0.00 H new ATOM 0 HB2 SER A 53 -1.673 -5.705 -5.256 1.00 0.00 H new ATOM 0 HB3 SER A 53 -0.773 -7.193 -5.470 1.00 0.00 H new ATOM 0 HG SER A 53 -2.989 -7.407 -6.117 1.00 0.00 H new ATOM 822 N ARG A 54 1.140 -6.385 -3.682 1.00 0.00 N ATOM 823 CA ARG A 54 2.410 -5.690 -3.512 1.00 0.00 C ATOM 824 C ARG A 54 2.299 -4.237 -3.966 1.00 0.00 C ATOM 825 O ARG A 54 2.718 -3.321 -3.258 1.00 0.00 O ATOM 826 CB ARG A 54 3.513 -6.399 -4.301 1.00 0.00 C ATOM 827 CG ARG A 54 4.023 -7.665 -3.632 1.00 0.00 C ATOM 828 CD ARG A 54 5.189 -7.371 -2.701 1.00 0.00 C ATOM 829 NE ARG A 54 6.347 -6.850 -3.420 1.00 0.00 N ATOM 830 CZ ARG A 54 7.584 -6.867 -2.935 1.00 0.00 C ATOM 831 NH1 ARG A 54 7.821 -7.377 -1.733 1.00 0.00 N ATOM 832 NH2 ARG A 54 8.586 -6.375 -3.651 1.00 0.00 N ATOM 0 H ARG A 54 1.200 -7.247 -4.224 1.00 0.00 H new ATOM 0 HA ARG A 54 2.664 -5.704 -2.452 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.135 -6.649 -5.292 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.347 -5.711 -4.442 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.215 -8.131 -3.069 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.335 -8.380 -4.393 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.877 -6.649 -1.946 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.470 -8.283 -2.174 1.00 0.00 H new ATOM 0 HE ARG A 54 6.199 -6.450 -4.347 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.053 -7.757 -1.180 1.00 0.00 H new ATOM 0 HH12 ARG A 54 8.771 -7.389 -1.362 1.00 0.00 H new ATOM 0 HH21 ARG A 54 8.408 -5.983 -4.576 1.00 0.00 H new ATOM 0 HH22 ARG A 54 9.535 -6.389 -3.277 1.00 0.00 H new ATOM 846 N ARG A 55 1.731 -4.034 -5.150 1.00 0.00 N ATOM 847 CA ARG A 55 1.565 -2.694 -5.699 1.00 0.00 C ATOM 848 C ARG A 55 0.648 -1.854 -4.815 1.00 0.00 C ATOM 849 O ARG A 55 0.981 -0.726 -4.456 1.00 0.00 O ATOM 850 CB ARG A 55 0.999 -2.766 -7.118 1.00 0.00 C ATOM 851 CG ARG A 55 0.611 -1.412 -7.688 1.00 0.00 C ATOM 852 CD ARG A 55 0.118 -1.533 -9.123 1.00 0.00 C ATOM 853 NE ARG A 55 1.217 -1.507 -10.084 1.00 0.00 N ATOM 854 CZ ARG A 55 1.072 -1.157 -11.356 1.00 0.00 C ATOM 855 NH1 ARG A 55 -0.120 -0.804 -11.818 1.00 0.00 N ATOM 856 NH2 ARG A 55 2.120 -1.157 -12.170 1.00 0.00 N ATOM 0 H ARG A 55 1.378 -4.781 -5.748 1.00 0.00 H new ATOM 0 HA ARG A 55 2.545 -2.218 -5.731 1.00 0.00 H new ATOM 0 HB2 ARG A 55 1.739 -3.228 -7.772 1.00 0.00 H new ATOM 0 HB3 ARG A 55 0.124 -3.415 -7.118 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -0.168 -0.966 -7.071 1.00 0.00 H new ATOM 0 HG3 ARG A 55 1.469 -0.741 -7.652 