USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 369 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 43 CYS SG : rot 23:sc= 0.594 USER MOD Set 1.2: A 45 HIS :FLIP no HE2:sc= -1.29 F(o=-5.3!,f=-0.51) USER MOD Set 1.3: A 59 CYS SG : rot -149:sc= 0.219 USER MOD Set 1.4: A 62 CYS SG : rot 174:sc= -0.0312 USER MOD Set 2.1: A 28 CYS SG : rot -80:sc= 1.79 USER MOD Set 2.2: A 31 CYS SG : rot -56:sc= 1.13 USER MOD Set 2.3: A 49 CYS SG : rot -75:sc= -1.53 USER MOD Set 2.4: A 52 CYS SG : rot 142:sc= 0.878 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -125:sc= -0.0433 (180deg=-0.344) USER MOD Single : A 35 ASN : amide:sc= -0.662 K(o=-0.66,f=-3!) USER MOD Single : A 48 THR OG1 : rot -133:sc= 0.547 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN : amide:sc= -1.01 K(o=-1,f=-2.6!) USER MOD Single : A 58 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0145) USER MOD Single : A 61 MET CE :methyl -177:sc= -1.34 (180deg=-1.36) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0178) USER MOD Single : A 70 GLN : amide:sc= -1.17 K(o=-1.2,f=-3.2!) USER MOD Single : A 71 LYS NZ :NH3+ -132:sc= -1.36 (180deg=-3.62!) USER MOD ----------------------------------------------------------------- ATOM 396 N LEU A 27 -0.266 -1.694 5.881 1.00 0.00 N ATOM 397 CA LEU A 27 -0.490 -0.261 5.722 1.00 0.00 C ATOM 398 C LEU A 27 0.477 0.540 6.587 1.00 0.00 C ATOM 399 O LEU A 27 1.311 -0.027 7.294 1.00 0.00 O ATOM 400 CB LEU A 27 -1.932 0.093 6.087 1.00 0.00 C ATOM 401 CG LEU A 27 -2.280 0.044 7.575 1.00 0.00 C ATOM 402 CD1 LEU A 27 -1.449 -1.016 8.282 1.00 0.00 C ATOM 403 CD2 LEU A 27 -2.068 1.406 8.218 1.00 0.00 C ATOM 0 HA LEU A 27 -0.313 -0.004 4.678 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.143 1.097 5.718 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.597 -0.588 5.556 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.332 -0.222 7.674 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.710 -1.037 9.340 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.651 -1.991 7.839 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.390 -0.780 8.174 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.321 1.352 9.277 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.025 1.702 8.109 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.707 2.142 7.730 1.00 0.00 H new ATOM 415 N CYS A 28 0.360 1.863 6.527 1.00 0.00 N ATOM 416 CA CYS A 28 1.222 2.743 7.305 1.00 0.00 C ATOM 417 C CYS A 28 1.425 2.198 8.716 1.00 0.00 C ATOM 418 O CYS A 28 0.705 1.302 9.157 1.00 0.00 O ATOM 419 CB CYS A 28 0.623 4.150 7.371 1.00 0.00 C ATOM 420 SG CYS A 28 1.792 5.430 7.934 1.00 0.00 S ATOM 0 H CYS A 28 -0.324 2.348 5.947 1.00 0.00 H new ATOM 0 HA CYS A 28 2.192 2.791 6.810 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.251 4.422 6.383 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.236 4.137 8.042 1.00 0.00 H new ATOM 0 HG CYS A 28 1.886 5.392 9.230 1.00 0.00 H new ATOM 425 N LYS A 29 2.410 2.746 9.420 1.00 0.00 N ATOM 426 CA LYS A 29 2.708 2.317 10.782 1.00 0.00 C ATOM 427 C LYS A 29 2.588 3.483 11.758 1.00 0.00 C ATOM 428 O LYS A 29 2.041 3.336 12.851 1.00 0.00 O ATOM 429 CB LYS A 29 4.115 1.720 10.854 1.00 0.00 C ATOM 430 CG LYS A 29 4.159 0.230 10.565 1.00 0.00 C ATOM 431 CD LYS A 29 3.977 -0.589 11.832 1.00 0.00 C ATOM 432 CE LYS A 29 5.129 -0.379 12.802 1.00 0.00 C ATOM 433 NZ LYS A 29 5.375 -1.585 13.641 1.00 0.00 N ATOM 0 H LYS A 29 3.016 3.488 9.070 1.00 0.00 H new ATOM 0 HA LYS A 29 1.982 1.554 11.064 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.757 2.239 10.142 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.527 1.901 11.847 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.377 -0.026 9.850 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.112 -0.024 10.100 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.039 -0.312 12.314 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.904 -1.646 11.576 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.033 -0.134 12.245 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.911 0.473 13.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.168 -1.401 14.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.521 -1.804 14.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.608 -2.392 13.028 1.00 0.00 H new ATOM 447 N ILE A 30 3.101 4.641 11.355 1.00 0.00 N ATOM 448 CA ILE A 30 3.049 5.832 12.193 1.00 0.00 C ATOM 449 C ILE A 30 1.608 6.224 12.502 1.00 0.00 C ATOM 450 O ILE A 30 1.155 6.121 13.642 1.00 0.00 O ATOM 451 CB ILE A 30 3.761 7.023 11.525 1.00 0.00 C ATOM 452 CG1 ILE A 30 5.264 6.753 11.421 1.00 0.00 C ATOM 453 CG2 ILE A 30 3.500 8.302 12.306 1.00 0.00 C ATOM 454 CD1 ILE A 30 5.622 5.728 10.368 1.00 0.00 C ATOM 0 H ILE A 30 3.557 4.779 10.453 1.00 0.00 H new ATOM 0 HA ILE A 30 3.564 5.586 13.122 1.00 0.00 H new ATOM 0 HB ILE A 30 3.362 7.148 10.518 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.778 7.688 11.196 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.631 6.412 12.389 1.00 0.00 H new ATOM 0 HG21 ILE A 30 4.010 9.135 11.821 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.428 8.499 12.334 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.875 8.190 13.323 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.703 