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 120:sc= 0.745 USER MOD Set 1.2: A 52 CYS SG : rot -62:sc= -0.772 USER MOD Set 1.3: A 65 HIS : no HD1:sc= -3.75! X(o=-3.8!,f=-4.1) USER MOD Set 2.1: A 21 CYS SG : rot 50:sc= -0.98 USER MOD Set 2.2: A 24 CYS SG : rot -55:sc= -2.37 USER MOD Set 2.3: A 26 LYS NZ :NH3+ -158:sc= -0.147 (180deg=0) USER MOD Set 2.4: A 37 HIS :FLIP no HD1:sc= -3.76! C(o=-12!,f=-9.4!) USER MOD Set 2.5: A 41 HIS : no HD1:sc= -1.86 K(o=-9.4,f=-11) USER MOD Set 2.6: A 48 LYS NZ :NH3+ -151:sc= -0.291 (180deg=-0.634) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 144:sc= -0.166 (180deg=-0.846) 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 K(o=0,f=-1.6) USER MOD Single : A 31 SER OG : rot 180:sc=-0.00121 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+ -177:sc= 0 (180deg=-0.00668) USER MOD Single : A 40 THR OG1 : rot 150:sc= 0 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= -0.45 K(o=-0.45,f=-1.5) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 61 HIS :FLIP no HD1:sc= -2.09! F(o=-2.7,f=-2.1!) USER MOD Single : A 66 HIS :FLIP no HE2:sc= -1.94 F(o=-3.7!,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 285 N TYR A 19 10.057 7.481 16.237 1.00 0.00 N ATOM 286 CA TYR A 19 10.892 7.063 15.118 1.00 0.00 C ATOM 287 C TYR A 19 10.302 7.533 13.792 1.00 0.00 C ATOM 288 O TYR A 19 9.086 7.525 13.602 1.00 0.00 O ATOM 289 CB TYR A 19 11.045 5.541 15.110 1.00 0.00 C ATOM 290 CG TYR A 19 11.918 5.014 16.227 1.00 0.00 C ATOM 291 CD1 TYR A 19 11.687 5.379 17.547 1.00 0.00 C ATOM 292 CD2 TYR A 19 12.973 4.150 15.961 1.00 0.00 C ATOM 293 CE1 TYR A 19 12.482 4.901 18.570 1.00 0.00 C ATOM 294 CE2 TYR A 19 13.773 3.665 16.978 1.00 0.00 C ATOM 295 CZ TYR A 19 13.524 4.044 18.281 1.00 0.00 C ATOM 296 OH TYR A 19 14.318 3.564 19.297 1.00 0.00 O ATOM 0 HA TYR A 19 11.874 7.520 15.240 1.00 0.00 H new ATOM 0 HB2 TYR A 19 10.058 5.085 15.186 1.00 0.00 H new ATOM 0 HB3 TYR A 19 11.467 5.232 14.154 1.00 0.00 H new ATOM 0 HD1 TYR A 19 10.871 6.048 17.777 1.00 0.00 H new ATOM 0 HD2 TYR A 19 13.171 3.852 14.942 1.00 0.00 H new ATOM 0 HE1 TYR A 19 12.289 5.196 19.591 1.00 0.00 H new ATOM 0 HE2 TYR A 19 14.588 2.993 16.754 1.00 0.00 H new ATOM 0 HH TYR A 19 15.004 2.972 18.924 1.00 0.00 H new ATOM 306 N LYS A 20 11.174 7.941 12.876 1.00 0.00 N ATOM 307 CA LYS A 20 10.742 8.414 11.566 1.00 0.00 C ATOM 308 C LYS A 20 11.625 7.839 10.463 1.00 0.00 C ATOM 309 O LYS A 20 12.844 7.747 10.614 1.00 0.00 O ATOM 310 CB LYS A 20 10.775 9.943 11.516 1.00 0.00 C ATOM 311 CG LYS A 20 10.233 10.521 10.220 1.00 0.00 C ATOM 312 CD LYS A 20 10.213 12.040 10.252 1.00 0.00 C ATOM 313 CE LYS A 20 10.294 12.628 8.852 1.00 0.00 C ATOM 314 NZ LYS A 20 11.661 12.501 8.275 1.00 0.00 N ATOM 0 H LYS A 20 12.184 7.954 13.017 1.00 0.00 H new ATOM 0 HA LYS A 20 9.719 8.074 11.403 1.00 0.00 H new ATOM 0 HB2 LYS A 20 10.196 10.338 12.351 1.00 0.00 H new ATOM 0 HB3 LYS A 20 11.802 10.281 11.653 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.846 10.182 9.385 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.224 10.147 10.047 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.300 12.383 10.739 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.049 12.403 10.849 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.578 12.123 8.204 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.009 13.680 8.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.591 12.317 7.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.188 13.384 8.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 12.160 11.713 8.735 1.00 0.00 H new ATOM 328 N CYS A 21 11.003 7.456 9.353 1.00 0.00 N ATOM 329 CA CYS A 21 11.732 6.891 8.223 1.00 0.00 C ATOM 330 C CYS A 21 12.128 7.982 7.232 1.00 0.00 C ATOM 331 O CYS A 21 11.542 8.099 6.155 1.00 0.00 O ATOM 332 CB CYS A 21 10.882 5.831 7.520 1.00 0.00 C ATOM 333 SG CYS A 21 11.832 4.717 6.435 1.00 0.00 S ATOM 0 H CYS A 21 9.995 7.527 9.212 1.00 0.00 H new ATOM 0 HA CYS A 21 12.640 6.424 8.604 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.367 5.235 8.273 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.114 6.330 6.928 1.00 0.00 H new ATOM 0 HG CYS A 21 12.857 4.249 7.084 1.00 0.00 H new ATOM 338 N ASP A 22 13.126 8.776 7.603 1.00 0.00 N ATOM 339 CA ASP A 22 13.602 9.857 6.746 1.00 0.00 C ATOM 340 C ASP A 22 13.551 9.448 5.277 1.00 0.00 C ATOM 341 O ASP A 22 13.320 10.279 4.400 1.00 0.00 O ATOM 342 CB ASP A 22 15.029 10.250 7.130 1.00 0.00 C ATOM 343 CG ASP A 22 16.059 9.264 6.615 1.00 0.00 C ATOM 344 OD1 ASP A 22 16.125 8.138 7.152 1.00 0.00 O ATOM 345 OD2 ASP A 22 16.799 9.618 5.674 1.00 0.00 O ATOM 0 H ASP A 22 13.621 8.692 8.491 1.00 0.00 H new ATOM 0 HA ASP A 22 12.946 10.716 6.888 1.00 0.00 H new ATOM 0 HB2 ASP A 22 15.249 11.241 6.734 1.00 0.00 H new ATOM 0 HB3 ASP A 22 15.105 10.317 8.215 1.00 0.00 H new ATOM 350 N GLU A 23 13.771 8.163 5.018 1.00 0.00 N ATOM 351 CA GLU A 23 13.752 7.645 3.655 1.00 0.00 C ATOM 352 C GLU A 23 12.513 8.128 2.907 1.00 0.00 C ATOM 353 O GLU A 23 12.613 8.704 1.823 1.00 0.00 O ATOM 354 CB GLU A 23 13.791 6.115 3.666 1.00 0.00 C ATOM 355 CG GLU A 23 15.198 5.543 3.643 1.00 0.00 C ATOM 356 CD GLU A 23 15.211 4.026 3.640 1.00 0.00 C ATOM 357 OE1 GLU A 23 14.452 3.425 4.429 1.00 0.00 O ATOM 358 OE2 GLU A 23 15.980 3.441 2.849 1.00 0.00 O ATOM 0 H GLU A 23 13.964 7.462 5.733 