USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 483 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 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= -1 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 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -3.36! C(o=-3.4!,f=-11!) USER MOD Single : A 38 ASN : amide:sc=-0.00739 K(o=-0.0074,f=-0.52) USER MOD Single : A 45 GLN : amide:sc= -0.224! C(o=-0.22!,f=-5!) USER MOD Single : A 47 LYS NZ :NH3+ -140:sc= 0.0812 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 154:sc= 0.54 (180deg=0.104) USER MOD Single : A 59 HIS : no HE2:sc= 0.598 K(o=0.6,f=-6!) USER MOD Single : A 61 MET CE :methyl -167:sc= -0.0956 (180deg=-0.488) USER MOD Single : A 67 CYS SG : rot 50:sc= 1.24 USER MOD Single : A 69 HIS : no HE2:sc= 1.24 K(o=1.2,f=-3.7!) USER MOD Single : A 75 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 13 1.378 -8.670 6.052 1.00 0.00 N ATOM 9 CA ILE A 13 0.996 -7.641 7.011 1.00 0.00 C ATOM 10 C ILE A 13 -0.258 -6.904 6.560 1.00 0.00 C ATOM 11 O ILE A 13 -0.674 -7.013 5.402 1.00 0.00 O ATOM 12 CB ILE A 13 2.113 -6.598 7.201 1.00 0.00 C ATOM 13 CG1 ILE A 13 2.410 -5.899 5.876 1.00 0.00 C ATOM 14 CG2 ILE A 13 3.374 -7.243 7.750 1.00 0.00 C ATOM 15 CD1 ILE A 13 3.477 -4.837 5.989 1.00 0.00 C ATOM 0 HA ILE A 13 0.810 -8.157 7.953 1.00 0.00 H new ATOM 0 HB ILE A 13 1.769 -5.858 7.924 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.723 -6.642 5.143 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.494 -5.445 5.499 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.146 -6.484 7.874 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.158 -7.702 8.715 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.724 -8.007 7.055 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.640 -4.380 5.013 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.157 -4.074 6.699 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.405 -5.290 6.337 1.00 0.00 H new ATOM 27 N ASP A 14 -0.840 -6.150 7.483 1.00 0.00 N ATOM 28 CA ASP A 14 -1.991 -5.311 7.191 1.00 0.00 C ATOM 29 C ASP A 14 -1.660 -3.859 7.520 1.00 0.00 C ATOM 30 O ASP A 14 -1.596 -3.479 8.692 1.00 0.00 O ATOM 31 CB ASP A 14 -3.215 -5.762 7.995 1.00 0.00 C ATOM 32 CG ASP A 14 -3.771 -7.089 7.522 1.00 0.00 C ATOM 33 OD1 ASP A 14 -4.512 -7.108 6.515 1.00 0.00 O ATOM 34 OD2 ASP A 14 -3.465 -8.126 8.147 1.00 0.00 O ATOM 0 H ASP A 14 -0.527 -6.104 8.453 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.227 -5.402 6.131 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.944 -5.841 9.048 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.992 -5.001 7.923 1.00 0.00 H new ATOM 39 N VAL A 15 -1.449 -3.058 6.483 1.00 0.00 N ATOM 40 CA VAL A 15 -0.998 -1.676 6.649 1.00 0.00 C ATOM 41 C VAL A 15 -2.122 -0.667 6.428 1.00 0.00 C ATOM 42 O VAL A 15 -2.853 -0.740 5.444 1.00 0.00 O ATOM 43 CB VAL A 15 0.172 -1.326 5.701 1.00 0.00 C ATOM 44 CG1 VAL A 15 1.497 -1.414 6.437 1.00 0.00 C ATOM 45 CG2 VAL A 15 0.188 -2.232 4.485 1.00 0.00 C ATOM 0 H VAL A 15 -1.583 -3.341 5.512 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.657 -1.608 7.682 1.00 0.00 H new ATOM 0 HB VAL A 15 0.025 -0.302 5.357 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.310 -1.165 5.755 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.497 -0.714 7.272 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.638 -2.427 6.813 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.023 -1.959 3.839 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.300 -3.268 4.805 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.747 -2.121 3.936 1.00 0.00 H new ATOM 55 N PRO A 16 -2.259 0.291 7.359 1.00 0.00 N ATOM 56 CA PRO A 16 -3.240 1.377 7.266 1.00 0.00 C ATOM 57 C PRO A 16 -2.883 2.377 6.168 1.00 0.00 C ATOM 58 O PRO A 16 -1.929 3.152 6.297 1.00 0.00 O ATOM 59 CB PRO A 16 -3.178 2.061 8.642 1.00 0.00 C ATOM 60 CG PRO A 16 -2.351 1.170 9.506 1.00 0.00 C ATOM 61 CD PRO A 16 -1.463 0.388 8.582 1.00 0.00 C ATOM 0 HA PRO