USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 329 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 Single : A 27 GLN : amide:sc= -0.837 K(o=-0.84,f=-2.6!) USER MOD Single : A 32 THR OG1 : rot -75:sc= -3.5! USER MOD Single : A 35 GLN : amide:sc= -0.395 K(o=-0.39,f=-3.7!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc= -0.248 X(o=-0.25,f=-0.081) USER MOD Single : A 45 LYS NZ :NH3+ 161:sc= -0.33 (180deg=-1.39!) USER MOD Single : A 47 SER OG : rot 172:sc= 0.446 USER MOD Single : A 48 ASN : amide:sc= -1.35 X(o=-1.3,f=-1.6!) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.752 K(o=-0.75,f=-2.2) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot -1:sc= 0.891 USER MOD Single : A 103 GLN : amide:sc= -1.02! K(o=-1!,f=-0.0086) USER MOD Single : A 109 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 343 N GLN A 27 -9.724 17.518 2.056 1.00 0.00 N ATOM 344 CA GLN A 27 -8.662 17.352 3.045 1.00 0.00 C ATOM 345 C GLN A 27 -7.558 16.427 2.540 1.00 0.00 C ATOM 346 O GLN A 27 -6.415 16.856 2.383 1.00 0.00 O ATOM 347 CB GLN A 27 -9.239 16.797 4.349 1.00 0.00 C ATOM 348 CG GLN A 27 -9.213 17.880 5.428 1.00 0.00 C ATOM 349 CD GLN A 27 -7.770 18.230 5.782 1.00 0.00 C ATOM 350 OE1 GLN A 27 -7.128 19.007 5.077 1.00 0.00 O ATOM 351 NE2 GLN A 27 -7.221 17.700 6.840 1.00 0.00 N ATOM 0 HA GLN A 27 -8.225 18.334 3.224 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -10.261 16.455 4.189 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.661 15.932 4.674 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.735 18.769 5.075 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -9.740 17.532 6.317 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.755 17.056 7.423 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.258 17.930 7.084 1.00 0.00 H new ATOM 360 N LEU A 28 -7.885 15.160 2.292 1.00 0.00 N ATOM 361 CA LEU A 28 -6.867 14.228 1.818 1.00 0.00 C ATOM 362 C LEU A 28 -6.164 14.793 0.585 1.00 0.00 C ATOM 363 O LEU A 28 -4.937 14.848 0.528 1.00 0.00 O ATOM 364 CB LEU A 28 -7.467 12.857 1.474 1.00 0.00 C ATOM 365 CG LEU A 28 -8.931 12.995 1.038 1.00 0.00 C ATOM 366 CD1 LEU A 28 -9.160 12.228 -0.269 1.00 0.00 C ATOM 367 CD2 LEU A 28 -9.831 12.413 2.130 1.00 0.00 C ATOM 0 H LEU A 28 -8.818 14.765 2.407 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.148 14.096 2.626 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.888 12.392 0.676 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.402 12.199 2.341 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.166 14.048 0.881 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -10.202 12.330 -0.573 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.513 12.634 -1.047 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.928 11.174 -0.118 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -10.875 12.506 1.829 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.589 11.361 2.278 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.672 12.957 3.061 1.00 0.00 H new ATOM 379 N ARG A 29 -6.955 15.202 -0.402 1.00 0.00 N ATOM 380 CA ARG A 29 -6.406 15.753 -1.640 1.00 0.00 C ATOM 381 C ARG A 29 -5.567 17.002 -1.377 1.00 0.00 C ATOM 382 O ARG A 29 -4.712 17.360 -2.186 1.00 0.00 O ATOM 383 CB ARG A 29 -7.546 16.103 -2.599 1.00 0.00 C ATOM 384 CG ARG A 29 -6.978 16.820 -3.826 1.00 0.00 C ATOM 385 CD ARG A 29 -7.962 16.703 -4.990 1.00 0.00 C ATOM 386 NE ARG A 29 -8.193 18.013 -5.588 1.00 0.00 N ATOM 387 CZ ARG A 29 -7.276 18.586 -6.360 1.00 0.00 C ATOM 388 NH1 ARG A 29 -6.147 17.976 -6.594 1.00 0.00 N ATOM 389 NH2 ARG A 29 -7.506 19.759 -6.883 1.00 0.00 N ATOM 0 H ARG A 29 -7.974 15.163 -0.371 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.760 14.996 -2.084 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.070 15.197 -2.904 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.275 16.740 -2.098 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.796 17.870 -3.595 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -6.018 16.384 -4.103 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -7.569 16.017 -5.740 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.905 16.284 -4.638 1.00 0.00 H new ATOM 0 HE ARG A 29 -9.073 18.497 -5.411 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -5.968 17.059 -6.184 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.443 18.416 -7.187 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -8.389 20.235 -6.699 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.803 20.200 -7.476 1.00 0.00 H new ATOM 403 N GLU A 30 -5.816 17.670 -0.256 1.00 0.00 N ATOM 404 CA GLU A 30 -5.072 18.884 0.075 1.00 0.00 C ATOM 405 C GLU A 30 -3.730 18.543 0.713 1.00 0.00 C ATOM 406 O GLU A 30 -2.704 19.138 0.380 1.00 0.00 O ATOM 407 CB GLU A 30 -5.879 19.754 1.041 1.00 0.00 C ATOM 408 CG GLU A 30 -6.518 20.914 0.273 1.00 0.00 C ATOM 409 CD GLU A 30 -5.434 21.809 -0.318 1.00 0.00 C ATOM 410 OE1 GLU A 30 -4.373 21.898 0.279 1.00 0.00 