5.587 10.350 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.136 4.781 10.602 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.285 6.077 9.392 1.00 0.00 H new ATOM 466 N CYS A 31 0.890 6.673 11.477 1.00 0.00 N ATOM 467 CA CYS A 31 -0.501 7.080 11.637 1.00 0.00 C ATOM 468 C CYS A 31 -1.424 5.865 11.653 1.00 0.00 C ATOM 469 O CYS A 31 -2.438 5.853 12.350 1.00 0.00 O ATOM 470 CB CYS A 31 -0.909 8.030 10.509 1.00 0.00 C ATOM 471 SG CYS A 31 -1.129 7.216 8.894 1.00 0.00 S ATOM 0 H CYS A 31 1.249 6.764 10.527 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.595 7.598 12.591 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.840 8.525 10.784 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.152 8.808 10.412 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.042 6.577 8.579 1.00 0.00 H new ATOM 476 N MET A 32 -1.065 4.845 10.880 1.00 0.00 N ATOM 477 CA MET A 32 -1.860 3.625 10.806 1.00 0.00 C ATOM 478 C MET A 32 -3.247 3.914 10.240 1.00 0.00 C ATOM 479 O MET A 32 -4.252 3.423 10.754 1.00 0.00 O ATOM 480 CB MET A 32 -1.985 2.988 12.191 1.00 0.00 C ATOM 481 CG MET A 32 -0.801 2.112 12.566 1.00 0.00 C ATOM 482 SD MET A 32 -1.267 0.729 13.625 1.00 0.00 S ATOM 483 CE MET A 32 -2.167 -0.298 12.466 1.00 0.00 C ATOM 0 H MET A 32 -0.229 4.839 10.296 1.00 0.00 H new ATOM 0 HA MET A 32 -1.352 2.929 10.138 1.00 0.00 H new ATOM 0 HB2 MET A 32 -2.094 3.776 12.936 1.00 0.00 H new ATOM 0 HB3 MET A 32 -2.895 2.389 12.226 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.336 1.728 11.658 1.00 0.00 H new ATOM 0 HG3 MET A 32 -0.052 2.719 13.076 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.162 -0.505 12.860 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.256 0.222 11.512 1.00 0.00 H new ATOM 0 HE3 MET A 32 -1.632 -1.236 12.320 1.00 0.00 H new ATOM 493 N ASP A 33 -3.294 4.712 9.179 1.00 0.00 N ATOM 494 CA ASP A 33 -4.557 5.065 8.543 1.00 0.00 C ATOM 495 C ASP A 33 -4.461 4.921 7.027 1.00 0.00 C ATOM 496 O ASP A 33 -5.189 4.135 6.421 1.00 0.00 O ATOM 497 CB ASP A 33 -4.954 6.497 8.907 1.00 0.00 C ATOM 498 CG ASP A 33 -6.256 6.920 8.256 1.00 0.00 C ATOM 499 OD1 ASP A 33 -6.326 6.909 7.009 1.00 0.00 O ATOM 500 OD2 ASP A 33 -7.204 7.265 8.993 1.00 0.00 O ATOM 0 H ASP A 33 -2.471 5.127 8.741 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.323 4.380 8.908 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.049 6.581 9.990 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -4.160 7.179 8.603 1.00 0.00 H new ATOM 505 N ARG A 34 -3.560 5.686 6.421 1.00 0.00 N ATOM 506 CA ARG A 34 -3.370 5.646 4.976 1.00 0.00 C ATOM 507 C ARG A 34 -2.699 4.342 4.552 1.00 0.00 C ATOM 508 O ARG A 34 -2.416 3.480 5.383 1.00 0.00 O ATOM 509 CB ARG A 34 -2.529 6.838 4.516 1.00 0.00 C ATOM 510 CG ARG A 34 -3.120 8.184 4.902 1.00 0.00 C ATOM 511 CD ARG A 34 -3.962 8.766 3.776 1.00 0.00 C ATOM 512 NE ARG A 34 -5.076 7.893 3.419 1.00 0.00 N ATOM 513 CZ ARG A 34 -5.648 7.884 2.219 1.00 0.00 C ATOM 514 NH1 ARG A 34 -5.211 8.697 1.268 1.00 0.00 N ATOM 515 NH2 ARG A 34 -6.657 7.060 1.970 1.00 0.00 N ATOM 0 H ARG A 34 -2.949 6.342 6.908 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.351 5.700 4.505 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.530 6.753 4.943 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.417 6.797 3.433 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.734 8.070 5.796 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.317 8.877 5.153 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -4.347 9.740 4.077 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -3.334 8.929 2.900 1.00 0.00 H new ATOM 0 HE ARG A 34 -5.435 7.255 4.129 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -4.434 9.331 1.456 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -5.651 8.689 0.348 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -6.995 6.432 2.700 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -7.095 7.054 1.049 1.00 0.00 H new ATOM 529 N ASN A 35 -2.447 4.207 3.254 1.00 0.00 N ATOM 530 CA ASN A 35 -1.810 3.009 2.720 1.00 0.00 C ATOM 531 C ASN A 35 -0.350 3.280 2.369 1.00 0.00 C ATOM 532 O ASN A 35 -0.010 4.352 1.869 1.00 0.00 O ATOM 533 CB ASN A 35 -2.561 2.516 1.481 1.00 0.00 C ATOM 534 CG ASN A 35 -4.059 2.722 1.593 1.00 0.00 C ATOM 535 OD1 ASN A 35 -4.534 3.852 1.716 1.00 0.00 O ATOM 536 ND2 ASN A 35 -4.812 1.629 1.551 1.00 0.00 N ATOM 0 H ASN A 35 -2.674 4.912 2.553 1.00 0.00 H new ATOM 0 HA ASN A 35 -1.843 2.237 3.488 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.190 3.042 0.601 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -2.353 1.457 1.331 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.827 1.706 1.622 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.376 0.713 1.448 1.00 0.00 H new ATOM 543 N ILE A 36 0.507 2.300 2.634 1.00 0.00 N ATOM 544 CA ILE A 36 1.930 2.432 2.345 1.00 0.00 C ATOM 545 C ILE A 36 2.196 2.352 0.846 1.00 0.00 C ATOM 546 O ILE A 36 1.986 1.312 0.223 1.00 0.00 O ATOM 547 CB ILE A 36 2.753 1.344 3.060 1.00 0.00 C ATOM 548 CG1 ILE A 36 2.106 -0.028 2.862 1.00 0.00 C ATOM 549 CG2 ILE A 36 2.883 1.666 4.541 1.00 0.00 C ATOM 550 CD1 ILE A 36 3.086 -1.177 2.948 1.00 0.00 C ATOM 0 H ILE A 36 0.241 1.406 3.048 1.00 0.00 H new ATOM 0 HA ILE A 36 2.238 3.410 2.714 