A 16 -4.231 1.000 7.014 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.733 3.053 8.565 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.177 2.191 9.059 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.759 1.753 10.212 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.983 0.504 10.094 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.515 0.897 8.407 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.226 -0.596 8.988 1.00 0.00 H new ATOM 69 N VAL A 17 -3.651 2.349 5.093 1.00 0.00 N ATOM 70 CA VAL A 17 -3.441 3.246 3.973 1.00 0.00 C ATOM 71 C VAL A 17 -4.622 4.205 3.844 1.00 0.00 C ATOM 72 O VAL A 17 -5.743 3.789 3.567 1.00 0.00 O ATOM 73 CB VAL A 17 -3.223 2.463 2.649 1.00 0.00 C ATOM 74 CG1 VAL A 17 -4.411 1.575 2.314 1.00 0.00 C ATOM 75 CG2 VAL A 17 -2.919 3.411 1.496 1.00 0.00 C ATOM 0 H VAL A 17 -4.434 1.706 4.973 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.535 3.822 4.164 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.360 1.815 2.798 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.218 1.045 1.381 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.563 0.853 3.116 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.305 2.189 2.204 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.771 2.836 0.582 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.754 4.099 1.361 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.015 3.977 1.719 1.00 0.00 H new ATOM 85 N PRO A 18 -4.394 5.501 4.079 1.00 0.00 N ATOM 86 CA PRO A 18 -5.446 6.513 3.980 1.00 0.00 C ATOM 87 C PRO A 18 -6.176 6.422 2.646 1.00 0.00 C ATOM 88 O PRO A 18 -5.552 6.410 1.586 1.00 0.00 O ATOM 89 CB PRO A 18 -4.687 7.831 4.092 1.00 0.00 C ATOM 90 CG PRO A 18 -3.442 7.491 4.840 1.00 0.00 C ATOM 91 CD PRO A 18 -3.095 6.081 4.454 1.00 0.00 C ATOM 0 HA PRO A 18 -6.214 6.396 4.745 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.458 8.241 3.108 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.274 8.582 4.621 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.634 8.175 4.583 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.599 7.573 5.916 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.388 6.054 3.625 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.637 5.539 5.281 1.00 0.00 H new ATOM 99 N ARG A 19 -7.499 6.354 2.708 1.00 0.00 N ATOM 100 CA ARG A 19 -8.317 6.133 1.519 1.00 0.00 C ATOM 101 C ARG A 19 -8.167 7.264 0.510 1.00 0.00 C ATOM 102 O ARG A 19 -8.418 7.075 -0.678 1.00 0.00 O ATOM 103 CB ARG A 19 -9.781 5.955 1.913 1.00 0.00 C ATOM 104 CG ARG A 19 -10.035 4.675 2.692 1.00 0.00 C ATOM 105 CD ARG A 19 -11.428 4.653 3.300 1.00 0.00 C ATOM 106 NE ARG A 19 -12.486 4.751 2.296 1.00 0.00 N ATOM 107 CZ ARG A 19 -13.784 4.787 2.595 1.00 0.00 C ATOM 108 NH1 ARG A 19 -14.176 4.739 3.863 1.00 0.00 N ATOM 109 NH2 ARG A 19 -14.687 4.870 1.627 1.00 0.00 N ATOM 0 H ARG A 19 -8.032 6.449 3.572 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.965 5.221 1.038 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.096 6.808 2.514 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.396 5.954 1.013 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.913 3.817 2.031 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.291 4.577 3.483 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -11.557 3.732 3.868 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.525 5.479 4.005 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.216 4.794 1.313 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.483 4.675 4.609 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -15.170 4.767 4.091 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -14.388 4.906 0.652 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -15.680 4.897 1.857 1.00 0.00 H new ATOM 123 N HIS A 20 -7.749 8.432 0.985 1.00 0.00 N ATOM 124 CA HIS A 20 -7.484 9.567 0.104 1.00 0.00 C ATOM 125 C HIS A 20 -6.123 9.407 -0.567 1.00 0.00 C ATOM 126 O HIS A 20 -5.892 9.898 -1.669 1.00 0.00 O ATOM 127 CB HIS A 20 -7.515 