USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 354 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 49 CYS SG : rot 130:sc= -1.19 USER MOD Set 1.2: A 52 CYS SG : rot -163:sc= -0.816 USER MOD Set 1.3: A 65 HIS :FLIP no HE2:sc= -1.81 F(o=-6.9!,f=-3.8) USER MOD Set 2.1: A 21 CYS SG : rot 30:sc= -1.35 USER MOD Set 2.2: A 24 CYS SG : rot -60:sc= -0.963 USER MOD Set 2.3: A 37 HIS : no HD1:sc= -0.36 K(o=-3.9,f=-10) USER MOD Set 2.4: A 41 HIS :FLIP no HE2:sc= -1.22 F(o=-5!,f=-3.9) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -131:sc= 0.677 (180deg=-0.122) USER MOD Single : A 26 LYS NZ :NH3+ -166:sc= 0.332 (180deg=0.282) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.0288 K(o=-0.029,f=-2.5!) USER MOD Single : A 31 SER OG : rot 180:sc= -0.0986 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot -130:sc=-0.00542 USER MOD Single : A 47 TYR OH : rot 180:sc= -0.206 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN :FLIP amide:sc= -0.384 F(o=-1.1,f=-0.38) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 61 HIS :FLIP no HD1:sc= -1.54 F(o=-2.5,f=-1.5) USER MOD Single : A 66 HIS :FLIP no HE2:sc= -3.08 F(o=-5.4!,f=-3.1) USER MOD ----------------------------------------------------------------- ATOM 285 N TYR A 19 9.679 10.315 12.586 1.00 0.00 N ATOM 286 CA TYR A 19 10.486 9.515 11.672 1.00 0.00 C ATOM 287 C TYR A 19 10.041 9.723 10.228 1.00 0.00 C ATOM 288 O TYR A 19 8.873 10.004 9.960 1.00 0.00 O ATOM 289 CB TYR A 19 10.391 8.033 12.039 1.00 0.00 C ATOM 290 CG TYR A 19 11.255 7.644 13.217 1.00 0.00 C ATOM 291 CD1 TYR A 19 11.100 8.262 14.451 1.00 0.00 C ATOM 292 CD2 TYR A 19 12.226 6.657 13.095 1.00 0.00 C ATOM 293 CE1 TYR A 19 11.889 7.910 15.530 1.00 0.00 C ATOM 294 CE2 TYR A 19 13.018 6.298 14.169 1.00 0.00 C ATOM 295 CZ TYR A 19 12.846 6.927 15.384 1.00 0.00 C ATOM 296 OH TYR A 19 13.632 6.573 16.456 1.00 0.00 O ATOM 0 HA TYR A 19 11.523 9.839 11.763 1.00 0.00 H new ATOM 0 HB2 TYR A 19 9.353 7.789 12.264 1.00 0.00 H new ATOM 0 HB3 TYR A 19 10.679 7.434 11.175 1.00 0.00 H new ATOM 0 HD1 TYR A 19 10.350 9.030 14.570 1.00 0.00 H new ATOM 0 HD2 TYR A 19 12.364 6.162 12.145 1.00 0.00 H new ATOM 0 HE1 TYR A 19 11.757 8.402 16.482 1.00 0.00 H new ATOM 0 HE2 TYR A 19 13.768 5.529 14.057 1.00 0.00 H new ATOM 0 HH TYR A 19 14.254 5.866 16.186 1.00 0.00 H new ATOM 306 N LYS A 20 10.982 9.583 9.300 1.00 0.00 N ATOM 307 CA LYS A 20 10.689 9.753 7.882 1.00 0.00 C ATOM 308 C LYS A 20 11.588 8.861 7.031 1.00 0.00 C ATOM 309 O LYS A 20 12.796 8.786 7.255 1.00 0.00 O ATOM 310 CB LYS A 20 10.872 11.216 7.474 1.00 0.00 C ATOM 311 CG LYS A 20 10.570 11.482 6.010 1.00 0.00 C ATOM 312 CD LYS A 20 10.766 12.947 5.656 1.00 0.00 C ATOM 313 CE LYS A 20 10.304 13.245 4.238 1.00 0.00 C ATOM 314 NZ LYS A 20 8.820 13.212 4.120 1.00 0.00 N ATOM 0 H LYS A 20 11.954 9.352 9.505 1.00 0.00 H new ATOM 0 HA LYS A 20 9.652 9.462 7.713 1.00 0.00 H new ATOM 0 HB2 LYS A 20 10.223 11.840 8.089 1.00 0.00 H new ATOM 0 HB3 LYS A 20 11.898 11.518 7.685 1.00 0.00 H new ATOM 0 HG2 LYS A 20 11.218 10.866 5.386 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.544 11.188 5.790 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.212 13.569 6.359 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.819 13.210 5.759 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.671 14.226 3.935 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.739 12.517 3.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.549 12.624 3.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.412 12.810 4.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.461 14.179 3.984 1.00 0.00 H new ATOM 328 N CYS A 21 10.991 8.189 6.052 1.00 0.00 N ATOM 329 CA CYS A 21 11.737 7.303 5.166 1.00 0.00 C ATOM 330 C CYS A 21 12.368 8.087 4.020 1.00 0.00 C ATOM 331 O CYS A 21 11.918 8.007 2.877 1.00 0.00 O ATOM 332 CB CYS A 21 10.819 6.214 4.609 1.00 0.00 C ATOM 333 SG CYS A 21 11.701 4.759 3.958 1.00 0.00 S ATOM 0 H CYS A 21 9.992 8.241 5.852 1.00 0.00 H new ATOM 0 HA CYS A 21 12.533 6.836 5.745 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.138 5.890 5.396 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.208 6.641 3.814 1.00 0.00 H new ATOM 0 HG CYS A 21 12.815 4.600 4.609 1.00 0.00 H new ATOM 338 N ASP A 22 13.414 8.845 4.333 1.00 0.00 N ATOM 339 CA ASP A 22 14.109 9.642 3.330 1.00 0.00 C ATOM 340 C ASP A 22 14.152 8.913 1.991 1.00 0.00 C ATOM 341 O ASP A 22 14.123 9.539 0.931 1.00 0.00 O ATOM 342 CB ASP A 22 15.529 9.963 3.796 1.00 0.00 C ATOM 343 CG ASP A 22 15.575 10.415 5.243 1.00 0.00 C ATOM 344 OD1 ASP A 22 15.333 9.576 6.134 1.00 0.00 O ATOM 345 OD2 ASP A 22 15.854 11.609 5.483 1.00 0.00 O ATOM 0 H ASP A 22 13.799 8.924 5.274 1.00 0.00 H new ATOM 0 HA ASP A 22 13.560 10.574 3.198 1.00 0.00 H new ATOM 0 HB2 ASP A 22 16.157 9.080 3.674 1.00 0.00 H new ATOM 0 HB3 ASP A 22 15.949 10.743 3.161 1.00 0.00 H new ATOM 350 N GLU A 23 14.223 7.587 2.047 1.00 0.00 N ATOM 351 CA GLU A 23 14.273 6.773 0.838 1.00 0.00 C ATOM 352 C GLU A 23 13.165 7.173 -0.133 1.00 0.00 C ATOM 353 O GLU A 23 13.419 7.434 -1.309 1.00 0.00 O ATOM 354 CB GLU A 23 14.147 5.289 1.189 1.00 0.00 C ATOM 355 CG GLU A 23 15.467 4.640 1.569 1.00 0.00 C ATOM 356 CD GLU A 23 16.083 5.253 2.811 1.00 0.00 C ATOM 357 OE1 GLU A 23 15.439 5.201 3.880 1.00 0.00 O ATOM 358 OE2 GLU A 23 17.208 5.786 2.715 