1.00 0.00 H new ATOM 0 HB ILE A 36 3.752 1.320 2.625 1.00 0.00 H new ATOM 0 HG12 ILE A 36 1.330 -0.166 3.614 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.615 -0.052 1.889 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.467 0.888 5.033 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.384 2.627 4.662 1.00 0.00 H new ATOM 0 HG23 ILE A 36 1.892 1.714 4.991 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.557 -2.118 2.798 1.00 0.00 H new ATOM 0 HD12 ILE A 36 3.849 -1.063 2.178 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.559 -1.179 3.930 1.00 0.00 H new ATOM 562 N ALA A 37 2.661 3.457 0.273 1.00 0.00 N ATOM 563 CA ALA A 37 2.960 3.511 -1.152 1.00 0.00 C ATOM 564 C ALA A 37 4.303 4.188 -1.406 1.00 0.00 C ATOM 565 O ALA A 37 4.584 4.631 -2.520 1.00 0.00 O ATOM 566 CB ALA A 37 1.851 4.239 -1.897 1.00 0.00 C ATOM 0 H ALA A 37 2.839 4.327 0.774 1.00 0.00 H new ATOM 0 HA ALA A 37 3.022 2.488 -1.524 1.00 0.00 H new ATOM 0 HB1 ALA A 37 2.088 4.272 -2.960 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.908 3.712 -1.751 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.762 5.255 -1.514 1.00 0.00 H new ATOM 572 N ILE A 38 5.127 4.265 -0.367 1.00 0.00 N ATOM 573 CA ILE A 38 6.441 4.887 -0.479 1.00 0.00 C ATOM 574 C ILE A 38 7.476 4.140 0.355 1.00 0.00 C ATOM 575 O ILE A 38 7.182 3.673 1.455 1.00 0.00 O ATOM 576 CB ILE A 38 6.405 6.361 -0.033 1.00 0.00 C ATOM 577 CG1 ILE A 38 5.404 7.149 -0.881 1.00 0.00 C ATOM 578 CG2 ILE A 38 7.792 6.978 -0.132 1.00 0.00 C ATOM 579 CD1 ILE A 38 5.752 7.182 -2.352 1.00 0.00 C ATOM 0 H ILE A 38 4.908 3.905 0.562 1.00 0.00 H new ATOM 0 HA ILE A 38 6.724 4.841 -1.531 1.00 0.00 H new ATOM 0 HB ILE A 38 6.083 6.403 1.008 1.00 0.00 H new ATOM 0 HG12 ILE A 38 4.413 6.710 -0.760 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.348 8.171 -0.506 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.750 8.020 0.186 1.00 0.00 H new ATOM 0 HG22 ILE A 38 8.481 6.429 0.510 1.00 0.00 H new ATOM 0 HG23 ILE A 38 8.140 6.928 -1.164 1.00 0.00 H new ATOM 0 HD11 ILE A 38 4.999 7.757 -2.891 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.729 7.648 -2.485 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.779 6.165 -2.742 1.00 0.00 H new ATOM 591 N VAL A 39 8.690 4.033 -0.176 1.00 0.00 N ATOM 592 CA VAL A 39 9.771 3.346 0.521 1.00 0.00 C ATOM 593 C VAL A 39 10.943 4.285 0.779 1.00 0.00 C ATOM 594 O VAL A 39 10.909 5.457 0.400 1.00 0.00 O ATOM 595 CB VAL A 39 10.269 2.128 -0.280 1.00 0.00 C ATOM 596 CG1 VAL A 39 9.098 1.270 -0.731 1.00 0.00 C ATOM 597 CG2 VAL A 39 11.101 2.578 -1.471 1.00 0.00 C ATOM 0 H VAL A 39 8.949 4.413 -1.086 1.00 0.00 H new ATOM 0 HA VAL A 39 9.367 3.005 1.474 1.00 0.00 H new ATOM 0 HB VAL A 39 10.902 1.523 0.369 1.00 0.00 H new ATOM 0 HG11 VAL A 39 9.470 0.415 -1.295 1.00 0.00 H new ATOM 0 HG12 VAL A 39 8.548 0.918 0.141 1.00 0.00 H new ATOM 0 HG13 VAL A 39 8.436 1.862 -1.363 1.00 0.00 H new ATOM 0 HG21 VAL A 39 11.445 1.705 -2.026 1.00 0.00 H new ATOM 0 HG22 VAL A 39 10.493 3.206 -2.123 1.00 0.00 H new ATOM 0 HG23 VAL A 39 11.962 3.146 -1.119 1.00 0.00 H new ATOM 607 N PHE A 40 11.981 3.764 1.424 1.00 0.00 N ATOM 608 CA PHE A 40 13.166 4.556 1.734 1.00 0.00 C ATOM 609 C PHE A 40 14.392 4.007 1.010 1.00 0.00 C ATOM 610 O PHE A 40 14.398 2.863 0.556 1.00 0.00 O ATOM 611 CB PHE A 40 13.415 4.572 3.243 1.00 0.00 C ATOM 612 CG PHE A 40 12.240 5.062 4.040 1.00 0.00 C ATOM 613 CD1 PHE A 40 11.550 6.199 3.653 1.00 0.00 C ATOM 614 CD2 PHE A 40 11.825 4.385 5.175 1.00 0.00 C ATOM 615 CE1 PHE A 40 10.468 6.653 4.385 1.00 0.00 C ATOM 616 CE2 PHE A 40 10.744 4.833 5.911 1.00 0.00 C ATOM 617 CZ PHE A 40 10.064 5.968 5.514 1.00 0.00 C ATOM 0 H PHE A 40 12.026 2.796 1.743 1.00 0.00 H new ATOM 0 HA PHE A 40 12.990 5.576 1.392 1.00 0.00 H new ATOM 0 HB2 PHE A 40 13.672 3.565 3.571 1.00 0.00 H new ATOM 0 HB3 PHE A 40 14.277 5.205 3.454 1.00 0.00 H new ATOM 0 HD1 PHE A 40 11.860 6.737 2.770 1.00 0.00 H new ATOM 0 HD2 PHE A 40 12.352 3.496 5.489 1.00 0.00 H new ATOM 0 HE1 PHE A 40 9.940 7.542 4.074 1.00 0.00 H new ATOM 0 HE2 PHE A 40 10.432 4.297 6.795 1.00 0.00 H new ATOM 0 HZ PHE A 40 9.218 6.319 6.086 1.00 0.00 H new ATOM 627 N VAL A 41 15.429 4.832 0.906 1.00 0.00 N ATOM 628 CA VAL A 41 16.661 4.430 0.239 1.00 0.00 C ATOM 629 C VAL A 41 17.883 4.793 1.075 1.00 0.00 C ATOM 630 O VAL A 41 17.979 5.884 1.638 1.00 0.00 O ATOM 631 CB VAL A 41 16.788 5.088 -1.148 1.00 0.00 C ATOM 632 CG1 VAL A 41 18.224 5.016 -1.644 1.00 0.00 C ATOM 633 CG2 VAL A 41 15.840 4.429 -2.139 1.00 0.00 C ATOM 0 H VAL A 41 15.440 5.783 1.275 1.00 0.00 H new ATOM 0 HA VAL A 41 16.616 3.348 0.118 1.00 0.00 H new ATOM 0 HB VAL A 41 16.512 6.139 -1.059 1.00 0.00 H new ATOM 0 HG11 VAL A 41 18.294 5.486 -2.625 1.00 0.00 H new ATOM 0 HG12 VAL A 41 18.877 5.538 -0.944 1.00 0.00 H new ATOM 0 HG13 VAL A 41 18.531 3.973 -1.718 1.00 0.00 H new ATOM 0 HG21 VAL A 41 15.943 4.906 -3.114 1.00 0.00 H new ATOM 0 HG22 VAL A 41 16.083 3.370 -2.226 1.00 0.00 H new ATOM 0 HG23 VAL A 41 14.814 4.538 -1.788 1.00 0.00 H new ATOM 643 N PRO A 42 18.841 3.859 1.159 1.00 0.00 N ATOM 644 CA PRO A 42 18.738 2.557 0.494 1.00 0.00 C ATOM 645 C PRO A 42 17.676 1.665 1.127 1.00 0.00 C ATOM 646 O PRO A 42 16.766 1.187 0.448 1.00 0.00 O ATOM 647 