10.885 0.884 1.00 0.00 C ATOM 128 CG HIS A 20 -8.822 11.166 1.559 1.00 0.00 C ATOM 129 ND1 HIS A 20 -8.928 11.428 2.906 1.00 0.00 N ATOM 130 CD2 HIS A 20 -10.080 11.233 1.066 1.00 0.00 C ATOM 131 CE1 HIS A 20 -10.192 11.640 3.214 1.00 0.00 C ATOM 132 NE2 HIS A 20 -10.912 11.529 2.115 1.00 0.00 N ATOM 0 H HIS A 20 -7.586 8.619 1.974 1.00 0.00 H new ATOM 0 HA HIS A 20 -8.265 9.591 -0.656 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -6.726 10.868 1.636 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -7.287 11.704 0.202 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -10.374 11.082 0.038 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -10.573 11.866 4.199 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -11.924 11.645 2.055 1.00 0.00 H new ATOM 141 N SER A 21 -5.227 8.704 0.107 1.00 0.00 N ATOM 142 CA SER A 21 -3.885 8.483 -0.399 1.00 0.00 C ATOM 143 C SER A 21 -3.868 7.307 -1.370 1.00 0.00 C ATOM 144 O SER A 21 -2.989 7.215 -2.226 1.00 0.00 O ATOM 145 CB SER A 21 -2.929 8.234 0.767 1.00 0.00 C ATOM 146 OG SER A 21 -3.036 9.269 1.731 1.00 0.00 O ATOM 0 H SER A 21 -5.409 8.274 1.014 1.00 0.00 H new ATOM 0 HA SER A 21 -3.558 9.371 -0.939 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.155 7.274 1.230 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.905 8.177 0.399 1.00 0.00 H new ATOM 0 HG SER A 21 -2.418 9.092 2.471 1.00 0.00 H new ATOM 152 N VAL A 22 -4.853 6.418 -1.237 1.00 0.00 N ATOM 153 CA VAL A 22 -5.003 5.285 -2.149 1.00 0.00 C ATOM 154 C VAL A 22 -5.090 5.767 -3.595 1.00 0.00 C ATOM 155 O VAL A 22 -4.558 5.132 -4.504 1.00 0.00 O ATOM 156 CB VAL A 22 -6.248 4.437 -1.801 1.00 0.00 C ATOM 157 CG1 VAL A 22 -6.557 3.426 -2.894 1.00 0.00 C ATOM 158 CG2 VAL A 22 -6.031 3.716 -0.487 1.00 0.00 C ATOM 0 H VAL A 22 -5.561 6.462 -0.504 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.121 4.655 -2.035 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.099 5.113 -1.714 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.438 2.847 -2.616 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.748 3.950 -3.831 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.707 2.755 -3.020 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.912 3.121 -0.249 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.163 3.062 -0.570 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.861 4.446 0.305 1.00 0.00 H new ATOM 168 N GLY A 23 -5.728 6.919 -3.790 1.00 0.00 N ATOM 169 CA GLY A 23 -5.839 7.497 -5.117 1.00 0.00 C ATOM 170 C GLY A 23 -4.485 7.756 -5.752 1.00 0.00 C ATOM 171 O GLY A 23 -4.344 7.695 -6.972 1.00 0.00 O ATOM 0 H GLY A 23 -6.171 7.463 -3.049 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.414 6.826 -5.755 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.394 8.433 -5.057 1.00 0.00 H new ATOM 175 N VAL A 24 -3.483 8.031 -4.925 1.00 0.00 N ATOM 176 CA VAL A 24 -2.134 8.286 -5.417 1.00 0.00 C ATOM 177 C VAL A 24 -1.348 6.979 -5.522 1.00 0.00 C ATOM 178 O VAL A 24 -0.543 6.800 -6.437 1.00 0.00 O ATOM 179 CB VAL A 24 -1.377 9.274 -4.503 1.00 0.00 C ATOM 180 CG1 VAL A 24 0.002 9.592 -5.068 1.00 0.00 C ATOM 181 CG2 VAL A 24 -2.186 10.549 -4.316 1.00 0.00 C ATOM 0 H VAL A 24 -3.579 8.083 -3.911 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.225 8.734 -6.406 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.241 8.802 -3.530 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.514 10.290 -4.406 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.583 8.673 -5.147 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.104 10.041 -6.056 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.639 11.235 -3.669 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.353 11.019 -5.285 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -3.146 10.307 -3.859 1.00 0.00 H new ATOM 191 N VAL A 25 -1.600 6.063 -4.588 1.00 0.00 N ATOM 192 CA VAL A 25 -0.943 4.760 -4.593 1.00 0.00 C ATOM 193 C VAL A 25 -1.400 3.953 -5.801 1.00 0.00 C ATOM 194 O VAL A 25 -0.612 3.258 -6.441 1.00 0.00 O ATOM 195 CB VAL A 25 -1.241 3.963 -3.300 1.00 0.00 C ATOM 196 CG1 VAL A 25 -0.493 2.639 -3.287 1.00 0.00 C ATOM 197 CG2 VAL A 25 -0.882 4.780 -2.069 1.00 0.00 C ATOM 0 H VAL A 25 -2.255 6.201 -3.818 1.00 0.00 H new ATOM 0 HA VAL A 25 0.132 4.933 -4.645 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.310 3.752 -3.280 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.722 2.101 -2.367 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.800 2.039 -4.144 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.579 2.826 -3.341 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.100 4.201 -1.172 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.179 5.027 -2.093 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.468 5.699 -2.059 1.00 0.00 H new ATOM 207 N ILE A 26 -2.681 4.064 -6.112 1.00 0.00 N ATOM 208 CA ILE A 26 -3.241 3.423 -7.284 1.00 0.00 C ATOM 209 C ILE A 26 -2.923 4.243 -8.527 1.00 0.00 C ATOM 210 O ILE A 26 -2.504 3.705 -9.555 1.00 0.00 O ATOM 211 CB ILE A 26 -4.774 3.246 -7.150 1.00 0.00 C ATOM 212 CG1 ILE A 26 -5.104 2.276 -6.012 1.00 0.00 C ATOM 213 CG2 ILE A 26 -5.387 2.756 -8.456 1.00 0.00 C ATOM 214 CD1 ILE A 26 -4.512 0.894 -6.211 1.00 0.00 C ATOM 0 H ILE A 26 -3.355 4.597 -5.562 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.791 2.434 -7.374 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.205 4.220 -6.918 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.736 2.690 -5.073 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.187 2.190 -5.920 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.464 2.641 -8.332 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -5.188 3.481 -9.246 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.948 1.795 -8.726 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.784 0.257 -5.369 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.900 0.461 -7.133 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.426 0.969 -6.274 1.00 0.00 H new ATOM 226 N GLY A 27 -3.109 5.549 -8.423 1.00 0.00 N ATOM 227 CA GLY A 27 -2.789 6.431 -9.521 1.00 0.00 C ATOM 228 C GLY A 27 -3.873 6.446 -10.574 1.00 0.00 C ATOM 229 O GLY A 27 -4.770 7.289 -10.541 1.00 0.00 O ATOM 0 H GLY A 27 -3.478 6.014 -7.593 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.639 7.442 -9.141 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.848 6.118 -9.974 1.00 0.00 H new ATOM 233 N ARG A 28 -3.793 5.498 -11.497 1.00 0.00 N ATOM 234 CA ARG A 28 -4.739 5.404 -12.600 1.00 0.00 C ATOM 235 C ARG A 28 -5.212 3.960 -12.774 1.00 0.00 C ATOM 236 O ARG A 28 -6.340 3.625 -12.422 1.00 0.00 O ATOM 237 CB ARG A 28 -4.084 5.940 -13.879 1.00 0.00 C ATOM 238 CG ARG A 28 -4.864 5.673 -15.155 1.00 0.00 C ATOM 239 CD ARG A 28 -4.332 6.511 -16.310 1.00 0.00 C ATOM 240 NE ARG A 28 -2.870 6.475 -16.408 1.00 0.00 N ATOM 241 CZ ARG A 28 -2.143 7.422 -17.000 1.00 0.00 C ATOM 242 NH1 ARG A 28 -2.739 8.444 -17.604 1.00 0.00 N ATOM 243 NH2 ARG A 28 -0.820 7.349 -16.986 1.00 0.00 N ATOM 0 H ARG A 28 -3.074 4.775 -11.503 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.618 6.011 -12.382 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.943 7.016 -13.775 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.093 5.496 -13.976 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.799 4.615 -15.410 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.918 5.898 -14.994 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.764 6.151 -17.244 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.658 7.543 -16.185 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.381 5.679 -15.999 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.757 8.506 -17.616 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.179 9.167 -18.056 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.357 6.567 -16.522 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.264 8.074 -17.439 1.00 0.00 H new ATOM 257 N SER A 29 -4.337 3.104 -13.286 1.00 0.00 N ATOM 258 CA SER A 29 -4.662 