1.00 0.00 O ATOM 0 H GLU A 23 14.247 7.054 2.916 1.00 0.00 H new ATOM 0 HA GLU A 23 15.235 6.944 0.356 1.00 0.00 H new ATOM 0 HB2 GLU A 23 13.446 5.178 2.016 1.00 0.00 H new ATOM 0 HB3 GLU A 23 13.722 4.758 0.337 1.00 0.00 H new ATOM 0 HG2 GLU A 23 15.309 3.574 1.735 1.00 0.00 H new ATOM 0 HG3 GLU A 23 16.166 4.733 0.738 1.00 0.00 H new ATOM 365 N CYS A 24 11.935 7.218 0.368 1.00 0.00 N ATOM 366 CA CYS A 24 10.787 7.584 -0.453 1.00 0.00 C ATOM 367 C CYS A 24 10.244 8.952 -0.048 1.00 0.00 C ATOM 368 O CYS A 24 10.033 9.822 -0.892 1.00 0.00 O ATOM 369 CB CYS A 24 9.687 6.529 -0.328 1.00 0.00 C ATOM 370 SG CYS A 24 9.218 6.144 1.390 1.00 0.00 S ATOM 0 H CYS A 24 11.708 7.005 1.339 1.00 0.00 H new ATOM 0 HA CYS A 24 11.115 7.635 -1.491 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.804 6.875 -0.866 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.020 5.613 -0.817 1.00 0.00 H new ATOM 0 HG CYS A 24 10.254 5.691 2.032 1.00 0.00 H new ATOM 375 N GLY A 25 10.019 9.133 1.250 1.00 0.00 N ATOM 376 CA GLY A 25 9.503 10.396 1.744 1.00 0.00 C ATOM 377 C GLY A 25 8.269 10.221 2.606 1.00 0.00 C ATOM 378 O GLY A 25 7.471 11.146 2.758 1.00 0.00 O ATOM 0 H GLY A 25 10.185 8.428 1.968 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.278 10.900 2.322 1.00 0.00 H new ATOM 0 HA3 GLY A 25 9.264 11.042 0.900 1.00 0.00 H new ATOM 382 N LYS A 26 8.108 9.029 3.171 1.00 0.00 N ATOM 383 CA LYS A 26 6.963 8.733 4.023 1.00 0.00 C ATOM 384 C LYS A 26 7.291 8.999 5.488 1.00 0.00 C ATOM 385 O LYS A 26 8.453 9.179 5.851 1.00 0.00 O ATOM 386 CB LYS A 26 6.530 7.276 3.842 1.00 0.00 C ATOM 387 CG LYS A 26 5.044 7.051 4.063 1.00 0.00 C ATOM 388 CD LYS A 26 4.617 5.664 3.614 1.00 0.00 C ATOM 389 CE LYS A 26 3.278 5.269 4.218 1.00 0.00 C ATOM 390 NZ LYS A 26 3.170 3.797 4.413 1.00 0.00 N ATOM 0 H LYS A 26 8.757 8.251 3.054 1.00 0.00 H new ATOM 0 HA LYS A 26 6.144 9.389 3.728 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.793 6.950 2.836 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.091 6.650 4.536 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.809 7.181 5.119 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.476 7.803 3.515 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.548 5.638 2.526 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.376 4.937 3.903 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.149 5.773 5.176 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.472 5.609 3.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.179 3.543 4.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.499 3.308 3.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.757 3.510 5.222 1.00 0.00 H new ATOM 404 N SER A 27 6.259 9.022 6.326 1.00 0.00 N ATOM 405 CA SER A 27 6.438 9.269 7.752 1.00 0.00 C ATOM 406 C SER A 27 5.482 8.411 8.576 1.00 0.00 C ATOM 407 O SER A 27 4.308 8.265 8.233 1.00 0.00 O ATOM 408 CB SER A 27 6.214 10.749 8.067 1.00 0.00 C ATOM 409 OG SER A 27 4.978 11.201 7.542 1.00 0.00 O ATOM 0 H SER A 27 5.291 8.873 6.042 1.00 0.00 H new ATOM 0 HA SER A 27 7.460 9.000 8.017 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.232 10.901 9.146 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.028 11.340 7.649 1.00 0.00 H new ATOM 0 HG SER A 27 4.858 12.149 7.758 1.00 0.00 H new ATOM 415 N PHE A 28 5.993 7.845 9.664 1.00 0.00 N ATOM 416 CA PHE A 28 5.186 7.001 10.538 1.00 0.00 C ATOM 417 C PHE A 28 5.212 7.521 11.972 1.00 0.00 C ATOM 418 O PHE A 28 6.051 8.348 12.329 1.00 0.00 O ATOM 419 CB PHE A 28 5.693 5.558 10.498 1.00 0.00 C ATOM 420 CG PHE A 28 5.771 4.988 9.110 1.00 0.00 C ATOM 421 CD1 PHE A 28 6.742 5.421 8.222 1.00 0.00 C ATOM 422 CD2 PHE A 28 4.871 4.020 8.694 1.00 0.00 C ATOM 423 CE1 PHE A 28 6.816 4.899 6.945 1.00 0.00 C ATOM 424 CE2 PHE A 28 4.941 3.493 7.418 1.00 0.00 C ATOM 425 CZ PHE A 28 5.913 3.934 6.542 1.00 0.00 C ATOM 0 H PHE A 28 6.962 7.955 9.962 1.00 0.00 H new ATOM 0 HA PHE A 28 4.157 7.028 10.179 1.00 0.00 H new ATOM 0 HB2 PHE A 28 6.681 5.516 10.956 1.00 0.00 H new ATOM 0 HB3 PHE A 28 5.035 4.933 11.102 1.00 0.00 H new ATOM 0 HD1 PHE A 28 7.450 6.176 8.532 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.107 3.674 9.374 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.579 5.245 6.263 1.00 0.00 H new ATOM 0 HE2 PHE A 28 4.236 2.737 7.106 1.00 0.00 H new ATOM 0 HZ PHE A 28 5.967 3.525 5.544 1.00 0.00 H new ATOM 435 N SER A 29 4.285 7.031 12.789 1.00 0.00 N ATOM 436 CA SER A 29 4.197 7.449 14.184 1.00 0.00 C ATOM 437 C SER A 29 5.071 6.568 15.071 1.00 0.00 C ATOM 438 O SER A 29 5.664 7.039 16.042 1.00 0.00 O ATOM 439 CB SER A 29 2.746 7.396 14.664 1.00 0.00 C ATOM 440 OG SER A 29 1.901 8.159 13.820 1.00 0.00 O ATOM 0 H SER A 29 3.584 6.344 12.509 1.00 0.00 H new ATOM 0 HA SER A 29 4.557 8.475 14.253 1.00 0.00 H new ATOM 0 HB2 SER A 29 2.405 6.361 14.686 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.683 7.774 15.684 1.00 0.00 H new ATOM 0 HG SER A 29 0.979 8.107 14.147 1.00 0.00 H new ATOM 446 N HIS A 30 5.146 5.285 14.730 1.00 0.00 N ATOM 447 CA HIS A 30 5.948 4.337 15.494 1.00 0.00 C ATOM 448 C HIS A 30 7.123 3.827 14.666 1.00 0.00 C ATOM 449 O HIS A 30 6.937 3.259 13.590 1.00 0.00 O ATOM 450 CB HIS A 30 5.085 3.161 15.954 1.00 0.00 C ATOM 451 CG HIS A 30 5.535 2.557 17.248 1.00 0.00 C ATOM 452 ND1 HIS A 30 6.298 1.411 17.320 1.00 0.00 N ATOM 453 CD2 