O ATOM 411 OE2 GLU A 30 -5.679 22.391 -1.363 1.00 0.00 O ATOM 0 H GLU A 30 -6.518 17.398 0.432 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.896 19.430 -0.852 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.651 19.157 1.527 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.231 20.139 1.828 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -7.155 20.527 -0.522 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.157 21.494 0.939 1.00 0.00 H new ATOM 418 N ILE A 31 -3.748 17.591 1.637 1.00 0.00 N ATOM 419 CA ILE A 31 -2.529 17.188 2.328 1.00 0.00 C ATOM 420 C ILE A 31 -1.584 16.451 1.400 1.00 0.00 C ATOM 421 O ILE A 31 -0.412 16.802 1.267 1.00 0.00 O ATOM 422 CB ILE A 31 -2.868 16.267 3.497 1.00 0.00 C ATOM 423 CG1 ILE A 31 -3.844 16.967 4.440 1.00 0.00 C ATOM 424 CG2 ILE A 31 -1.584 15.924 4.248 1.00 0.00 C ATOM 425 CD1 ILE A 31 -4.222 16.016 5.578 1.00 0.00 C ATOM 0 H ILE A 31 -4.587 17.086 1.924 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.044 18.096 2.686 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.331 15.354 3.122 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.391 17.873 4.843 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.737 17.273 3.895 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.817 15.266 5.085 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.891 15.421 3.573 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.126 16.839 4.622 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -4.919 16.514 6.252 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.692 15.123 5.165 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.325 15.732 6.128 1.00 0.00 H new ATOM 437 N THR A 32 -2.105 15.411 0.791 1.00 0.00 N ATOM 438 CA THR A 32 -1.320 14.579 -0.106 1.00 0.00 C ATOM 439 C THR A 32 -1.107 15.256 -1.455 1.00 0.00 C ATOM 440 O THR A 32 -0.044 15.121 -2.062 1.00 0.00 O ATOM 441 CB THR A 32 -2.040 13.249 -0.308 1.00 0.00 C ATOM 442 OG1 THR A 32 -3.061 13.416 -1.282 1.00 0.00 O ATOM 443 CG2 THR A 32 -2.663 12.801 1.015 1.00 0.00 C ATOM 0 H THR A 32 -3.075 15.116 0.898 1.00 0.00 H new ATOM 0 HA THR A 32 -0.340 14.416 0.344 1.00 0.00 H new ATOM 0 HB THR A 32 -1.331 12.494 -0.646 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.814 13.904 -0.887 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.178 11.851 0.872 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.880 12.680 1.763 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.376 13.552 1.354 1.00 0.00 H new ATOM 451 N GLY A 33 -2.118 15.976 -1.926 1.00 0.00 N ATOM 452 CA GLY A 33 -2.011 16.655 -3.214 1.00 0.00 C ATOM 453 C GLY A 33 -2.063 15.638 -4.342 1.00 0.00 C ATOM 454 O GLY A 33 -1.370 15.768 -5.352 1.00 0.00 O ATOM 0 H GLY A 33 -3.008 16.105 -1.445 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.822 17.374 -3.324 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.078 17.217 -3.262 1.00 0.00 H new ATOM 458 N ILE A 34 -2.872 14.610 -4.141 1.00 0.00 N ATOM 459 CA ILE A 34 -3.005 13.541 -5.116 1.00 0.00 C ATOM 460 C ILE A 34 -4.120 13.825 -6.115 1.00 0.00 C ATOM 461 O ILE A 34 -5.100 14.500 -5.801 1.00 0.00 O ATOM 462 CB ILE A 34 -3.295 12.240 -4.378 1.00 0.00 C ATOM 463 CG1 ILE A 34 -2.210 12.039 -3.299 1.00 0.00 C ATOM 464 CG2 ILE A 34 -3.346 11.079 -5.379 1.00 0.00 C ATOM 465 CD1 ILE A 34 -1.076 11.128 -3.777 1.00 0.00 C ATOM 0 H ILE A 34 -3.448 14.494 -3.308 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.073 13.464 -5.677 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.266 12.278 -3.884 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.799 13.008 -3.015 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.664 11.611 -2.405 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.554 10.150 -4.848 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.133 11.263 -6.110 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.387 10.998 -5.891 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.338 11.018 -2.982 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.480 10.149 -4.035 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.601 11.568 -4.654 1.00 0.00 H new ATOM 477 N GLN A 35 -3.959 13.288 -7.319 1.00 0.00 N ATOM 478 CA GLN A 35 -4.948 13.464 -8.373 1.00 0.00 C ATOM 479 C GLN A 35 -5.494 12.105 -8.798 1.00 0.00 C ATOM 480 O GLN A 35 -5.991 11.943 -9.912 1.00 0.00 O ATOM 481 CB GLN A 35 -4.317 14.169 -9.577 1.00 0.00 C ATOM 482 CG GLN A 35 -3.983 15.614 -9.204 1.00 0.00 C ATOM 483 CD GLN A 35 -2.506 15.732 -8.845 1.00 0.00 C ATOM 484 OE1 GLN A 35 -1.866 14.736 -8.505 1.00 0.00 O ATOM 485 NE2 GLN A 35 -1.922 16.898 -8.902 1.00 0.00 N ATOM 0 H GLN A 35 -3.151 12.726 -7.589 1.00 0.00 H new ATOM 0 HA GLN A 35 -5.764 14.078 -7.993 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -3.413 13.644 -9.887 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -5.003 14.150 -10.424 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -4.217 16.277 -10.037 