1.694 -13.475 1.00 0.00 C ATOM 259 C SER A 29 -3.888 0.837 -12.483 1.00 0.00 C ATOM 260 O SER A 29 -3.334 -0.202 -12.840 1.00 0.00 O ATOM 261 CB SER A 29 -4.314 1.272 -14.902 1.00 0.00 C ATOM 262 OG SER A 29 -5.069 2.003 -15.853 1.00 0.00 O ATOM 0 H SER A 29 -3.394 3.361 -13.579 1.00 0.00 H new ATOM 0 HA SER A 29 -5.729 1.552 -13.305 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.250 1.429 -15.081 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.504 0.206 -15.025 1.00 0.00 H new ATOM 0 HG SER A 29 -4.825 1.714 -16.757 1.00 0.00 H new ATOM 268 N GLY A 30 -3.854 1.276 -11.229 1.00 0.00 N ATOM 269 CA GLY A 30 -2.945 0.674 -10.271 1.00 0.00 C ATOM 270 C GLY A 30 -1.514 0.924 -10.694 1.00 0.00 C ATOM 271 O GLY A 30 -0.596 0.217 -10.297 1.00 0.00 O ATOM 0 H GLY A 30 -4.434 2.031 -10.861 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.119 1.092 -9.279 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.132 -0.398 -10.203 1.00 0.00 H new ATOM 275 N GLU A 31 -1.352 1.978 -11.477 1.00 0.00 N ATOM 276 CA GLU A 31 -0.124 2.271 -12.198 1.00 0.00 C ATOM 277 C GLU A 31 1.048 2.464 -11.243 1.00 0.00 C ATOM 278 O GLU A 31 2.141 1.941 -11.469 1.00 0.00 O ATOM 279 CB GLU A 31 -0.351 3.528 -13.037 1.00 0.00 C ATOM 280 CG GLU A 31 0.510 3.618 -14.281 1.00 0.00 C ATOM 281 CD GLU A 31 0.028 4.708 -15.213 1.00 0.00 C ATOM 282 OE1 GLU A 31 -1.014 4.515 -15.868 1.00 0.00 O ATOM 283 OE2 GLU A 31 0.677 5.771 -15.284 1.00 0.00 O ATOM 0 H GLU A 31 -2.086 2.669 -11.632 1.00 0.00 H new ATOM 0 HA GLU A 31 0.128 1.430 -12.843 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -1.399 3.568 -13.333 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -0.162 4.403 -12.416 1.00 0.00 H new ATOM 0 HG2 GLU A 31 1.544 3.813 -13.996 1.00 0.00 H new ATOM 0 HG3 GLU A 31 0.498 2.661 -14.802 1.00 0.00 H new ATOM 290 N MET A 32 0.812 3.199 -10.169 1.00 0.00 N ATOM 291 CA MET A 32 1.862 3.474 -9.200 1.00 0.00 C ATOM 292 C MET A 32 2.105 2.267 -8.299 1.00 0.00 C ATOM 293 O MET A 32 3.236 1.992 -7.901 1.00 0.00 O ATOM 294 CB MET A 32 1.506 4.701 -8.360 1.00 0.00 C ATOM 295 CG MET A 32 2.605 5.117 -7.395 1.00 0.00 C ATOM 296 SD MET A 32 4.143 5.548 -8.238 1.00 0.00 S ATOM 297 CE MET A 32 5.208 5.896 -6.841 1.00 0.00 C ATOM 0 H MET A 32 -0.092 3.615 -9.946 1.00 0.00 H new ATOM 0 HA MET A 32 2.782 3.679 -9.748 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.284 5.535 -9.026 1.00 0.00 H new ATOM 0 HB3 MET A 32 0.597 4.493 -7.795 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.265 5.971 -6.809 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.795 4.304 -6.694 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.198 6.178 -7.200 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.787 6.714 -6.257 1.00 0.00 H new ATOM 0 HE3 MET A 32 5.288 5.008 -6.215 1.00 0.00 H new ATOM 307 N ILE A 33 1.048 1.527 -7.996 1.00 0.00 N ATOM 308 CA ILE A 33 1.166 0.398 -7.088 1.00 0.00 C ATOM 309 C ILE A 33 1.776 -0.809 -7.798 1.00 0.00 C ATOM 310 O ILE A 33 2.353 -1.688 -7.157 1.00 0.00 O ATOM 311 CB ILE A 33 -0.188 0.017 -6.444 1.00 0.00 C ATOM 312 CG1 ILE A 33 0.052 -0.788 -5.172 1.00 0.00 C ATOM 313 CG2 ILE A 33 -1.062 -0.779 -7.401 1.00 0.00 C ATOM 314 CD1 ILE A 33 -1.217 -1.192 -4.468 1.00 0.00 C ATOM 0 H ILE A 33 0.109 1.686 -8.362 1.00 0.00 H new ATOM 0 HA ILE A 33 1.832 0.709 -6.283 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.714 0.941 -6.202 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.621 -1.684 -5.420 1.00 0.00 H new ATOM 0 HG13 ILE A 33 0.665 -0.200 -4.489 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.004 -1.028 -6.912 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.262 -0.184 -8.292 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.548 -1.697 -7.686 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -0.970 -1.761 -3.572 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.778 -0.300 -4.188 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.822 -1.807 -5.134 1.00 0.00 H new ATOM 326 