HIS A 30 5.326 2.949 18.527 1.00 0.00 C ATOM 454 CE1 HIS A 30 6.538 1.123 18.586 1.00 0.00 C ATOM 455 NE2 HIS A 30 5.959 2.041 19.340 1.00 0.00 N ATOM 0 H HIS A 30 4.661 4.879 13.930 1.00 0.00 H new ATOM 0 HA HIS A 30 6.341 4.854 16.369 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.054 3.497 16.059 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.092 2.392 15.182 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.766 3.815 18.848 1.00 0.00 H new ATOM 0 HE1 HIS A 30 7.110 0.280 18.945 1.00 0.00 H new ATOM 0 HE2 HIS A 30 5.979 2.070 20.359 1.00 0.00 H new ATOM 463 N SER A 31 8.334 4.035 15.174 1.00 0.00 N ATOM 464 CA SER A 31 9.540 3.601 14.479 1.00 0.00 C ATOM 465 C SER A 31 9.417 2.147 14.035 1.00 0.00 C ATOM 466 O SER A 31 9.688 1.814 12.881 1.00 0.00 O ATOM 467 CB SER A 31 10.763 3.769 15.382 1.00 0.00 C ATOM 468 OG SER A 31 10.646 2.976 16.551 1.00 0.00 O ATOM 0 H SER A 31 8.506 4.502 16.065 1.00 0.00 H new ATOM 0 HA SER A 31 9.663 4.224 13.593 1.00 0.00 H new ATOM 0 HB2 SER A 31 11.664 3.487 14.836 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.873 4.817 15.659 1.00 0.00 H new ATOM 0 HG SER A 31 11.441 3.099 17.111 1.00 0.00 H new ATOM 474 N SER A 32 9.006 1.285 14.959 1.00 0.00 N ATOM 475 CA SER A 32 8.851 -0.135 14.665 1.00 0.00 C ATOM 476 C SER A 32 8.196 -0.339 13.303 1.00 0.00 C ATOM 477 O SER A 32 8.716 -1.065 12.454 1.00 0.00 O ATOM 478 CB SER A 32 8.015 -0.814 15.752 1.00 0.00 C ATOM 479 OG SER A 32 8.296 -2.201 15.820 1.00 0.00 O ATOM 0 H SER A 32 8.774 1.545 15.918 1.00 0.00 H new ATOM 0 HA SER A 32 9.843 -0.587 14.643 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.221 -0.350 16.717 1.00 0.00 H new ATOM 0 HB3 SER A 32 6.955 -0.664 15.547 1.00 0.00 H new ATOM 0 HG SER A 32 7.750 -2.611 16.523 1.00 0.00 H new ATOM 485 N ASP A 33 7.052 0.306 13.100 1.00 0.00 N ATOM 486 CA ASP A 33 6.326 0.197 11.841 1.00 0.00 C ATOM 487 C ASP A 33 7.202 0.628 10.669 1.00 0.00 C ATOM 488 O ASP A 33 7.321 -0.087 9.673 1.00 0.00 O ATOM 489 CB ASP A 33 5.056 1.049 11.885 1.00 0.00 C ATOM 490 CG ASP A 33 3.967 0.421 12.731 1.00 0.00 C ATOM 491 OD1 ASP A 33 3.219 -0.428 12.202 1.00 0.00 O ATOM 492 OD2 ASP A 33 3.860 0.779 13.923 1.00 0.00 O ATOM 0 H ASP A 33 6.608 0.910 13.792 1.00 0.00 H new ATOM 0 HA ASP A 33 6.049 -0.848 11.699 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.297 2.035 12.282 1.00 0.00 H new ATOM 0 HB3 ASP A 33 4.685 1.196 10.871 1.00 0.00 H new ATOM 497 N LEU A 34 7.813 1.801 10.793 1.00 0.00 N ATOM 498 CA LEU A 34 8.678 2.328 9.744 1.00 0.00 C ATOM 499 C LEU A 34 9.706 1.287 9.312 1.00 0.00 C ATOM 500 O LEU A 34 10.004 1.151 8.125 1.00 0.00 O ATOM 501 CB LEU A 34 9.389 3.593 10.229 1.00 0.00 C ATOM 502 CG LEU A 34 10.626 4.014 9.435 1.00 0.00 C ATOM 503 CD1 LEU A 34 10.225 4.566 8.076 1.00 0.00 C ATOM 504 CD2 LEU A 34 11.434 5.043 10.213 1.00 0.00 C ATOM 0 H LEU A 34 7.725 2.405 11.610 1.00 0.00 H new ATOM 0 HA LEU A 34 8.055 2.576 8.884 1.00 0.00 H new ATOM 0 HB2 LEU A 34 8.674 4.416 10.213 1.00 0.00 H new ATOM 0 HB3 LEU A 34 9.682 3.445 11.268 1.00 0.00 H new ATOM 0 HG LEU A 34 11.250 3.134 9.278 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.118 4.861 7.525 1.00 0.00 H new ATOM 0 HD12 LEU A 34 9.689 3.800 7.516 1.00 0.00 H new ATOM 0 HD13 LEU A 34 9.580 5.434 8.212 1.00 0.00 H new ATOM 0 HD21 LEU A 34 12.311 5.331 9.633 1.00 0.00 H new ATOM 0 HD22 LEU A 34 10.818 5.922 10.401 1.00 0.00 H new ATOM 0 HD23 LEU A 34 11.753 4.613 11.163 1.00 0.00 H new ATOM 516 N SER A 35 10.243 0.554 10.282 1.00 0.00 N ATOM 517 CA SER A 35 11.239 -0.473 10.002 1.00 0.00 C ATOM 518 C SER A 35 10.696 -1.499 9.011 1.00 0.00 C ATOM 519 O SER A 35 11.402 -1.933 8.100 1.00 0.00 O ATOM 520 CB SER A 35 11.660 -1.171 11.296 1.00 0.00 C ATOM 521 OG SER A 35 12.323 -0.272 12.168 1.00 0.00 O ATOM 0 H SER A 35 10.005 0.652 11.269 1.00 0.00 H new ATOM 0 HA SER A 35 12.110 0.010 9.559 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.782 -1.583 11.793 1.00 0.00 H new ATOM 0 HB3 SER A 35 12.318 -2.009 11.064 1.00 0.00 H new ATOM 0 HG SER A 35 12.580 -0.742 12.989 1.00 0.00 H new ATOM 527 N LYS A 36 9.438 -1.883 9.196 1.00 0.00 N ATOM 528 CA LYS A 36 8.798 -2.857 8.319 1.00 0.00 C ATOM 529 C LYS A 36 8.555 -2.265 6.934 1.00 0.00 C ATOM 530 O LYS A 36 8.620 -2.971 5.927 1.00 0.00 O ATOM 531 CB LYS A 36 7.473 -3.325 8.925 1.00 0.00 C ATOM 532 CG LYS A 36 7.641 -4.312 10.067 1.00 0.00 C ATOM 533 CD LYS A 36 6.299 -4.753 10.626 1.00 0.00 C ATOM 534 CE LYS A 36 5.689 -3.685 11.521 1.00 0.00 C ATOM 535 NZ LYS A 36 4.758 -4.269 12.526 1.00 0.00 N ATOM 0 H LYS A 36 8.841 -1.535 9.946 1.00 0.00 H new ATOM 0 HA LYS A 36 9.466 -3.712 8.217 1.00 0.00 H new ATOM 0 HB2 LYS A 36 6.921 -2.457 9.285 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.869 -3.786 8.144 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.194 -5.184 9.717 1.00 0.00 H new ATOM 0 HG3 LYS A 36 8.234 -3.855 10.860 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.617 -4.974 9.805 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.425 -5.675 11.193 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.484 -3.144 12.034 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.154 -2.960 10.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 4.363 -3.509 13.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.985 -4.764 12.