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -4.597 15.932 -8.361 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -2.454 17.722 -9.184 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.934 16.986 -8.665 1.00 0.00 H new ATOM 494 N ASP A 36 -5.390 11.131 -7.898 1.00 0.00 N ATOM 495 CA ASP A 36 -5.869 9.786 -8.182 1.00 0.00 C ATOM 496 C ASP A 36 -6.940 9.385 -7.175 1.00 0.00 C ATOM 497 O ASP A 36 -6.717 8.523 -6.326 1.00 0.00 O ATOM 498 CB ASP A 36 -4.705 8.794 -8.117 1.00 0.00 C ATOM 499 CG ASP A 36 -5.139 7.440 -8.668 1.00 0.00 C ATOM 500 OD1 ASP A 36 -6.139 7.398 -9.365 1.00 0.00 O ATOM 501 OD2 ASP A 36 -4.465 6.464 -8.384 1.00 0.00 O ATOM 0 H ASP A 36 -4.980 11.249 -6.971 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.300 9.772 -9.183 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.860 9.175 -8.691 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.367 8.685 -7.086 1.00 0.00 H new ATOM 506 N PRO A 37 -8.090 9.995 -7.257 1.00 0.00 N ATOM 507 CA PRO A 37 -9.222 9.703 -6.340 1.00 0.00 C ATOM 508 C PRO A 37 -9.299 8.225 -5.995 1.00 0.00 C ATOM 509 O PRO A 37 -9.896 7.826 -4.996 1.00 0.00 O ATOM 510 CB PRO A 37 -10.428 10.134 -7.154 1.00 0.00 C ATOM 511 CG PRO A 37 -9.944 11.263 -8.006 1.00 0.00 C ATOM 512 CD PRO A 37 -8.446 11.031 -8.240 1.00 0.00 C ATOM 0 HA PRO A 37 -9.136 10.213 -5.380 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -10.804 9.313 -7.765 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -11.246 10.451 -6.508 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -10.483 11.292 -8.953 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -10.115 12.220 -7.513 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -8.248 10.700 -9.259 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -7.871 11.944 -8.084 1.00 0.00 H new ATOM 520 N SER A 38 -8.689 7.430 -6.852 1.00 0.00 N ATOM 521 CA SER A 38 -8.671 5.981 -6.682 1.00 0.00 C ATOM 522 C SER A 38 -7.696 5.562 -5.584 1.00 0.00 C ATOM 523 O SER A 38 -8.069 4.844 -4.650 1.00 0.00 O ATOM 524 CB SER A 38 -8.276 5.309 -7.998 1.00 0.00 C ATOM 525 OG SER A 38 -9.451 4.948 -8.711 1.00 0.00 O ATOM 0 H SER A 38 -8.195 7.761 -7.680 1.00 0.00 H new ATOM 0 HA SER A 38 -9.672 5.665 -6.390 1.00 0.00 H new ATOM 0 HB2 SER A 38 -7.667 5.986 -8.597 1.00 0.00 H new ATOM 0 HB3 SER A 38 -7.670 4.425 -7.801 1.00 0.00 H new ATOM 0 HG SER A 38 -9.202 4.519 -9.556 1.00 0.00 H new ATOM 531 N PHE A 39 -6.451 6.020 -5.680 1.00 0.00 N ATOM 532 CA PHE A 39 -5.463 5.679 -4.673 1.00 0.00 C ATOM 533 C PHE A 39 -5.847 6.394 -3.374 1.00 0.00 C ATOM 534 O PHE A 39 -5.568 5.922 -2.262 1.00 0.00 O ATOM 535 CB PHE A 39 -4.053 6.041 -5.203 1.00 0.00 C ATOM 536 CG PHE A 39 -3.296 6.917 -4.252 1.00 0.00 C ATOM 537 CD1 PHE A 39 -3.852 8.113 -3.836 1.00 0.00 C ATOM 538 CD2 PHE A 39 -2.027 6.537 -3.801 1.00 0.00 C ATOM 539 CE1 PHE A 39 -3.164 8.941 -2.969 1.00 0.00 C ATOM 540 CE2 PHE A 39 -1.325 7.370 -2.930 1.00 0.00 C ATOM 541 CZ PHE A 39 -1.896 8.577 -2.515 1.00 0.00 C ATOM 0 H PHE A 39 -6.110 6.618 -6.433 1.00 0.00 H new ATOM 0 HA PHE A 39 -5.439 4.611 -4.458 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -3.488 5.126 -5.379 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -4.147 6.547 -6.164 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.830 8.402 -4.191 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.593 5.603 -4.126 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -3.608 9.870 -2.643 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -0.345 7.084 -2.578 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.356 9.227 -1.843 1.00 0.00 H new ATOM 551 N LEU A 40 -6.560 7.513 -3.538 1.00 0.00 N ATOM 552 CA LEU A 40 -7.048 8.273 -2.402 1.00 0.00 C ATOM 553 C LEU A 40 -8.077 7.422 -1.680 1.00 0.00 C ATOM 554 O LEU A 40 -7.951 7.135 -0.493 1.00 0.00 O ATOM 555 CB LEU A 40 -7.716 9.578 -2.860 1.00 0.00 C ATOM 556 CG LEU A 40 -6.657 10.602 -3.276 1.00 0.00 C ATOM 557 CD1 LEU A 40 -7.246 11.572 -4.301 1.00 0.00 C ATOM 558 CD2 LEU A 40 -6.189 11.378 -2.047 1.00 0.00 C ATOM 0 H LEU A 40 -6.807 7.905 -4.447 1.00 0.00 H new ATOM 0 HA LEU A 40 -6.212 8.526 -1.750 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.385 9.377 -3.697 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.327 9.984 -2.054 1.00 0.00 H new ATOM 0 HG LEU A 40 -5.810 10.081 -3.723 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -6.487 12.298 -4.593 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -7.575 11.017 -5.180 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.097 12.093 -3.862 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.435 12.107 -2.343 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.037 11.895 -1.598 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.760 10.687 -1.322 1.00 0.00 H new ATOM 570 N HIS A 41 -9.091 7.001 -2.436 1.00 0.00 N ATOM 571 CA HIS A 41 -10.143 6.159 -1.892 1.00 0.00 C ATOM 572 C HIS A 41 -9.525 4.974 -1.170 1.00 0.00 C