USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 352 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 45 CYS SG : rot 5:sc= 2.05 USER MOD Set 1.2: A 48 CYS SG : rot -14:sc= -0.763 USER MOD Set 1.3: A 69 CYS SG : rot -28:sc= 0.686 USER MOD Set 1.4: A 72 CYS SG : rot -145:sc= -5.69 USER MOD Set 2.1: A 28 CYS SG : rot 36:sc= 0.725 USER MOD Set 2.2: A 31 CYS SG : rot -55:sc= 0.322 USER MOD Set 2.3: A 53 HIS : no HE2:sc= -1.41 K(o=-3.3,f=-4.1) USER MOD Set 2.4: A 56 CYS SG : rot -171:sc= -2.89 USER MOD Set 3.1: A 6 THR OG1 : rot 30:sc= 0.0406 USER MOD Set 3.2: A 40 ASN : amide:sc= -0.0632 X(o=-0.023,f=0.0033) USER MOD Set 4.1: A 5 GLN : amide:sc= 1.16 K(o=2.2,f=0.86) USER MOD Set 4.2: A 39 SER OG : rot -120:sc= 0.993 USER MOD Single : A 1 ALA N :NH3+ -133:sc= 1.2 (180deg=0.618) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.221 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= -0.159 K(o=-0.16,f=-1.7!) USER MOD Single : A 54 GLN :FLIP amide:sc= -0.158 F(o=-1.1,f=-0.16) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 71 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.403 -2.641 9.150 1.00 0.00 N ATOM 2 CA ALA A 1 -1.554 -2.504 7.935 1.00 0.00 C ATOM 3 C ALA A 1 -1.532 -1.060 7.434 1.00 0.00 C ATOM 4 O ALA A 1 -2.575 -0.409 7.336 1.00 0.00 O ATOM 5 CB ALA A 1 -2.046 -3.431 6.831 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.893 -3.192 9.870 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.623 -1.697 9.528 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.287 -3.130 8.902 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.537 -2.786 8.208 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.413 -3.317 5.951 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.003 -4.464 7.177 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.074 -3.177 6.574 1.00 0.00 H new ATOM 13 N ARG A 2 -0.334 -0.566 7.115 1.00 0.00 N ATOM 14 CA ARG A 2 -0.172 0.800 6.626 1.00 0.00 C ATOM 15 C ARG A 2 -0.758 0.950 5.223 1.00 0.00 C ATOM 16 O ARG A 2 -0.349 0.252 4.291 1.00 0.00 O ATOM 17 CB ARG A 2 1.306 1.202 6.622 1.00 0.00 C ATOM 18 CG ARG A 2 1.768 1.857 7.919 1.00 0.00 C ATOM 19 CD ARG A 2 3.283 1.997 7.967 1.00 0.00 C ATOM 20 NE ARG A 2 3.959 0.752 7.600 1.00 0.00 N ATOM 21 CZ ARG A 2 5.176 0.693 7.054 1.00 0.00 C ATOM 22 NH1 ARG A 2 5.895 1.799 6.881 1.00 0.00 N ATOM 23 NH2 ARG A 2 5.677 -0.483 6.692 1.00 0.00 N ATOM 0 H ARG A 2 0.536 -1.093 7.187 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.714 1.462 7.301 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.914 0.316 6.437 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.484 1.889 5.795 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.308 2.840 8.015 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.430 1.263 8.768 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.595 2.793 7.291 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.588 2.294 8.970 1.00 0.00 H new ATOM 0 HE ARG A 2 3.470 -0.126 7.772 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.517 2.703 7.166 1.00 0.00 H new ATOM 0 HH12 ARG A 2 6.824 1.743 6.463 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.132 -1.334 6.832 1.00 0.00 H new ATOM 0 HH22 ARG A 2 6.606 -0.535 6.274 1.00 0.00 H new ATOM 37 N THR A 3 -1.718 1.865 5.080 1.00 0.00 N ATOM 38 CA THR A 3 -2.365 2.111 3.795 1.00 0.00 C ATOM 39 C THR A 3 -2.282 3.589 3.415 1.00 0.00 C ATOM 40 O THR A 3 -2.582 4.466 4.227 1.00 0.00 O ATOM 41 CB THR A 3 -3.833 1.661 3.838 1.00 0.00 C ATOM 42 OG1 THR A 3 -3.986 0.490 4.628 1.00 0.00 O ATOM 43 CG2 THR A 3 -4.410 1.372 2.467 1.00 0.00 C ATOM 0 H THR A 3 -2.064 2.448 5.842 1.00 0.00 H new ATOM 0 HA THR A 3 -1.839 1.530 3.037 1.00 0.00 H new ATOM 0 HB THR A 3 -4.375 2.499 4.275 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.929 0.225 4.641 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.449 1.059 2.568 1.00 0.00 H new ATOM 0 HG22 THR A 3 -4.360 2.272 1.854 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.836 0.577 1.991 1.00 0.00 H new ATOM 51 N LYS A 4 -1.880 3.853 2.170 1.00 0.00 N ATOM 52 CA LYS A 4 -1.762 5.220 1.667 1.00 0.00 C ATOM 53 C LYS A 4 -2.867 5.506 0.653 1.00 0.00 C ATOM 54 O LYS A 4 -2.979 4.817 -0.364 1.00 0.00 O ATOM 55 CB LYS A 4 -0.385 5.437 1.027 1.00 0.00 C ATOM 56 CG LYS A 4 0.379 6.623 1.600 1.00 0.00 C ATOM 57 CD LYS A 4 0.094 7.902 0.825 1.00 0.00 C ATOM 58 CE LYS A 4 0.444 9.140 1.640 1.00 0.00 C ATOM 59 NZ LYS A 4 1.815 9.642 1.339 1.00 0.00 N ATOM 0 H LYS A 4 -1.630 3.134 1.491 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.868 5.909 2.505 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.212 4.535 1.158 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.512 5.583 -0.046 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.105 6.762 2.646 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.448 6.413 1.576 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.667 7.902 -0.102 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.960 7.934 0.548 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.282 9.926 1.434 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.369 8.907 2.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.010 10.485 1.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.512 8.902 1.