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.274 -4.942 13.128 1.00 0.00 H new ATOM 549 N HIS A 37 8.277 -0.966 6.891 1.00 0.00 N ATOM 550 CA HIS A 37 8.027 -0.279 5.629 1.00 0.00 C ATOM 551 C HIS A 37 9.253 -0.345 4.722 1.00 0.00 C ATOM 552 O HIS A 37 9.168 -0.792 3.579 1.00 0.00 O ATOM 553 CB HIS A 37 7.644 1.179 5.884 1.00 0.00 C ATOM 554 CG HIS A 37 7.956 2.089 4.737 1.00 0.00 C ATOM 555 ND1 HIS A 37 7.164 2.180 3.611 1.00 0.00 N ATOM 556 CD2 HIS A 37 8.979 2.955 4.546 1.00 0.00 C ATOM 557 CE1 HIS A 37 7.688 3.060 2.777 1.00 0.00 C ATOM 558 NE2 HIS A 37 8.790 3.545 3.320 1.00 0.00 N ATOM 0 H HIS A 37 8.219 -0.368 7.715 1.00 0.00 H new ATOM 0 HA HIS A 37 7.199 -0.781 5.128 1.00 0.00 H new ATOM 0 HB2 HIS A 37 6.577 1.233 6.100 1.00 0.00 H new ATOM 0 HB3 HIS A 37 8.168 1.534 6.772 1.00 0.00 H new ATOM 0 HD2 HIS A 37 9.792 3.146 5.230 1.00 0.00 H new ATOM 0 HE1 HIS A 37 7.284 3.336 1.814 1.00 0.00 H new ATOM 0 HE2 HIS A 37 9.401 4.244 2.898 1.00 0.00 H new ATOM 566 N ARG A 38 10.391 0.105 5.241 1.00 0.00 N ATOM 567 CA ARG A 38 11.633 0.099 4.478 1.00 0.00 C ATOM 568 C ARG A 38 11.767 -1.186 3.667 1.00 0.00 C ATOM 569 O ARG A 38 12.480 -1.228 2.664 1.00 0.00 O ATOM 570 CB ARG A 38 12.833 0.251 5.415 1.00 0.00 C ATOM 571 CG ARG A 38 13.269 1.693 5.617 1.00 0.00 C ATOM 572 CD ARG A 38 12.399 2.400 6.644 1.00 0.00 C ATOM 573 NE ARG A 38 12.842 2.139 8.010 1.00 0.00 N ATOM 574 CZ ARG A 38 14.007 2.552 8.497 1.00 0.00 C ATOM 575 NH1 ARG A 38 14.841 3.243 7.732 1.00 0.00 N ATOM 576 NH2 ARG A 38 14.340 2.275 9.751 1.00 0.00 N ATOM 0 H ARG A 38 10.478 0.478 6.186 1.00 0.00 H new ATOM 0 HA ARG A 38 11.610 0.943 3.788 1.00 0.00 H new ATOM 0 HB2 ARG A 38 12.585 -0.184 6.383 1.00 0.00 H new ATOM 0 HB3 ARG A 38 13.671 -0.320 5.015 1.00 0.00 H new ATOM 0 HG2 ARG A 38 14.309 1.718 5.941 1.00 0.00 H new ATOM 0 HG3 ARG A 38 13.219 2.226 4.667 1.00 0.00 H new ATOM 0 HD2 ARG A 38 12.417 3.474 6.456 1.00 0.00 H new ATOM 0 HD3 ARG A 38 11.365 2.073 6.530 1.00 0.00 H new ATOM 0 HE ARG A 38 12.223 1.610 8.625 1.00 0.00 H new ATOM 0 HH11 ARG A 38 14.589 3.458 6.768 1.00 0.00 H new ATOM 0 HH12 ARG A 38 15.735 3.559 8.108 1.00 0.00 H new ATOM 0 HH21 ARG A 38 13.701 1.744 10.343 1.00 0.00 H new ATOM 0 HH22 ARG A 38 15.235 2.593 10.123 1.00 0.00 H new ATOM 590 N ARG A 39 11.078 -2.233 4.109 1.00 0.00 N ATOM 591 CA ARG A 39 11.122 -3.520 3.426 1.00 0.00 C ATOM 592 C ARG A 39 10.535 -3.410 2.021 1.00 0.00 C ATOM 593 O ARG A 39 11.103 -3.924 1.057 1.00 0.00 O ATOM 594 CB ARG A 39 10.356 -4.574 4.228 1.00 0.00 C ATOM 595 CG ARG A 39 10.896 -4.780 5.634 1.00 0.00 C ATOM 596 CD ARG A 39 10.214 -5.949 6.327 1.00 0.00 C ATOM 597 NE ARG A 39 10.375 -7.196 5.583 1.00 0.00 N ATOM 598 CZ ARG A 39 10.106 -8.394 6.089 1.00 0.00 C ATOM 599 NH1 ARG A 39 9.665 -8.507 7.334 1.00 0.00 N ATOM 600 NH2 ARG A 39 10.278 -9.482 5.349 1.00 0.00 N ATOM 0 H ARG A 39 10.483 -2.215 4.937 1.00 0.00 H new ATOM 0 HA ARG A 39 12.166 -3.823 3.343 1.00 0.00 H new ATOM 0 HB2 ARG A 39 9.308 -4.281 4.290 1.00 0.00 H new ATOM 0 HB3 ARG A 39 10.391 -5.522 3.692 1.00 0.00 H new ATOM 0 HG2 ARG A 39 11.970 -4.958 5.590 1.00 0.00 H new ATOM 0 HG3 ARG A 39 10.747 -3.872 6.219 1.00 0.00 H new ATOM 0 HD2 ARG A 39 10.628 -6.068 7.328 1.00 0.00 H new ATOM 0 HD3 ARG A 39 9.152 -5.731 6.445 1.00 0.00 H new ATOM 0 HE ARG A 39 10.713 -7.144 4.622 1.00 0.00 H new ATOM 0 HH11 ARG A 39 9.532 -7.673 7.905 1.00 0.00 H new ATOM 0 HH12 ARG A 39 9.459 -9.428 7.720 1.00 0.00 H new ATOM 0 HH21 ARG A 39 10.617 -9.399 4.391 1.00 0.00 H new ATOM 0 HH22 ARG A 39 10.071 -10.402 5.739 1.00 0.00 H new ATOM 614 N THR A 40 9.394 -2.737 1.913 1.00 0.00 N ATOM 615 CA THR A 40 8.730 -2.560 0.628 1.00 0.00 C ATOM 616 C THR A 40 9.718 -2.118 -0.446 1.00 0.00 C ATOM 617 O THR A 40 9.492 -2.332 -1.638 1.00 0.00 O ATOM 618 CB THR A 40 7.593 -1.525 0.720 1.00 0.00 C ATOM 619 OG1 THR A 40 6.772 -1.593 -0.451 1.00 0.00 O ATOM 620 CG2 THR A 40 8.152 -0.119 0.873 1.00 0.00 C ATOM 0 H THR A 40 8.910 -2.305 2.701 1.00 0.00 H new ATOM 0 HA THR A 40 8.309 -3.528 0.355 1.00 0.00 H new ATOM 0 HB THR A 40 6.991 -1.757 1.599 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.653 -0.693 -0.819 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.330 0.594 0.936 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.752 -0.063 1.781 1.00 0.00 H new ATOM 0 HG23 THR A 40 8.775 0.121 0.011 1.00 0.00 H new ATOM 628 N HIS A 41 10.815 -1.502 -0.017 1.00 0.00 N ATOM 629 CA HIS A 41 11.839 -1.031 -0.942 1.00 0.00 C ATOM 630 C HIS A 41 12.675 -2.195 -1.466 1.00 0.00 C ATOM 631 O HIS A 41 12.748 -2.428 -2.673 1.00 0.00 O ATOM 632 CB HIS A 41 12.743 -0.006 -0.257 1.00 0.00 C ATOM 633 CG HIS A 41 12.117 1.349 -0.122 1.00 0.00 C ATOM 634 ND1 HIS A 41 11.372 1.885 0.873 1.00 0.00 N flip ATOM 635 CD2 HIS A 41 12.225 2.327 -1.088 1.00 0.00 C flip ATOM 636 CE1 HIS A 41 11.048 3.164 0.494 1.00 0.00 C flip ATOM 637 NE2 HIS A 41 11.575 3.407 -0.692 1.00 0.00 N flip ATOM 0 H HIS A 41 11.017 -1.317 0.966 1.00 0.00 H new ATOM 0 HA HIS A 41 11.340 -0.556 -1.787 1.00 0.00 H new ATOM 0 HB2 HIS A 41 13.010 -0.374 0.734 1.00 0.00 H new ATOM 0 HB3 HIS A 41 13.669 0.086 -0.824 1.00 0.00 H new ATOM 0 HD1 HIS A 41 11.102 1.425 1.742 1.00 0.00 H new ATOM 0 HD2 HIS A 41 12.758 2.226 -2.022 1.00 0.00 H new ATOM 0 HE1 HIS A 41 10.458 3.859 1.072 1.00 0.00 H new ATOM 