1.00 0.00 H new ATOM 0 HA GLU A 23 14.636 8.020 3.139 1.00 0.00 H new ATOM 0 HB2 GLU A 23 13.275 5.753 4.555 1.00 0.00 H new ATOM 0 HB3 GLU A 23 13.241 5.740 2.803 1.00 0.00 H new ATOM 0 HG2 GLU A 23 15.721 5.909 2.759 1.00 0.00 H new ATOM 0 HG3 GLU A 23 15.748 5.906 4.511 1.00 0.00 H new ATOM 365 N CYS A 24 11.344 7.888 3.493 1.00 0.00 N ATOM 366 CA CYS A 24 10.084 8.296 2.883 1.00 0.00 C ATOM 367 C CYS A 24 9.454 9.450 3.657 1.00 0.00 C ATOM 368 O CYS A 24 9.044 10.452 3.074 1.00 0.00 O ATOM 369 CB CYS A 24 9.114 7.114 2.828 1.00 0.00 C ATOM 370 SG CYS A 24 8.963 6.202 4.397 1.00 0.00 S ATOM 0 H CYS A 24 11.244 7.413 4.390 1.00 0.00 H new ATOM 0 HA CYS A 24 10.293 8.634 1.868 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.129 7.479 2.536 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.442 6.425 2.050 1.00 0.00 H new ATOM 0 HG CYS A 24 10.142 5.825 4.795 1.00 0.00 H new ATOM 375 N GLY A 25 9.381 9.300 4.977 1.00 0.00 N ATOM 376 CA GLY A 25 8.799 10.336 5.810 1.00 0.00 C ATOM 377 C GLY A 25 7.681 9.814 6.689 1.00 0.00 C ATOM 378 O GLY A 25 6.764 10.554 7.047 1.00 0.00 O ATOM 0 H GLY A 25 9.714 8.480 5.483 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.576 10.773 6.437 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.415 11.135 5.176 1.00 0.00 H new ATOM 382 N LYS A 26 7.753 8.534 7.038 1.00 0.00 N ATOM 383 CA LYS A 26 6.739 7.911 7.881 1.00 0.00 C ATOM 384 C LYS A 26 7.208 7.835 9.330 1.00 0.00 C ATOM 385 O LYS A 26 8.363 8.133 9.635 1.00 0.00 O ATOM 386 CB LYS A 26 6.410 6.508 7.366 1.00 0.00 C ATOM 387 CG LYS A 26 5.267 6.480 6.366 1.00 0.00 C ATOM 388 CD LYS A 26 5.437 5.358 5.355 1.00 0.00 C ATOM 389 CE LYS A 26 5.206 3.996 5.990 1.00 0.00 C ATOM 390 NZ LYS A 26 4.679 3.009 5.007 1.00 0.00 N ATOM 0 H LYS A 26 8.504 7.907 6.750 1.00 0.00 H new ATOM 0 HA LYS A 26 5.840 8.526 7.840 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.299 6.083 6.901 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.157 5.869 8.212 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.322 6.354 6.895 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.215 7.436 5.845 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.737 5.500 4.531 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.440 5.398 4.931 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.142 3.627 6.409 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.503 4.095 6.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.193 2.241 5.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.009 3.481 4.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.467 2.615 4.454 1.00 0.00 H new ATOM 404 N SER A 27 6.305 7.434 10.219 1.00 0.00 N ATOM 405 CA SER A 27 6.626 7.321 11.637 1.00 0.00 C ATOM 406 C SER A 27 5.838 6.186 12.284 1.00 0.00 C ATOM 407 O SER A 27 4.710 5.893 11.888 1.00 0.00 O ATOM 408 CB SER A 27 6.327 8.638 12.356 1.00 0.00 C ATOM 409 OG SER A 27 4.968 9.007 12.200 1.00 0.00 O ATOM 0 H SER A 27 5.345 7.182 9.982 1.00 0.00 H new ATOM 0 HA SER A 27 7.689 7.099 11.726 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.561 8.538 13.416 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.969 9.426 11.961 1.00 0.00 H new ATOM 0 HG SER A 27 4.802 9.851 12.670 1.00 0.00 H new ATOM 415 N PHE A 28 6.442 5.548 13.281 1.00 0.00 N ATOM 416 CA PHE A 28 5.799 4.444 13.984 1.00 0.00 C ATOM 417 C PHE A 28 6.098 4.502 15.479 1.00 0.00 C ATOM 418 O PHE A 28 7.044 5.162 15.908 1.00 0.00 O ATOM 419 CB PHE A 28 6.268 3.105 13.410 1.00 0.00 C ATOM 420 CG PHE A 28 6.099 2.998 11.922 1.00 0.00 C ATOM 421 CD1 PHE A 28 6.918 3.714 11.065 1.00 0.00 C ATOM 422 CD2 PHE A 28 5.119 2.181 11.380 1.00 0.00 C ATOM 423 CE1 PHE A 28 6.765 3.618 9.694 1.00 0.00 C ATOM 424 CE2 PHE A 28 4.962 2.080 10.011 1.00 0.00 C ATOM 425 CZ PHE A 28 5.785 2.800 9.167 1.00 0.00 C ATOM 0 H PHE A 28 7.376 5.777 13.620 1.00 0.00 H new ATOM 0 HA PHE A 28 4.722 4.535 13.844 1.00 0.00 H new ATOM 0 HB2 PHE A 28 7.319 2.960 13.659 1.00 0.00 H new ATOM 0 HB3 PHE A 28 5.713 2.299 13.889 1.00 0.00 H new ATOM 0 HD1 PHE A 28 7.686 4.355 11.472 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.471 1.617 12.035 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.411 4.182 9.037 1.00 0.00 H new ATOM 0 HE2 PHE A 28 4.196 1.438 9.601 1.00 0.00 H new ATOM 0 HZ PHE A 28 5.662 2.723 8.097 1.00 0.00 H new ATOM 435 N SER A 29 5.282 3.808 16.267 1.00 0.00 N ATOM 436 CA SER A 29 5.456 3.784 17.714 1.00 0.00 C ATOM 437 C SER A 29 6.535 2.783 18.116 1.00 0.00 C ATOM 438 O SER A 29 7.397 3.081 18.943 1.00 0.00 O ATOM 439 CB SER A 29 4.135 3.431 18.401 1.00 0.00 C ATOM 440 OG SER A 29 3.117 4.355 18.056 1.00 0.00 O ATOM 0 H SER A 29 4.495 3.256 15.927 1.00 0.00 H new ATOM 0 HA SER A 29 5.770 4.777 18.034 1.00 0.00 H new ATOM 0 HB2 SER A 29 3.830 2.425 18.114 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.274 3.425 19.482 1.00 0.00 H new ATOM 0 HG SER A 29 2.283 4.106 18.506 1.00 0.00 H new ATOM 446 N HIS A 30 6.479 1.594 17.524 1.00 0.00 N ATOM 447 CA HIS A 30 7.452 0.548 17.819 1.00 0.00 C ATOM 448 C HIS A 30 8.531 0.491 16.742 1.00 0.00 C ATOM 449 O HIS A 30 8.248 0.654 15.556 1.00 0.00 O ATOM 450 CB HIS A 30 6.755 -0.809 17.931 1.00 0.00 C ATOM 451 CG HIS A 30 7.424 -1.749 18.885 1.00 0.00 C ATOM 452 ND1 HIS A 30 8.352 -2.689 18.488 1.00 0.00 N ATOM 453 CD2 HIS A 30 7.298 -1.890 20.225 1.00 0.00 C