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -0.441 -2.462 -9.237 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -0.572 -0.717 -9.339 1.00 0.00 H new ATOM 0 HE ARG A 55 2.147 -1.772 -9.760 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -0.928 -0.801 -11.195 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -0.229 -0.535 -12.796 1.00 0.00 H new ATOM 0 HH21 ARG A 55 3.039 -1.426 -11.818 1.00 0.00 H new ATOM 0 HH22 ARG A 55 2.007 -0.888 -13.147 1.00 0.00 H new ATOM 870 N GLU A 56 -0.507 -2.413 -4.470 1.00 0.00 N ATOM 871 CA GLU A 56 -1.473 -1.715 -3.629 1.00 0.00 C ATOM 872 C GLU A 56 -0.783 -1.067 -2.433 1.00 0.00 C ATOM 873 O GLU A 56 -0.998 0.111 -2.141 1.00 0.00 O ATOM 874 CB GLU A 56 -2.554 -2.682 -3.146 1.00 0.00 C ATOM 875 CG GLU A 56 -3.374 -3.290 -4.271 1.00 0.00 C ATOM 876 CD GLU A 56 -4.783 -3.651 -3.838 1.00 0.00 C ATOM 877 OE1 GLU A 56 -5.611 -2.726 -3.692 1.00 0.00 O ATOM 878 OE2 GLU A 56 -5.056 -4.853 -3.645 1.00 0.00 O ATOM 0 H GLU A 56 -0.797 -3.347 -4.760 1.00 0.00 H new ATOM 0 HA GLU A 56 -1.938 -0.931 -4.227 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.084 -3.484 -2.576 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.222 -2.156 -2.464 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.422 -2.586 -5.102 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.871 -4.184 -4.640 1.00 0.00 H new ATOM 885 N ILE A 57 0.046 -1.842 -1.743 1.00 0.00 N ATOM 886 CA ILE A 57 0.768 -1.343 -0.578 1.00 0.00 C ATOM 887 C ILE A 57 1.912 -0.425 -0.993 1.00 0.00 C ATOM 888 O ILE A 57 2.045 0.687 -0.482 1.00 0.00 O ATOM 889 CB ILE A 57 1.332 -2.497 0.271 1.00 0.00 C ATOM 890 CG1 ILE A 57 0.199 -3.395 0.770 1.00 0.00 C ATOM 891 CG2 ILE A 57 2.137 -1.950 1.440 1.00 0.00 C ATOM 892 CD1 ILE A 57 0.675 -4.723 1.318 1.00 0.00 C ATOM 0 H ILE A 57 0.235 -2.818 -1.970 1.00 0.00 H new ATOM 0 HA ILE A 57 0.052 -0.779 0.020 1.00 0.00 H new ATOM 0 HB ILE A 57 1.995 -3.096 -0.353 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.355 -2.869 1.547 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -0.496 -3.578 -0.049 1.00 0.00 H new ATOM 0 HG21 ILE A 57 2.529 -2.778 2.031 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.965 -1.350 1.063 1.00 0.00 H new ATOM 0 HG23 ILE A 57 1.495 -1.330 2.066 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -0.182 -5.307 1.653 1.00 0.00 H new ATOM 0 HD12 ILE A 57 1.204 -5.270 0.538 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.347 -4.550 2.159 1.00 0.00 H new ATOM 904 N ASP A 58 2.734 -0.896 -1.924 1.00 0.00 N ATOM 905 CA ASP A 58 3.867 -0.115 -2.409 1.00 0.00 C ATOM 906 C ASP A 58 3.508 1.365 -2.496 1.00 0.00 C ATOM 907 O ASP A 58 4.262 2.223 -2.038 1.00 0.00 O ATOM 908 CB ASP A 58 4.314 -0.626 -3.781 1.00 0.00 C ATOM 909 CG ASP A 58 5.642 -0.034 -4.212 1.00 0.00 C ATOM 910 OD1 ASP A 58 5.663 1.151 -4.605 1.00 0.00 O ATOM 911 OD2 ASP A 58 6.658 -0.756 -4.158 1.00 0.00 O ATOM 0 H ASP A 58 2.638 -1.814 -2.358 1.00 0.00 H new ATOM 0 HA ASP A 58 4.688 -0.230 -1.701 1.00 0.00 H new ATOM 0 HB2 ASP A 58 4.395 -1.713 -3.752 1.00 0.00 H new ATOM 0 HB3 ASP A 58 3.553 -0.383 -4.522 1.00 0.00 H new ATOM 916 N SER A 59 2.354 1.657 -3.089 1.00 0.00 N ATOM 917 CA SER A 59 1.899 3.033 -3.241 1.00 0.00 C ATOM 918 C SER A 59 1.773 3.716 -1.883 1.00 0.00 C ATOM 919 O SER A 59 2.310 4.804 -1.672 1.00 0.00 O ATOM 920 CB SER A 59 0.555 3.070 -3.969 1.00 0.00 C ATOM 921 OG SER A 59 -0.060 4.341 -3.842 1.00 0.00 O ATOM 0 H SER A 59 1.718 0.958 -3.472 1.00 0.00 H new ATOM 0 HA SER A 59 2.640 3.572 -3.832 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.703 2.838 -5.024 1.00 0.00 H new ATOM 0 HB3 SER A 59 -0.103 2.302 -3.563 1.00 0.00 H new ATOM 0 HG SER A 59 -0.917 4.339 -4.318 1.00 0.00 H new ATOM 927 N TRP A 60 1.061 3.071 -0.967 1.00 0.00 N ATOM 928 CA TRP A 60 0.865 3.615 0.373 1.00 0.00 C ATOM 929 C TRP A 60 2.198 4.002 1.004 1.00 0.00 C ATOM 930 O TRP A 60 2.379 5.136 1.450 1.00 0.00 O ATOM 931 CB TRP A 60 0.143 2.599 1.259 1.00 0.00 C ATOM 932 CG TRP A 60 -0.313 3.168 2.566 1.00 0.00 C ATOM 933 CD1 TRP A 60 -1.530 3.725 2.840 1.00 0.00 C ATOM 934 CD2 TRP A 60 0.444 3.240 3.781 1.00 0.00 C ATOM 935 NE1 TRP A 60 -1.577 4.137 4.149 1.00 0.00 N ATOM 936 CE2 TRP A 60 -0.378 3.851 4.748 1.00 0.00 C ATOM 937 CE3 TRP A 60 1.734 2.847 4.145 1.00 0.00 C ATOM 938 CZ2 TRP A 60 0.050 4.078 6.053 1.00 0.00 C ATOM 939 CZ3 TRP A 60 2.158 3.072 5.440 1.00 0.00 C ATOM 940 CH2 TRP A 60 1.319 3.682 6.382 1.00 0.00 C ATOM 0 H TRP A 60 0.609 2.171 -1.127 1.00 0.00 H new ATOM 0 HA TRP A 60 0.251 4.512 0.287 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -0.720 2.207 0.721 1.00 0.00 H new ATOM 0 HB3 TRP A 60 0.808 1.757 1.450 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -2.338 3.827 2.130 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -2.375 4.583 4.602 1.00 0.00 H new ATOM 0 HE3 TRP A 60 2.388 2.376 3.