N LYS A 34 1.649 -0.850 -9.124 1.00 0.00 N ATOM 327 CA LYS A 34 2.347 -1.856 -9.919 1.00 0.00 C ATOM 328 C LYS A 34 3.843 -1.652 -9.770 1.00 0.00 C ATOM 329 O LYS A 34 4.601 -2.608 -9.721 1.00 0.00 O ATOM 330 CB LYS A 34 1.978 -1.765 -11.406 1.00 0.00 C ATOM 331 CG LYS A 34 0.531 -2.101 -11.739 1.00 0.00 C ATOM 332 CD LYS A 34 0.171 -3.533 -11.374 1.00 0.00 C ATOM 333 CE LYS A 34 -1.189 -3.914 -11.942 1.00 0.00 C ATOM 334 NZ LYS A 34 -1.555 -5.326 -11.645 1.00 0.00 N ATOM 0 H LYS A 34 1.074 -0.204 -9.665 1.00 0.00 H new ATOM 0 HA LYS A 34 2.049 -2.840 -9.556 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.188 -0.754 -11.754 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.628 -2.437 -11.966 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.130 -1.416 -11.208 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.361 -1.946 -12.804 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.933 -4.212 -11.757 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.161 -3.644 -10.290 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -1.950 -3.251 -11.531 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.184 -3.763 -13.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -2.488 -5.536 -12.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.845 -5.963 -12.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.587 -5.467 -10.615 1.00 0.00 H new ATOM 348 N LYS A 35 4.249 -0.388 -9.687 1.00 0.00 N ATOM 349 CA LYS A 35 5.648 -0.034 -9.492 1.00 0.00 C ATOM 350 C LYS A 35 6.149 -0.557 -8.149 1.00 0.00 C ATOM 351 O LYS A 35 7.237 -1.120 -8.056 1.00 0.00 O ATOM 352 CB LYS A 35 5.822 1.486 -9.567 1.00 0.00 C ATOM 353 CG LYS A 35 7.249 1.963 -9.332 1.00 0.00 C ATOM 354 CD LYS A 35 8.189 1.513 -10.440 1.00 0.00 C ATOM 355 CE LYS A 35 7.831 2.150 -11.776 1.00 0.00 C ATOM 356 NZ LYS A 35 8.767 1.740 -12.856 1.00 0.00 N ATOM 0 H LYS A 35 3.621 0.413 -9.753 1.00 0.00 H new ATOM 0 HA LYS A 35 6.237 -0.496 -10.284 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.492 1.830 -10.547 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.169 1.952 -8.829 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.261 3.051 -9.265 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.606 1.581 -8.376 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.214 1.773 -10.176 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.150 0.428 -10.532 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.814 1.869 -12.051 1.00 0.00 H new ATOM 0 HE3 LYS A 35 7.846 3.235 -11.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 8.488 2.195 -13.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.734 2.031 -12.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.735 0.707 -12.970 1.00 0.00 H new ATOM 370 N ILE A 36 5.338 -0.374 -7.117 1.00 0.00 N ATOM 371 CA ILE A 36 5.679 -0.837 -5.779 1.00 0.00 C ATOM 372 C ILE A 36 5.781 -2.360 -5.751 1.00 0.00 C ATOM 373 O ILE A 36 6.788 -2.920 -5.315 1.00 0.00 O ATOM 374 CB ILE A 36 4.634 -0.373 -4.740 1.00 0.00 C ATOM 375 CG1 ILE A 36 4.504 1.153 -4.762 1.00 0.00 C ATOM 376 CG2 ILE A 36 5.015 -0.859 -3.346 1.00 0.00 C ATOM 377 CD1 ILE A 36 3.433 1.692 -3.837 1.00 0.00 C ATOM 0 H ILE A 36 4.434 0.094 -7.181 1.00 0.00 H new ATOM 0 HA ILE A 36 6.644 -0.403 -5.518 1.00 0.00 H new ATOM 0 HB ILE A 36 3.668 -0.806 -5.001 1.00 0.00 H new ATOM 0 HG12 ILE A 36 5.463 1.593 -4.487 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.286 1.474 -5.780 1.00 0.00 H new ATOM 0 HG21 ILE A 36 4.268 -0.523 -2.627 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.060 -1.948 -3.340 1.00 0.00 H new ATOM 0 HG23 ILE A 36 5.989 -0.454 -3.073 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.403 2.779 -3.910 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.465 1.282 -4.124 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.660 1.403 -2.811 1.00 0.00 H new ATOM 389 N GLN A 37 4.737 -3.021 -6.241 1.00 0.00 N ATOM 390 CA GLN A 37 4.698 -4.467 -6.307 1.00 0.00 C ATOM 391 C GLN A 37 5.810 -5.014 -7.205 