ATOM 454 CE1 HIS A 30 8.766 -3.369 19.543 1.00 0.00 C ATOM 455 NE2 HIS A 30 8.142 -2.903 20.609 1.00 0.00 N ATOM 0 H HIS A 30 5.771 1.331 16.838 1.00 0.00 H new ATOM 0 HA HIS A 30 7.926 0.785 18.772 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.724 -0.654 18.250 1.00 0.00 H new ATOM 0 HB3 HIS A 30 6.717 -1.271 16.945 1.00 0.00 H new ATOM 0 HD2 HIS A 30 6.654 -1.313 20.872 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.491 -4.169 19.534 1.00 0.00 H new ATOM 0 HE2 HIS A 30 8.267 -3.241 21.563 1.00 0.00 H new ATOM 463 N SER A 31 9.770 0.258 17.165 1.00 0.00 N ATOM 464 CA SER A 31 10.893 0.184 16.237 1.00 0.00 C ATOM 465 C SER A 31 10.780 -1.048 15.344 1.00 0.00 C ATOM 466 O SER A 31 10.946 -0.963 14.128 1.00 0.00 O ATOM 467 CB SER A 31 12.215 0.151 17.006 1.00 0.00 C ATOM 468 OG SER A 31 12.233 -0.910 17.945 1.00 0.00 O ATOM 0 H SER A 31 10.021 0.117 18.144 1.00 0.00 H new ATOM 0 HA SER A 31 10.870 1.072 15.605 1.00 0.00 H new ATOM 0 HB2 SER A 31 13.043 0.036 16.307 1.00 0.00 H new ATOM 0 HB3 SER A 31 12.363 1.100 17.522 1.00 0.00 H new ATOM 0 HG SER A 31 13.089 -0.910 18.422 1.00 0.00 H new ATOM 474 N SER A 32 10.495 -2.192 15.958 1.00 0.00 N ATOM 475 CA SER A 32 10.363 -3.443 15.221 1.00 0.00 C ATOM 476 C SER A 32 9.528 -3.244 13.959 1.00 0.00 C ATOM 477 O SER A 32 9.903 -3.694 12.876 1.00 0.00 O ATOM 478 CB SER A 32 9.725 -4.516 16.105 1.00 0.00 C ATOM 479 OG SER A 32 9.861 -5.802 15.526 1.00 0.00 O ATOM 0 H SER A 32 10.351 -2.278 16.964 1.00 0.00 H new ATOM 0 HA SER A 32 11.360 -3.771 14.928 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.193 -4.506 17.089 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.669 -4.290 16.252 1.00 0.00 H new ATOM 0 HG SER A 32 9.446 -6.470 16.111 1.00 0.00 H new ATOM 485 N ASP A 33 8.395 -2.568 14.109 1.00 0.00 N ATOM 486 CA ASP A 33 7.505 -2.308 12.982 1.00 0.00 C ATOM 487 C ASP A 33 8.231 -1.538 11.883 1.00 0.00 C ATOM 488 O ASP A 33 8.310 -1.991 10.741 1.00 0.00 O ATOM 489 CB ASP A 33 6.277 -1.524 13.445 1.00 0.00 C ATOM 490 CG ASP A 33 5.346 -2.359 14.303 1.00 0.00 C ATOM 491 OD1 ASP A 33 4.987 -3.475 13.874 1.00 0.00 O ATOM 492 OD2 ASP A 33 4.976 -1.896 15.402 1.00 0.00 O ATOM 0 H ASP A 33 8.070 -2.190 14.999 1.00 0.00 H new ATOM 0 HA ASP A 33 7.182 -3.267 12.577 1.00 0.00 H new ATOM 0 HB2 ASP A 33 6.600 -0.649 14.010 1.00 0.00 H new ATOM 0 HB3 ASP A 33 5.733 -1.158 12.574 1.00 0.00 H new ATOM 497 N LEU A 34 8.759 -0.371 12.236 1.00 0.00 N ATOM 498 CA LEU A 34 9.478 0.464 11.279 1.00 0.00 C ATOM 499 C LEU A 34 10.516 -0.352 10.516 1.00 0.00 C ATOM 500 O LEU A 34 10.603 -0.274 9.291 1.00 0.00 O ATOM 501 CB LEU A 34 10.158 1.630 12.000 1.00 0.00 C ATOM 502 CG LEU A 34 11.172 2.426 11.179 1.00 0.00 C ATOM 503 CD1 LEU A 34 10.493 3.090 9.990 1.00 0.00 C ATOM 504 CD2 LEU A 34 11.864 3.466 12.048 1.00 0.00 C ATOM 0 H LEU A 34 8.703 0.018 13.177 1.00 0.00 H new ATOM 0 HA LEU A 34 8.756 0.858 10.564 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.386 2.315 12.350 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.662 1.240 12.884 1.00 0.00 H new ATOM 0 HG LEU A 34 11.927 1.736 10.802 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.230 3.652 9.417 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.045 2.327 9.354 1.00 0.00 H new ATOM 0 HD13 LEU A 34 9.717 3.767 10.346 1.00 0.00 H new ATOM 0 HD21 LEU A 34 12.582 4.023 11.446 1.00 0.00 H new ATOM 0 HD22 LEU A 34 11.122 4.153 12.455 1.00 0.00 H new ATOM 0 HD23 LEU A 34 12.385 2.968 12.866 1.00 0.00 H new ATOM 516 N SER A 35 11.299 -1.137 11.249 1.00 0.00 N ATOM 517 CA SER A 35 12.333 -1.968 10.642 1.00 0.00 C ATOM 518 C SER A 35 11.765 -2.779 9.482 1.00 0.00 C ATOM 519 O SER A 35 12.329 -2.799 8.388 1.00 0.00 O ATOM 520 CB SER A 35 12.941 -2.906 11.686 1.00 0.00 C ATOM 521 OG SER A 35 14.075 -3.579 11.167 1.00 0.00 O ATOM 0 H SER A 35 11.237 -1.215 12.264 1.00 0.00 H new ATOM 0 HA SER A 35 13.113 -1.312 10.256 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.226 -2.336 12.570 1.00 0.00 H new ATOM 0 HB3 SER A 35 12.195 -3.635 12.003 1.00 0.00 H new ATOM 0 HG SER A 35 14.447 -4.171 11.854 1.00 0.00 H new ATOM 527 N LYS A 36 10.644 -3.448 9.728 1.00 0.00 N ATOM 528 CA LYS A 36 9.996 -4.261 8.706 1.00 0.00 C ATOM 529 C LYS A 36 9.531 -3.398 7.538 1.00 0.00 C ATOM 530 O LYS A 36 9.689 -3.771 6.375 1.00 0.00 O ATOM 531 CB LYS A 36 8.806 -5.015 9.303 1.00 0.00 C ATOM 532 CG LYS A 36 9.195 -6.007 10.385 1.00 0.00 C ATOM 533 CD LYS A 36 8.163 -7.114 10.525 1.00 0.00 C ATOM 534 CE LYS A 36 8.282 -7.821 11.866 1.00 0.00 C ATOM 535 NZ LYS A 36 9.590 -8.519 12.011 1.00 0.00 N ATOM 0 H LYS A 36 10.165 -3.443 10.628 1.00 0.00 H new ATOM 0 HA LYS A 36 10.725 -4.981 8.335 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.102 -4.294 9.719 1.00 0.00 H new ATOM 0 HB3 LYS A 36 8.286 -5.546 8.506 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.166 -6.442 10.149 1.00 0.00 H new ATOM 0 HG3 LYS A 36 9.302 -5.486 11.336 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.162 -6.695 10.421 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.291 -7.836 9.719 1.00 0.00 H new ATOM 0 HE2 LYS A 36 8.167 -7.095 12.671 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.472 -8.543 11.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 9.612 -9.031 12.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.712 -9.194 11.