ATOM 573 O HIS A 41 -10.016 4.549 -0.124 1.00 0.00 O ATOM 574 CB HIS A 41 -11.054 5.660 -3.015 1.00 0.00 C ATOM 575 CG HIS A 41 -12.307 6.488 -3.048 1.00 0.00 C ATOM 576 ND1 HIS A 41 -13.504 5.997 -3.546 1.00 0.00 N ATOM 577 CD2 HIS A 41 -12.568 7.777 -2.650 1.00 0.00 C ATOM 578 CE1 HIS A 41 -14.421 6.976 -3.435 1.00 0.00 C ATOM 579 NE2 HIS A 41 -13.904 8.082 -2.896 1.00 0.00 N ATOM 0 H HIS A 41 -9.201 7.231 -3.424 1.00 0.00 H new ATOM 0 HA HIS A 41 -10.737 6.744 -1.189 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -10.537 5.724 -3.973 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -11.303 4.611 -2.857 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -11.846 8.451 -2.213 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -15.451 6.878 -3.745 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -14.384 8.961 -2.705 1.00 0.00 H new ATOM 587 N GLU A 42 -8.429 4.454 -1.719 1.00 0.00 N ATOM 588 CA GLU A 42 -7.752 3.335 -1.086 1.00 0.00 C ATOM 589 C GLU A 42 -7.355 3.750 0.317 1.00 0.00 C ATOM 590 O GLU A 42 -7.563 3.017 1.284 1.00 0.00 O ATOM 591 CB GLU A 42 -6.510 2.940 -1.885 1.00 0.00 C ATOM 592 CG GLU A 42 -5.891 1.691 -1.261 1.00 0.00 C ATOM 593 CD GLU A 42 -5.308 0.798 -2.352 1.00 0.00 C ATOM 594 OE1 GLU A 42 -4.575 1.311 -3.182 1.00 0.00 O ATOM 595 OE2 GLU A 42 -5.605 -0.385 -2.343 1.00 0.00 O ATOM 0 H GLU A 42 -8.001 4.785 -2.584 1.00 0.00 H new ATOM 0 HA GLU A 42 -8.419 2.474 -1.050 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -6.777 2.748 -2.924 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.788 3.757 -1.886 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.110 1.975 -0.556 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -6.646 1.144 -0.696 1.00 0.00 H new ATOM 602 N ALA A 43 -6.800 4.950 0.411 1.00 0.00 N ATOM 603 CA ALA A 43 -6.388 5.499 1.696 1.00 0.00 C ATOM 604 C ALA A 43 -7.569 5.579 2.662 1.00 0.00 C ATOM 605 O ALA A 43 -7.508 5.072 3.782 1.00 0.00 O ATOM 606 CB ALA A 43 -5.841 6.901 1.480 1.00 0.00 C ATOM 0 H ALA A 43 -6.625 5.562 -0.386 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.628 4.846 2.124 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -5.530 7.321 2.436 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.985 6.858 0.807 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.616 7.530 1.042 1.00 0.00 H new ATOM 612 N LEU A 44 -8.634 6.234 2.215 1.00 0.00 N ATOM 613 CA LEU A 44 -9.830 6.402 3.034 1.00 0.00 C ATOM 614 C LEU A 44 -10.448 5.043 3.353 1.00 0.00 C ATOM 615 O LEU A 44 -11.222 4.908 4.301 1.00 0.00 O ATOM 616 CB LEU A 44 -10.863 7.275 2.296 1.00 0.00 C ATOM 617 CG LEU A 44 -10.519 8.775 2.418 1.00 0.00 C ATOM 618 CD1 LEU A 44 -10.317 9.163 3.884 1.00 0.00 C ATOM 619 CD2 LEU A 44 -9.246 9.080 1.622 1.00 0.00 C ATOM 0 H LEU A 44 -8.694 6.658 1.289 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.544 6.893 3.964 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -10.896 6.992 1.244 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -11.856 7.093 2.707 1.00 0.00 H new ATOM 0 HG LEU A 44 -11.348 9.356 2.015 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -10.075 10.224 3.950 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -11.232 8.964 4.442 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -9.500 8.578 4.306 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -9.007 10.140 1.711 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -8.420 8.487 2.015 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -9.404 8.830 0.573 1.00 0.00 H new ATOM 631 N LYS A 45 -10.103 4.041 2.549 1.00 0.00 N ATOM 632 CA LYS A 45 -10.630 2.695 2.745 1.00 0.00 C ATOM 633 C LYS A 45 -9.890 1.977 3.871 1.00 0.00 C ATOM 634 O LYS A 45 -10.509 1.484 4.814 1.00 0.00 O ATOM 635 CB LYS A 45 -10.491 1.891 1.451 1.00 0.00 C ATOM 636 CG LYS A 45 -11.807 1.943 0.675 1.00 0.00 C ATOM 637 CD LYS A 45 -11.520 1.865 -0.825 1.00 0.00 C ATOM 638 CE LYS A 45 -12.757 1.339 -1.552 1.00 0.00 C ATOM 639 NZ LYS A 45 -13.982 1.791 -0.832 1.00 0.00 N ATOM 0 H LYS A 45 -9.464 4.135 1.760 1.00 0.00 H new ATOM 0 HA LYS A 45 -11.682 2.777 3.018 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -9.682 2.296 0.843 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -10.231 0.857 1.679 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -12.451 1.117 0.976 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -12.341 2.865 0.906 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -11.252 2.850 -1.207 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -10.669 1.209 -1.010 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -12.771 1.702 -2.580 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -12.730 0.250 -1.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -14.803 1.724 -1.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -14.138 1.187 0.