CB PRO A 42 20.130 1.949 0.685 1.00 0.00 C ATOM 648 CG PRO A 42 20.666 2.608 1.909 1.00 0.00 C ATOM 649 CD PRO A 42 20.099 4.001 1.911 1.00 0.00 C ATOM 0 HA PRO A 42 18.441 2.656 -0.550 1.00 0.00 H new ATOM 0 HB2 PRO A 42 20.076 0.867 0.809 1.00 0.00 H new ATOM 0 HB3 PRO A 42 20.767 2.139 -0.179 1.00 0.00 H new ATOM 0 HG2 PRO A 42 20.370 2.065 2.806 1.00 0.00 H new ATOM 0 HG3 PRO A 42 21.756 2.630 1.895 1.00 0.00 H new ATOM 0 HD2 PRO A 42 19.923 4.362 2.924 1.00 0.00 H new ATOM 0 HD3 PRO A 42 20.775 4.710 1.433 1.00 0.00 H new ATOM 657 N CYS A 43 17.796 1.444 2.432 1.00 0.00 N ATOM 658 CA CYS A 43 16.847 0.610 3.158 1.00 0.00 C ATOM 659 C CYS A 43 15.419 0.877 2.691 1.00 0.00 C ATOM 660 O CYS A 43 14.853 1.935 2.964 1.00 0.00 O ATOM 661 CB CYS A 43 16.959 0.863 4.663 1.00 0.00 C ATOM 662 SG CYS A 43 16.248 2.451 5.204 1.00 0.00 S ATOM 0 H CYS A 43 18.543 1.832 3.009 1.00 0.00 H new ATOM 0 HA CYS A 43 17.089 -0.433 2.953 1.00 0.00 H new ATOM 0 HB2 CYS A 43 16.460 0.053 5.195 1.00 0.00 H new ATOM 0 HB3 CYS A 43 18.010 0.831 4.949 1.00 0.00 H new ATOM 0 HG CYS A 43 15.371 2.853 4.333 1.00 0.00 H new ATOM 667 N GLY A 44 14.842 -0.090 1.984 1.00 0.00 N ATOM 668 CA GLY A 44 13.486 0.061 1.490 1.00 0.00 C ATOM 669 C GLY A 44 12.451 -0.462 2.467 1.00 0.00 C ATOM 670 O GLY A 44 12.227 -1.669 2.559 1.00 0.00 O ATOM 0 H GLY A 44 15.289 -0.975 1.745 1.00 0.00 H new ATOM 0 HA2 GLY A 44 13.291 1.114 1.289 1.00 0.00 H new ATOM 0 HA3 GLY A 44 13.387 -0.468 0.542 1.00 0.00 H new ATOM 674 N HIS A 45 11.820 0.449 3.201 1.00 0.00 N ATOM 675 CA HIS A 45 10.804 0.073 4.178 1.00 0.00 C ATOM 676 C HIS A 45 9.499 0.819 3.919 1.00 0.00 C ATOM 677 O HIS A 45 9.357 1.988 4.283 1.00 0.00 O ATOM 678 CB HIS A 45 11.298 0.362 5.596 1.00 0.00 C ATOM 679 CG HIS A 45 12.463 -0.483 6.008 1.00 0.00 C ATOM 680 ND1 HIS A 45 12.542 -1.805 6.291 1.00 0.00 N flip ATOM 681 CD2 HIS A 45 13.737 0.019 6.174 1.00 0.00 C flip ATOM 682 CE1 HIS A 45 13.849 -2.074 6.618 1.00 0.00 C flip ATOM 683 NE2 HIS A 45 14.549 -0.957 6.539 1.00 0.00 N flip ATOM 0 H HIS A 45 11.994 1.452 3.138 1.00 0.00 H new ATOM 0 HA HIS A 45 10.617 -0.996 4.078 1.00 0.00 H new ATOM 0 HB2 HIS A 45 11.579 1.413 5.667 1.00 0.00 H new ATOM 0 HB3 HIS A 45 10.478 0.203 6.297 1.00 0.00 H new ATOM 0 HD1 HIS A 45 11.774 -2.476 6.266 1.00 0.00 H new ATOM 0 HD2 HIS A 45 14.026 1.049 6.028 1.00 0.00 H new ATOM 0 HE1 HIS A 45 14.240 -3.042 6.895 1.00 0.00 H new ATOM 691 N LEU A 46 8.549 0.138 3.289 1.00 0.00 N ATOM 692 CA LEU A 46 7.255 0.737 2.980 1.00 0.00 C ATOM 693 C LEU A 46 6.346 0.731 4.205 1.00 0.00 C ATOM 694 O LEU A 46 5.144 0.486 4.098 1.00 0.00 O ATOM 695 CB LEU A 46 6.584 -0.015 1.829 1.00 0.00 C ATOM 696 CG LEU A 46 6.747 -1.536 1.836 1.00 0.00 C ATOM 697 CD1 LEU A 46 8.087 -1.932 1.237 1.00 0.00 C ATOM 698 CD2 LEU A 46 6.612 -2.080 3.251 1.00 0.00 C ATOM 0 H LEU A 46 8.650 -0.829 2.982 1.00 0.00 H new ATOM 0 HA LEU A 46 7.423 1.771 2.680 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.519 0.216 1.842 1.00 0.00 H new ATOM 0 HB3 LEU A 46 6.982 0.369 0.890 1.00 0.00 H new ATOM 0 HG LEU A 46 5.956 -1.970 1.224 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.185 -3.017 1.250 1.00 0.00 H new ATOM 0 HD12 LEU A 46 8.146 -1.575 0.209 1.00 0.00 H new ATOM 0 HD13 LEU A 46 8.892 -1.488 1.822 1.00 0.00 H new ATOM 0 HD21 LEU A 46 6.731 -3.163 3.237 1.00 0.00 H new ATOM 0 HD22 LEU A 46 7.381 -1.639 3.885 1.00 0.00 H new ATOM 0 HD23 LEU A 46 5.628 -1.828 3.645 1.00 0.00 H new ATOM 710 N VAL A 47 6.928 1.004 5.369 1.00 0.00 N ATOM 711 CA VAL A 47 6.171 1.033 6.614 1.00 0.00 C ATOM 712 C VAL A 47 5.578 2.415 6.864 1.00 0.00 C ATOM 713 O VAL A 47 5.166 2.734 7.980 1.00 0.00 O ATOM 714 CB VAL A 47 7.050 0.638 7.815 1.00 0.00 C ATOM 715 CG1 VAL A 47 7.572 -0.781 7.652 1.00 0.00 C ATOM 716 CG2 VAL A 47 8.199 1.622 7.980 1.00 0.00 C ATOM 0 H VAL A 47 7.922 1.208 5.475 1.00 0.00 H new ATOM 0 HA VAL A 47 5.364 0.308 6.511 1.00 0.00 H new ATOM 0 HB VAL A 47 6.439 0.673 8.717 1.00 0.00 H new ATOM 0 HG11 VAL A 47 8.191 -1.042 8.510 1.00 0.00 H new ATOM 0 HG12 VAL A 47 6.732 -1.472 7.587 1.00 0.00 H new ATOM 0 HG13 VAL A 47 8.168 -0.847 6.742 1.00 0.00 H new ATOM 0 HG21 VAL A 47 8.810 1.328 8.833 1.00 0.00 H new ATOM 0 HG22 VAL A 47 8.811 1.621 7.078 1.00 0.00 H new ATOM 0 HG23 VAL A 47 7.800 2.623 8.147 1.00 0.00 H new ATOM 726 N THR A 48 5.537 3.234 5.818 1.00 0.00 N ATOM 727 CA THR A 48 4.995 4.583 5.923 1.00 0.00 C ATOM 728 C THR A 48 4.164 4.939 4.697 1.00 0.00 C ATOM 729 O THR A 48 4.278 4.301 3.650 1.00 0.00 O ATOM 730 CB THR A 48 6.116 5.627 6.091 1.00 0.00 C ATOM 731 OG1 THR A 48 7.044 5.527 5.005 1.00 0.00 O ATOM 732 CG2 THR A 48 6.847 5.429 7.410 1.00 0.00 C ATOM 0 H THR A 48 5.873 2.986 4.887 1.00 0.00 H new ATOM 0 HA THR A 48 4.358 4.599 6.807 1.00 0.00 H new ATOM 0 HB THR A 48 5.663 6.618 6.091 1.00 0.00 H new ATOM 0 HG1 THR A 48 7.959 5.535 5.355 1.00 0.00 H new ATOM 0 HG21 THR A 48 7.634 6.177 7.506 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.143 5.534 8.236 1.00 0.00 H new ATOM 0 HG23 THR A 48 7.289 4.433 7.435 1.00 0.00 H new ATOM 740 N CYS A 49 3.326 5.962 4.832 1.00 0.00 N ATOM 741 CA CYS A 49 2.475 6.404 3.734 1.00 0.00 C ATOM 742 C CYS A 49 2.952 7.744 3.181 1.00 0.00 C ATOM 743 O CYS A 49 