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.360 -7.821 11.989 1.00 0.00 H new ATOM 549 N HIS A 37 8.958 -2.241 7.855 1.00 0.00 N ATOM 550 CA HIS A 37 8.471 -1.323 6.831 1.00 0.00 C ATOM 551 C HIS A 37 9.587 -0.953 5.858 1.00 0.00 C ATOM 552 O HIS A 37 9.442 -1.104 4.645 1.00 0.00 O ATOM 553 CB HIS A 37 7.902 -0.060 7.477 1.00 0.00 C ATOM 554 CG HIS A 37 7.998 1.154 6.605 1.00 0.00 C ATOM 555 ND1 HIS A 37 8.715 2.294 6.749 1.00 0.00 N flip ATOM 556 CD2 HIS A 37 7.300 1.289 5.424 1.00 0.00 C flip ATOM 557 CE1 HIS A 37 8.440 3.087 5.663 1.00 0.00 C flip ATOM 558 NE2 HIS A 37 7.584 2.458 4.878 1.00 0.00 N flip ATOM 0 H HIS A 37 8.820 -1.917 8.812 1.00 0.00 H new ATOM 0 HA HIS A 37 7.680 -1.825 6.275 1.00 0.00 H new ATOM 0 HB2 HIS A 37 6.856 -0.232 7.733 1.00 0.00 H new ATOM 0 HB3 HIS A 37 8.431 0.131 8.411 1.00 0.00 H new ATOM 0 HD2 HIS A 37 6.626 0.554 5.010 1.00 0.00 H new ATOM 0 HE1 HIS A 37 8.856 4.067 5.480 1.00 0.00 H new ATOM 0 HE2 HIS A 37 7.207 2.814 4.000 1.00 0.00 H new ATOM 566 N ARG A 38 10.700 -0.467 6.399 1.00 0.00 N ATOM 567 CA ARG A 38 11.839 -0.074 5.579 1.00 0.00 C ATOM 568 C ARG A 38 12.042 -1.051 4.425 1.00 0.00 C ATOM 569 O ARG A 38 12.546 -0.680 3.365 1.00 0.00 O ATOM 570 CB ARG A 38 13.108 -0.004 6.431 1.00 0.00 C ATOM 571 CG ARG A 38 13.392 1.381 6.989 1.00 0.00 C ATOM 572 CD ARG A 38 14.058 1.306 8.354 1.00 0.00 C ATOM 573 NE ARG A 38 15.515 1.300 8.253 1.00 0.00 N ATOM 574 CZ ARG A 38 16.321 1.673 9.240 1.00 0.00 C ATOM 575 NH1 ARG A 38 15.815 2.080 10.397 1.00 0.00 N ATOM 576 NH2 ARG A 38 17.637 1.640 9.072 1.00 0.00 N ATOM 0 H ARG A 38 10.837 -0.336 7.401 1.00 0.00 H new ATOM 0 HA ARG A 38 11.632 0.913 5.165 1.00 0.00 H new ATOM 0 HB2 ARG A 38 13.019 -0.708 7.258 1.00 0.00 H new ATOM 0 HB3 ARG A 38 13.958 -0.325 5.829 1.00 0.00 H new ATOM 0 HG2 ARG A 38 14.035 1.928 6.299 1.00 0.00 H new ATOM 0 HG3 ARG A 38 12.460 1.941 7.068 1.00 0.00 H new ATOM 0 HD2 ARG A 38 13.740 2.155 8.959 1.00 0.00 H new ATOM 0 HD3 ARG A 38 13.727 0.405 8.870 1.00 0.00 H new ATOM 0 HE ARG A 38 15.936 0.993 7.376 1.00 0.00 H new ATOM 0 HH11 ARG A 38 14.804 2.107 10.530 1.00 0.00 H new ATOM 0 HH12 ARG A 38 16.437 2.366 11.153 1.00 0.00 H new ATOM 0 HH21 ARG A 38 18.030 1.328 8.184 1.00 0.00 H new ATOM 0 HH22 ARG A 38 18.255 1.927 9.831 1.00 0.00 H new ATOM 590 N ARG A 39 11.647 -2.302 4.639 1.00 0.00 N ATOM 591 CA ARG A 39 11.786 -3.333 3.618 1.00 0.00 C ATOM 592 C ARG A 39 11.149 -2.888 2.305 1.00 0.00 C ATOM 593 O ARG A 39 11.744 -3.024 1.235 1.00 0.00 O ATOM 594 CB ARG A 39 11.146 -4.639 4.091 1.00 0.00 C ATOM 595 CG ARG A 39 11.814 -5.236 5.319 1.00 0.00 C ATOM 596 CD ARG A 39 11.119 -6.512 5.767 1.00 0.00 C ATOM 597 NE ARG A 39 11.449 -7.646 4.908 1.00 0.00 N ATOM 598 CZ ARG A 39 12.660 -8.188 4.839 1.00 0.00 C ATOM 599 NH1 ARG A 39 13.650 -7.703 5.576 1.00 0.00 N ATOM 600 NH2 ARG A 39 12.882 -9.218 4.033 1.00 0.00 N ATOM 0 H ARG A 39 11.228 -2.626 5.511 1.00 0.00 H new ATOM 0 HA ARG A 39 12.850 -3.499 3.448 1.00 0.00 H new ATOM 0 HB2 ARG A 39 10.094 -4.459 4.312 1.00 0.00 H new ATOM 0 HB3 ARG A 39 11.181 -5.366 3.279 1.00 0.00 H new ATOM 0 HG2 ARG A 39 12.860 -5.449 5.098 1.00 0.00 H new ATOM 0 HG3 ARG A 39 11.801 -4.509 6.131 1.00 0.00 H new ATOM 0 HD2 ARG A 39 11.406 -6.740 6.794 1.00 0.00 H new ATOM 0 HD3 ARG A 39 10.040 -6.357 5.764 1.00 0.00 H new ATOM 0 HE ARG A 39 10.709 -8.044 4.329 1.00 0.00 H new ATOM 0 HH11 ARG A 39 13.483 -6.912 6.198 1.00 0.00 H new ATOM 0 HH12 ARG A 39 14.579 -8.121 5.521 1.00 0.00 H new ATOM 0 HH21 ARG A 39 12.123 -9.594 3.466 1.00 0.00 H new ATOM 0 HH22 ARG A 39 13.812 -9.633 3.981 1.00 0.00 H new ATOM 614 N THR A 40 9.935 -2.354 2.394 1.00 0.00 N ATOM 615 CA THR A 40 9.216 -1.890 1.214 1.00 0.00 C ATOM 616 C THR A 40 10.130 -1.093 0.291 1.00 0.00 C ATOM 617 O THR A 40 9.924 -1.055 -0.923 1.00 0.00 O ATOM 618 CB THR A 40 8.007 -1.016 1.600 1.00 0.00 C ATOM 619 OG1 THR A 40 7.326 -0.574 0.421 1.00 0.00 O ATOM 620 CG2 THR A 40 8.449 0.188 2.418 1.00 0.00 C ATOM 0 H THR A 40 9.429 -2.232 3.271 1.00 0.00 H new ATOM 0 HA THR A 40 8.861 -2.778 0.691 1.00 0.00 H new ATOM 0 HB THR A 40 7.330 -1.618 2.206 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.373 -0.458 0.618 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.579 0.790 2.679 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.941 -0.152 3.329 1.00 0.00 H new ATOM 0 HG23 THR A 40 9.144 0.790 1.833 1.00 0.00 H new ATOM 628 N HIS A 41 11.142 -0.457 0.873 1.00 0.00 N ATOM 629 CA HIS A 41 12.090 0.339 0.101 1.00 0.00 C ATOM 630 C HIS A 41 13.052 -0.560 -0.671 1.00 0.00 C ATOM 631 O HIS A 41 14.191 -0.773 -0.254 1.00 0.00 O ATOM 632 CB HIS A 41 12.875 1.272 1.023 1.00 0.00 C ATOM 633 CG HIS A 41 12.005 2.121 1.897 1.00 0.00 C ATOM 634 ND1 HIS A 41 10.915 2.820 1.422 1.00 0.00 N ATOM 635 CD2 HIS A 41 12.067 2.381 3.224 1.00 0.00 C ATOM 636 CE1 HIS A 41 10.346 3.474 2.419 1.00 0.00 C ATOM 637 NE2 HIS A 41 11.026 3.225 3.523 1.00 0.00 N ATOM 0 H HIS A 41 11.327 -0.477 1.876 1.00 0.00 H new ATOM 0 HA HIS A 41 11.526 0.938 -0.614 1.00 0.00 H new ATOM 0 HB2 HIS A 41 13.536 0.676 1.652 1.00 0.00 H new ATOM 0 HB3 HIS A 41 13.509 1.919 0.417 1.00 0.00 H new ATOM 0 HD2 HIS A 41 12.799 1.996 3.918 1.00 0.00 H new ATOM 0 HE1 HIS A 41 9.473 4.105 2.344 1.00 0.00 H new ATOM 0 HE2 HIS A 41 10.813 3.599 4.448 1.00 0.00 H new ATOM 703 N PRO A 46 9.701 