703 N PRO A 46 9.488 0.596 -4.829 1.00 0.00 N ATOM 704 CA PRO A 46 10.074 1.406 -3.756 1.00 0.00 C ATOM 705 C PRO A 46 9.024 2.211 -2.998 1.00 0.00 C ATOM 706 O PRO A 46 9.332 2.871 -2.006 1.00 0.00 O ATOM 707 CB PRO A 46 11.030 2.341 -4.500 1.00 0.00 C ATOM 708 CG PRO A 46 10.472 2.436 -5.878 1.00 0.00 C ATOM 709 CD PRO A 46 9.848 1.098 -6.165 1.00 0.00 C ATOM 0 HA PRO A 46 10.560 0.790 -2.999 1.00 0.00 H new ATOM 0 HB2 PRO A 46 11.077 3.320 -4.024 1.00 0.00 H new ATOM 0 HB3 PRO A 46 12.045 1.943 -4.510 1.00 0.00 H new ATOM 0 HG2 PRO A 46 9.733 3.234 -5.945 1.00 0.00 H new ATOM 0 HG3 PRO A 46 11.255 2.665 -6.601 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.973 1.192 -6.808 1.00 0.00 H new ATOM 0 HD3 PRO A 46 10.545 0.430 -6.671 1.00 0.00 H new ATOM 717 N TYR A 47 7.784 2.151 -3.471 1.00 0.00 N ATOM 718 CA TYR A 47 6.689 2.876 -2.839 1.00 0.00 C ATOM 719 C TYR A 47 5.461 1.984 -2.685 1.00 0.00 C ATOM 720 O TYR A 47 5.117 1.219 -3.587 1.00 0.00 O ATOM 721 CB TYR A 47 6.332 4.118 -3.658 1.00 0.00 C ATOM 722 CG TYR A 47 7.521 4.995 -3.978 1.00 0.00 C ATOM 723 CD1 TYR A 47 7.971 5.948 -3.073 1.00 0.00 C ATOM 724 CD2 TYR A 47 8.195 4.869 -5.187 1.00 0.00 C ATOM 725 CE1 TYR A 47 9.057 6.751 -3.363 1.00 0.00 C ATOM 726 CE2 TYR A 47 9.283 5.667 -5.484 1.00 0.00 C ATOM 727 CZ TYR A 47 9.710 6.607 -4.569 1.00 0.00 C ATOM 728 OH TYR A 47 10.792 7.404 -4.861 1.00 0.00 O ATOM 0 H TYR A 47 7.512 1.607 -4.290 1.00 0.00 H new ATOM 0 HA TYR A 47 7.017 3.185 -1.847 1.00 0.00 H new ATOM 0 HB2 TYR A 47 5.861 3.805 -4.590 1.00 0.00 H new ATOM 0 HB3 TYR A 47 5.595 4.705 -3.110 1.00 0.00 H new ATOM 0 HD1 TYR A 47 7.463 6.063 -2.127 1.00 0.00 H new ATOM 0 HD2 TYR A 47 7.863 4.135 -5.906 1.00 0.00 H new ATOM 0 HE1 TYR A 47 9.393 7.488 -2.649 1.00 0.00 H new ATOM 0 HE2 TYR A 47 9.797 5.556 -6.428 1.00 0.00 H new ATOM 0 HH TYR A 47 11.137 7.174 -5.749 1.00 0.00 H new ATOM 738 N LYS A 48 4.803 2.087 -1.536 1.00 0.00 N ATOM 739 CA LYS A 48 3.611 1.292 -1.262 1.00 0.00 C ATOM 740 C LYS A 48 2.928 1.760 0.019 1.00 0.00 C ATOM 741 O LYS A 48 3.511 1.702 1.102 1.00 0.00 O ATOM 742 CB LYS A 48 3.977 -0.189 -1.146 1.00 0.00 C ATOM 743 CG LYS A 48 2.772 -1.113 -1.118 1.00 0.00 C ATOM 744 CD LYS A 48 3.179 -2.554 -0.859 1.00 0.00 C ATOM 745 CE LYS A 48 3.445 -2.800 0.619 1.00 0.00 C ATOM 746 NZ LYS A 48 3.599 -4.250 0.920 1.00 0.00 N ATOM 0 H LYS A 48 5.075 2.714 -0.778 1.00 0.00 H new ATOM 0 HA LYS A 48 2.917 1.424 -2.092 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.615 -0.464 -1.986 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.561 -0.340 -0.238 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.079 -0.785 -0.343 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.241 -1.049 -2.068 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.391 -3.224 -1.205 1.00 0.00 H new ATOM 0 HD3 LYS A 48 4.074 -2.790 -1.435 1.00 0.00 H new ATOM 0 HE2 LYS A 48 4.348 -2.269 0.919 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.624 -2.392 1.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.779 -4.376 1.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.728 -4.754 0.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 4.398 -4.634 0.377 1.00 0.00 H new ATOM 760 N CYS A 49 1.689 2.221 -0.111 1.00 0.00 N ATOM 761 CA CYS A 49 0.926 2.698 1.036 1.00 0.00 C ATOM 762 C CYS A 49 0.551 1.541 1.959 1.00 0.00 C ATOM 763 O CYS A 49 0.620 0.375 1.569 1.00 0.00 O ATOM 764 CB CYS A 49 -0.339 3.421 0.569 1.00 0.00 C ATOM 765 SG CYS A 49 -1.261 4.245 1.906 1.00 0.00 S ATOM 0 H CYS A 49 1.192 2.274 -1.000 1.00 0.00 H new ATOM 0 HA CYS A 49 1.552 3.396 1.592 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.064 4.164 -0.180 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.996 2.702 0.079 1.00 0.00 H new ATOM 0 HG CYS A 49 -1.515 5.473 1.565 1.00 0.00 H new ATOM 770 N ASP A 50 0.156 1.873 3.183 1.00 0.00 N ATOM 771 CA ASP A 50 -0.231 0.863 4.161 1.00 0.00 C ATOM 772 C ASP A 50 -1.742 0.861 4.372 1.00 0.00 C ATOM 773 O ASP A 50 -2.363 -0.197 4.469 1.00 0.00 O ATOM 774 CB ASP A 50 0.481 1.112 5.491 1.00 0.00 C ATOM 775 CG ASP A 50 -0.134 2.255 6.273 1.00 0.00 C ATOM 776 OD1 ASP A 50 0.217 3.421 5.995 1.00 0.00 O ATOM 777 OD2 ASP A 50 -0.969 1.985 7.161 1.00 0.00 O ATOM 0 H ASP A 50 0.095 2.833 3.522 1.00 0.00 H new ATOM 0 HA ASP A 50 0.065 -0.113 3.776 1.00 0.00 H new ATOM 0 HB2 ASP A 50 0.447 0.204 6.093 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.532 1.330 5.302 1.00 0.00 H new ATOM 782 N GLU A 51 -2.326 2.052 4.442 1.00 0.00 N ATOM 783 CA GLU A 51 -3.764 2.187 4.643 1.00 0.00 C ATOM 784 C GLU A 51 -4.536 1.342 3.633 1.00 0.00 C ATOM 785 O GLU A 51 -5.265 0.422 4.005 1.00 0.00 O ATOM 786 CB GLU A 51 -4.184 3.653 4.524 1.00 0.00 C ATOM 787 CG GLU A 51 -3.643 4.534 5.638 1.00 0.00 C ATOM 788 CD GLU A 51 -3.690 6.009 5.291 1.00 0.00 C ATOM 789 OE1 GLU A 51 -2.735 6.499 4.653 1.00 0.00 O ATOM 790 OE2 GLU A 51 -4.682 6.674 5.657 1.00 0.00 O ATOM 0 H GLU A 51 -1.826 2.938 4.363 1.00 0.00 H new ATOM 0 HA GLU A 51 -3.999 1.830 5.646 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -3.842 4.043 3.565 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -5.272 3.711 4.522 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -4.220 4.360 6.546 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -2.614 4.248 5.854 1.00 0.00 H new ATOM 