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -13.861 2.778 -0.526 1.00 0.00 H new ATOM 653 N ALA A 46 -8.566 1.920 3.766 1.00 0.00 N ATOM 654 CA ALA A 46 -7.757 1.257 4.783 1.00 0.00 C ATOM 655 C ALA A 46 -7.817 2.026 6.098 1.00 0.00 C ATOM 656 O ALA A 46 -7.698 1.444 7.176 1.00 0.00 O ATOM 657 CB ALA A 46 -6.305 1.159 4.313 1.00 0.00 C ATOM 0 H ALA A 46 -8.034 2.321 2.994 1.00 0.00 H new ATOM 0 HA ALA A 46 -8.155 0.255 4.942 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.708 0.663 5.078 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -6.260 0.584 3.388 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -5.911 2.160 4.138 1.00 0.00 H new ATOM 663 N SER A 47 -8.004 3.338 6.001 1.00 0.00 N ATOM 664 CA SER A 47 -8.079 4.180 7.187 1.00 0.00 C ATOM 665 C SER A 47 -9.432 4.026 7.874 1.00 0.00 C ATOM 666 O SER A 47 -9.595 4.400 9.035 1.00 0.00 O ATOM 667 CB SER A 47 -7.864 5.643 6.800 1.00 0.00 C ATOM 668 OG SER A 47 -9.117 6.234 6.483 1.00 0.00 O ATOM 0 H SER A 47 -8.106 3.838 5.118 1.00 0.00 H new ATOM 0 HA SER A 47 -7.298 3.868 7.880 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.392 6.183 7.621 1.00 0.00 H new ATOM 0 HB3 SER A 47 -7.191 5.710 5.945 1.00 0.00 H new ATOM 0 HG SER A 47 -9.000 7.198 6.353 1.00 0.00 H new ATOM 674 N ASN A 48 -10.399 3.474 7.148 1.00 0.00 N ATOM 675 CA ASN A 48 -11.735 3.278 7.699 1.00 0.00 C ATOM 676 C ASN A 48 -12.423 4.620 7.921 1.00 0.00 C ATOM 677 O ASN A 48 -13.201 4.783 8.860 1.00 0.00 O ATOM 678 CB ASN A 48 -11.650 2.522 9.025 1.00 0.00 C ATOM 679 CG ASN A 48 -10.508 1.515 8.978 1.00 0.00 C ATOM 680 OD1 ASN A 48 -9.426 1.775 9.507 1.00 0.00 O ATOM 681 ND2 ASN A 48 -10.683 0.372 8.373 1.00 0.00 N ATOM 0 H ASN A 48 -10.284 3.157 6.185 1.00 0.00 H new ATOM 0 HA ASN A 48 -12.318 2.695 6.987 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -11.493 3.224 9.844 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -12.591 2.008 9.221 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -9.923 -0.308 8.338 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -11.579 0.158 7.936 1.00 0.00 H new ATOM 688 N GLY A 49 -12.127 5.579 7.051 1.00 0.00 N ATOM 689 CA GLY A 49 -12.720 6.907 7.161 1.00 0.00 C ATOM 690 C GLY A 49 -11.728 7.898 7.759 1.00 0.00 C ATOM 691 O GLY A 49 -11.866 9.109 7.587 1.00 0.00 O ATOM 0 H GLY A 49 -11.485 5.464 6.267 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -13.035 7.252 6.176 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -13.614 6.860 7.784 1.00 0.00 H new ATOM 695 N ASP A 50 -10.725 7.375 8.458 1.00 0.00 N ATOM 696 CA ASP A 50 -9.712 8.224 9.074 1.00 0.00 C ATOM 697 C ASP A 50 -8.850 8.886 8.005 1.00 0.00 C ATOM 698 O ASP A 50 -8.177 8.209 7.227 1.00 0.00 O ATOM 699 CB ASP A 50 -8.831 7.394 10.008 1.00 0.00 C ATOM 700 CG ASP A 50 -9.451 7.341 11.400 1.00 0.00 C ATOM 701 OD1 ASP A 50 -10.477 7.974 11.593 1.00 0.00 O ATOM 702 OD2 ASP A 50 -8.894 6.669 12.251 1.00 0.00 O ATOM 0 H ASP A 50 -10.593 6.375 8.611 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.215 9.001 9.650 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -8.718 6.385 9.613 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -7.833 7.829 10.062 1.00 0.00 H new ATOM 707 N ILE A 51 -8.880 10.213 7.969 1.00 0.00 N ATOM 708 CA ILE A 51 -8.104 10.963 6.989 1.00 0.00 C ATOM 709 C ILE A 51 -6.625 10.952 7.357 1.00 0.00 C ATOM 710 O ILE A 51 -5.775 10.598 6.540 1.00 0.00 O ATOM 711 CB ILE A 51 -8.638 12.405 6.911 1.00 0.00 C ATOM 712 CG1 ILE A 51 -9.137 12.694 5.494 1.00 0.00 C ATOM 713 CG2 ILE A 51 -7.549 13.426 7.275 1.00 0.00 C ATOM 714 CD1 ILE A 51 -10.081 13.894 5.536 1.00 0.00 C ATOM 0 H ILE A 51 -9.431 10.790 8.604 1.00 0.00 H new ATOM 0 HA ILE A 51 -8.207 10.493 6.011 1.00 0.00 H new ATOM 0 HB ILE A 51 -9.455 12.498 7.626 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -8.295 12.900 4.833 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -9.653 11.823 5.091 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -7.959 14.434 7.210 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -7.201 13.240 8.291 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -6.713 13.329 6.582 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -10.442 14.108 4.530 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -10.927 13.669 6.185 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -9.548 14.763 5.923 1.00 0.00 H new ATOM 726 N THR A 52 -6.324 11.348 8.586 1.00 0.00 N ATOM 727 CA THR A 52 -4.945 11.383 9.037 1.00 0.00 C ATOM 728 C THR A 52 -4.227 10.101 8.643 1.00 0.00 C ATOM 729 O THR A 52 -3.194 10.134 7.978 1.00 0.00 O ATOM 730 CB THR A 52 -4.889 11.545 10.549 1.00 0.00 C ATOM 731 OG1 THR A 52 -5.383 12.828 10.910 1.00 0.00 O ATOM 732 CG2 THR A 52 -3.442 11.402 10.999 1.00 0.00 C ATOM 0 H THR A 52 -7.010 11.646 9.280 1.00 0.00 H new ATOM 0 HA THR A 52 -4.452 12.232 8.564 1.00 0.00 H new ATOM 0 HB THR A 52 -5.503 10.784 11.030 1.00 0.00 H new ATOM 0 HG1 THR A 52 -5.348 12.930 11.884 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.385 11.516 12.082 