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.881 9.890 0.331 1.00 0.00 H new ATOM 73 N GLN A 5 -3.684 6.519 0.938 1.00 0.00 N ATOM 74 CA GLN A 5 -4.788 6.887 0.056 1.00 0.00 C ATOM 75 C GLN A 5 -4.506 8.206 -0.662 1.00 0.00 C ATOM 76 O GLN A 5 -4.052 9.174 -0.049 1.00 0.00 O ATOM 77 CB GLN A 5 -6.090 6.990 0.859 1.00 0.00 C ATOM 78 CG GLN A 5 -7.335 7.171 0.000 1.00 0.00 C ATOM 79 CD GLN A 5 -8.316 8.170 0.592 1.00 0.00 C ATOM 80 OE1 GLN A 5 -8.420 8.309 1.811 1.00 0.00 O ATOM 81 NE2 GLN A 5 -9.047 8.870 -0.271 1.00 0.00 N ATOM 0 H GLN A 5 -3.601 7.099 1.773 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.893 6.108 -0.699 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.205 6.089 1.462 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.013 7.829 1.550 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.040 7.504 -0.995 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.831 6.208 -0.120 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.930 8.725 -1.274 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -9.724 9.552 0.070 1.00 0.00 H new ATOM 90 N THR A 6 -4.771 8.228 -1.969 1.00 0.00 N ATOM 91 CA THR A 6 -4.544 9.417 -2.784 1.00 0.00 C ATOM 92 C THR A 6 -5.723 9.674 -3.724 1.00 0.00 C ATOM 93 O THR A 6 -6.186 8.765 -4.414 1.00 0.00 O ATOM 94 CB THR A 6 -3.252 9.260 -3.595 1.00 0.00 C ATOM 95 OG1 THR A 6 -3.275 8.060 -4.353 1.00 0.00 O ATOM 96 CG2 THR A 6 -2.005 9.234 -2.736 1.00 0.00 C ATOM 0 H THR A 6 -5.144 7.431 -2.485 1.00 0.00 H new ATOM 0 HA THR A 6 -4.448 10.273 -2.116 1.00 0.00 H new ATOM 0 HB THR A 6 -3.211 10.136 -4.243 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.200 7.841 -4.591 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.127 9.121 -3.372 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.929 10.166 -2.176 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.060 8.396 -2.041 1.00 0.00 H new ATOM 355 N ALA A 26 4.291 4.856 -1.960 1.00 0.00 N ATOM 356 CA ALA A 26 4.743 3.530 -2.375 1.00 0.00 C ATOM 357 C ALA A 26 4.445 3.280 -3.854 1.00 0.00 C ATOM 358 O ALA A 26 3.723 4.053 -4.488 1.00 0.00 O ATOM 359 CB ALA A 26 4.086 2.462 -1.512 1.00 0.00 C ATOM 0 HA ALA A 26 5.824 3.481 -2.241 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.429 1.477 -1.828 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.355 2.622 -0.468 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.003 2.522 -1.621 1.00 0.00 H new ATOM 365 N VAL A 27 5.006 2.198 -4.400 1.00 0.00 N ATOM 366 CA VAL A 27 4.802 1.854 -5.808 1.00 0.00 C ATOM 367 C VAL A 27 4.189 0.462 -5.963 1.00 0.00 C ATOM 368 O VAL A 27 4.827 -0.547 -5.662 1.00 0.00 O ATOM 369 CB VAL A 27 6.122 1.933 -6.609 1.00 0.00 C ATOM 370 CG1 VAL A 27 6.517 3.387 -6.838 1.00 0.00 C ATOM 371 CG2 VAL A 27 7.240 1.177 -5.899 1.00 0.00 C ATOM 0 H VAL A 27 5.603 1.547 -3.890 1.00 0.00 H new ATOM 0 HA VAL A 27 4.105 2.589 -6.211 1.00 0.00 H new ATOM 0 HB VAL A 27 5.961 1.460 -7.578 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.448 3.426 -7.403 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.731 3.894 -7.398 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.655 3.882 -5.877 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.157 1.249 -6.484 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.404 1.612 -4.913 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.960 0.129 -5.792 1.00 0.00 H new ATOM 381 N CYS A 28 2.939 0.421 -6.427 1.00 0.00 N ATOM 382 CA CYS A 28 2.226 -0.837 -6.617 1.00 0.00 C ATOM 383 C CYS A 28 2.908 -1.727 -7.658 1.00 0.00 C ATOM 384 O CYS A 28 3.551 -1.237 -8.588 1.00 0.00 O ATOM 385 CB CYS A 28 0.780 -0.567 -7.025 1.00 0.00 C ATOM 386 SG CYS A 28 -0.168 -2.067 -7.421 1.00 0.00 S ATOM 0 H CYS A 28 2.400 1.250 -6.678 1.00 0.00 H new ATOM 0 HA CYS A 28 2.241 -1.370 -5.666 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.278 -0.035 -6.217 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.775 0.093 -7.892 1.00 0.00 H new ATOM 0 HG CYS A 28 0.201 -3.034 -6.634 1.00 0.00 H new ATOM 391 N SER A 29 2.757 -3.042 -7.485 1.00 0.00 N ATOM 392 CA SER A 29 3.352 -4.022 -8.394 1.00 0.00 C ATOM 393 C SER A 29 2.312 -4.603 -9.357 1.00 0.00 C ATOM 394 O SER A 29 2.640 -4.942 -10.495 1.00 0.00 O ATOM 395 CB SER A 29 4.003 -5.153 -7.592 1.00 0.00 C ATOM 396 OG SER A 29 4.745 -6.023 -8.433 1.00 0.00 O ATOM 0 H SER A 29 2.224 -3.454 -6.719 1.00 0.00 H new ATOM 0 HA SER A 29 4.110 -3.508 -8.986 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.660 -4.731 -6.832 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.233 -5.720 -7.068 1.00 0.00 H new ATOM 0 HG SER A 29 5.150 -6.733 -7.893 1.00 0.00 H new ATOM 402 N ILE A 30 1.058 -4.720 -8.901 1.00 0.00 N ATOM 403 CA ILE A 30 -0.011 -5.264 -9.738 1.00 0.00 C ATOM 404 C ILE A 30 -0.358 -4.313 -10.887 1.00 0.00 C ATOM 405 O ILE A 30 -0.767 -4.755 -11.962 1.00 0.00 O ATOM 406 CB ILE A 30 -1.289 -5.544 -8.906 1.00 0.00 C ATOM 407 CG1 ILE A 30 -1.106 -6.805 -8.051 1.00 0.00 C ATOM 408 CG2 ILE A 30 -2.506 -5.687 -9.814 1.00 0.00 C ATOM 409 CD1 ILE A 30 -0.810 -6.514 -6.593 1.00 0.00 C ATOM 0 H ILE A 30 0.763 -4.447 -7.964 1.00 0.00 H new ATOM 0 HA ILE A 30 0.359 -6.202 -10.152 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.457 -4.696 -8.243 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.010 -7.411 -8.115 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.293 -7.400 -8.466 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.391 -5.883 -9.208 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.649 -4.765 -10.378 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.349 -6.515 -10.505 