797 N CYS A 52 -4.371 1.662 2.354 1.00 0.00 N ATOM 798 CA CYS A 52 -5.052 0.935 1.290 1.00 0.00 C ATOM 799 C CYS A 52 -4.329 -0.372 0.975 1.00 0.00 C ATOM 800 O CYS A 52 -4.945 -1.435 0.914 1.00 0.00 O ATOM 801 CB CYS A 52 -5.139 1.798 0.029 1.00 0.00 C ATOM 802 SG CYS A 52 -3.546 2.502 -0.502 1.00 0.00 S ATOM 0 H CYS A 52 -3.771 2.420 2.029 1.00 0.00 H new ATOM 0 HA CYS A 52 -6.060 0.700 1.632 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -5.546 1.196 -0.783 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -5.842 2.612 0.206 1.00 0.00 H new ATOM 0 HG CYS A 52 -3.758 3.474 -1.339 1.00 0.00 H new ATOM 807 N GLY A 53 -3.017 -0.284 0.776 1.00 0.00 N ATOM 808 CA GLY A 53 -2.232 -1.465 0.471 1.00 0.00 C ATOM 809 C GLY A 53 -1.880 -1.563 -1.000 1.00 0.00 C ATOM 810 O GLY A 53 -1.815 -2.658 -1.560 1.00 0.00 O ATOM 0 H GLY A 53 -2.484 0.585 0.821 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -1.315 -1.450 1.061 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -2.788 -2.354 0.768 1.00 0.00 H new ATOM 814 N LYS A 54 -1.653 -0.415 -1.630 1.00 0.00 N ATOM 815 CA LYS A 54 -1.306 -0.375 -3.046 1.00 0.00 C ATOM 816 C LYS A 54 0.162 -0.009 -3.236 1.00 0.00 C ATOM 817 O LYS A 54 0.750 0.688 -2.410 1.00 0.00 O ATOM 818 CB LYS A 54 -2.193 0.633 -3.780 1.00 0.00 C ATOM 819 CG LYS A 54 -2.093 0.542 -5.293 1.00 0.00 C ATOM 820 CD LYS A 54 -3.001 1.553 -5.974 1.00 0.00 C ATOM 821 CE LYS A 54 -4.456 1.111 -5.936 1.00 0.00 C ATOM 822 NZ LYS A 54 -5.323 1.988 -6.770 1.00 0.00 N ATOM 0 H LYS A 54 -1.703 0.500 -1.182 1.00 0.00 H new ATOM 0 HA LYS A 54 -1.471 -1.368 -3.464 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.230 0.476 -3.483 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.920 1.641 -3.466 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.061 0.712 -5.601 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -2.360 -0.464 -5.616 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -2.901 2.521 -5.484 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -2.687 1.686 -7.009 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -4.533 0.083 -6.289 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -4.812 1.122 -4.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -6.307 1.654 -6.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -5.270 2.965 -6.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -4.999 1.958 -7.758 1.00 0.00 H new ATOM 836 N ALA A 55 0.749 -0.484 -4.330 1.00 0.00 N ATOM 837 CA ALA A 55 2.147 -0.204 -4.630 1.00 0.00 C ATOM 838 C ALA A 55 2.275 0.915 -5.658 1.00 0.00 C ATOM 839 O ALA A 55 1.293 1.307 -6.289 1.00 0.00 O ATOM 840 CB ALA A 55 2.843 -1.463 -5.128 1.00 0.00 C ATOM 0 H ALA A 55 0.277 -1.065 -5.023 1.00 0.00 H new ATOM 0 HA ALA A 55 2.631 0.126 -3.711 1.00 0.00 H new ATOM 0 HB1 ALA A 55 3.887 -1.239 -5.348 1.00 0.00 H new ATOM 0 HB2 ALA A 55 2.792 -2.235 -4.360 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.349 -1.818 -6.033 1.00 0.00 H new ATOM 846 N PHE A 56 3.491 1.426 -5.821 1.00 0.00 N ATOM 847 CA PHE A 56 3.746 2.502 -6.772 1.00 0.00 C ATOM 848 C PHE A 56 5.210 2.511 -7.203 1.00 0.00 C ATOM 849 O PHE A 56 6.112 2.371 -6.376 1.00 0.00 O ATOM 850 CB PHE A 56 3.376 3.853 -6.157 1.00 0.00 C ATOM 851 CG PHE A 56 1.958 3.920 -5.667 1.00 0.00 C ATOM 852 CD1 PHE A 56 1.629 3.479 -4.395 1.00 0.00 C ATOM 853 CD2 PHE A 56 0.954 4.424 -6.478 1.00 0.00 C ATOM 854 CE1 PHE A 56 0.325 3.539 -3.942 1.00 0.00 C ATOM 855 CE2 PHE A 56 -0.353 4.487 -6.030 1.00 0.00 C ATOM 856 CZ PHE A 56 -0.667 4.045 -4.760 1.00 0.00 C ATOM 0 H PHE A 56 4.315 1.113 -5.307 1.00 0.00 H new ATOM 0 HA PHE A 56 3.127 2.329 -7.652 1.00 0.00 H new ATOM 0 HB2 PHE A 56 4.050 4.061 -5.326 1.00 0.00 H new ATOM 0 HB3 PHE A 56 3.533 4.636 -6.899 1.00 0.00 H new ATOM 0 HD1 PHE A 56 2.400 3.084 -3.751 1.00 0.00 H new ATOM 0 HD2 PHE A 56 1.195 4.772 -7.472 1.00 0.00 H new ATOM 0 HE1 PHE A 56 0.081 3.191 -2.949 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -1.127 4.881 -6.672 1.00 0.00 H new ATOM 0 HZ PHE A 56 -1.686 4.095 -4.407 1.00 0.00 H new ATOM 866 N ILE A 57 5.437 2.675 -8.502 1.00 0.00 N ATOM 867 CA ILE A 57 6.791 2.702 -9.042 1.00 0.00 C ATOM 868 C ILE A 57 7.455 4.052 -8.793 1.00 0.00 C ATOM 869 O ILE A 57 8.608 4.117 -8.368 1.00 0.00 O ATOM 870 CB ILE A 57 6.799 2.410 -10.554 1.00 0.00 C ATOM 871 CG1 ILE A 57 6.331 0.978 -10.822 1.00 0.00 C ATOM 872 CG2 ILE A 57 8.189 2.635 -11.130 1.00 0.00 C ATOM 873 CD1 ILE A 57 4.845 0.865 -11.079 1.00 0.00 C ATOM 0 H ILE A 57 4.702 2.791 -9.199 1.00 0.00 H new ATOM 0 HA ILE A 57 7.353 1.923 -8.526 1.00 0.00 H new ATOM 0 HB ILE A 57 6.108 3.096 -11.045 1.00 0.00 H new ATOM 0 HG12 ILE A 57 6.871 0.583 -11.682 1.00 0.00 H new ATOM 0 HG13 ILE A 57 6.592 0.353 -9.968 1.00 0.00 H new ATOM 0 HG21 ILE A 57 8.178 2.424 -12.199 1.00 0.00 H new ATOM 0 HG22 ILE A 57 8.487 3.671 -10.967 1.00 0.00 H new ATOM 0 HG23 ILE A 57 8.899 1.971 -10.637 1.00 0.00 H new ATOM 0 HD11 ILE A 57 4.585 -0.178 -11.261 1.00 0.00 H new ATOM 0 HD12 ILE A 57 4.297 1.229 -10.210 1.00 0.00 H new ATOM 0 HD13 ILE A 57 4.580 1.462 -11.951 1.00 0.00 H new ATOM 885 N GLN A 58 6.719 5.126 -9.060 1.00 0.00 N ATOM 886 CA GLN A 58 7.237 6.474 -8.864 1.00 0.00 C ATOM 887 C GLN A 58 6.706 7.078 -7.567 1.00 0.00 C ATOM 888 O GLN A 58 5.691 6.631 -7.033 1.00 0.00 O ATOM 889 CB GLN A 58 6.859 7.366 -10.048 