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.069 10.417 10.717 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.835 12.170 10.521 1.00 0.00 H new ATOM 740 N GLN A 53 -4.778 8.968 9.050 1.00 0.00 N ATOM 741 CA GLN A 53 -4.168 7.694 8.716 1.00 0.00 C ATOM 742 C GLN A 53 -3.974 7.598 7.209 1.00 0.00 C ATOM 743 O GLN A 53 -2.860 7.430 6.736 1.00 0.00 O ATOM 744 CB GLN A 53 -5.047 6.545 9.203 1.00 0.00 C ATOM 745 CG GLN A 53 -4.631 6.151 10.622 1.00 0.00 C ATOM 746 CD GLN A 53 -5.033 7.248 11.603 1.00 0.00 C ATOM 747 OE1 GLN A 53 -4.387 8.294 11.663 1.00 0.00 O ATOM 748 NE2 GLN A 53 -6.067 7.071 12.379 1.00 0.00 N ATOM 0 H GLN A 53 -5.633 8.905 9.603 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.198 7.625 9.208 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -6.095 6.844 9.190 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -4.951 5.690 8.534 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -5.104 5.210 10.901 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -3.554 5.991 10.663 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -6.601 6.203 12.327 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -6.342 7.800 13.037 1.00 0.00 H new ATOM 757 N ALA A 54 -5.064 7.733 6.460 1.00 0.00 N ATOM 758 CA ALA A 54 -4.990 7.680 5.000 1.00 0.00 C ATOM 759 C ALA A 54 -3.783 8.451 4.521 1.00 0.00 C ATOM 760 O ALA A 54 -2.998 7.974 3.705 1.00 0.00 O ATOM 761 CB ALA A 54 -6.257 8.283 4.392 1.00 0.00 C ATOM 0 H ALA A 54 -6.002 7.879 6.833 1.00 0.00 H new ATOM 0 HA ALA A 54 -4.902 6.640 4.687 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.195 8.240 3.305 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -7.126 7.718 4.728 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -6.354 9.321 4.709 1.00 0.00 H new ATOM 767 N VAL A 55 -3.635 9.640 5.048 1.00 0.00 N ATOM 768 CA VAL A 55 -2.517 10.480 4.686 1.00 0.00 C ATOM 769 C VAL A 55 -1.218 9.725 4.894 1.00 0.00 C ATOM 770 O VAL A 55 -0.452 9.510 3.960 1.00 0.00 O ATOM 771 CB VAL A 55 -2.538 11.749 5.535 1.00 0.00 C ATOM 772 CG1 VAL A 55 -1.467 12.713 5.043 1.00 0.00 C ATOM 773 CG2 VAL A 55 -3.919 12.406 5.429 1.00 0.00 C ATOM 0 H VAL A 55 -4.274 10.050 5.729 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.594 10.757 3.634 1.00 0.00 H new ATOM 0 HB VAL A 55 -2.336 11.496 6.576 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.485 13.618 5.651 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.488 12.241 5.123 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -1.661 12.972 4.002 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.938 13.313 6.034 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -4.122 12.660 4.389 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.680 11.714 5.789 1.00 0.00 H new ATOM 783 N SER A 56 -0.995 9.317 6.127 1.00 0.00 N ATOM 784 CA SER A 56 0.208 8.573 6.492 1.00 0.00 C ATOM 785 C SER A 56 0.391 7.326 5.623 1.00 0.00 C ATOM 786 O SER A 56 1.493 7.040 5.157 1.00 0.00 O ATOM 787 CB SER A 56 0.124 8.155 7.959 1.00 0.00 C ATOM 788 OG SER A 56 1.397 7.696 8.391 1.00 0.00 O ATOM 0 H SER A 56 -1.634 9.487 6.904 1.00 0.00 H new ATOM 0 HA SER A 56 1.065 9.227 6.331 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.198 8.997 8.571 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.620 7.368 8.083 1.00 0.00 H new ATOM 0 HG SER A 56 1.346 7.429 9.332 1.00 0.00 H new ATOM 794 N LEU A 57 -0.688 6.582 5.418 1.00 0.00 N ATOM 795 CA LEU A 57 -0.626 5.363 4.618 1.00 0.00 C ATOM 796 C LEU A 57 -0.123 5.659 3.221 1.00 0.00 C ATOM 797 O LEU A 57 0.575 4.855 2.606 1.00 0.00 O ATOM 798 CB LEU A 57 -2.016 4.736 4.517 1.00 0.00 C ATOM 799 CG LEU A 57 -2.585 4.525 5.918 1.00 0.00 C ATOM 800 CD1 LEU A 57 -4.115 4.501 5.856 1.00 0.00 C ATOM 801 CD2 LEU A 57 -2.074 3.196 6.468 1.00 0.00 C ATOM 0 H LEU A 57 -1.612 6.798 5.792 1.00 0.00 H new ATOM 0 HA LEU A 57 0.062 4.674 5.107 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.676 5.382 3.939 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.959 3.784 3.989 1.00 0.00 H new ATOM 0 HG LEU A 57 -2.267 5.340 6.569 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.517 4.350 6.858 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.478 5.449 5.458 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.440 3.687 5.208 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.476 3.038 7.469 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -2.395 2.384 5.815 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -0.985 3.216 6.513 1.00 0.00 H new ATOM 813 N LEU A 58 -0.524 6.806 2.723 1.00 0.00 N ATOM 814 CA LEU A 58 -0.161 7.217 1.372 1.00 0.00 C ATOM 815 C LEU A 58 1.207 7.886 1.293 1.00 0.00 C ATOM 816 O LEU A 58 1.956 7.667 0.342 1.00 0.00 O ATOM 817 CB LEU A 58 -1.219 8.171 0.831 1.00 0.00 C ATOM 818 CG LEU A 58 -2.337 7.368 0.162 1.00 0.00 C ATOM 819 CD1 LEU A 58 -2.800 6.226 1.069 1.00 0.00 C ATOM 820 CD2 LEU A 58 -3.504 8.308 -0.159 1.00 0.00 C ATOM 0 H LEU A 58 -1.103 7.477 