4.038 -7.651 1.00 0.00 N ATOM 704 CA PRO A 46 10.029 5.413 -7.265 1.00 0.00 C ATOM 705 C PRO A 46 8.827 6.158 -6.695 1.00 0.00 C ATOM 706 O PRO A 46 8.944 7.303 -6.257 1.00 0.00 O ATOM 707 CB PRO A 46 10.480 6.053 -8.580 1.00 0.00 C ATOM 708 CG PRO A 46 9.802 5.257 -9.641 1.00 0.00 C ATOM 709 CD PRO A 46 9.714 3.852 -9.112 1.00 0.00 C ATOM 0 HA PRO A 46 10.783 5.446 -6.478 1.00 0.00 H new ATOM 0 HB2 PRO A 46 10.192 7.103 -8.628 1.00 0.00 H new ATOM 0 HB3 PRO A 46 11.564 6.014 -8.688 1.00 0.00 H new ATOM 0 HG2 PRO A 46 8.811 5.656 -9.855 1.00 0.00 H new ATOM 0 HG3 PRO A 46 10.366 5.288 -10.573 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.813 3.347 -9.461 1.00 0.00 H new ATOM 0 HD3 PRO A 46 10.563 3.248 -9.433 1.00 0.00 H new ATOM 717 N TYR A 47 7.672 5.501 -6.702 1.00 0.00 N ATOM 718 CA TYR A 47 6.448 6.102 -6.188 1.00 0.00 C ATOM 719 C TYR A 47 5.832 5.233 -5.095 1.00 0.00 C ATOM 720 O TYR A 47 5.694 4.020 -5.253 1.00 0.00 O ATOM 721 CB TYR A 47 5.440 6.307 -7.320 1.00 0.00 C ATOM 722 CG TYR A 47 6.019 7.014 -8.525 1.00 0.00 C ATOM 723 CD1 TYR A 47 6.071 8.402 -8.582 1.00 0.00 C ATOM 724 CD2 TYR A 47 6.514 6.295 -9.605 1.00 0.00 C ATOM 725 CE1 TYR A 47 6.598 9.052 -9.681 1.00 0.00 C ATOM 726 CE2 TYR A 47 7.044 6.937 -10.708 1.00 0.00 C ATOM 727 CZ TYR A 47 7.084 8.315 -10.741 1.00 0.00 C ATOM 728 OH TYR A 47 7.611 8.959 -11.837 1.00 0.00 O ATOM 0 H TYR A 47 7.558 4.552 -7.058 1.00 0.00 H new ATOM 0 HA TYR A 47 6.702 7.071 -5.758 1.00 0.00 H new ATOM 0 HB2 TYR A 47 5.052 5.337 -7.630 1.00 0.00 H new ATOM 0 HB3 TYR A 47 4.595 6.883 -6.943 1.00 0.00 H new ATOM 0 HD1 TYR A 47 5.693 8.982 -7.753 1.00 0.00 H new ATOM 0 HD2 TYR A 47 6.484 5.216 -9.583 1.00 0.00 H new ATOM 0 HE1 TYR A 47 6.629 10.131 -9.710 1.00 0.00 H new ATOM 0 HE2 TYR A 47 7.425 6.363 -11.540 1.00 0.00 H new ATOM 0 HH TYR A 47 7.910 8.296 -12.494 1.00 0.00 H new ATOM 738 N LYS A 48 5.463 5.864 -3.985 1.00 0.00 N ATOM 739 CA LYS A 48 4.859 5.151 -2.865 1.00 0.00 C ATOM 740 C LYS A 48 4.142 6.118 -1.929 1.00 0.00 C ATOM 741 O LYS A 48 4.630 7.216 -1.659 1.00 0.00 O ATOM 742 CB LYS A 48 5.928 4.375 -2.092 1.00 0.00 C ATOM 743 CG LYS A 48 5.364 3.263 -1.225 1.00 0.00 C ATOM 744 CD LYS A 48 6.380 2.785 -0.201 1.00 0.00 C ATOM 745 CE LYS A 48 6.284 3.581 1.092 1.00 0.00 C ATOM 746 NZ LYS A 48 5.194 3.079 1.973 1.00 0.00 N ATOM 0 H LYS A 48 5.572 6.867 -3.837 1.00 0.00 H new ATOM 0 HA LYS A 48 4.127 4.449 -3.265 1.00 0.00 H new ATOM 0 HB2 LYS A 48 6.638 3.948 -2.800 1.00 0.00 H new ATOM 0 HB3 LYS A 48 6.484 5.069 -1.462 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.469 3.618 -0.713 1.00 0.00 H new ATOM 0 HG3 LYS A 48 5.060 2.427 -1.855 1.00 0.00 H new ATOM 0 HD2 LYS A 48 6.218 1.728 0.008 1.00 0.00 H new ATOM 0 HD3 LYS A 48 7.385 2.878 -0.613 1.00 0.00 H new ATOM 0 HE2 LYS A 48 7.234 3.527 1.623 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.108 4.631 0.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 4.828 3.861 2.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.426 2.692 1.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 5.566 2.332 2.594 1.00 0.00 H new ATOM 760 N CYS A 49 2.980 5.703 -1.434 1.00 0.00 N ATOM 761 CA CYS A 49 2.195 6.532 -0.526 1.00 0.00 C ATOM 762 C CYS A 49 2.592 6.275 0.925 1.00 0.00 C ATOM 763 O CYS A 49 3.154 5.229 1.250 1.00 0.00 O ATOM 764 CB CYS A 49 0.702 6.257 -0.715 1.00 0.00 C ATOM 765 SG CYS A 49 -0.363 7.057 0.528 1.00 0.00 S ATOM 0 H CYS A 49 2.561 4.798 -1.646 1.00 0.00 H new ATOM 0 HA CYS A 49 2.398 7.577 -0.760 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.403 6.597 -1.707 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.535 5.180 -0.683 1.00 0.00 H new ATOM 0 HG CYS A 49 -1.190 7.866 -0.065 1.00 0.00 H new ATOM 770 N ASP A 50 2.295 7.237 1.792 1.00 0.00 N ATOM 771 CA ASP A 50 2.619 7.116 3.208 1.00 0.00 C ATOM 772 C ASP A 50 1.392 6.700 4.013 1.00 0.00 C ATOM 773 O ASP A 50 1.438 5.741 4.782 1.00 0.00 O ATOM 774 CB ASP A 50 3.170 8.439 3.742 1.00 0.00 C ATOM 775 CG ASP A 50 4.290 8.990 2.882 1.00 0.00 C ATOM 776 OD1 ASP A 50 5.069 8.182 2.334 1.00 0.00 O ATOM 777 OD2 ASP A 50 4.387 10.228 2.756 1.00 0.00 O ATOM 0 H ASP A 50 1.830 8.109 1.539 1.00 0.00 H new ATOM 0 HA ASP A 50 3.381 6.344 3.316 1.00 0.00 H new ATOM 0 HB2 ASP A 50 2.363 9.170 3.795 1.00 0.00 H new ATOM 0 HB3 ASP A 50 3.535 8.293 4.759 1.00 0.00 H new ATOM 782 N GLU A 51 0.295 7.429 3.830 1.00 0.00 N ATOM 783 CA GLU A 51 -0.944 7.136 4.541 1.00 0.00 C ATOM 784 C GLU A 51 -1.230 5.638 4.540 1.00 0.00 C ATOM 785 O GLU A 51 -1.258 4.999 5.592 1.00 0.00 O ATOM 786 CB GLU A 51 -2.113 7.891 3.904 1.00 0.00 C ATOM 787 CG GLU A 51 -2.157 9.365 4.269 1.00 0.00 C ATOM 788 CD GLU A 51 -2.197 9.594 5.767 1.00 0.00 C ATOM 789 OE1 GLU A 51 -3.167 9.141 6.411 1.00 0.00 O ATOM 790 OE2 GLU A 51 -1.260 10.227 6.297 1.00 0.00 O ATOM 0 H GLU A 51 0.239 8.226 3.196 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.828 7.465 5.574 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -2.049 7.796 2.820 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -3.048 7.421 4.210 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -1.283 9.865 3.852 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -3.034 9.823 3.812 1.00 0.00 H new ATOM 797 N CYS A 52 -1.443 5.083 3.351 1.00 0.00 N ATOM 798 CA CYS A 52 -1.729 3.660 3.211 1.00 0.00 C ATOM 799 C CYS A 