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.693 -7.453 -6.051 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.110 -5.934 -6.517 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.634 -5.946 -6.161 1.00 0.00 H new ATOM 421 N CYS A 31 -0.210 -3.009 -10.646 1.00 0.00 N ATOM 422 CA CYS A 31 -0.527 -2.001 -11.652 1.00 0.00 C ATOM 423 C CYS A 31 0.538 -0.903 -11.699 1.00 0.00 C ATOM 424 O CYS A 31 1.340 -0.762 -10.773 1.00 0.00 O ATOM 425 CB CYS A 31 -1.903 -1.402 -11.347 1.00 0.00 C ATOM 426 SG CYS A 31 -1.883 -0.074 -10.099 1.00 0.00 S ATOM 0 H CYS A 31 0.128 -2.629 -9.762 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.544 -2.478 -12.632 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.329 -1.010 -12.271 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.565 -2.197 -11.004 1.00 0.00 H new ATOM 0 HG CYS A 31 -1.318 -0.509 -9.012 1.00 0.00 H new ATOM 431 N MET A 32 0.534 -0.124 -12.783 1.00 0.00 N ATOM 432 CA MET A 32 1.489 0.971 -12.960 1.00 0.00 C ATOM 433 C MET A 32 0.767 2.320 -12.945 1.00 0.00 C ATOM 434 O MET A 32 0.910 3.123 -13.868 1.00 0.00 O ATOM 435 CB MET A 32 2.264 0.804 -14.276 1.00 0.00 C ATOM 436 CG MET A 32 3.298 -0.312 -14.243 1.00 0.00 C ATOM 437 SD MET A 32 4.896 0.237 -13.614 1.00 0.00 S ATOM 438 CE MET A 32 5.863 0.293 -15.121 1.00 0.00 C ATOM 0 H MET A 32 -0.124 -0.233 -13.555 1.00 0.00 H new ATOM 0 HA MET A 32 2.197 0.943 -12.131 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.556 0.607 -15.081 1.00 0.00 H new ATOM 0 HB3 MET A 32 2.764 1.743 -14.514 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.928 -1.126 -13.620 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.426 -0.713 -15.249 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.878 0.617 -14.890 1.00 0.00 H new ATOM 0 HE2 MET A 32 5.892 -0.699 -15.572 1.00 0.00 H new ATOM 0 HE3 MET A 32 5.408 0.995 -15.819 1.00 0.00 H new ATOM 524 N SER A 39 -9.936 7.650 -6.409 1.00 0.00 N ATOM 525 CA SER A 39 -9.146 7.450 -5.195 1.00 0.00 C ATOM 526 C SER A 39 -8.717 5.987 -5.056 1.00 0.00 C ATOM 527 O SER A 39 -9.501 5.073 -5.318 1.00 0.00 O ATOM 528 CB SER A 39 -9.946 7.879 -3.962 1.00 0.00 C ATOM 529 OG SER A 39 -9.162 7.779 -2.784 1.00 0.00 O ATOM 0 HA SER A 39 -8.250 8.067 -5.270 1.00 0.00 H new ATOM 0 HB2 SER A 39 -10.290 8.906 -4.087 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.834 7.254 -3.866 1.00 0.00 H new ATOM 0 HG SER A 39 -9.588 7.155 -2.160 1.00 0.00 H new ATOM 535 N ASN A 40 -7.467 5.780 -4.638 1.00 0.00 N ATOM 536 CA ASN A 40 -6.919 4.434 -4.456 1.00 0.00 C ATOM 537 C ASN A 40 -6.245 4.298 -3.089 1.00 0.00 C ATOM 538 O ASN A 40 -6.022 5.295 -2.399 1.00 0.00 O ATOM 539 CB ASN A 40 -5.908 4.120 -5.567 1.00 0.00 C ATOM 540 CG ASN A 40 -4.842 5.193 -5.702 1.00 0.00 C ATOM 541 OD1 ASN A 40 -4.974 6.114 -6.506 1.00 0.00 O ATOM 542 ND2 ASN A 40 -3.779 5.081 -4.911 1.00 0.00 N ATOM 0 H ASN A 40 -6.812 6.531 -4.418 1.00 0.00 H new ATOM 0 HA ASN A 40 -7.743 3.723 -4.507 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.431 3.162 -5.360 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.436 4.015 -6.515 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -3.033 5.775 -4.957 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -3.709 4.301 -4.258 1.00 0.00 H new ATOM 549 N VAL A 41 -5.918 3.060 -2.706 1.00 0.00 N ATOM 550 CA VAL A 41 -5.265 2.800 -1.421 1.00 0.00 C ATOM 551 C VAL A 41 -4.121 1.794 -1.567 1.00 0.00 C ATOM 552 O VAL A 41 -4.352 0.592 -1.715 1.00 0.00 O ATOM 553 CB VAL A 41 -6.259 2.280 -0.356 1.00 0.00 C ATOM 554 CG1 VAL A 41 -7.177 3.395 0.117 1.00 0.00 C ATOM 555 CG2 VAL A 41 -7.067 1.103 -0.889 1.00 0.00 C ATOM 0 H VAL A 41 -6.094 2.226 -3.266 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.865 3.758 -1.087 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.681 1.930 0.499 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.867 3.005 0.865 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.581 4.196 0.555 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.742 3.785 -0.730 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.758 0.758 -0.120 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.630 1.417 -1.768 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.392 0.292 -1.161 1.00 0.00 H new ATOM 565 N ILE A 42 -2.885 2.294 -1.513 1.00 0.00 N ATOM 566 CA ILE A 42 -1.706 1.439 -1.626 1.00 0.00 C ATOM 567 C ILE A 42 -1.291 0.918 -0.248 1.00 0.00 C ATOM 568 O ILE A 42 -1.488 1.595 0.762 1.00 0.00 O ATOM 569 CB ILE A 42 -0.520 2.183 -2.289 1.00 0.00 C ATOM 570 CG1 ILE A 42 0.572 1.192 -2.710 1.00 0.00 C ATOM 571 CG2 ILE A 42 0.048 3.246 -1.355 1.00 0.00 C ATOM 572 CD1 ILE A 42 0.932 1.277 -4.177 1.00 0.00 C ATOM 0 H ILE A 42 -2.677 3.285 -1.392 1.00 0.00 H new ATOM 0 HA ILE A 42 -1.973 0.597 -2.264 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.892 2.684 -3.183 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.466 1.374 -2.114 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.239 0.179 -2.484 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.879 3.754 -1.844 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.729 3.971 -1.114 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.400 2.774 -0.438 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.710 0.548 -4.404 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.050 1.065 -4.781 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.296 2.279 -4.405 1.00 0.00 H new ATOM 584 N LEU A 43 -0.725 -0.287 -0.210 1.00 0.00 N ATOM 585 CA LEU A 43 -0.299 -0.892 1.048 1.00 0.00 C ATOM 586 C LEU A 43 1.201 -1.153 1.045 1.00 0.00 C ATOM 587 O LEU A 43 1.799 -1.351 -0.009 1.00 0.00 O ATOM 588 CB LEU A 43 -1.053 -2.201 1.287 1.00 0.00 C ATOM 589 CG LEU A 43 -2.576 -2.069 1.345 1.00 0.00 C ATOM 590 CD1 LEU A 43 -3.248 -3.389 0.998 1.00 0.00 C ATOM 591 CD2 LEU A 43 -3.014 -1.593 2.721 1.00 0.00 C ATOM 0 H LEU A 43 -0.552 -0.862 -1.035 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.527 -0.194 1.854 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.794 -2.902 0.493 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.705 -2.637 2.223 1.00 0.00 H new ATOM 0 HG LEU A 43 -2.883 -1.328 0.607 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.330 -3.270 1.046 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.960 -3.690 -0.009 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -2.935 -4.154 1.708 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -4.100 -1.504 2.747 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.691 -2.311 3.474 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.565 -0.622 2.930 1.00 0.00 H new ATOM 603 N PHE A 44 1.802 -1.157 2.235 1.00 0.00 N ATOM 604 CA PHE A 44 3.236 -1.401 2.372 1.00 0.00 C ATOM 605 C PHE A 44 3.499 -2.397 3.496 1.00 0.00 C ATOM 606 O PHE A 44 2.948 -2.261 4.589 1.00 0.00 O ATOM 607 CB PHE A 44 3.967 -0.084 2.658 1.00 0.00 C ATOM 608 CG PHE A 44 5.242 0.081 1.880 1.00 0.00 C ATOM 609 CD1 PHE A 44 5.252 -0.074 0.504 1.00 0.00 C ATOM 610 CD2 PHE A 44 6.429 0.390 2.526 1.00 0.00 C ATOM 611 CE1 PHE A 44 6.426 0.077 -0.213 1.00 0.00 C ATOM 612 CE2 PHE A 44 7.601 0.542 1.815 1.00 0.00 C ATOM 613 CZ PHE A 44 7.600 0.385 0.443 1.00 0.00 C ATOM 0 H PHE A 44 1.317 -0.994 3.117 1.00 0.00 H new ATOM 0 HA PHE A 44 3.610 -1.820 1.438 1.00 0.00 H new ATOM 0 HB2 PHE A 44 3.301 0.748 2.428 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.192 -0.027 3.723 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.336 -0.315 -0.014 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.436 0.513 3.599 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.423 -0.046 -1.286 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.519 0.784 2.331 1.00 0.00 H new ATOM 0 HZ PHE A 44 8.517 0.503 -0.116 1.00 0.00 H new ATOM 623 N CYS A 45 4.339 -3.405 3.232 1.00 0.00 N ATOM 624 CA CYS A 45 4.640 -4.408 4.253 1.00 0.00 C ATOM 625 C CYS A 45 5.370 -3.783 5.444 1.00 0.00 C ATOM 626 O CYS A 45 6.121 -2.814 5.290 1.00 0.00 O ATOM 627 CB CYS A 45 5.458 -5.567 3.677 1.00 0.00 C ATOM 628 SG CYS A 45 5.365 -7.073 4.696 1.00 0.00 S ATOM 0 H CYS A 45 4.812 -3.545 2.339 1.00 0.00 H new ATOM 0 HA CYS A 45 3.688 -4.807 4.603 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.102 -5.792 2.671 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.500 -5.260 3.585 1.00 0.00 H new ATOM 0 HG CYS A 45 4.532 -6.883 5.676 1.00 0.00 H new ATOM 633 N ASP A 46 5.129 -4.333 6.635 1.00 0.00 N ATOM 634 CA ASP A 46 5.744 -3.823 7.861 1.00 0.00 C ATOM 635 C ASP A 46 7.169 -4.349 8.064 1.00 0.00 C ATOM 636 O ASP A 46 7.925 -3.792 8.863 1.00 0.00 O ATOM 637 CB ASP A 46 4.866 -4.156 9.073 1.00 0.00 C ATOM 638 CG ASP A 46 3.776 -3.118 9.314 1.00 0.00 C ATOM 639 OD1 ASP A 46 3.736 -2.098 8.588 1.00 0.00 O ATOM 640 OD2 ASP A 46 2.956 -3.328 10.229 1.00 0.00 O ATOM 0 H ASP A 46 4.512 -5.132 6.777 1.00 0.00 H new ATOM 0 HA ASP A 46 5.819 -2.740 7.760 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.405 -5.133 8.925 1.00 0.00 H new ATOM 0 HB3 ASP A 46 5.493 -4.231 9.961 1.00 0.00 H new ATOM 645 N MET A 47 7.553 -5.393 7.324 1.00 0.00 N ATOM 646 CA MET A 47 8.901 -5.939 7.417 1.00 0.00 C ATOM 647 C MET A 47 9.492 -6.092 6.018 1.00 0.00 C ATOM 648 O MET A 47 10.508 -6.766 5.830 1.00 0.00 O ATOM 649 CB MET A 47 8.888 -7.292 8.144 1.00 0.00 C ATOM 650 CG MET A 47 10.107 -7.519 9.027 1.00 0.00 C ATOM 651 SD MET A 47 10.425 -9.268 9.337 1.00 0.00 S ATOM 652 CE MET A 47 12.184 -9.245 9.683 1.00 0.00 C ATOM 0 H MET A 47 6.948 -5.873 6.657 1.00 0.00 H new ATOM 0 HA MET A 47 9.521 -5.251 7.992 1.00 0.00 H new ATOM 0 HB2 MET A 47 7.989 -7.358 8.756 1.00 0.00 H new ATOM 0 HB3 MET A 47 8.830 -8.092 7.406 1.00 0.00 H new ATOM 0 HG2 MET A 47 10.982 -7.073 8.554 1.00 0.00 H new ATOM 0 HG3 MET A 47 9.963 -7.006 9.978 1.00 0.00 H new ATOM 0 HE1 MET A 47 12.527 -10.258 9.894 1.00 0.00 H new ATOM 0 HE2 MET A 47 12.720 -8.853 8.818 1.00 0.00 H new ATOM 0 HE3 MET A 47 12.377 -8.609 10.547 1.00 0.00 H new ATOM 662 N CYS A 48 8.832 -5.471 5.035 1.00 0.00 N ATOM 663 CA CYS A 48 9.254 -5.546 3.651 1.00 0.00 C ATOM 664 C CYS A 48 8.859 -4.283 2.880 1.00 0.00 C ATOM 665 O CYS A 48 8.371 -3.311 3.463 1.00 0.00 O ATOM 666 CB CYS A 48 8.604 -6.766 3.002 1.00 0.00 C ATOM 667 SG CYS A 48 8.807 -8.317 3.931 1.00 0.00 S ATOM 0 H CYS A 48 7.995 -4.907 5.185 1.00 0.00 H new ATOM 0 HA CYS A 48 10.340 -5.632 3.621 1.00 0.00 H new ATOM 0 HB2 CYS A 48 7.539 -6.570 2.876 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.024 -6.898 2.005 1.00 0.00 H new ATOM 0 HG CYS A 48 9.725 -8.162 4.838 1.00 0.00 H new ATOM 672 N ASN A 49 9.061 -4.319 1.562 1.00 0.00 N ATOM 673 CA ASN A 49 8.716 -3.204 0.686 1.00 0.00 C ATOM 674 C ASN A 49 7.532 -3.555 -0.224 1.00 0.00 C ATOM 675 O ASN A 49 7.201 -2.787 -1.132 1.00 0.00 O ATOM 676 CB ASN A 49 9.926 -2.806 -0.168 1.00 0.00 C ATOM 677 CG ASN A 49 10.662 -1.593 0.379 1.00 0.00 C ATOM 678 OD1 ASN A 49 10.405 -1.144 1.496 1.00 0.00 O ATOM 679 ND2 ASN A 49 11.585 -1.055 -0.411 1.00 0.00 N ATOM 0 H ASN A 49 9.466 -5.119 1.076 1.00 0.00 H new ATOM 0 HA ASN A 49 8.425 -2.363 1.316 1.00 0.00 H new ATOM 0 HB2 ASN A 49 10.616 -3.648 -0.226 1.00 0.00 H new ATOM 0 HB3 ASN A 49 9.594 -2.595 -1.184 1.00 0.00 H new ATOM 0 HD21 ASN A 49 12.111 -0.239 -0.098 1.00 0.00 H new ATOM 0 HD22 ASN A 49 11.767 -1.458 -1.330 1.00 0.00 H new ATOM 686 N LEU A 50 6.902 -4.716 0.012 1.00 0.00 N ATOM 687 CA LEU A 50 5.765 -5.155 -0.798 1.00 0.00 C ATOM 688 C LEU A 50 4.687 -4.075 -0.849 1.00 0.00 C ATOM 689 O LEU A 50 3.881 -3.941 0.075 1.00 0.00 O ATOM 690 CB LEU A 50 5.182 -6.463 -0.248 1.00 0.00 C ATOM 691 CG LEU A 50 3.987 -7.020 -1.029 1.00 0.00 C ATOM 692 CD1 LEU A 50 4.458 -7.798 -2.250 1.00 0.00 C ATOM 693 CD2 LEU A 50 3.124 -7.896 -0.133 1.00 0.00 C ATOM 0 H LEU A 50 7.163 -5.363 0.756 1.00 0.00 H new ATOM 0 HA LEU A 50 6.122 -5.334 -1.812 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.970 -7.216 -0.233 1.00 0.00 H new ATOM 0 HB3 LEU A 50 4.877 -6.301 0.786 1.00 0.00 H new ATOM 0 HG LEU A 50 3.382 -6.181 -1.373 1.00 0.00 H new ATOM 0 HD11 LEU A 50 3.594 -8.185 -2.790 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.029 -7.139 -2.903 1.00 0.00 H new ATOM 0 HD13 LEU A 50 5.088 -8.628 -1.932 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.281 -8.282 -0.705 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.719 -8.728 0.244 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.754 -7.306 0.705 1.00 0.00 H new ATOM 705 N ALA A 51 4.690 -3.304 -1.932 1.00 0.00 N ATOM 706 CA ALA A 51 3.724 -2.232 -2.110 1.00 0.00 C ATOM 707 C ALA A 51 2.665 -2.616 -3.136 1.00 0.00 C ATOM 708 O ALA A 51 2.943 -2.658 -4.332 1.00 0.00 O ATOM 709 CB ALA A 51 4.426 -0.949 -2.532 1.00 0.00 C ATOM 0 H ALA A 51 5.354 -3.404 -2.700 1.00 0.00 H new ATOM 0 HA ALA A 51 3.227 -2.063 -1.155 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.689 -0.156 -2.661 1.00 0.00 H new ATOM 0 HB2 ALA A 51 5.142 -0.657 -1.764 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.950 -1.114 -3.473 1.00 0.00 H new ATOM 715 N VAL A 52 1.453 -2.901 -2.661 1.00 0.00 N ATOM 716 CA VAL A 52 0.352 -3.282 -3.546 1.00 0.00 C ATOM 717 C VAL A 52 -0.989 -2.776 -3.015 1.00 0.00 C ATOM 718 O VAL A 52 -1.288 -2.939 -1.830 1.00 0.00 O ATOM 719 CB VAL A 52 0.273 -4.817 -3.730 1.00 0.00 C ATOM 720 CG1 VAL A 52 1.431 -5.321 -4.581 1.00 0.00 C ATOM 721 CG2 VAL A 52 0.248 -5.528 -2.383 1.00 0.00 C ATOM 0 H VAL A 52 1.209 -2.876 -1.671 1.00 0.00 H new ATOM 0 HA VAL A 52 0.556 -2.819 -4.511 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.658 -5.044 -4.250 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.354 -6.402 -4.696 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.394 -4.848 -5.562 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.375 -5.074 -4.094 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.192 -6.605 -2.541 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.156 -5.289 -1.829 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -0.622 -5.199 -1.814 1.00 0.00 H new ATOM 731 N HIS A 53 -1.809 -2.184 -3.890 1.00 0.00 N ATOM 732 CA HIS A 53 -3.127 -1.695 -3.472 1.00 0.00 C ATOM 733 C HIS A 53 -3.973 -2.864 -2.962 1.00 0.00 C ATOM 734 O HIS A 53 -3.882 -3.974 -3.489 1.00 0.00 O ATOM 735 CB HIS A 53 -3.867 -1.002 -4.626 1.00 0.00 C ATOM 736 CG HIS A 53 -3.113 0.125 -5.263 1.00 0.00 C ATOM 737 ND1 HIS A 53 -2.546 -0.011 -6.504 1.00 0.00 N ATOM 738 CD2 HIS A 53 -2.890 1.383 -4.812 1.00 0.00 C ATOM 739 CE1 HIS A 53 -1.993 1.155 -6.785 1.00 0.00 C ATOM 740 NE2 HIS A 53 -2.175 2.033 -5.787 1.00 0.00 N ATOM 0 H HIS A 53 -1.589 -2.034 -4.875 1.00 0.00 H new ATOM 0 HA HIS A 53 -2.973 -0.965 -2.677 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -4.098 -1.744 -5.390 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -4.818 -0.621 -4.254 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -2.550 -0.845 -7.092 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -3.213 1.795 -3.867 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -1.463 1.374 -7.700 1.00 0.00 H new ATOM 748 N GLN A 54 -4.800 -2.616 -1.944 1.00 0.00 N ATOM 749 CA GLN A 54 -5.659 -3.667 -1.388 1.00 0.00 C ATOM 750 C GLN A 54 -6.680 -4.153 -2.422 1.00 0.00 C ATOM 751 O GLN A 54 -7.227 -5.250 -2.295 1.00 0.00 O ATOM 752 CB GLN A 54 -6.380 -3.174 -0.126 1.00 0.00 C ATOM 753 CG GLN A 54 -7.368 -2.038 -0.365 1.00 0.00 C ATOM 754 CD GLN A 54 -8.816 -2.478 -0.234 1.00 0.00 C ATOM 755 OE1 GLN A 54 -9.139 -3.146 0.870 1.00 0.00 O flip ATOM 756 NE2 GLN A 54 -9.635 -2.215 -1.113 1.00 0.00 N flip ATOM 0 H GLN A 54 -4.894 -1.707 -1.491 1.00 0.00 H new ATOM 0 HA GLN A 54 -5.018 -4.506 -1.118 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -6.912 -4.012 0.324 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -5.634 -2.844 0.597 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -7.171 -1.236 0.347 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -7.207 -1.627 -1.361 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -9.344 -1.700 -1.944 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -10.606 -2.512 -1.011 1.00 0.00 H new ATOM 765 N GLU A 55 -6.907 -3.344 -3.459 1.00 0.00 N ATOM 766 CA GLU A 55 -7.828 -3.696 -4.531 1.00 0.00 C ATOM 767 C GLU A 55 -7.079 -4.451 -5.623 1.00 0.00 C ATOM 768 O GLU A 55 -7.654 -5.250 -6.361 1.00 0.00 O ATOM 769 CB GLU A 55 -8.475 -2.436 -5.108 1.00 0.00 C