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -0.595 4.549 6.780 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 3.154 2.773 5.732 1.00 0.00 H new ATOM 0 HH2 TRP A 60 1.680 3.843 7.387 1.00 0.00 H new ATOM 951 N PHE A 61 3.128 3.055 1.039 1.00 0.00 N ATOM 952 CA PHE A 61 4.445 3.297 1.617 1.00 0.00 C ATOM 953 C PHE A 61 5.172 4.408 0.866 1.00 0.00 C ATOM 954 O PHE A 61 5.701 5.340 1.473 1.00 0.00 O ATOM 955 CB PHE A 61 5.281 2.016 1.592 1.00 0.00 C ATOM 956 CG PHE A 61 4.932 1.050 2.686 1.00 0.00 C ATOM 957 CD1 PHE A 61 3.664 0.497 2.764 1.00 0.00 C ATOM 958 CD2 PHE A 61 5.873 0.695 3.641 1.00 0.00 C ATOM 959 CE1 PHE A 61 3.341 -0.392 3.772 1.00 0.00 C ATOM 960 CE2 PHE A 61 5.555 -0.195 4.649 1.00 0.00 C ATOM 961 CZ PHE A 61 4.287 -0.738 4.716 1.00 0.00 C ATOM 0 H PHE A 61 2.995 2.112 0.674 1.00 0.00 H new ATOM 0 HA PHE A 61 4.308 3.611 2.652 1.00 0.00 H new ATOM 0 HB2 PHE A 61 5.148 1.524 0.628 1.00 0.00 H new ATOM 0 HB3 PHE A 61 6.336 2.279 1.673 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.919 0.764 2.029 1.00 0.00 H new ATOM 0 HD2 PHE A 61 6.865 1.119 3.596 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.349 -0.816 3.821 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.298 -0.466 5.384 1.00 0.00 H new ATOM 0 HZ PHE A 61 4.036 -1.432 5.505 1.00 0.00 H new ATOM 971 N SER A 62 5.195 4.301 -0.459 1.00 0.00 N ATOM 972 CA SER A 62 5.861 5.294 -1.295 1.00 0.00 C ATOM 973 C SER A 62 5.445 6.708 -0.896 1.00 0.00 C ATOM 974 O SER A 62 6.286 7.592 -0.741 1.00 0.00 O ATOM 975 CB SER A 62 5.536 5.052 -2.769 1.00 0.00 C ATOM 976 OG SER A 62 6.277 3.959 -3.282 1.00 0.00 O ATOM 0 H SER A 62 4.760 3.537 -0.977 1.00 0.00 H new ATOM 0 HA SER A 62 6.936 5.195 -1.147 1.00 0.00 H new ATOM 0 HB2 SER A 62 4.470 4.857 -2.882 1.00 0.00 H new ATOM 0 HB3 SER A 62 5.759 5.949 -3.346 1.00 0.00 H new ATOM 0 HG SER A 62 5.850 3.119 -3.012 1.00 0.00 H new ATOM 982 N GLU A 63 4.142 6.910 -0.729 1.00 0.00 N ATOM 983 CA GLU A 63 3.614 8.214 -0.350 1.00 0.00 C ATOM 984 C GLU A 63 3.891 8.505 1.123 1.00 0.00 C ATOM 985 O GLU A 63 4.285 9.615 1.485 1.00 0.00 O ATOM 986 CB GLU A 63 2.110 8.279 -0.619 1.00 0.00 C ATOM 987 CG GLU A 63 1.761 8.779 -2.010 1.00 0.00 C ATOM 988 CD GLU A 63 0.433 9.510 -2.052 1.00 0.00 C ATOM 989 OE1 GLU A 63 -0.603 8.842 -2.247 1.00 0.00 O ATOM 990 OE2 GLU A 63 0.431 10.749 -1.890 1.00 0.00 O ATOM 0 H GLU A 63 3.433 6.187 -0.850 1.00 0.00 H new ATOM 0 HA GLU A 63 4.116 8.970 -0.954 1.00 0.00 H new ATOM 0 HB2 GLU A 63 1.682 7.286 -0.481 1.00 0.00 H new ATOM 0 HB3 GLU A 63 1.645 8.932 0.120 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.549 9.445 -2.361 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.728 7.934 -2.698 1.00 0.00 H new ATOM 997 N ARG A 64 3.682 7.502 1.968 1.00 0.00 N ATOM 998 CA ARG