3.228 1.00 0.00 H new ATOM 0 HA LEU A 58 -0.108 6.310 0.770 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -1.626 8.776 1.641 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.771 8.858 0.113 1.00 0.00 H new ATOM 0 HG LEU A 58 -1.962 6.927 -0.761 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -3.595 5.668 0.574 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -1.961 5.560 1.272 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -3.174 6.635 2.007 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -4.305 7.744 -0.636 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -3.875 8.756 0.763 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -3.163 9.094 -0.833 1.00 0.00 H new ATOM 832 N THR A 59 1.518 8.717 2.267 1.00 0.00 N ATOM 833 CA THR A 59 2.795 9.430 2.259 1.00 0.00 C ATOM 834 C THR A 59 3.841 8.729 3.117 1.00 0.00 C ATOM 835 O THR A 59 4.923 9.269 3.347 1.00 0.00 O ATOM 836 CB THR A 59 2.602 10.866 2.749 1.00 0.00 C ATOM 837 OG1 THR A 59 3.872 11.451 3.006 1.00 0.00 O ATOM 838 CG2 THR A 59 1.768 10.868 4.028 1.00 0.00 C ATOM 0 H THR A 59 0.919 8.919 3.067 1.00 0.00 H new ATOM 0 HA THR A 59 3.157 9.440 1.231 1.00 0.00 H new ATOM 0 HB THR A 59 2.083 11.443 1.984 1.00 0.00 H new ATOM 0 HG1 THR A 59 4.577 10.794 2.827 1.00 0.00 H new ATOM 0 HG21 THR A 59 1.633 11.893 4.373 1.00 0.00 H new ATOM 0 HG22 THR A 59 0.794 10.422 3.828 1.00 0.00 H new ATOM 0 HG23 THR A 59 2.281 10.291 4.797 1.00 0.00 H new ATOM 1457 N ASP A 101 18.922 -27.867 -7.830 1.00 0.00 N ATOM 1458 CA ASP A 101 18.800 -28.768 -8.971 1.00 0.00 C ATOM 1459 C ASP A 101 18.580 -30.208 -8.513 1.00 0.00 C ATOM 1460 O ASP A 101 17.549 -30.817 -8.822 1.00 0.00 O ATOM 1461 CB ASP A 101 20.065 -28.691 -9.828 1.00 0.00 C ATOM 1462 CG ASP A 101 20.586 -27.259 -9.860 1.00 0.00 C ATOM 1463 OD1 ASP A 101 19.792 -26.356 -9.652 1.00 0.00 O ATOM 1464 OD2 ASP A 101 21.772 -27.085 -10.090 1.00 0.00 O ATOM 0 HA ASP A 101 17.936 -28.458 -9.559 1.00 0.00 H new ATOM 0 HB2 ASP A 101 20.829 -29.356 -9.424 1.00 0.00 H new ATOM 0 HB3 ASP A 101 19.849 -29.031 -10.841 1.00 0.00 H new ATOM 1469 N LEU A 102 19.539 -30.755 -7.771 1.00 0.00 N ATOM 1470 CA LEU A 102 19.399 -32.127 -7.297 1.00 0.00 C ATOM 1471 C LEU A 102 18.558 -32.195 -6.033 1.00 0.00 C ATOM 1472 O LEU A 102 18.027 -33.243 -5.718 1.00 0.00 O ATOM 1473 CB LEU A 102 20.758 -32.834 -7.085 1.00 0.00 C ATOM 1474 CG LEU A 102 21.678 -32.079 -6.111 1.00 0.00 C ATOM 1475 CD1 LEU A 102 21.960 -30.678 -6.639 1.00 0.00 C ATOM 1476 CD2 LEU A 102 21.039 -31.995 -4.720 1.00 0.00 C ATOM 0 H LEU A 102 20.399 -30.284 -7.491 1.00 0.00 H new ATOM 0 HA LEU A 102 18.880 -32.667 -8.089 1.00 0.00 H new ATOM 0 HB2 LEU A 102 20.583 -33.841 -6.706 1.00 0.00 H new ATOM 0 HB3 LEU A 102 21.262 -32.938 -8.046 1.00 0.00 H new ATOM 0 HG LEU A 102 22.617 -32.626 -6.029 1.00 0.00 H new ATOM 0 HD11 LEU A 102 22.612 -30.151 -5.943 1.00 0.00 H new ATOM 0 HD12 LEU A 102 22.448 -30.747 -7.611 1.00 0.00 H new ATOM 0 HD13 LEU A 102 21.022 -30.132 -6.741 1.00 0.00 H new ATOM 0 HD21 LEU A 102 21.705 -31.457 -4.045 1.00 0.00 H new ATOM 0 HD22 LEU A 102 20.088 -31.467 -4.788 1.00 0.00 H new ATOM 0 HD23 LEU A 102 20.869 -33.001 -4.336 1.00 0.00 H new ATOM 1488 N GLN A 103 18.408 -31.089 -5.314 1.00 0.00 N ATOM 1489 CA GLN A 103 17.588 -31.122 -4.107 1.00 0.00 C ATOM 1490 C GLN A 103 16.148 -31.337 -4.504 1.00 0.00 C ATOM 1491 O GLN A 103 15.384 -32.032 -3.831 1.00 0.00 O ATOM 1492 CB GLN A 103 17.713 -29.815 -3.321 1.00 0.00 C ATOM 1493 CG GLN A 103 18.449 -30.072 -2.001 1.00 0.00 C ATOM 1494 CD GLN A 103 18.262 -28.887 -1.059 1.00 0.00 C ATOM 1495 OE1 GLN A 103 18.608 -28.969 0.120 1.00 0.00 O ATOM 1496 NE2 GLN A 103 17.734 -27.783 -1.510 1.00 0.00 N ATOM 0 H GLN A 103 18.827 -30.186 -5.534 1.00 0.00 H new ATOM 0 HA GLN A 103 17.932 -31.936 -3.468 1.00 0.00 H new ATOM 0 HB2 GLN A 103 18.253 -29.075 -3.911 1.00 0.00 H new ATOM 0 HB3 GLN A 103 16.724 -29.403 -3.122 1.00 0.00 H new ATOM 0 HG2 GLN A 103 18.069 -30.981 -1.535 1.00 0.00 H new ATOM 0 HG3 GLN A 103 19.510 -30.231 -2.192 1.00 0.00 H new ATOM 0 HE21 GLN A 103 17.448 -27.716 -2.487 1.00 0.00 H new ATOM 0 HE22 GLN A 103 17.607 -26.986 -0.886 1.00 0.00 H new ATOM 1505 N ALA A 104 15.797 -30.729 -5.616 1.00 0.00 N ATOM 1506 CA ALA A 104 14.460 -30.831 -6.140 1.00 0.00 C ATOM 1507 C ALA A 104 14.272 -32.154 -6.868 1.00 0.00 C ATOM 1508 O ALA A 104 13.339 -32.896 -6.574 1.00 0.00 O ATOM 1509 CB ALA A 104 14.186 -29.660 -7.079 1.00 0.00 C ATOM 0 H ALA A 104 16.428 -30.155 -6.176 1.00 0.00 H new ATOM 0 HA ALA A 104 13.751 -30.796 -5.313 1.00 0.00 H new ATOM 0 HB1 ALA A 104 13.173 -29.740 -7.474 1.00 0.00 H new ATOM 0 HB2 ALA A 104 14.289 -28.723 -6.532 1.00 0.00 H new ATOM 0 HB3 ALA A 104 14.899 -29.680 -7.903 1.00 0.00 H new ATOM 1515 N ALA A 105 15.164 -32.460 -7.805 1.00 0.00 N ATOM 1516 CA ALA A 105 15.060 -33.720 -8.529 1.00 0.00 C ATOM 1517 C ALA A 105 15.089 -34.876 -7.532 1.00 0.00 C ATOM 