52 -0.442 2.841 3.246 1.00 0.00 C ATOM 800 O CYS A 52 -0.393 1.766 3.843 1.00 0.00 O ATOM 801 CB CYS A 52 -2.480 3.395 1.905 1.00 0.00 C ATOM 802 SG CYS A 52 -1.591 3.941 0.412 1.00 0.00 S ATOM 0 H CYS A 52 -1.423 5.597 2.470 1.00 0.00 H new ATOM 0 HA CYS A 52 -2.355 3.356 4.050 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -2.681 2.327 1.825 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -3.445 3.899 1.945 1.00 0.00 H new ATOM 0 HG CYS A 52 -1.408 5.227 0.462 1.00 0.00 H new ATOM 807 N GLY A 53 0.600 3.358 2.600 1.00 0.00 N ATOM 808 CA GLY A 53 1.873 2.662 2.569 1.00 0.00 C ATOM 809 C GLY A 53 1.957 1.658 1.436 1.00 0.00 C ATOM 810 O GLY A 53 2.326 0.502 1.647 1.00 0.00 O ATOM 0 H GLY A 53 0.585 4.246 2.098 1.00 0.00 H new ATOM 0 HA2 GLY A 53 2.679 3.389 2.467 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.026 2.148 3.518 1.00 0.00 H new ATOM 814 N LYS A 54 1.614 2.098 0.230 1.00 0.00 N ATOM 815 CA LYS A 54 1.652 1.231 -0.941 1.00 0.00 C ATOM 816 C LYS A 54 2.574 1.804 -2.012 1.00 0.00 C ATOM 817 O LYS A 54 2.728 3.019 -2.127 1.00 0.00 O ATOM 818 CB LYS A 54 0.243 1.047 -1.510 1.00 0.00 C ATOM 819 CG LYS A 54 0.079 -0.222 -2.330 1.00 0.00 C ATOM 820 CD LYS A 54 -1.343 -0.376 -2.840 1.00 0.00 C ATOM 821 CE LYS A 54 -1.695 -1.836 -3.078 1.00 0.00 C ATOM 822 NZ LYS A 54 -1.087 -2.356 -4.335 1.00 0.00 N ATOM 0 H LYS A 54 1.306 3.051 0.038 1.00 0.00 H new ATOM 0 HA LYS A 54 2.042 0.261 -0.632 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.473 1.034 -0.688 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -0.003 1.907 -2.133 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.769 -0.203 -3.174 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.344 -1.086 -1.721 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -2.038 0.054 -2.119 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -1.460 0.184 -3.768 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -1.352 -2.434 -2.234 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -2.778 -1.945 -3.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -1.351 -3.354 -4.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -1.434 -1.802 -5.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -0.052 -2.276 -4.279 1.00 0.00 H new ATOM 836 N ALA A 55 3.183 0.920 -2.796 1.00 0.00 N ATOM 837 CA ALA A 55 4.087 1.338 -3.860 1.00 0.00 C ATOM 838 C ALA A 55 3.451 1.137 -5.231 1.00 0.00 C ATOM 839 O ALA A 55 2.616 0.251 -5.416 1.00 0.00 O ATOM 840 CB ALA A 55 5.400 0.575 -3.768 1.00 0.00 C ATOM 0 H ALA A 55 3.066 -0.090 -2.714 1.00 0.00 H new ATOM 0 HA ALA A 55 4.289 2.402 -3.734 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.065 0.898 -4.569 1.00 0.00 H new ATOM 0 HB2 ALA A 55 5.869 0.773 -2.804 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.207 -0.493 -3.865 1.00 0.00 H new ATOM 846 N PHE A 56 3.850 1.965 -6.191 1.00 0.00 N ATOM 847 CA PHE A 56 3.317 1.879 -7.546 1.00 0.00 C ATOM 848 C PHE A 56 4.426 2.057 -8.579 1.00 0.00 C ATOM 849 O PHE A 56 5.511 2.545 -8.262 1.00 0.00 O ATOM 850 CB PHE A 56 2.233 2.937 -7.758 1.00 0.00 C ATOM 851 CG PHE A 56 1.147 2.900 -6.721 1.00 0.00 C ATOM 852 CD1 PHE A 56 1.307 3.551 -5.508 1.00 0.00 C ATOM 853 CD2 PHE A 56 -0.033 2.214 -6.958 1.00 0.00 C ATOM 854 CE1 PHE A 56 0.310 3.517 -4.551 1.00 0.00 C ATOM 855 CE2 PHE A 56 -1.034 2.177 -6.005 1.00 0.00 C ATOM 856 CZ PHE A 56 -0.862 2.830 -4.801 1.00 0.00 C ATOM 0 H PHE A 56 4.541 2.703 -6.056 1.00 0.00 H new ATOM 0 HA PHE A 56 2.879 0.889 -7.675 1.00 0.00 H new ATOM 0 HB2 PHE A 56 2.695 3.924 -7.754 1.00 0.00 H new ATOM 0 HB3 PHE A 56 1.788 2.797 -8.743 1.00 0.00 H new ATOM 0 HD1 PHE A 56 2.221 4.091 -5.308 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -0.173 1.702 -7.899 1.00 0.00 H new ATOM 0 HE1 PHE A 56 0.447 4.027 -3.609 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -1.949 1.638 -6.202 1.00 0.00 H new ATOM 0 HZ PHE A 56 -1.643 2.804 -4.055 1.00 0.00 H new ATOM 866 N ILE A 57 4.145 1.657 -9.814 1.00 0.00 N ATOM 867 CA ILE A 57 5.118 1.773 -10.894 1.00 0.00 C ATOM 868 C ILE A 57 5.018 3.131 -11.580 1.00 0.00 C ATOM 869 O ILE A 57 5.995 3.876 -11.647 1.00 0.00 O ATOM 870 CB ILE A 57 4.926 0.663 -11.945 1.00 0.00 C ATOM 871 CG1 ILE A 57 5.056 -0.715 -11.293 1.00 0.00 C ATOM 872 CG2 ILE A 57 5.938 0.820 -13.071 1.00 0.00 C ATOM 873 CD1 ILE A 57 4.309 -1.804 -12.029 1.00 0.00 C ATOM 0 H ILE A 57 3.252 1.250 -10.092 1.00 0.00 H new ATOM 0 HA ILE A 57 6.105 1.669 -10.443 1.00 0.00 H new ATOM 0 HB ILE A 57 3.925 0.751 -12.367 1.00 0.00 H new ATOM 0 HG12 ILE A 57 6.111 -0.983 -11.237 1.00 0.00 H new ATOM 0 HG13 ILE A 57 4.686 -0.660 -10.269 1.00 0.00 H new ATOM 0 HG21 ILE A 57 5.790 0.029 -13.806 1.00 0.00 H new ATOM 0 HG22 ILE A 57 5.802 1.790 -13.550 1.00 0.00 H new ATOM 0 HG23 ILE A 57 6.947 0.754 -12.665 1.00 0.00 H new ATOM 0 HD11 ILE A 57 4.446 -2.753 -11.511 1.00 0.00 H new ATOM 0 HD12 ILE A 57 3.248 -1.558 -12.063 1.00 0.00 H new ATOM 0 HD13 ILE A 57 4.695 -1.887 -13.045 1.00 0.00 H new ATOM 885 N GLN A 58 3.831 3.445 -12.088 1.00 0.00 N ATOM 886 CA GLN A 58 3.604 4.715 -12.769 1.00 0.00 C ATOM 887 C GLN A 58 3.123 5.780 -11.789 1.00 0.00 C ATOM 888 O GLN A 58 2.306 5.505 -10.910 1.00 0.00 O ATOM 889 CB GLN A 58 2.581 4.539 -13.892 1.00 0.00 C ATOM 890 CG GLN A 58 3.101 3.729 -15.068 1.00 0.00 C ATOM 891 CD GLN A 58 4.194 4.448 -15.835 1.00 0.00 C ATOM 