3.683 8.478 3.846 1.00 0.00 O ATOM 744 CB CYS A 49 1.023 6.522 4.203 1.00 0.00 C ATOM 745 SG CYS A 49 0.751 7.807 5.465 1.00 0.00 S ATOM 0 H CYS A 49 3.218 6.500 5.692 1.00 0.00 H new ATOM 0 HA CYS A 49 2.535 5.661 2.939 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.390 6.735 3.341 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.703 5.560 4.604 1.00 0.00 H new ATOM 0 HG CYS A 49 1.212 7.396 6.609 1.00 0.00 H new ATOM 750 N LYS A 50 2.534 8.055 1.959 1.00 0.00 N ATOM 751 CA LYS A 50 2.916 9.306 1.315 1.00 0.00 C ATOM 752 C LYS A 50 2.871 10.465 2.306 1.00 0.00 C ATOM 753 O LYS A 50 3.753 11.323 2.311 1.00 0.00 O ATOM 754 CB LYS A 50 1.990 9.598 0.131 1.00 0.00 C ATOM 755 CG LYS A 50 2.484 9.020 -1.184 1.00 0.00 C ATOM 756 CD LYS A 50 3.401 9.989 -1.910 1.00 0.00 C ATOM 757 CE LYS A 50 3.467 9.685 -3.399 1.00 0.00 C ATOM 758 NZ LYS A 50 3.842 10.887 -4.194 1.00 0.00 N ATOM 0 H LYS A 50 1.930 7.458 1.394 1.00 0.00 H new ATOM 0 HA LYS A 50 3.938 9.201 0.952 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.000 9.195 0.346 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.879 10.677 0.025 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.015 8.087 -0.996 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.632 8.779 -1.819 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.046 11.009 -1.761 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.402 9.935 -1.482 1.00 0.00 H new ATOM 0 HE2 LYS A 50 4.193 8.892 -3.576 1.00 0.00 H new ATOM 0 HE3 LYS A 50 2.500 9.313 -3.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 3.876 10.639 -5.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 3.136 11.636 -4.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 4.776 11.227 -3.889 1.00 0.00 H new ATOM 772 N GLN A 51 1.840 10.481 3.144 1.00 0.00 N ATOM 773 CA GLN A 51 1.682 11.534 4.140 1.00 0.00 C ATOM 774 C GLN A 51 2.842 11.526 5.130 1.00 0.00 C ATOM 775 O GLN A 51 3.541 12.526 5.292 1.00 0.00 O ATOM 776 CB GLN A 51 0.358 11.365 4.887 1.00 0.00 C ATOM 777 CG GLN A 51 -0.859 11.365 3.976 1.00 0.00 C ATOM 778 CD GLN A 51 -0.798 12.453 2.922 1.00 0.00 C ATOM 779 OE1 GLN A 51 -0.201 13.509 3.136 1.00 0.00 O ATOM 780 NE2 GLN A 51 -1.417 12.201 1.774 1.00 0.00 N ATOM 0 H GLN A 51 1.102 9.777 3.153 1.00 0.00 H new ATOM 0 HA GLN A 51 1.678 12.492 3.620 1.00 0.00 H new ATOM 0 HB2 GLN A 51 0.383 10.430 5.446 1.00 0.00 H new ATOM 0 HB3 GLN A 51 0.256 12.169 5.615 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -0.942 10.395 3.487 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -1.758 11.497 4.577 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -1.900 11.313 1.639 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -1.410 12.896 1.027 1.00 0.00 H new ATOM 789 N CYS A 52 3.042 10.390 5.790 1.00 0.00 N ATOM 790 CA CYS A 52 4.117 10.250 6.765 1.00 0.00 C ATOM 791 C CYS A 52 5.477 10.217 6.074 1.00 0.00 C ATOM 792 O CYS A 52 6.323 11.080 6.305 1.00 0.00 O ATOM 793 CB CYS A 52 3.922 8.977 7.592 1.00 0.00 C ATOM 794 SG CYS A 52 2.332 8.903 8.478 1.00 0.00 S ATOM 0 H CYS A 52 2.473 9.552 5.667 1.00 0.00 H new ATOM 0 HA CYS A 52 4.087 11.114 7.428 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.999 8.113 6.932 1.00 0.00 H new ATOM 0 HB3 CYS A 52 4.733 8.899 8.316 1.00 0.00 H new ATOM 0 HG CYS A 52 1.881 7.684 8.458 1.00 0.00 H new ATOM 799 N ALA A 53 5.679 9.215 5.224 1.00 0.00 N ATOM 800 CA ALA A 53 6.934 9.070 4.498 1.00 0.00 C ATOM 801 C ALA A 53 7.515 10.431 4.130 1.00 0.00 C ATOM 802 O ALA A 53 8.713 10.666 4.283 1.00 0.00 O ATOM 803 CB ALA A 53 6.727 8.228 3.248 1.00 0.00 C ATOM 0 H ALA A 53 4.989 8.492 5.022 1.00 0.00 H new ATOM 0 HA ALA A 53 7.646 8.564 5.150 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.673 8.128 2.716 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.364 7.240 3.531 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.996 8.712 2.600 1.00 0.00 H new ATOM 809 N GLU A 54 6.658 11.324 3.643 1.00 0.00 N ATOM 810 CA GLU A 54 7.089 12.661 3.252 1.00 0.00 C ATOM 811 C GLU A 54 7.519 13.472 4.471 1.00 0.00 C ATOM 812 O GLU A 54 8.568 14.115 4.464 1.00 0.00 O ATOM 813 CB GLU A 54 5.964 13.388 2.513 1.00 0.00 C ATOM 814 CG GLU A 54 5.717 12.860 1.110 1.00 0.00 C ATOM 815 CD GLU A 54 6.836 13.211 0.149 1.00 0.00 C ATOM 816 OE1 GLU A 54 7.104 14.417 -0.035 1.00 0.00 O ATOM 817 OE2 GLU A 54 7.444 12.280 -0.420 1.00 0.00 O ATOM 0 H GLU A 54 5.663 11.146 3.510 1.00 0.00 H new ATOM 0 HA GLU A 54 7.945 12.558 2.585 1.00 0.00 H new ATOM 0 HB2 GLU A 54 5.045 13.301 3.092 1.00 0.00 H new ATOM 0 HB3 GLU A 54 6.205 14.449 2.455 1.00 0.00 H new ATOM 0 HG2 GLU A 54 5.603 11.777 1.148 1.00 0.00 H new ATOM 0 HG3 GLU A 54 4.779 13.266 0.733 1.00 0.00 H new ATOM 824 N ALA A 55 6.698 13.438 5.516 1.00 0.00 N ATOM 825 CA ALA A 55 6.993 14.168 6.743 1.00 0.00 C ATOM 826 C ALA A 55 8.318 13.715 7.346 1.00 0.00 C ATOM 827 O ALA A 55 9.164 14.537 7.700 1.00 0.00 O ATOM 828 CB ALA A 55 5.865 13.990 7.747 1.00 0.00 C ATOM 0 H ALA A 55 5.824 12.913 5.537 1.00 0.00 H new ATOM 0 HA ALA A 55 7.080 15.226 6.495 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.099 14.540 8.658 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.936 14.370 7.322 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.750 12.932 