1.00 0.00 C ATOM 890 CG GLN A 58 7.658 7.076 -11.307 1.00 0.00 C ATOM 891 CD GLN A 58 9.154 7.081 -11.063 1.00 0.00 C ATOM 892 OE1 GLN A 58 9.808 5.966 -11.368 1.00 0.00 O flip ATOM 893 NE2 GLN A 58 9.717 8.076 -10.605 1.00 0.00 N flip ATOM 0 H GLN A 58 5.763 5.088 -9.412 1.00 0.00 H new ATOM 0 HA GLN A 58 8.323 6.412 -8.797 1.00 0.00 H new ATOM 0 HB2 GLN A 58 5.798 7.239 -10.264 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.005 8.409 -9.767 1.00 0.00 H new ATOM 0 HG2 GLN A 58 7.362 6.105 -11.705 1.00 0.00 H new ATOM 0 HG3 GLN A 58 7.415 7.819 -12.066 1.00 0.00 H new ATOM 0 HE21 GLN A 58 9.176 8.912 -10.385 1.00 0.00 H new ATOM 0 HE22 GLN A 58 10.724 8.064 -10.446 1.00 0.00 H new ATOM 902 N ARG A 59 7.400 8.095 -7.067 1.00 0.00 N ATOM 903 CA ARG A 59 6.999 8.759 -5.832 1.00 0.00 C ATOM 904 C ARG A 59 5.782 9.650 -6.064 1.00 0.00 C ATOM 905 O ARG A 59 4.753 9.496 -5.407 1.00 0.00 O ATOM 906 CB ARG A 59 8.156 9.591 -5.276 1.00 0.00 C ATOM 907 CG ARG A 59 7.970 10.000 -3.824 1.00 0.00 C ATOM 908 CD ARG A 59 8.944 11.098 -3.426 1.00 0.00 C ATOM 909 NE ARG A 59 8.687 11.593 -2.076 1.00 0.00 N ATOM 910 CZ ARG A 59 9.067 12.793 -1.649 1.00 0.00 C ATOM 911 NH1 ARG A 59 9.716 13.615 -2.462 1.00 0.00 N ATOM 912 NH2 ARG A 59 8.797 13.172 -0.407 1.00 0.00 N ATOM 0 H ARG A 59 8.242 8.477 -7.498 1.00 0.00 H new ATOM 0 HA ARG A 59 6.732 7.991 -5.106 1.00 0.00 H new ATOM 0 HB2 ARG A 59 9.080 9.020 -5.368 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.273 10.487 -5.885 1.00 0.00 H new ATOM 0 HG2 ARG A 59 6.948 10.345 -3.670 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.114 9.133 -3.179 1.00 0.00 H new ATOM 0 HD2 ARG A 59 9.964 10.717 -3.485 1.00 0.00 H new ATOM 0 HD3 ARG A 59 8.870 11.923 -4.135 1.00 0.00 H new ATOM 0 HE ARG A 59 8.189 10.985 -1.426 1.00 0.00 H new ATOM 0 HH11 ARG A 59 9.925 13.327 -3.418 1.00 0.00 H new ATOM 0 HH12 ARG A 59 10.006 14.535 -2.131 1.00 0.00 H new ATOM 0 HH21 ARG A 59 8.297 12.542 0.221 1.00 0.00 H new ATOM 0 HH22 ARG A 59 9.089 14.093 -0.080 1.00 0.00 H new ATOM 926 N SER A 60 5.909 10.583 -7.002 1.00 0.00 N ATOM 927 CA SER A 60 4.822 11.502 -7.318 1.00 0.00 C ATOM 928 C SER A 60 3.476 10.785 -7.279 1.00 0.00 C ATOM 929 O SER A 60 2.521 11.266 -6.668 1.00 0.00 O ATOM 930 CB SER A 60 5.040 12.128 -8.697 1.00 0.00 C ATOM 931 OG SER A 60 6.205 12.934 -8.713 1.00 0.00 O ATOM 0 H SER A 60 6.754 10.722 -7.556 1.00 0.00 H new ATOM 0 HA SER A 60 4.816 12.291 -6.566 1.00 0.00 H new ATOM 0 HB2 SER A 60 5.128 11.342 -9.447 1.00 0.00 H new ATOM 0 HB3 SER A 60 4.173 12.731 -8.967 1.00 0.00 H new ATOM 0 HG SER A 60 6.323 13.321 -9.606 1.00 0.00 H new ATOM 937 N HIS A 61 3.408 9.632 -7.936 1.00 0.00 N ATOM 938 CA HIS A 61 2.179 8.847 -7.977 1.00 0.00 C ATOM 939 C HIS A 61 1.586 8.693 -6.580 1.00 0.00 C ATOM 940 O HIS A 61 0.375 8.816 -6.391 1.00 0.00 O ATOM 941 CB HIS A 61 2.448 7.470 -8.585 1.00 0.00 C ATOM 942 CG HIS A 61 3.063 7.527 -9.949 1.00 0.00 C ATOM 943 ND1 HIS A 61 3.544 8.573 -10.661 1.00 0.00 N flip ATOM 944 CD2 HIS A 61 3.238 6.413 -10.743 1.00 0.00 C flip ATOM 945 CE1 HIS A 61 3.996 8.078 -11.859 1.00 0.00 C flip ATOM 946 NE2 HIS A 61 3.801 6.772 -11.883 1.00 0.00 N flip ATOM 0 H HIS A 61 4.189 9.220 -8.447 1.00 0.00 H new ATOM 0 HA HIS A 61 1.459 9.377 -8.601 1.00 0.00 H new ATOM 0 HB2 HIS A 61 3.108 6.912 -7.921 1.00 0.00 H new ATOM 0 HB3 HIS A 61 1.510 6.917 -8.641 1.00 0.00 H new ATOM 0 HD2 HIS A 61 2.959 5.405 -10.475 1.00 0.00 H new ATOM 0 HE1 HIS A 61 4.439 8.661 -12.653 1.00 0.00 H new ATOM 0 HE2 HIS A 61 4.044 6.147 -12.651 1.00 0.00 H new ATOM 954 N LEU A 62 2.446 8.422 -5.604 1.00 0.00 N ATOM 955 CA LEU A 62 2.008 8.250 -4.224 1.00 0.00 C ATOM 956 C LEU A 62 1.726 9.599 -3.570 1.00 0.00 C ATOM 957 O LEU A 62 0.815 9.724 -2.751 1.00 0.00 O ATOM 958 CB LEU A 62 3.067 7.492 -3.422 1.00 0.00 C ATOM 959 CG LEU A 62 2.939 7.569 -1.900 1.00 0.00 C ATOM 960 CD1 LEU A 62 1.895 6.582 -1.402 1.00 0.00 C ATOM 961 CD2 LEU A 62 4.284 7.305 -1.238 1.00 0.00 C ATOM 0 H LEU A 62 3.451 8.317 -5.743 1.00 0.00 H new ATOM 0 HA LEU A 62 1.085 7.671 -4.232 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.035 6.443 -3.717 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.049 7.873 -3.704 1.00 0.00 H new ATOM 0 HG LEU A 62 2.616 8.575 -1.632 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.818 6.651 -0.317 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.930 6.817 -1.850 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.188 5.570 -1.681 1.00 0.00 H new ATOM 0 HD21 LEU A 62 4.174 7.364 -0.155 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.636 6.311 -1.514 1.00 0.00 H new ATOM 0 HD23 LEU A 62 5.006 8.051 -1.571 1.00 0.00 H new ATOM 973 N ILE A 63 2.512 10.604 -3.938 1.00 0.00 N ATOM 974 CA ILE A 63 2.345 11.944 -3.389 1.00 0.00 C ATOM 975 C ILE A 63 0.875 12.346 -3.358 1.00 0.00 C ATOM 976 O ILE A 63 0.318 12.620 -2.295 1.00 0.00 O ATOM 977 CB ILE A 63 3.133 12.988 -4.203 1.00 0.00 C ATOM 978 CG1 ILE A 63 4.621 12.632 -4.225 1.00 0.00 C ATOM 979 CG2 ILE A 63 2.924 14.379 -3.624 1.00 0.00 C ATOM 980 CD1 ILE A 63 5.253 12.590 -2.851 1.00 0.00 C ATOM 0 H ILE A 63 3.271 10.516 -4.614 1.00 0.00 H new ATOM 0 HA ILE A 63 2.734 11.919 -2.371 1.00 0.00 H new ATOM 0 HB ILE A 63 2.762 12.983 -5.228 1.00 0.00 H new ATOM 0 HG12 ILE A 63 4.747 11.661 -4.704 1.00 0.00 H new ATOM 