ATOM 770 CG GLU A 55 -9.723 -2.717 -5.935 1.00 0.00 C ATOM 771 CD GLU A 55 -11.010 -2.313 -5.236 1.00 0.00 C ATOM 772 OE1 GLU A 55 -11.102 -2.485 -4.001 1.00 0.00 O ATOM 773 OE2 GLU A 55 -11.930 -1.829 -5.928 1.00 0.00 O ATOM 0 H GLU A 55 -6.460 -2.435 -3.575 1.00 0.00 H new ATOM 0 HA GLU A 55 -8.614 -4.336 -4.130 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -8.735 -1.764 -4.290 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -7.747 -1.915 -5.730 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -9.650 -2.184 -6.883 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -9.763 -3.781 -6.169 1.00 0.00 H new ATOM 780 N CYS A 56 -5.780 -4.172 -5.706 1.00 0.00 N ATOM 781 CA CYS A 56 -4.899 -4.784 -6.679 1.00 0.00 C ATOM 782 C CYS A 56 -4.502 -6.187 -6.235 1.00 0.00 C ATOM 783 O CYS A 56 -4.475 -7.120 -7.038 1.00 0.00 O ATOM 784 CB CYS A 56 -3.659 -3.908 -6.832 1.00 0.00 C ATOM 785 SG CYS A 56 -3.527 -3.071 -8.441 1.00 0.00 S ATOM 0 H CYS A 56 -5.312 -3.507 -5.090 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.414 -4.868 -7.636 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.661 -3.156 -6.043 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -2.773 -4.524 -6.683 1.00 0.00 H new ATOM 0 HG CYS A 56 -2.362 -2.502 -8.540 1.00 0.00 H new ATOM 790 N TYR A 57 -4.194 -6.327 -4.947 1.00 0.00 N ATOM 791 CA TYR A 57 -3.802 -7.616 -4.391 1.00 0.00 C ATOM 792 C TYR A 57 -5.019 -8.510 -4.137 1.00 0.00 C ATOM 793 O TYR A 57 -4.911 -9.737 -4.161 1.00 0.00 O ATOM 794 CB TYR A 57 -3.015 -7.419 -3.092 1.00 0.00 C ATOM 795 CG TYR A 57 -2.136 -8.599 -2.726 1.00 0.00 C ATOM 796 CD1 TYR A 57 -0.848 -8.711 -3.231 1.00 0.00 C ATOM 797 CD2 TYR A 57 -2.595 -9.592 -1.870 1.00 0.00 C ATOM 798 CE1 TYR A 57 -0.041 -9.781 -2.896 1.00 0.00 C ATOM 799 CE2 TYR A 57 -1.793 -10.665 -1.528 1.00 0.00 C ATOM 800 CZ TYR A 57 -0.518 -10.755 -2.044 1.00 0.00 C ATOM 801 OH TYR A 57 0.284 -11.819 -1.702 1.00 0.00 O ATOM 0 H TYR A 57 -4.209 -5.563 -4.271 1.00 0.00 H new ATOM 0 HA TYR A 57 -3.166 -8.113 -5.123 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -2.392 -6.529 -3.186 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -3.716 -7.233 -2.278 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -0.470 -7.949 -3.897 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -3.594 -9.525 -1.465 1.00 0.00 H new ATOM 0 HE1 TYR A 57 0.958 -9.854 -3.299 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -2.164 -11.429 -0.860 1.00 0.00 H new ATOM 0 HH TYR A 57 -0.203 -12.413 -1.094 1.00 0.00 H new ATOM 811 N GLY A 58 -6.172 -7.886 -3.882 1.00 0.00 N ATOM 812 CA GLY A 58 -7.388 -8.637 -3.616 1.00 0.00 C ATOM 813 C GLY A 58 -7.607 -8.864 -2.130 1.00 0.00 C ATOM 814 O GLY A 58 -8.103 -9.915 -1.722 1.00 0.00 O ATOM 0 H GLY A 58 -6.283 -6.872 -3.856 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.242 -8.101 -4.030 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.338 -9.599 -4.126 1.00 0.00 H new ATOM 818 N VAL A 59 -7.238 -7.870 -1.319 1.00 0.00 N ATOM 819 CA VAL A 59 -7.393 -7.957 0.128 1.00 0.00 C ATOM 820 C VAL A 59 -8.849 -7.716 0.527 1.00 0.00 C ATOM 821 O VAL A 59 -9.400 -6.647 0.265 1.00 0.00 O ATOM 822 CB VAL A 59 -6.485 -6.941 0.858 1.00 0.00 C ATOM 823 CG1 VAL A 59 -6.553 -7.147 2.363 1.00 0.00 C ATOM 824 CG2 VAL A 59 -5.046 -7.048 0.367 1.00 0.00 C ATOM 0 H VAL A 59 -6.829 -6.994 -1.645 1.00 0.00 H new ATOM 0 HA VAL A 59 -7.096 -8.962 0.426 1.00 0.00 H new ATOM 0 HB VAL A 59 -6.847 -5.938 0.631 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -5.907 -6.422 2.859 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -7.580 -7.010 2.703 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -6.221 -8.156 2.607 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -4.426 -6.323 0.895 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -4.670 -8.053 0.557 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -5.011 -6.844 -0.703 1.00 0.00 H new ATOM 834 N PRO A 60 -9.494 -8.716 1.162 1.00 0.00 N ATOM 835 CA PRO A 60 -10.897 -8.613 1.585 1.00 0.00 C ATOM 836 C PRO A 60 -11.110 -7.587 2.699 1.00 0.00 C ATOM 837 O PRO A 60 -12.040 -6.782 2.635 1.00 0.00 O ATOM 838 CB PRO A 60 -11.234 -10.026 2.073 1.00 0.00 C ATOM 839 CG PRO A 60 -9.924 -10.633 2.437 1.00 0.00 C ATOM 840 CD PRO A 60 -8.909 -10.029 1.503 1.00 0.00 C ATOM 0 HA PRO A 60 -11.536 -8.269 0.772 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -11.907 -9.997 2.930 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -11.733 -10.603 1.295 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -9.672 -10.421 3.476 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -9.954 -11.717 2.331 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -7.936 -9.923 1.982 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -8.762 -10.646 0.616 1.00 0.00 H new ATOM 848 N TYR A 61 -10.248 -7.616 3.717 1.00 0.00 N ATOM 849 CA TYR A 61 -10.351 -6.682 4.835 1.00 0.00 C ATOM 850 C TYR A 61 -9.004 -6.020 5.114 1.00 0.00 C ATOM 851 O TYR A 61 -7.954 -6.587 4.811 1.00 0.00 O ATOM 852 CB TYR A 61 -10.853 -7.403 6.089 1.00 0.00 C ATOM 853 CG TYR A 61 -11.333 -6.465 7.177 1.00 0.00 C ATOM 854 CD1 TYR A 61 -12.547 -5.798 7.061 1.00 0.00 C ATOM 855 CD2 TYR A 61 -10.567 -6.238 8.315 1.00 0.00 C ATOM 856 CE1 TYR A 61 -12.984 -4.936 8.048 1.00 0.00 C ATOM 857 CE2 TYR A 61 -10.999 -5.378 9.307 1.00 0.00 C ATOM 858 CZ TYR A 61 -12.209 -4.729 9.168 1.00 0.00 C ATOM 859 OH TYR A 61 -12.643 -3.868 