7.982 1.00 0.00 H new ATOM 834 N VAL A 56 8.492 12.402 7.463 1.00 0.00 N ATOM 835 CA VAL A 56 9.715 11.840 8.024 1.00 0.00 C ATOM 836 C VAL A 56 10.902 12.072 7.097 1.00 0.00 C ATOM 837 O VAL A 56 10.899 11.635 5.946 1.00 0.00 O ATOM 838 CB VAL A 56 9.569 10.329 8.285 1.00 0.00 C ATOM 839 CG1 VAL A 56 8.443 10.064 9.273 1.00 0.00 C ATOM 840 CG2 VAL A 56 9.330 9.584 6.980 1.00 0.00 C ATOM 0 H VAL A 56 7.802 11.708 7.177 1.00 0.00 H new ATOM 0 HA VAL A 56 9.893 12.350 8.971 1.00 0.00 H new ATOM 0 HB VAL A 56 10.498 9.962 8.722 1.00 0.00 H new ATOM 0 HG11 VAL A 56 8.355 8.991 9.445 1.00 0.00 H new ATOM 0 HG12 VAL A 56 8.660 10.566 10.216 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.506 10.445 8.867 1.00 0.00 H new ATOM 0 HG21 VAL A 56 9.229 8.518 7.183 1.00 0.00 H new ATOM 0 HG22 VAL A 56 8.417 9.952 6.513 1.00 0.00 H new ATOM 0 HG23 VAL A 56 10.173 9.747 6.308 1.00 0.00 H new ATOM 850 N ASP A 57 11.917 12.762 7.606 1.00 0.00 N ATOM 851 CA ASP A 57 13.113 13.052 6.824 1.00 0.00 C ATOM 852 C ASP A 57 13.969 11.800 6.656 1.00 0.00 C ATOM 853 O ASP A 57 14.584 11.591 5.610 1.00 0.00 O ATOM 854 CB ASP A 57 13.931 14.157 7.494 1.00 0.00 C ATOM 855 CG ASP A 57 13.272 15.518 7.376 1.00 0.00 C ATOM 856 OD1 ASP A 57 12.396 15.826 8.209 1.00 0.00 O ATOM 857 OD2 ASP A 57 13.632 16.273 6.448 1.00 0.00 O ATOM 0 H ASP A 57 11.935 13.131 8.557 1.00 0.00 H new ATOM 0 HA ASP A 57 12.798 13.391 5.837 1.00 0.00 H new ATOM 0 HB2 ASP A 57 14.070 13.914 8.547 1.00 0.00 H new ATOM 0 HB3 ASP A 57 14.922 14.196 7.042 1.00 0.00 H new ATOM 862 N LYS A 58 14.004 10.970 7.693 1.00 0.00 N ATOM 863 CA LYS A 58 14.783 9.738 7.661 1.00 0.00 C ATOM 864 C LYS A 58 13.961 8.561 8.177 1.00 0.00 C ATOM 865 O LYS A 58 13.050 8.735 8.987 1.00 0.00 O ATOM 866 CB LYS A 58 16.054 9.893 8.499 1.00 0.00 C ATOM 867 CG LYS A 58 15.796 9.925 9.996 1.00 0.00 C ATOM 868 CD LYS A 58 17.085 10.104 10.781 1.00 0.00 C ATOM 869 CE LYS A 58 17.492 11.567 10.857 1.00 0.00 C ATOM 870 NZ LYS A 58 16.682 12.317 11.857 1.00 0.00 N ATOM 0 H LYS A 58 13.502 11.128 8.566 1.00 0.00 H new ATOM 0 HA LYS A 58 15.060 9.539 6.626 1.00 0.00 H new ATOM 0 HB2 LYS A 58 16.731 9.069 8.273 1.00 0.00 H new ATOM 0 HB3 LYS A 58 16.562 10.812 8.207 1.00 0.00 H new ATOM 0 HG2 LYS A 58 15.110 10.739 10.230 1.00 0.00 H new ATOM 0 HG3 LYS A 58 15.308 8.999 10.302 1.00 0.00 H new ATOM 0 HD2 LYS A 58 16.957 9.708 11.788 1.00 0.00 H new ATOM 0 HD3 LYS A 58 17.882 9.527 10.311 1.00 0.00 H new ATOM 0 HE2 LYS A 58 18.548 11.637 11.119 1.00 0.00 H new ATOM 0 HE3 LYS A 58 17.375 12.028 9.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 17.045 13.288 11.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 15.689 12.344 11.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 16.746 11.843 12.781 1.00 0.00 H new ATOM 884 N CYS A 59 14.291 7.363 7.705 1.00 0.00 N ATOM 885 CA CYS A 59 13.585 6.157 8.119 1.00 0.00 C ATOM 886 C CYS A 59 13.315 6.173 9.621 1.00 0.00 C ATOM 887 O CYS A 59 14.232 6.153 10.442 1.00 0.00 O ATOM 888 CB CYS A 59 14.395 4.914 7.749 1.00 0.00 C ATOM 889 SG CYS A 59 13.448 3.360 7.820 1.00 0.00 S ATOM 0 H CYS A 59 15.043 7.202 7.035 1.00 0.00 H new ATOM 0 HA CYS A 59 12.629 6.128 7.596 1.00 0.00 H new ATOM 0 HB2 CYS A 59 14.792 5.039 6.742 1.00 0.00 H new ATOM 0 HB3 CYS A 59 15.250 4.837 8.421 1.00 0.00 H new ATOM 0 HG CYS A 59 14.242 2.382 8.142 1.00 0.00 H new ATOM 894 N PRO A 60 12.026 6.210 9.991 1.00 0.00 N ATOM 895 CA PRO A 60 11.605 6.229 11.395 1.00 0.00 C ATOM 896 C PRO A 60 11.870 4.901 12.097 1.00 0.00 C ATOM 897 O PRO A 60 11.422 4.684 13.222 1.00 0.00 O ATOM 898 CB PRO A 60 10.101 6.498 11.310 1.00 0.00 C ATOM 899 CG PRO A 60 9.700 5.995 9.966 1.00 0.00 C ATOM 900 CD PRO A 60 10.880 6.236 9.066 1.00 0.00 C ATOM 0 HA PRO A 60 12.153 6.972 11.975 1.00 0.00 H new ATOM 0 HB2 PRO A 60 9.561 5.981 12.103 1.00 0.00 H new ATOM 0 HB3 PRO A 60 9.883 7.561 11.416 1.00 0.00 H new ATOM 0 HG2 PRO A 60 9.449 4.935 10.005 1.00 0.00 H new ATOM 0 HG3 PRO A 60 8.817 6.519 9.601 1.00 0.00 H new ATOM 0 HD2 PRO A 60 10.965 5.466 8.300 1.00 0.00 H new ATOM 0 HD3 PRO A 60 10.802 7.193 8.549 1.00 0.00 H new ATOM 908 N MET A 61 12.600 4.017 11.425 1.00 0.00 N ATOM 909 CA MET A 61 12.926 2.711 11.987 1.00 0.00 C ATOM 910 C MET A 61 14.428 2.453 11.928 1.00 0.00 C ATOM 911 O MET A 61 15.011 1.901 12.862 1.00 0.00 O ATOM 912 CB MET A 61 12.177 1.609 11.236 1.00 0.00 C ATOM 913 CG MET A 61 10.664 1.737 11.318 1.00 0.00 C ATOM 914 SD MET A 61 9.997 1.116 12.874 1.00 0.00 S ATOM 915 CE MET A 61 8.256 0.995 12.471 1.00 0.00 C ATOM 0 H MET A 61 12.977 4.181 10.491 1.00 0.00 H new ATOM 0 HA MET A 61 12.616 2.705 13.032 1.00 0.00 H new ATOM 0 HB2 MET A 61 12.478 1.625 10.189 1.00 0.00 H new ATOM 0 HB3 MET A 61 12.474 0.640 11.638 1.00 0.00 H new ATOM 0 HG2 MET A 61 10.385 2.784 11.200 1.00 0.00 H new ATOM 0 HG3 MET A 61 10.212 1.191 10.490 1.00 0.00 H new ATOM 0 HE1 MET A 61 7.700 0.675 13.352 1.00 0.00 H new ATOM 0 HE2 MET A 61 7.890 1.968 12.145 1.00 0.00 H new ATOM 0 HE3 MET A 61 8.117 0.268 11.670 1.00 0.00 H new ATOM 925 N CYS A 62 15.050 2.855 10.824 1.00 0.00 N ATOM 926 CA CYS A 62 16.484 2.667 10.642 1.00 0.00 C ATOM 927 C CYS A 62 17.233 3.984 10.822 1.00 0.00 C ATOM 928 O CYS A 62 18.461 4.007 10.899 1.00 0.00 