892 OE1 GLN A 58 5.328 4.556 -15.368 1.00 0.00 O ATOM 893 NE2 GLN A 58 3.857 4.944 -17.020 1.00 0.00 N ATOM 0 H GLN A 58 3.012 2.839 -12.041 1.00 0.00 H new ATOM 0 HA GLN A 58 4.551 5.043 -13.198 1.00 0.00 H new ATOM 0 HB2 GLN A 58 1.693 4.051 -13.490 1.00 0.00 H new ATOM 0 HB3 GLN A 58 2.271 5.522 -14.247 1.00 0.00 H new ATOM 0 HG2 GLN A 58 3.484 2.775 -14.706 1.00 0.00 H new ATOM 0 HG3 GLN A 58 2.275 3.505 -15.744 1.00 0.00 H new ATOM 0 HE21 GLN A 58 2.905 4.831 -17.368 1.00 0.00 H new ATOM 0 HE22 GLN A 58 4.550 5.438 -17.582 1.00 0.00 H new ATOM 902 N ARG A 59 3.636 6.996 -11.945 1.00 0.00 N ATOM 903 CA ARG A 59 3.260 8.102 -11.073 1.00 0.00 C ATOM 904 C ARG A 59 1.743 8.262 -11.022 1.00 0.00 C ATOM 905 O ARG A 59 1.159 8.401 -9.947 1.00 0.00 O ATOM 906 CB ARG A 59 3.905 9.402 -11.555 1.00 0.00 C ATOM 907 CG ARG A 59 3.601 9.731 -13.008 1.00 0.00 C ATOM 908 CD ARG A 59 4.556 10.781 -13.553 1.00 0.00 C ATOM 909 NE ARG A 59 3.935 11.600 -14.590 1.00 0.00 N ATOM 910 CZ ARG A 59 3.842 11.229 -15.862 1.00 0.00 C ATOM 911 NH1 ARG A 59 4.326 10.057 -16.252 1.00 0.00 N ATOM 912 NH2 ARG A 59 3.262 12.029 -16.748 1.00 0.00 N ATOM 0 H ARG A 59 4.313 7.240 -12.667 1.00 0.00 H new ATOM 0 HA ARG A 59 3.619 7.878 -10.068 1.00 0.00 H new ATOM 0 HB2 ARG A 59 3.561 10.223 -10.926 1.00 0.00 H new ATOM 0 HB3 ARG A 59 4.985 9.332 -11.426 1.00 0.00 H new ATOM 0 HG2 ARG A 59 3.673 8.825 -13.610 1.00 0.00 H new ATOM 0 HG3 ARG A 59 2.576 10.091 -13.094 1.00 0.00 H new ATOM 0 HD2 ARG A 59 4.893 11.422 -12.738 1.00 0.00 H new ATOM 0 HD3 ARG A 59 5.440 10.290 -13.960 1.00 0.00 H new ATOM 0 HE ARG A 59 3.552 12.507 -14.323 1.00 0.00 H new ATOM 0 HH11 ARG A 59 4.771 9.438 -15.574 1.00 0.00 H new ATOM 0 HH12 ARG A 59 4.253 9.775 -17.229 1.00 0.00 H new ATOM 0 HH21 ARG A 59 2.887 12.930 -16.453 1.00 0.00 H new ATOM 0 HH22 ARG A 59 3.191 11.743 -17.724 1.00 0.00 H new ATOM 926 N SER A 60 1.112 8.244 -12.191 1.00 0.00 N ATOM 927 CA SER A 60 -0.336 8.392 -12.281 1.00 0.00 C ATOM 928 C SER A 60 -1.033 7.580 -11.193 1.00 0.00 C ATOM 929 O SER A 60 -1.991 8.045 -10.573 1.00 0.00 O ATOM 930 CB SER A 60 -0.832 7.949 -13.659 1.00 0.00 C ATOM 931 OG SER A 60 -0.590 8.949 -14.633 1.00 0.00 O ATOM 0 H SER A 60 1.581 8.128 -13.090 1.00 0.00 H new ATOM 0 HA SER A 60 -0.578 9.445 -12.137 1.00 0.00 H new ATOM 0 HB2 SER A 60 -0.332 7.025 -13.949 1.00 0.00 H new ATOM 0 HB3 SER A 60 -1.899 7.733 -13.613 1.00 0.00 H new ATOM 0 HG SER A 60 -0.914 8.641 -15.505 1.00 0.00 H new ATOM 937 N HIS A 61 -0.546 6.365 -10.965 1.00 0.00 N ATOM 938 CA HIS A 61 -1.121 5.488 -9.952 1.00 0.00 C ATOM 939 C HIS A 61 -1.190 6.191 -8.600 1.00 0.00 C ATOM 940 O HIS A 61 -2.180 6.073 -7.876 1.00 0.00 O ATOM 941 CB HIS A 61 -0.297 4.205 -9.831 1.00 0.00 C ATOM 942 CG HIS A 61 -0.231 3.414 -11.101 1.00 0.00 C ATOM 943 ND1 HIS A 61 -0.499 3.768 -12.379 1.00 0.00 N flip ATOM 944 CD2 HIS A 61 0.146 2.088 -11.142 1.00 0.00 C flip ATOM 945 CE1 HIS A 61 -0.279 2.661 -13.163 1.00 0.00 C flip ATOM 946 NE2 HIS A 61 0.110 1.661 -12.392 1.00 0.00 N flip ATOM 0 H HIS A 61 0.246 5.965 -11.468 1.00 0.00 H new ATOM 0 HA HIS A 61 -2.135 5.233 -10.261 1.00 0.00 H new ATOM 0 HB2 HIS A 61 0.716 4.461 -9.519 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -0.724 3.581 -9.046 1.00 0.00 H new ATOM 0 HD2 HIS A 61 0.427 1.492 -10.286 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -0.404 2.616 -14.235 1.00 0.00 H new ATOM 0 HE2 HIS A 61 0.343 0.720 -12.708 1.00 0.00 H new ATOM 954 N LEU A 62 -0.132 6.923 -8.265 1.00 0.00 N ATOM 955 CA LEU A 62 -0.072 7.645 -6.999 1.00 0.00 C ATOM 956 C LEU A 62 -0.789 8.988 -7.104 1.00 0.00 C ATOM 957 O LEU A 62 -1.576 9.353 -6.230 1.00 0.00 O ATOM 958 CB LEU A 62 1.383 7.862 -6.581 1.00 0.00 C ATOM 959 CG LEU A 62 1.602 8.684 -5.310 1.00 0.00 C ATOM 960 CD1 LEU A 62 1.424 7.814 -4.076 1.00 0.00 C ATOM 961 CD2 LEU A 62 2.982 9.324 -5.320 1.00 0.00 C ATOM 0 H LEU A 62 0.695 7.032 -8.852 1.00 0.00 H new ATOM 0 HA LEU A 62 -0.575 7.043 -6.242 1.00 0.00 H new ATOM 0 HB2 LEU A 62 1.850 6.887 -6.444 1.00 0.00 H new ATOM 0 HB3 LEU A 62 1.906 8.353 -7.402 1.00 0.00 H new ATOM 0 HG LEU A 62 0.856 9.478 -5.280 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.583 8.415 -3.181 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.414 7.404 -4.063 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.147 6.998 -4.099 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.120 9.905 -4.408 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.744 8.546 -5.374 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.072 9.980 -6.186 1.00 0.00 H new ATOM 973 N ILE A 63 -0.512 9.718 -8.179 1.00 0.00 N ATOM 974 CA ILE A 63 -1.133 11.018 -8.400 1.00 0.00 C ATOM 975 C ILE A 63 -2.625 10.975 -8.086 1.00 0.00 C ATOM 976 O ILE A 63 -3.118 11.741 -7.259 1.00 0.00 O ATOM 977 CB ILE A 63 -0.939 11.496 -9.851 1.00 0.00 C ATOM 978 CG1 ILE A 63 0.552 11.602 -10.181 1.00 0.00 C ATOM 979 CG2 ILE A 63 -1.631 12.833 -10.066 1.00 0.00 C ATOM 980 CD1 ILE A 63 0.829 11.893 -11.639 1.00 0.00 C ATOM 0 H ILE A 63 0.138 9.431 -8.911 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.642 11.720 -7.726 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.390 10.765 -10.522 1.00 0.00 H new ATOM 0 HG12 ILE A 63 0.996 12.389 -9.571 1.00 0.00 H new ATOM 0 HG13 ILE A 63 1.044 10.669 -9.905 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -1.484 