1.00 0.00 C ATOM 392 O GLN A 37 6.288 -6.130 -7.008 1.00 0.00 O ATOM 393 CB GLN A 37 3.316 -4.906 -6.797 1.00 0.00 C ATOM 394 CG GLN A 37 2.246 -4.796 -5.723 1.00 0.00 C ATOM 395 CD GLN A 37 0.862 -5.179 -6.208 1.00 0.00 C ATOM 396 OE1 GLN A 37 0.468 -6.341 -6.143 1.00 0.00 O ATOM 397 NE2 GLN A 37 0.108 -4.200 -6.678 1.00 0.00 N ATOM 0 H GLN A 37 3.899 -2.565 -6.601 1.00 0.00 H new ATOM 0 HA GLN A 37 4.871 -4.876 -5.312 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.029 -4.296 -7.653 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.370 -5.938 -7.145 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.518 -5.435 -4.883 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.221 -3.772 -5.349 1.00 0.00 H new ATOM 0 HE21 GLN A 37 0.473 -3.248 -6.715 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -0.839 -4.397 -7.003 1.00 0.00 H new ATOM 406 N ASN A 38 6.230 -4.214 -8.174 1.00 0.00 N ATOM 407 CA ASN A 38 7.322 -4.582 -9.069 1.00 0.00 C ATOM 408 C ASN A 38 8.669 -4.459 -8.364 1.00 0.00 C ATOM 409 O ASN A 38 9.473 -5.392 -8.384 1.00 0.00 O ATOM 410 CB ASN A 38 7.294 -3.699 -10.324 1.00 0.00 C ATOM 411 CG ASN A 38 8.469 -3.930 -11.261 1.00 0.00 C ATOM 412 OD1 ASN A 38 9.044 -5.017 -11.308 1.00 0.00 O ATOM 413 ND2 ASN A 38 8.817 -2.910 -12.031 1.00 0.00 N ATOM 0 H ASN A 38 5.827 -3.296 -8.363 1.00 0.00 H new ATOM 0 HA ASN A 38 7.189 -5.623 -9.365 1.00 0.00 H new ATOM 0 HB2 ASN A 38 6.367 -3.883 -10.866 1.00 0.00 H new ATOM 0 HB3 ASN A 38 7.283 -2.652 -10.021 1.00 0.00 H new ATOM 0 HD21 ASN A 38 9.587 -3.010 -12.693 1.00 0.00 H new ATOM 0 HD22 ASN A 38 8.315 -2.025 -11.962 1.00 0.00 H new ATOM 420 N ASP A 39 8.900 -3.322 -7.718 1.00 0.00 N ATOM 421 CA ASP A 39 10.188 -3.046 -7.094 1.00 0.00 C ATOM 422 C ASP A 39 10.424 -3.945 -5.890 1.00 0.00 C ATOM 423 O ASP A 39 11.517 -4.481 -5.704 1.00 0.00 O ATOM 424 CB ASP A 39 10.269 -1.583 -6.664 1.00 0.00 C ATOM 425 CG ASP A 39 11.581 -1.263 -5.979 1.00 0.00 C ATOM 426 OD1 ASP A 39 12.611 -1.156 -6.678 1.00 0.00 O ATOM 427 OD2 ASP A 39 11.589 -1.119 -4.741 1.00 0.00 O ATOM 0 H ASP A 39 8.212 -2.576 -7.613 1.00 0.00 H new ATOM 0 HA ASP A 39 10.962 -3.250 -7.834 1.00 0.00 H new ATOM 0 HB2 ASP A 39 10.151 -0.942 -7.537 1.00 0.00 H new ATOM 0 HB3 ASP A 39 9.443 -1.358 -5.989 1.00 0.00 H new ATOM 432 N ALA A 40 9.396 -4.110 -5.073 1.00 0.00 N ATOM 433 CA ALA A 40 9.516 -4.909 -3.864 1.00 0.00 C ATOM 434 C ALA A 40 9.272 -6.386 -4.143 1.00 0.00 C ATOM 435 O ALA A 40 9.646 -7.246 -3.350 1.00 0.00 O ATOM 436 CB ALA A 40 8.560 -4.403 -2.795 1.00 0.00 C ATOM 0 H ALA A 40 8.473 -3.703 -5.224 1.00 0.00 H new ATOM 0 HA ALA A 40 10.538 -4.806 -3.499 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.663 -5.012 -1.897 1.00 0.00 H new ATOM 0 HB2 ALA A 40 8.795 -3.365 -2.558 1.00 0.00 H new ATOM 0 HB3 ALA A 40 7.536 -4.468 -3.162 1.00 0.00 H new ATOM 442 N GLY A 41 8.652 -6.674 -5.281 1.00 0.00 N ATOM 443 CA GLY A 41 8.347 -8.049 -5.633 1.00 0.00 C ATOM 444 C GLY A 41 7.247 -8.620 -4.764 1.00 0.00 C ATOM 445 O GLY A 41 7.229 -9.816 -4.471 1.00 0.00 O ATOM 0 H GLY A 41 8.355 -5.980 -5.967 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.046 -8.098 -6.680 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.245 -8.658 -5.530 1.00 0.00 H new ATOM 449 N VAL A 42 6.321 -7.760 -4.363 1.00 0.00 N ATOM 450 CA VAL A 42 5.278 -8.129 -3.415 1.00 0.00 C ATOM 451 C VAL A 42 3.905 -8.107 -4.061 1.00 0.00 C ATOM 452 O VAL A 42 3.759 -7.821 -5.249 1.00 0.00 O ATOM 453 CB VAL A 42 5.241 -7.165 -2.205 1.00 0.00 C ATOM 454 CG1 VAL A 42 6.564 -7.169 -1.462 1.00 0.00 C ATOM 455 CG2 VAL A 42 4.885 -5.750 -2.653 1.00 0.00 C ATOM 0 H VAL A 42 6.271 -6.793 -4.683 1.00 0.00 H new ATOM 0 HA VAL A 42 5.519 -9.138 -3.081 1.00 0.00 H new ATOM 0 HB VAL A 42 4.468 -7.517 -1.522 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.509 -6.483 -0.617 1.00 0.00 H new ATOM 0 HG12 VAL A 42 6.775 -8.175 -1.099 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.360 -6.852 -2.135 