A 64 3.906 7.650 3.401 1.00 0.00 C ATOM 999 C ARG A 64 5.187 8.434 3.672 1.00 0.00 C ATOM 1000 O ARG A 64 5.146 9.539 4.211 1.00 0.00 O ATOM 1001 CB ARG A 64 3.985 6.276 4.071 1.00 0.00 C ATOM 1002 CG ARG A 64 4.020 6.341 5.589 1.00 0.00 C ATOM 1003 CD ARG A 64 2.836 7.118 6.142 1.00 0.00 C ATOM 1004 NE ARG A 64 2.772 7.056 7.599 1.00 0.00 N ATOM 1005 CZ ARG A 64 1.860 7.696 8.323 1.00 0.00 C ATOM 1006 NH1 ARG A 64 0.941 8.443 7.727 1.00 0.00 N ATOM 1007 NH2 ARG A 64 1.867 7.590 9.645 1.00 0.00 N ATOM 0 H ARG A 64 3.358 6.577 1.685 1.00 0.00 H new ATOM 0 HA ARG A 64 3.066 8.203 3.820 1.00 0.00 H new ATOM 0 HB2 ARG A 64 3.127 5.680 3.761 1.00 0.00 H new ATOM 0 HB3 ARG A 64 4.877 5.759 3.717 1.00 0.00 H new ATOM 0 HG2 ARG A 64 4.016 5.330 5.997 1.00 0.00 H new ATOM 0 HG3 ARG A 64 4.948 6.812 5.913 1.00 0.00 H new ATOM 0 HD2 ARG A 64 2.907 8.159 5.826 1.00 0.00 H new ATOM 0 HD3 ARG A 64 1.913 6.719 5.722 1.00 0.00 H new ATOM 0 HE ARG A 64 3.466 6.490 8.088 1.00 0.00 H new ATOM 0 HH11 ARG A 64 0.933 8.527 6.711 1.00 0.00 H new ATOM 0 HH12 ARG A 64 0.242 8.933 8.285 1.00 0.00 H new ATOM 0 HH21 ARG A 64 2.573 7.017 10.107 1.00 0.00 H new ATOM 0 HH22 ARG A 64 1.166 8.082 10.200 1.00 0.00 H new ATOM 1021 N ARG A 65 6.321 7.852 3.297 1.00 0.00 N ATOM 1022 CA ARG A 65 7.614 8.495 3.501 1.00 0.00 C ATOM 1023 C ARG A 65 7.546 9.977 3.143 1.00 0.00 C ATOM 1024 O ARG A 65 8.104 10.822 3.841 1.00 0.00 O ATOM 1025 CB ARG A 65 8.689 7.805 2.661 1.00 0.00 C ATOM 1026 CG ARG A 65 9.006 6.391 3.119 1.00 0.00 C ATOM 1027 CD ARG A 65 10.128 5.778 2.296 1.00 0.00 C ATOM 1028 NE ARG A 65 11.444 6.088 2.849 1.00 0.00 N ATOM 1029 CZ ARG A 65 12.565 6.062 2.137 1.00 0.00 C ATOM 1030 NH1 ARG A 65 12.529 5.740 0.851 1.00 0.00 N ATOM 1031 NH2 ARG A 65 13.725 6.357 2.710 1.00 0.00 N ATOM 0 H ARG A 65 6.371 6.936 2.850 1.00 0.00 H new ATOM 0 HA ARG A 65 7.874 8.405 4.556 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.363 7.776 1.621 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.601 8.401 2.693 1.00 0.00 H new ATOM 0 HG2 ARG A 65 9.290 6.403 4.171 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.113 5.772 3.037 1.00 0.00 H new ATOM 0 HD2 ARG A 65 9.998 4.697 2.254 1.00 0.00 H new ATOM 0 HD3 ARG A 65 10.069 6.146 1.272 1.00 0.00 H new ATOM 0 HE ARG A 65 11.505 6.338 3.836 1.00 0.00 H new ATOM 0 HH11 ARG A 65 11.639 5.512 0.407 1.00 0.00 H new ATOM 0 HH12 ARG A 65 13.391 5.721 0.306 1.00 0.00 H new ATOM 0 HH21 ARG A 65 13.757 6.604 3.699 1.00 0.00 H new ATOM 0 HH22 ARG A 65 14.585 6.336 2.161 1.00 0.00 H new