10.152 1.00 0.00 O ATOM 0 H TYR A 61 -9.473 -8.275 3.789 1.00 0.00 H new ATOM 0 HA TYR A 61 -11.067 -5.906 4.564 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -11.668 -8.072 5.812 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -10.051 -8.026 6.485 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -13.159 -5.956 6.185 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -9.618 -6.742 8.426 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -13.930 -4.426 7.942 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -10.393 -5.215 10.186 1.00 0.00 H new ATOM 0 HH TYR A 61 -11.981 -3.835 10.874 1.00 0.00 H new ATOM 869 N ILE A 62 -9.042 -4.817 5.690 1.00 0.00 N ATOM 870 CA ILE A 62 -7.824 -4.075 6.007 1.00 0.00 C ATOM 871 C ILE A 62 -7.552 -4.073 7.515 1.00 0.00 C ATOM 872 O ILE A 62 -8.090 -3.243 8.250 1.00 0.00 O ATOM 873 CB ILE A 62 -7.901 -2.616 5.499 1.00 0.00 C ATOM 874 CG1 ILE A 62 -8.288 -2.588 4.017 1.00 0.00 C ATOM 875 CG2 ILE A 62 -6.572 -1.903 5.718 1.00 0.00 C ATOM 876 CD1 ILE A 62 -8.468 -1.191 3.460 1.00 0.00 C ATOM 0 H ILE A 62 -9.905 -4.337 5.946 1.00 0.00 H new ATOM 0 HA ILE A 62 -7.004 -4.582 5.498 1.00 0.00 H new ATOM 0 HB ILE A 62 -8.669 -2.091 6.067 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -7.520 -3.103 3.440 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -9.215 -3.145 3.882 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -6.645 -0.878 5.355 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -6.334 -1.895 6.782 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -5.785 -2.426 5.174 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -8.741 -1.252 2.407 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -9.257 -0.679 4.010 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.536 -0.636 3.562 1.00 0.00 H new ATOM 888 N PRO A 63 -6.707 -5.015 7.994 1.00 0.00 N ATOM 889 CA PRO A 63 -6.354 -5.129 9.421 1.00 0.00 C ATOM 890 C PRO A 63 -5.783 -3.832 9.996 1.00 0.00 C ATOM 891 O PRO A 63 -5.193 -3.029 9.270 1.00 0.00 O ATOM 892 CB PRO A 63 -5.285 -6.227 9.437 1.00 0.00 C ATOM 893 CG PRO A 63 -5.530 -7.020 8.201 1.00 0.00 C ATOM 894 CD PRO A 63 -6.033 -6.042 7.179 1.00 0.00 C ATOM 0 HA PRO A 63 -7.229 -5.349 10.033 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -4.282 -5.801 9.440 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -5.371 -6.849 10.328 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -4.615 -7.505 7.860 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -6.261 -7.808 8.381 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -5.218 -5.619 6.592 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -6.720 -6.513 6.476 1.00 0.00 H new ATOM 902 N GLU A 64 -5.959 -3.638 11.305 1.00 0.00 N ATOM 903 CA GLU A 64 -5.463 -2.438 11.985 1.00 0.00 C ATOM 904 C GLU A 64 -4.233 -2.746 12.854 1.00 0.00 C ATOM 905 O GLU A 64 -4.059 -2.161 13.927 1.00 0.00 O ATOM 906 CB GLU A 64 -6.572 -1.813 12.844 1.00 0.00 C ATOM 907 CG GLU A 64 -7.188 -2.770 13.861 1.00 0.00 C ATOM 908 CD GLU A 64 -8.505 -3.368 13.399 1.00 0.00 C ATOM 909 OE1 GLU A 64 -9.377 -2.605 12.930 1.00 0.00 O ATOM 910 OE2 GLU A 64 -8.668 -4.601 13.513 1.00 0.00 O ATOM 0 H GLU A 64 -6.442 -4.297 11.916 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.160 -1.726 11.217 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -6.165 -0.951 13.373 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -7.359 -1.442 12.188 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -6.483 -3.575 14.066 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -7.347 -2.239 14.800 1.00 0.00 H new ATOM 917 N GLY A 65 -3.381 -3.660 12.382 1.00 0.00 N ATOM 918 CA GLY A 65 -2.180 -4.021 13.124 1.00 0.00 C ATOM 919 C GLY A 65 -0.957 -4.125 12.232 1.00 0.00 C ATOM 920 O GLY A 65 -0.668 -3.210 11.458 1.00 0.00 O ATOM 0 H GLY A 65 -3.502 -4.156 11.499 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -1.998 -3.277 13.900 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -2.341 -4.974 13.628 1.00 0.00 H new ATOM 924 N GLN A 66 -0.238 -5.244 12.337 1.00 0.00 N ATOM 925 CA GLN A 66 0.961 -5.468 11.531 1.00 0.00 C ATOM 926 C GLN A 66 0.629 -6.208 10.239 1.00 0.00 C ATOM 927 O GLN A 66 -0.209 -7.114 10.228 1.00 0.00 O ATOM 928 CB GLN A 66 2.000 -6.267 12.325 1.00 0.00 C ATOM 929 CG GLN A 66 3.131 -5.421 12.892 1.00 0.00 C ATOM 930 CD GLN A 66 2.932 -5.092 14.358 1.00 0.00 C ATOM 931 OE1 GLN A 66 3.375 -5.832 15.237 1.00 0.00 O ATOM 932 NE2 GLN A 66 2.263 -3.978 14.633 1.00 0.00 N ATOM 0 H GLN A 66 -0.466 -6.009 12.973 1.00 0.00 H new ATOM 0 HA GLN A 66 1.373 -4.491 11.276 1.00 0.00 H new ATOM 0 HB2 GLN A 66 1.499 -6.781 13.145 1.00 0.00 H new ATOM 0 HB3 GLN A 66 2.424 -7.035 11.678 1.00 0.00 H new ATOM 0 HG2 GLN A 66 4.075 -5.952 12.767 1.00 0.00 H new ATOM 0 HG3 GLN A 66 3.208 -4.495 12.322 1.00 0.00 H new ATOM 0 HE21 GLN A 66 1.913 -3.393 13.874 1.00 0.00 H new ATOM 0 HE22 GLN A 66 2.099 -3.708 15.603 1.00 0.00 H new ATOM 941 N TRP A 67 1.303 -5.829 9.154 1.00 0.00 N ATOM 942 CA TRP A 67 1.092 -6.467 7.859 1.00 0.00 C ATOM 943 C TRP A 67 2.348 -7.210 7.411 1.00 0.00 C ATOM 944 O TRP A 67 3.349 -6.590 7.047 1.00 0.00 O ATOM 945 CB TRP A 67 0.687 -5.434 6.800 1.00 0.00 C ATOM 946 CG TRP A 67 0.046 -6.049 5.590 1.00 0.00 C ATOM 947 CD1 TRP A 67 -0.830 -7.096 5.572 1.00 0.00 C ATOM 948 CD2 TRP A 67 0.235 -5.662 4.222 1.00 0.00 C ATOM 949 NE1 TRP A 67 -1.197 -7.384 4.280 1.00 0.00 N ATOM 950 CE2 TRP A 67 -0.558 -6.517 3.433 1.00 0.00 C ATOM 951 CE3 TRP A 67 0.996 -4.676 3.587 1.00 0.00 C ATOM 952 CZ2 TRP A 67 -0.611 -6.413 2.044 1.00 0.00 C ATOM 953 CZ3 TRP A 67 0.942 -4.575 2.209 1.00 0.00 C ATOM 954 CH2 TRP A 67 0.144 -5.439 1.451 1.00 0.00 C ATOM 0 H TRP A 67 1.999 -5.083 9.148 1.00 0.00 H new ATOM 0 HA TRP A 67 0.281 -7.187 7.970 1.00 0.00 H new ATOM 0 HB2 TRP A 67 -0.004 -4.718 7.245 1.00 0.00 H new ATOM 0 HB3 TRP A 67 1.570 -4.875 6.491 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -1.183 -7.622 6.447 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -1.841 -8.123 3.997 1.00 0.00 H new ATOM 0 HE3 TRP A 67 1.616 -4.005 4.163 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 -1.227 -7.078 1.457 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 1.526 -3.816 1.709 1.00 0.00 H new ATOM 0 HH2 TRP A 67 0.124 -5.335 0.376 1.00 0.00 H new ATOM 965 N LEU A 68 2.282 -8.542 7.435 1.00 0.00 N ATOM 966 CA LEU A 68 3.405 -9.380 7.020 1.00 0.00 C ATOM 967 C LEU A 68 3.017 -10.203 5.796 1.00 0.00 C ATOM 968 O LEU A 68 2.186 -11.108 5.891 1.00 0.00 O ATOM 969 CB LEU A 68 3.842 -10.337 8.146 1.00 0.00 C ATOM 970 CG LEU A 68 4.591 -9.709 9.334 1.00 0.00 C ATOM 971 CD1 LEU A 68 6.027 -9.380 8.950 1.00 0.00 C ATOM 972 CD2 LEU A 68 3.875 -8.469 9.848 1.00 0.00 C ATOM 0 H LEU A 68 1.460 -9.064 7.739 1.00 0.00 H new ATOM 0 HA LEU A 68 4.238 -8.719 6.781 1.00 0.00 H new ATOM 0 HB2 LEU A 68 2.954 -10.838 8.530 1.00 0.00 H new ATOM 0 HB3 LEU A 68 4.479 -11.107 7.710 1.00 0.00 H new ATOM 0 HG LEU A 68 4.608 -10.441 10.141 1.00 0.00 H new ATOM 0 HD11 LEU A 68 6.540 -8.937 9.804 1.00 0.00 H new ATOM 0 HD12 LEU A 68 6.542 -10.293 8.651 1.00 0.00 H new ATOM 0 HD13 LEU A 68 6.029 -8.674 8.119 1.00 0.00 H new ATOM 0 HD21 LEU A 68 4.430 -8.050 10.687 1.00 0.00 H new ATOM 0 HD22 LEU A 68 3.810 -7.729 9.050 1.00 0.00 H new ATOM 0 HD23 LEU A 68 2.871 -8.738 10.176 1.00 0.00 H new ATOM 984 N CYS A 69 3.623 -9.893 4.653 1.00 0.00 N ATOM 985 CA CYS A 69 3.343 -10.618 3.416 1.00 0.00 C ATOM 986 C CYS A 69 3.719 -12.094 3.570 1.00 0.00 C ATOM 987 O CYS A 69 4.445 -12.468 4.493 1.00 0.00 O ATOM 988 CB CYS A 69 4.092 -9.984 2.236 1.00 0.00 C ATOM 989 SG CYS A 69 5.906 -10.110 2.326 1.00 0.00 S ATOM 0 H CYS A 69 4.310 -9.146 4.557 1.00 0.00 H new ATOM 0 HA CYS A 69 2.275 -10.555 3.210 1.00 0.00 H new ATOM 0 HB2 CYS A 69 3.754 -10.457 1.314 1.00 0.00 H new ATOM 0 HB3 CYS A 69 3.818 -8.931 2.173 1.00 0.00 H new ATOM 0 HG CYS A 69 6.276 -10.157 3.571 1.00 0.00 H new ATOM 994 N ARG A 70 3.200 -12.930 2.676 1.00 0.00 N ATOM 995 CA ARG A 70 3.449 -14.375 2.717 1.00 0.00 C ATOM 996 C ARG A 70 4.934 -14.737 2.848 1.00 0.00 C ATOM 997 O ARG A 70 5.262 -15.802 3.371 1.00 0.00 O ATOM 998 CB ARG A 70 2.873 -15.046 1.469 1.00 0.00 C ATOM 999 CG ARG A 70 1.375 -15.301 1.547 1.00 0.00 C ATOM 1000 CD ARG A 70 1.069 -16.681 2.111 1.00 0.00 C ATOM 1001 NE ARG A 70 -0.013 -16.646 3.095 1.00 0.00 N ATOM 1002 CZ ARG A 70 -1.306 -16.511 2.783 1.00 0.00 C ATOM 1003 NH1 ARG A 70 -1.687 -16.387 1.513 1.00 0.00 N ATOM 1004 NH2 ARG A 70 -2.222 -16.498 3.747 1.00 0.00 N ATOM 0 H ARG A 70 2.599 -12.633 1.907 1.00 0.00 H new ATOM 0 HA ARG A 70 2.950 -14.742 3.614 1.00 0.00 H new ATOM 0 HB2 ARG A 70 3.081 -14.419 0.602 1.00 0.00 H new ATOM 0 HB3 ARG A 70 3.386 -15.994 1.308 1.00 0.00 H new ATOM 0 HG2 ARG A 70 0.908 -14.540 2.173 1.00 0.00 H new ATOM 0 HG3 ARG A 70 0.938 -15.209 0.553 1.00 0.00 H new ATOM 0 HD2 ARG A 70 0.796 -17.353 1.297 1.00 0.00 H new ATOM 0 HD3 ARG A 70 1.967 -17.090 2.574 1.00 0.00 H new ATOM 0 HE ARG A 70 0.235 -16.730 4.081 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -0.990 -16.395 0.768 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -2.676 -16.285 1.285 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -1.938 -16.591 4.722 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -3.209 -16.395 3.511 1.00 0.00 H new ATOM 1018 N HIS A 71 5.832 -13.870 2.376 1.00 0.00 N ATOM 1019 CA HIS A 71 7.263 -14.155 2.448 1.00 0.00 C ATOM 1020 C HIS A 71 7.789 -13.995 3.863 1.00 0.00 C ATOM 1021 O HIS A 71 8.524 -14.848 4.362 1.00 0.00 O ATOM 1022 CB HIS A 71 8.043 -13.242 1.496 1.00 0.00 C ATOM 1023 CG HIS A 71 7.634 -13.380 0.061 1.00 0.00 C ATOM 1024 ND1 HIS A 71 7.751 -12.358 -0.859 1.00 0.00 N ATOM 1025 CD2 HIS A 71 7.101 -14.429 -0.612 1.00 0.00 C ATOM 1026 CE1 HIS A 71 7.309 -12.773 -2.033 1.00 0.00 C ATOM 1027 NE2 HIS A 71 6.910 -14.025 -1.910 1.00 0.00 N ATOM 0 H HIS A 71 5.596 -12.976 1.945 1.00 0.00 H new ATOM 0 HA HIS A 71 7.407 -15.192 2.145 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.906 -12.206 1.806 1.00 0.00 H new ATOM 0 HB3 HIS A 71 9.107 -13.463 1.585 1.00 0.00 H new ATOM 0 HD2 HIS A 71 6.870 -15.401 -0.203 1.00 0.00 H new ATOM 0 HE1 HIS A 71 7.279 -12.187 -2.940 1.00 0.00 H new ATOM 0 HE2 HIS A 71 6.522 -14.600 -2.658 1.00 0.00 H new ATOM 1036 N CYS A 72 7.419 -12.895 4.505 1.00 0.00 N ATOM 1037 CA CYS A 72 7.869 -12.627 5.858 1.00 0.00 C ATOM 1038 C CYS A 72 7.030 -13.364 6.893 1.00 0.00 C ATOM 1039 O CYS A 72 7.578 -13.977 7.811 1.00 0.00 O ATOM 1040 CB CYS A 72 7.869 -11.135 6.123 1.00 0.00 C ATOM 1041 SG CYS A 72 6.257 -10.328 5.926 1.00 0.00 S ATOM 0 H CYS A 72 6.811 -12.178 4.110 1.00 0.00 H new ATOM 0 HA CYS A 72 8.889 -13.001 5.950 1.00 0.00 H new ATOM 0 HB2 CYS A 72 8.225 -10.960 7.138 1.00 0.00 H new ATOM 0 HB3 CYS A 72 8.582 -10.660 5.449 1.00 0.00 H new ATOM 0 HG CYS A 72 6.426 -9.135 5.438 1.00 0.00 H new