13.157 -11.096 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -2.697 12.727 -9.867 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -1.208 13.575 -9.389 1.00 0.00 H new ATOM 0 HD11 ILE A 63 1.905 11.954 -11.800 1.00 0.00 H new ATOM 0 HD12 ILE A 63 0.415 11.094 -12.254 1.00 0.00 H new ATOM 0 HD13 ILE A 63 0.366 12.840 -11.915 1.00 0.00 H new ATOM 992 N GLY A 64 -3.339 10.072 -8.752 1.00 0.00 N ATOM 993 CA GLY A 64 -4.767 9.945 -8.529 1.00 0.00 C ATOM 994 C GLY A 64 -5.092 9.377 -7.161 1.00 0.00 C ATOM 995 O GLY A 64 -5.968 9.886 -6.462 1.00 0.00 O ATOM 0 H GLY A 64 -2.954 9.427 -9.442 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -5.236 10.923 -8.634 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -5.196 9.302 -9.297 1.00 0.00 H new ATOM 999 N HIS A 65 -4.385 8.318 -6.779 1.00 0.00 N ATOM 1000 CA HIS A 65 -4.604 7.679 -5.486 1.00 0.00 C ATOM 1001 C HIS A 65 -4.564 8.706 -4.359 1.00 0.00 C ATOM 1002 O HIS A 65 -5.347 8.633 -3.411 1.00 0.00 O ATOM 1003 CB HIS A 65 -3.552 6.597 -5.244 1.00 0.00 C ATOM 1004 CG HIS A 65 -3.341 6.280 -3.795 1.00 0.00 C ATOM 1005 ND1 HIS A 65 -3.801 5.122 -3.203 1.00 0.00 N ATOM 1006 CD2 HIS A 65 -2.714 6.977 -2.819 1.00 0.00 C ATOM 1007 CE1 HIS A 65 -3.467 5.122 -1.925 1.00 0.00 C ATOM 1008 NE2 HIS A 65 -2.807 6.236 -1.666 1.00 0.00 N ATOM 0 H HIS A 65 -3.656 7.885 -7.346 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.592 7.218 -5.498 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.851 5.688 -5.767 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -2.606 6.918 -5.679 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -2.231 7.937 -2.927 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -3.695 4.343 -1.213 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -2.428 6.503 -0.757 1.00 0.00 H new ATOM 1016 N HIS A 66 -3.647 9.662 -4.468 1.00 0.00 N ATOM 1017 CA HIS A 66 -3.505 10.704 -3.457 1.00 0.00 C ATOM 1018 C HIS A 66 -4.868 11.259 -3.055 1.00 0.00 C ATOM 1019 O HIS A 66 -5.029 11.804 -1.962 1.00 0.00 O ATOM 1020 CB HIS A 66 -2.615 11.832 -3.980 1.00 0.00 C ATOM 1021 CG HIS A 66 -1.161 11.637 -3.678 1.00 0.00 C ATOM 1022 ND1 HIS A 66 -0.527 11.370 -2.512 1.00 0.00 N flip ATOM 1023 CD2 HIS A 66 -0.176 11.713 -4.640 1.00 0.00 C flip ATOM 1024 CE1 HIS A 66 0.816 11.288 -2.789 1.00 0.00 C flip ATOM 1025 NE2 HIS A 66 1.001 11.498 -4.080 1.00 0.00 N flip ATOM 0 H HIS A 66 -2.991 9.737 -5.246 1.00 0.00 H new ATOM 0 HA HIS A 66 -3.039 10.262 -2.576 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -2.745 11.916 -5.059 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -2.945 12.775 -3.545 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -0.965 11.252 -1.598 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -0.341 11.917 -5.688 1.00 0.00 H new ATOM 0 HE1 HIS A 66 1.594 11.085 -2.068 1.00 0.00 H new ATOM 1033 N ARG A 67 -5.845 11.119 -3.944 1.00 0.00 N ATOM 1034 CA ARG A 67 -7.193 11.609 -3.682 1.00 0.00 C ATOM 1035 C ARG A 67 -8.080 10.494 -3.135 1.00 0.00 C ATOM 1036 O ARG A 67 -9.298 10.514 -3.308 1.00 0.00 O ATOM 1037 CB ARG A 67 -7.807 12.184 -4.960 1.00 0.00 C ATOM 1038 CG ARG A 67 -7.529 13.665 -5.157 1.00 0.00 C ATOM 1039 CD ARG A 67 -8.332 14.233 -6.316 1.00 0.00 C ATOM 1040 NE ARG A 67 -8.308 15.693 -6.335 1.00 0.00 N ATOM 1041 CZ ARG A 67 -7.265 16.406 -6.746 1.00 0.00 C ATOM 1042 NH1 ARG A 67 -6.167 15.796 -7.171 1.00 0.00 N ATOM 1043 NH2 ARG A 67 -7.319 17.732 -6.734 1.00 0.00 N ATOM 0 H ARG A 67 -5.729 10.670 -4.853 1.00 0.00 H new ATOM 0 HA ARG A 67 -7.127 12.398 -2.932 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -7.421 11.633 -5.818 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -8.885 12.025 -4.938 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -7.774 14.207 -4.243 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -6.465 13.815 -5.342 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -7.932 13.852 -7.255 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -9.364 13.888 -6.246 1.00 0.00 H new ATOM 0 HE ARG A 67 -9.138 16.193 -6.015 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -6.122 14.777 -7.183 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -5.368 16.346 -7.486 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -8.162 18.205 -6.409 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -6.517 18.278 -7.050 1.00 0.00 H new ATOM 1057 N VAL A 68 -7.459 9.521 -2.475 1.00 0.00 N ATOM 1058 CA VAL A 68 -8.191 8.398 -1.902 1.00 0.00 C ATOM 1059 C VAL A 68 -8.493 8.634 -0.427 1.00 0.00 C ATOM 1060 O VAL A 68 -9.539 8.222 0.078 1.00 0.00 O ATOM 1061 CB VAL A 68 -7.405 7.082 -2.050 1.00 0.00 C ATOM 1062 CG1 VAL A 68 -6.124 7.130 -1.232 1.00 0.00 C ATOM 1063 CG2 VAL A 68 -8.267 5.898 -1.638 1.00 0.00 C ATOM 0 H VAL A 68 -6.451 9.488 -2.324 1.00 0.00 H new ATOM 0 HA VAL A 68 -9.128 8.317 -2.453 1.00 0.00 H new ATOM 0 HB VAL A 68 -7.133 6.957 -3.098 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -5.582 6.192 -1.349 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -5.501 7.954 -1.579 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.369 7.279 -0.180 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -7.696 4.976 -1.749 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -8.571 6.014 -0.598 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -9.153 5.855 -2.272 1.00 0.00 H new