O ATOM 929 CB CYS A 62 16.772 2.089 9.255 1.00 0.00 C ATOM 930 SG CYS A 62 15.653 0.737 8.766 1.00 0.00 S ATOM 0 H CYS A 62 14.583 3.313 10.042 1.00 0.00 H new ATOM 0 HA CYS A 62 16.832 1.965 11.400 1.00 0.00 H new ATOM 0 HB2 CYS A 62 16.702 2.889 8.518 1.00 0.00 H new ATOM 0 HB3 CYS A 62 17.799 1.723 9.232 1.00 0.00 H new ATOM 0 HG CYS A 62 15.893 0.400 7.534 1.00 0.00 H new ATOM 935 N TYR A 63 16.484 5.079 10.888 1.00 0.00 N ATOM 936 CA TYR A 63 17.076 6.401 11.057 1.00 0.00 C ATOM 937 C TYR A 63 18.042 6.714 9.918 1.00 0.00 C ATOM 938 O TYR A 63 19.043 7.407 10.109 1.00 0.00 O ATOM 939 CB TYR A 63 17.805 6.489 12.398 1.00 0.00 C ATOM 940 CG TYR A 63 16.888 6.763 13.569 1.00 0.00 C ATOM 941 CD1 TYR A 63 15.740 6.005 13.770 1.00 0.00 C ATOM 942 CD2 TYR A 63 17.169 7.778 14.475 1.00 0.00 C ATOM 943 CE1 TYR A 63 14.899 6.252 14.838 1.00 0.00 C ATOM 944 CE2 TYR A 63 16.335 8.031 15.547 1.00 0.00 C ATOM 945 CZ TYR A 63 15.201 7.265 15.723 1.00 0.00 C ATOM 946 OH TYR A 63 14.366 7.513 16.789 1.00 0.00 O ATOM 0 H TYR A 63 15.466 5.077 10.827 1.00 0.00 H new ATOM 0 HA TYR A 63 16.272 7.137 11.040 1.00 0.00 H new ATOM 0 HB2 TYR A 63 18.337 5.554 12.575 1.00 0.00 H new ATOM 0 HB3 TYR A 63 18.556 7.277 12.343 1.00 0.00 H new ATOM 0 HD1 TYR A 63 15.502 5.210 13.080 1.00 0.00 H new ATOM 0 HD2 TYR A 63 18.055 8.380 14.339 1.00 0.00 H new ATOM 0 HE1 TYR A 63 14.010 5.655 14.979 1.00 0.00 H new ATOM 0 HE2 TYR A 63 16.569 8.823 16.243 1.00 0.00 H new ATOM 0 HH TYR A 63 14.722 8.258 17.317 1.00 0.00 H new ATOM 956 N THR A 64 17.736 6.199 8.732 1.00 0.00 N ATOM 957 CA THR A 64 18.576 6.422 7.562 1.00 0.00 C ATOM 958 C THR A 64 18.017 7.539 6.688 1.00 0.00 C ATOM 959 O THR A 64 16.979 7.377 6.045 1.00 0.00 O ATOM 960 CB THR A 64 18.710 5.142 6.715 1.00 0.00 C ATOM 961 OG1 THR A 64 19.430 4.144 7.447 1.00 0.00 O ATOM 962 CG2 THR A 64 19.427 5.433 5.405 1.00 0.00 C ATOM 0 H THR A 64 16.912 5.624 8.556 1.00 0.00 H new ATOM 0 HA THR A 64 19.560 6.711 7.930 1.00 0.00 H new ATOM 0 HB THR A 64 17.709 4.775 6.489 1.00 0.00 H new ATOM 0 HG1 THR A 64 19.510 3.333 6.903 1.00 0.00 H new ATOM 0 HG21 THR A 64 19.510 4.515 4.824 1.00 0.00 H new ATOM 0 HG22 THR A 64 18.862 6.172 4.837 1.00 0.00 H new ATOM 0 HG23 THR A 64 20.424 5.821 5.614 1.00 0.00 H new ATOM 970 N VAL A 65 18.710 8.673 6.670 1.00 0.00 N ATOM 971 CA VAL A 65 18.284 9.817 5.873 1.00 0.00 C ATOM 972 C VAL A 65 17.674 9.368 4.549 1.00 0.00 C ATOM 973 O VAL A 65 18.347 8.753 3.722 1.00 0.00 O ATOM 974 CB VAL A 65 19.458 10.771 5.587 1.00 0.00 C ATOM 975 CG1 VAL A 65 19.003 11.934 4.719 1.00 0.00 C ATOM 976 CG2 VAL A 65 20.065 11.273 6.889 1.00 0.00 C ATOM 0 H VAL A 65 19.569 8.824 7.199 1.00 0.00 H new ATOM 0 HA VAL A 65 17.530 10.346 6.457 1.00 0.00 H new ATOM 0 HB VAL A 65 20.225 10.221 5.042 1.00 0.00 H new ATOM 0 HG11 VAL A 65 19.847 12.597 4.528 1.00 0.00 H new ATOM 0 HG12 VAL A 65 18.619 11.553 3.773 1.00 0.00 H new ATOM 0 HG13 VAL A 65 18.217 12.486 5.234 1.00 0.00 H new ATOM 0 HG21 VAL A 65 20.893 11.946 6.668 1.00 0.00 H new ATOM 0 HG22 VAL A 65 19.307 11.807 7.462 1.00 0.00 H new ATOM 0 HG23 VAL A 65 20.430 10.426 7.470 1.00 0.00 H new ATOM 986 N ILE A 66 16.397 9.681 4.357 1.00 0.00 N ATOM 987 CA ILE A 66 15.697 9.311 3.133 1.00 0.00 C ATOM 988 C ILE A 66 16.063 10.247 1.986 1.00 0.00 C ATOM 989 O ILE A 66 15.345 11.206 1.698 1.00 0.00 O ATOM 990 CB ILE A 66 14.170 9.331 3.329 1.00 0.00 C ATOM 991 CG1 ILE A 66 13.767 8.383 4.460 1.00 0.00 C ATOM 992 CG2 ILE A 66 13.464 8.952 2.036 1.00 0.00 C ATOM 993 CD1 ILE A 66 12.549 8.844 5.231 1.00 0.00 C ATOM 0 H ILE A 66 15.826 10.189 5.033 1.00 0.00 H new ATOM 0 HA ILE A 66 16.010 8.297 2.886 1.00 0.00 H new ATOM 0 HB ILE A 66 13.867 10.342 3.602 1.00 0.00 H new ATOM 0 HG12 ILE A 66 13.570 7.396 4.043 1.00 0.00 H new ATOM 0 HG13 ILE A 66 14.604 8.277 5.150 1.00 0.00 H new ATOM 0 HG21 ILE A 66 12.385 8.971 2.191 1.00 0.00 H new ATOM 0 HG22 ILE A 66 13.730 9.663 1.254 1.00 0.00 H new ATOM 0 HG23 ILE A 66 13.770 7.950 1.735 1.00 0.00 H new ATOM 0 HD11 ILE A 66 12.322 8.124 6.017 1.00 0.00 H new ATOM 0 HD12 ILE A 66 12.749 9.818 5.678 1.00 0.00 H new ATOM 0 HD13 ILE A 66 11.698 8.923 4.554 1.00 0.00 H new ATOM 1005 N THR A 67 17.185 9.963 1.332 1.00 0.00 N ATOM 1006 CA THR A 67 17.647 10.779 0.216 1.00 0.00 C ATOM 1007 C THR A 67 16.783 10.559 -1.020 1.00 0.00 C ATOM 1008 O THR A 67 16.597 11.468 -1.829 1.00 0.00 O ATOM 1009 CB THR A 67 19.115 10.470 -0.136 1.00 0.00 C ATOM 1010 OG1 THR A 67 19.522 11.250 -1.265 1.00 0.00 O ATOM 1011 CG2 THR A 67 19.297 8.991 -0.443 1.00 0.00 C ATOM 0 H THR A 67 17.791 9.174 1.556 1.00 0.00 H new ATOM 0 HA THR A 67 17.568 11.820 0.531 1.00 0.00 H new ATOM 0 HB THR A 67 19.734 10.726 0.724 1.00 0.00 H new ATOM 0 HG1 THR A 67 20.456 11.049 -1.482 1.00 0.00 H new ATOM 0 HG21 THR A 67 20.341 8.796 -0.689 1.00 0.00 H new ATOM 0 HG22 THR A 67 19.013 8.401 0.428 1.00 0.00 H new ATOM 0 HG23 THR A 67 18.667 8.715 -1.289 1.00 0.00 H new ATOM 1019 N PHE A 68 16.255 9.348 -1.160 1.00 0.00 N ATOM 1020 CA PHE A 68 15.409 9.009 -2.298 1.00 0.00 C ATOM 1021 C PHE A 68 14.066 8.456 -1.832 1.00 0.00 C ATOM 1022 O PHE A 68 14.004 7.629 -0.922 1.00 0.00 O ATOM 1023 CB PHE A 68 16.111 7.988 -3.196 1.00 0.00 C ATOM 1024 CG PHE A 68 15.546 7.924 -4.586 1.00 0.00 C ATOM 1025 CD1 PHE A 68 15.903 8.866 -5.538 1.00 0.00 C ATOM 1026 CD2 PHE A 68 14.658 6.921 -4.942 1.00 0.00 C ATOM 1027 CE1 PHE A 68 15.384 8.809 -6.817 1.00 0.00 C ATOM 1028 CE2 PHE A 68 14.136 6.860 -6.220 1.00 0.00 C ATOM 1029 CZ PHE A 68 14.501 7.804 -7.159 1.00 0.00 C ATOM 0 H PHE A 68 16.398 8.584 -0.499 1.00 0.00 H new ATOM 0 HA PHE A 68 15.228 9.920 -2.868 1.00 0.00 H new ATOM 0 HB2 PHE A 68 17.171 8.235 -3.254 1.00 0.00 H new ATOM 0 HB3 PHE A 68 16.039 7.002 -2.737 1.00 0.00 H new ATOM 0 HD1 PHE A 68 16.595 9.653 -5.277 1.00 0.00 H new ATOM 0 HD2 PHE A 68 14.371 6.179 -4.212 1.00 0.00 H new ATOM 0 HE1 PHE A 68 15.669 9.550 -7.549 1.00 0.00 H new ATOM 0 HE2 PHE A 68 13.443 6.075 -6.484 1.00 0.00 H new ATOM 0 HZ PHE A 68 14.097 7.756 -8.159 1.00 0.00 H new ATOM 1039 N LYS A 69 12.991 8.918 -2.462 1.00 0.00 N ATOM 1040 CA LYS A 69 11.648 8.470 -2.115 1.00 0.00 C ATOM 1041 C LYS A 69 11.003 7.728 -3.281 1.00 0.00 C ATOM 1042 O LYS A 69 10.274 8.319 -4.077 1.00 0.00 O ATOM 1043 CB LYS A 69 10.778 9.664 -1.713 1.00 0.00 C ATOM 1044 CG LYS A 69 10.867 10.011 -0.237 1.00 0.00 C ATOM 1045 CD LYS A 69 10.667 11.499 -0.002 1.00 0.00 C ATOM 1046 CE LYS A 69 10.761 11.847 1.476 1.00 0.00 C ATOM 1047 NZ LYS A 69 10.431 13.277 1.731 1.00 0.00 N ATOM 0 H LYS A 69 13.024 9.603 -3.217 1.00 0.00 H new ATOM 0 HA LYS A 69 11.728 7.785 -1.271 1.00 0.00 H new ATOM 0 HB2 LYS A 69 11.074 10.533 -2.301 1.00 0.00 H new ATOM 0 HB3 LYS A 69 9.740 9.448 -1.965 1.00 0.00 H new ATOM 0 HG2 LYS A 69 10.114 9.450 0.316 1.00 0.00 H new ATOM 0 HG3 LYS A 69 11.839 9.708 0.151 1.00 0.00 H new ATOM 0 HD2 LYS A 69 11.418 12.060 -0.558 1.00 0.00 H new ATOM 0 HD3 LYS A 69 9.693 11.802 -0.387 1.00 0.00 H new ATOM 0 HE2 LYS A 69 10.081 11.211 2.043 1.00 0.00 H new ATOM 0 HE3 LYS A 69 11.768 11.637 1.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 10.457 13.462 2.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 11.126 13.884 1.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 9.480 13.484 1.366 1.00 0.00 H new ATOM 1061 N GLN A 70 11.276 6.430 -3.374 1.00 0.00 N ATOM 1062 CA GLN A 70 10.721 5.608 -4.442 1.00 0.00 C ATOM 1063 C GLN A 70 9.223 5.400 -4.247 1.00 0.00 C ATOM 1064 O GLN A 70 8.774 5.012 -3.168 1.00 0.00 O ATOM 1065 CB GLN A 70 11.433 4.255 -4.496 1.00 0.00 C ATOM 1066 CG GLN A 70 11.473 3.643 -5.887 1.00 0.00 C ATOM 1067 CD GLN A 70 10.111 3.169 -6.355 1.00 0.00 C ATOM 1068 OE1 GLN A 70 9.521 2.262 -5.767 1.00 0.00 O ATOM 1069 NE2 GLN A 70 9.603 3.782 -7.418 1.00 0.00 N ATOM 0 H GLN A 70 11.878 5.926 -2.723 1.00 0.00 H new ATOM 0 HA GLN A 70 10.877 6.130 -5.386 1.00 0.00 H new ATOM 0 HB2 GLN A 70 12.453 4.376 -4.132 1.00 0.00 H new ATOM 0 HB3 GLN A 70 10.933 3.563 -3.818 1.00 0.00 H new ATOM 0 HG2 GLN A 70 11.860 4.378 -6.592 1.00 0.00 H new ATOM 0 HG3 GLN A 70 12.167 2.802 -5.890 1.00 0.00 H new ATOM 0 HE21 GLN A 70 10.126 4.529 -7.875 1.00 0.00 H new ATOM 0 HE22 GLN A 70 8.689 3.506 -7.778 1.00 0.00 H new ATOM 1078 N LYS A 71 8.453 5.661 -5.298 1.00 0.00 N ATOM 1079 CA LYS A 71 7.004 5.501 -5.244 1.00 0.00 C ATOM 1080 C LYS A 71 6.588 4.129 -5.764 1.00 0.00 C ATOM 1081 O LYS A 71 6.791 3.812 -6.937 1.00 0.00 O ATOM 1082 CB LYS A 71 6.319 6.598 -6.062 1.00 0.00 C ATOM 1083 CG LYS A 71 4.862 6.815 -5.690 1.00 0.00 C ATOM 1084 CD LYS A 71 4.117 7.576 -6.773 1.00 0.00 C ATOM 1085 CE LYS A 71 3.840 6.696 -7.982 1.00 0.00 C ATOM 1086 NZ LYS A 71 4.983 6.688 -8.937 1.00 0.00 N ATOM 0 H LYS A 71 8.808 5.984 -6.198 1.00 0.00 H new ATOM 0 HA LYS A 71 6.693 5.584 -4.203 1.00 0.00 H new ATOM 0 HB2 LYS A 71 6.863 7.533 -5.927 1.00 0.00 H new ATOM 0 HB3 LYS A 71 6.381 6.343 -7.120 1.00 0.00 H new ATOM 0 HG2 LYS A 71 4.380 5.851 -5.525 1.00 0.00 H new ATOM 0 HG3 LYS A 71 4.803 7.366 -4.751 1.00 0.00 H new ATOM 0 HD2 LYS A 71 3.176 7.953 -6.373 1.00 0.00 H new ATOM 0 HD3 LYS A 71 4.703 8.443 -7.079 1.00 0.00 H new ATOM 0 HE2 LYS A 71 3.637 5.678 -7.651 1.00 0.00 H new ATOM 0 HE3 LYS A 71 2.944 7.050 -8.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 4.630 6.849 -9.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 5.653 7.442 -8.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 5.465 5.767 -8.894 1.00 0.00 H new ATOM 1100 N ILE A 72 6.004 3.321 -4.886 1.00 0.00 N ATOM 1101 CA ILE A 72 5.557 1.985 -5.259 1.00 0.00 C ATOM 1102 C ILE A 72 4.039 1.933 -5.405 1.00 0.00 C ATOM 1103 O ILE A 72 3.342 2.900 -5.097 1.00 0.00 O ATOM 1104 CB ILE A 72 5.997 0.934 -4.222 1.00 0.00 C ATOM 1105 CG1 ILE A 72 5.233 1.129 -2.911 1.00 0.00 C ATOM 1106 CG2 ILE A 72 7.497 1.021 -3.986 1.00 0.00 C ATOM 1107 CD1 ILE A 72 3.983 0.283 -2.808 1.00 0.00 C ATOM 0 H ILE A 72 5.829 3.568 -3.912 1.00 0.00 H new ATOM 0 HA ILE A 72 6.020 1.754 -6.218 1.00 0.00 H new ATOM 0 HB ILE A 72 5.767 -0.058 -4.610 1.00 0.00 H new ATOM 0 HG12 ILE A 72 5.893 0.891 -2.077 1.00 0.00 H new ATOM 0 HG13 ILE A 72 4.960 2.180 -2.812 1.00 0.00 H new ATOM 0 HG21 ILE A 72 7.794 0.273 -3.251 1.00 0.00 H new ATOM 0 HG22 ILE A 72 8.024 0.839 -4.923 1.00 0.00 H new ATOM 0 HG23 ILE A 72 7.750 2.014 -3.615 1.00 0.00 H new ATOM 0 HD11 ILE A 72 3.493 0.473 -1.853 1.00 0.00 H new ATOM 0 HD12 ILE A 72 3.304 0.537 -3.622 1.00 0.00 H new ATOM 0 HD13 ILE A 72 4.251 -0.771 -2.875 1.00 0.00 H new