1518 O ALA A 105 14.282 -35.808 -7.607 1.00 0.00 O ATOM 1519 CB ALA A 105 16.220 -33.858 -9.518 1.00 0.00 C ATOM 0 H ALA A 105 15.949 -31.868 -8.076 1.00 0.00 H new ATOM 0 HA ALA A 105 14.123 -33.739 -9.086 1.00 0.00 H new ATOM 0 HB1 ALA A 105 16.131 -34.803 -10.053 1.00 0.00 H new ATOM 0 HB2 ALA A 105 16.191 -33.034 -10.231 1.00 0.00 H new ATOM 0 HB3 ALA A 105 17.165 -33.835 -8.976 1.00 0.00 H new ATOM 1525 N ILE A 106 16.022 -34.791 -6.591 1.00 0.00 N ATOM 1526 CA ILE A 106 16.169 -35.811 -5.561 1.00 0.00 C ATOM 1527 C ILE A 106 14.927 -35.892 -4.696 1.00 0.00 C ATOM 1528 O ILE A 106 14.451 -36.974 -4.392 1.00 0.00 O ATOM 1529 CB ILE A 106 17.342 -35.483 -4.662 1.00 0.00 C ATOM 1530 CG1 ILE A 106 18.651 -35.561 -5.455 1.00 0.00 C ATOM 1531 CG2 ILE A 106 17.386 -36.479 -3.505 1.00 0.00 C ATOM 1532 CD1 ILE A 106 19.169 -37.001 -5.447 1.00 0.00 C ATOM 0 H ILE A 106 16.690 -34.023 -6.521 1.00 0.00 H new ATOM 0 HA ILE A 106 16.330 -36.764 -6.066 1.00 0.00 H new ATOM 0 HB ILE A 106 17.223 -34.472 -4.273 1.00 0.00 H new ATOM 0 HG12 ILE A 106 18.488 -35.228 -6.480 1.00 0.00 H new ATOM 0 HG13 ILE A 106 19.394 -34.894 -5.017 1.00 0.00 H new ATOM 0 HG21 ILE A 106 18.230 -36.245 -2.856 1.00 0.00 H new ATOM 0 HG22 ILE A 106 16.460 -36.414 -2.934 1.00 0.00 H new ATOM 0 HG23 ILE A 106 17.500 -37.489 -3.899 1.00 0.00 H new ATOM 0 HD11 ILE A 106 20.100 -37.056 -6.011 1.00 0.00 H new ATOM 0 HD12 ILE A 106 19.348 -37.318 -4.419 1.00 0.00 H new ATOM 0 HD13 ILE A 106 18.428 -37.657 -5.905 1.00 0.00 H new ATOM 1544 N ALA A 107 14.427 -34.737 -4.279 1.00 0.00 N ATOM 1545 CA ALA A 107 13.251 -34.693 -3.422 1.00 0.00 C ATOM 1546 C ALA A 107 12.018 -35.216 -4.149 1.00 0.00 C ATOM 1547 O ALA A 107 11.190 -35.905 -3.560 1.00 0.00 O ATOM 1548 CB ALA A 107 13.008 -33.261 -2.967 1.00 0.00 C ATOM 0 H ALA A 107 14.814 -33.824 -4.518 1.00 0.00 H new ATOM 0 HA ALA A 107 13.432 -35.332 -2.558 1.00 0.00 H new ATOM 0 HB1 ALA A 107 12.128 -33.228 -2.325 1.00 0.00 H new ATOM 0 HB2 ALA A 107 13.875 -32.903 -2.412 1.00 0.00 H new ATOM 0 HB3 ALA A 107 12.847 -32.625 -3.837 1.00 0.00 H new ATOM 1554 N LEU A 108 11.897 -34.881 -5.426 1.00 0.00 N ATOM 1555 CA LEU A 108 10.754 -35.325 -6.212 1.00 0.00 C ATOM 1556 C LEU A 108 10.771 -36.842 -6.362 1.00 0.00 C ATOM 1557 O LEU A 108 9.731 -37.496 -6.281 1.00 0.00 O ATOM 1558 CB LEU A 108 10.784 -34.666 -7.594 1.00 0.00 C ATOM 1559 CG LEU A 108 9.400 -34.100 -7.931 1.00 0.00 C ATOM 1560 CD1 LEU A 108 9.519 -33.124 -9.103 1.00 0.00 C ATOM 1561 CD2 LEU A 108 8.462 -35.245 -8.318 1.00 0.00 C ATOM 0 H LEU A 108 12.569 -34.309 -5.936 1.00 0.00 H new ATOM 0 HA LEU A 108 9.840 -35.034 -5.695 1.00 0.00 H new ATOM 0 HB2 LEU A 108 11.527 -33.868 -7.610 1.00 0.00 H new ATOM 0 HB3 LEU A 108 11.082 -35.395 -8.348 1.00 0.00 H new ATOM 0 HG LEU A 108 9.000 -33.578 -7.062 1.00 0.00 H new ATOM 0 HD11 LEU A 108 8.535 -32.722 -9.343 1.00 0.00 H new ATOM 0 HD12 LEU A 108 10.188 -32.308 -8.830 1.00 0.00 H new ATOM 0 HD13 LEU A 108 9.919 -33.646 -9.972 1.00 0.00 H new ATOM 0 HD21 LEU A 108 7.477 -34.844 -8.558 1.00 0.00 H new ATOM 0 HD22 LEU A 108 8.863 -35.766 -9.187 1.00 0.00 H new ATOM 0 HD23 LEU A 108 8.376 -35.943 -7.485 1.00 0.00 H new ATOM 1573 N SER A 109 11.959 -37.394 -6.579 1.00 0.00 N ATOM 1574 CA SER A 109 12.103 -38.837 -6.740 1.00 0.00 C ATOM 1575 C SER A 109 12.264 -39.520 -5.391 1.00 0.00 C ATOM 1576 O SER A 109 12.080 -40.730 -5.266 1.00 0.00 O ATOM 1577 CB SER A 109 13.327 -39.132 -7.595 1.00 0.00 C ATOM 1578 OG SER A 109 13.052 -40.233 -8.451 1.00 0.00 O ATOM 0 H SER A 109 12.831 -36.869 -6.647 1.00 0.00 H new ATOM 0 HA SER A 109 11.204 -39.220 -7.223 1.00 0.00 H new ATOM 0 HB2 SER A 109 13.591 -38.255 -8.186 1.00 0.00 H new ATOM 0 HB3 SER A 109 14.183 -39.357 -6.959 1.00 0.00 H new ATOM 0 HG SER A 109 13.839 -40.423 -9.003 1.00 0.00 H new ATOM 1584 N LEU A 110 12.616 -38.735 -4.390 1.00 0.00 N ATOM 1585 CA LEU A 110 12.813 -39.262 -3.047 1.00 0.00 C ATOM 1586 C LEU A 110 11.522 -39.121 -2.247 1.00 0.00 C ATOM 1587 O LEU A 110 11.373 -39.700 -1.173 1.00 0.00 O ATOM 1588 CB LEU A 110 13.977 -38.509 -2.366 1.00 0.00 C ATOM 1589 CG LEU A 110 14.275 -39.085 -0.972 1.00 0.00 C ATOM 1590 CD1 LEU A 110 13.271 -38.542 0.050 1.00 0.00 C ATOM 1591 CD2 LEU A 110 14.205 -40.615 -1.003 1.00 0.00 C ATOM 0 H LEU A 110 12.772 -37.731 -4.478 1.00 0.00 H new ATOM 0 HA LEU A 110 13.069 -40.320 -3.095 1.00 0.00 H new ATOM 0 HB2 LEU A 110 14.870 -38.576 -2.988 1.00 0.00 H new ATOM 0 HB3 LEU A 110 13.728 -37.451 -2.279 1.00 0.00 H new ATOM 0 HG LEU A 110 15.280 -38.782 -0.680 1.00 0.00 H new ATOM 0 HD11 LEU A 110 13.492 -38.957 1.033 1.00 0.00 H new ATOM 0 HD12 LEU A 110 13.344 -37.455 0.090 1.00 0.00 H new ATOM 0 HD13 LEU A 110 12.261 -38.827 -0.245 1.00 0.00 H new ATOM 0 HD21 LEU A 110 14.418 -41.009 -0.009 1.00 0.00 H new ATOM 0 HD22 LEU A 110 13.207 -40.927 -1.311 1.00 0.00 H new ATOM 0 HD23 LEU A 110 14.940 -40.999 -1.711 1.00 0.00 H new