0 HG13 ILE A 63 5.152 13.361 -4.838 1.00 0.00 H new ATOM 0 HG21 ILE A 63 3.487 15.105 -4.210 1.00 0.00 H new ATOM 0 HG22 ILE A 63 1.864 14.631 -3.656 1.00 0.00 H new ATOM 0 HG23 ILE A 63 3.271 14.399 -2.591 1.00 0.00 H new ATOM 0 HD11 ILE A 63 6.308 12.332 -2.943 1.00 0.00 H new ATOM 0 HD12 ILE A 63 5.159 13.567 -2.377 1.00 0.00 H new ATOM 0 HD13 ILE A 63 4.748 11.841 -2.241 1.00 0.00 H new ATOM 992 N GLY A 64 0.249 12.376 -4.531 1.00 0.00 N ATOM 993 CA GLY A 64 -1.152 12.744 -4.615 1.00 0.00 C ATOM 994 C GLY A 64 -2.056 11.745 -3.921 1.00 0.00 C ATOM 995 O GLY A 64 -3.031 12.125 -3.271 1.00 0.00 O ATOM 0 H GLY A 64 0.687 12.152 -5.424 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -1.293 13.728 -4.169 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -1.441 12.824 -5.663 1.00 0.00 H new ATOM 999 N HIS A 65 -1.734 10.462 -4.058 1.00 0.00 N ATOM 1000 CA HIS A 65 -2.526 9.405 -3.439 1.00 0.00 C ATOM 1001 C HIS A 65 -2.719 9.672 -1.950 1.00 0.00 C ATOM 1002 O HIS A 65 -3.800 9.447 -1.403 1.00 0.00 O ATOM 1003 CB HIS A 65 -1.850 8.048 -3.642 1.00 0.00 C ATOM 1004 CG HIS A 65 -2.326 6.994 -2.691 1.00 0.00 C ATOM 1005 ND1 HIS A 65 -1.891 6.655 -1.454 1.00 0.00 N flip ATOM 1006 CD2 HIS A 65 -3.373 6.142 -2.973 1.00 0.00 C flip ATOM 1007 CE1 HIS A 65 -2.675 5.616 -1.017 1.00 0.00 C flip ATOM 1008 NE2 HIS A 65 -3.562 5.326 -1.952 1.00 0.00 N flip ATOM 0 H HIS A 65 -0.931 10.130 -4.592 1.00 0.00 H new ATOM 0 HA HIS A 65 -3.505 9.391 -3.917 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -2.028 7.712 -4.663 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -0.772 8.168 -3.529 1.00 0.00 H new ATOM 0 HD1 HIS A 65 -1.124 7.091 -0.942 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -3.949 6.142 -3.887 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -2.582 5.117 -0.064 1.00 0.00 H new ATOM 1016 N HIS A 66 -1.665 10.153 -1.298 1.00 0.00 N ATOM 1017 CA HIS A 66 -1.720 10.451 0.129 1.00 0.00 C ATOM 1018 C HIS A 66 -2.992 11.218 0.476 1.00 0.00 C ATOM 1019 O HIS A 66 -3.485 11.146 1.602 1.00 0.00 O ATOM 1020 CB HIS A 66 -0.492 11.260 0.550 1.00 0.00 C ATOM 1021 CG HIS A 66 0.660 10.412 0.993 1.00 0.00 C ATOM 1022 ND1 HIS A 66 1.385 10.431 2.136 1.00 0.00 N flip ATOM 1023 CD2 HIS A 66 1.191 9.400 0.221 1.00 0.00 C flip ATOM 1024 CE1 HIS A 66 2.330 9.440 2.036 1.00 0.00 C flip ATOM 1025 NE2 HIS A 66 2.192 8.833 0.871 1.00 0.00 N flip ATOM 0 H HIS A 66 -0.763 10.345 -1.735 1.00 0.00 H new ATOM 0 HA HIS A 66 -1.728 9.506 0.672 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -0.174 11.883 -0.286 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -0.771 11.933 1.361 1.00 0.00 H new ATOM 0 HD1 HIS A 66 1.254 11.064 2.925 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.843 9.115 -0.761 1.00 0.00 H new ATOM 0 HE1 HIS A 66 3.066 9.196 2.788 1.00 0.00 H new ATOM 1033 N ARG A 67 -3.518 11.953 -0.498 1.00 0.00 N ATOM 1034 CA ARG A 67 -4.732 12.735 -0.295 1.00 0.00 C ATOM 1035 C ARG A 67 -5.972 11.907 -0.615 1.00 0.00 C ATOM 1036 O ARG A 67 -7.000 12.443 -1.030 1.00 0.00 O ATOM 1037 CB ARG A 67 -4.706 13.992 -1.167 1.00 0.00 C ATOM 1038 CG ARG A 67 -4.028 15.180 -0.504 1.00 0.00 C ATOM 1039 CD ARG A 67 -4.318 16.474 -1.248 1.00 0.00 C ATOM 1040 NE ARG A 67 -5.751 16.710 -1.398 1.00 0.00 N ATOM 1041 CZ ARG A 67 -6.464 16.274 -2.431 1.00 0.00 C ATOM 1042 NH1 ARG A 67 -5.879 15.582 -3.400 1.00 0.00 N ATOM 1043 NH2 ARG A 67 -7.764 16.529 -2.497 1.00 0.00 N ATOM 0 H ARG A 67 -3.123 12.024 -1.436 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.774 13.029 0.754 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -4.191 13.765 -2.101 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -5.729 14.266 -1.425 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -4.371 15.267 0.527 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -2.951 15.013 -0.469 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -3.867 17.309 -0.712 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.852 16.438 -2.233 1.00 0.00 H new ATOM 0 HE ARG A 67 -6.231 17.239 -0.670 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.880 15.383 -3.353 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -6.429 15.248 -4.192 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -8.218 17.061 -1.754 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -8.310 16.194 -3.291 1.00 0.00 H new ATOM 1057 N VAL A 68 -5.869 10.596 -0.419 1.00 0.00 N ATOM 1058 CA VAL A 68 -6.982 9.693 -0.685 1.00 0.00 C ATOM 1059 C VAL A 68 -7.649 9.245 0.611 1.00 0.00 C ATOM 1060 O VAL A 68 -8.797 8.800 0.609 1.00 0.00 O ATOM 1061 CB VAL A 68 -6.521 8.450 -1.469 1.00 0.00 C ATOM 1062 CG1 VAL A 68 -5.580 7.605 -0.624 1.00 0.00 C ATOM 1063 CG2 VAL A 68 -7.721 7.632 -1.924 1.00 0.00 C ATOM 0 H VAL A 68 -5.025 10.136 -0.077 1.00 0.00 H new ATOM 0 HA VAL A 68 -7.702 10.247 -1.287 1.00 0.00 H new ATOM 0 HB VAL A 68 -5.978 8.781 -2.355 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -5.265 6.731 -1.194 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -4.705 8.196 -0.352 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.095 7.281 0.281 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -7.377 6.758 -2.476 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -8.293 7.310 -1.054 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -8.354 8.242 -2.568 1.00 0.00 H new