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.864 -5.088 -1.787 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.631 -5.395 -3.363 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.904 -5.755 -3.129 1.00 0.00 H new ATOM 465 N ARG A 43 2.908 -8.422 -3.257 1.00 0.00 N ATOM 466 CA ARG A 43 1.523 -8.248 -3.635 1.00 0.00 C ATOM 467 C ARG A 43 0.842 -7.357 -2.614 1.00 0.00 C ATOM 468 O ARG A 43 1.035 -7.526 -1.410 1.00 0.00 O ATOM 469 CB ARG A 43 0.801 -9.595 -3.703 1.00 0.00 C ATOM 470 CG ARG A 43 -0.692 -9.473 -3.975 1.00 0.00 C ATOM 471 CD ARG A 43 -0.952 -8.931 -5.370 1.00 0.00 C ATOM 472 NE ARG A 43 -2.378 -8.816 -5.662 1.00 0.00 N ATOM 473 CZ ARG A 43 -2.863 -8.242 -6.761 1.00 0.00 C ATOM 474 NH1 ARG A 43 -2.035 -7.698 -7.645 1.00 0.00 N ATOM 475 NH2 ARG A 43 -4.173 -8.197 -6.971 1.00 0.00 N ATOM 0 H ARG A 43 3.038 -8.807 -2.321 1.00 0.00 H new ATOM 0 HA ARG A 43 1.482 -7.789 -4.623 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.256 -10.203 -4.485 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.948 -10.125 -2.762 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.165 -10.449 -3.867 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.147 -8.814 -3.235 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -0.483 -7.952 -5.471 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.484 -9.586 -6.105 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.040 -9.197 -4.986 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.028 -7.720 -7.482 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -2.406 -7.258 -8.487 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -4.813 -8.603 -6.289 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -4.539 -7.756 -7.815 1.00 0.00 H new ATOM 489 N ILE A 44 0.067 -6.408 -3.098 1.00 0.00 N ATOM 490 CA ILE A 44 -0.666 -5.512 -2.228 1.00 0.00 C ATOM 491 C ILE A 44 -2.165 -5.702 -2.427 1.00 0.00 C ATOM 492 O ILE A 44 -2.715 -5.346 -3.470 1.00 0.00 O ATOM 493 CB ILE A 44 -0.272 -4.045 -2.496 1.00 0.00 C ATOM 494 CG1 ILE A 44 1.215 -3.841 -2.187 1.00 0.00 C ATOM 495 CG2 ILE A 44 -1.126 -3.095 -1.667 1.00 0.00 C ATOM 496 CD1 ILE A 44 1.777 -2.539 -2.710 1.00 0.00 C ATOM 0 H ILE A 44 -0.072 -6.237 -4.094 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.413 -5.749 -1.195 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.448 -3.823 -3.548 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.360 -3.880 -1.107 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.782 -4.668 -2.615 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.830 -2.066 -1.873 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -2.176 -3.229 -1.927 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.984 -3.309 -0.608 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.834 -2.469 -2.451 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.666 -2.504 -3.794 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.238 -1.704 -2.263 1.00 0.00 H new ATOM 508 N GLN A 45 -2.811 -6.287 -1.430 1.00 0.00 N ATOM 509 CA GLN A 45 -4.245 -6.538 -1.478 1.00 0.00 C ATOM 510 C GLN A 45 -5.008 -5.442 -0.753 1.00 0.00 C ATOM 511 O GLN A 45 -4.974 -5.371 0.472 1.00 0.00 O ATOM 512 CB GLN A 45 -4.573 -7.883 -0.821 1.00 0.00 C ATOM 513 CG GLN A 45 -4.019 -9.099 -1.547 1.00 0.00 C ATOM 514 CD GLN A 45 -4.661 -9.322 -2.902 1.00 0.00 C ATOM 515 OE1 GLN A 45 -4.041 -9.870 -3.813 1.00 0.00 O ATOM 516 NE2 GLN A 45 -5.907 -8.909 -3.043 1.00 0.00 N ATOM 0 H GLN A 45 -2.361 -6.600 -0.570 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.545 -6.556 -2.526 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.186 -7.878 0.198 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.656 -7.982 -0.750 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -2.943 -8.980 -1.676 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -4.170 -9.984 -0.929 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -6.386 -8.459 -2.263 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -6.390 -9.040 -3.932 1.00 0.00 H new ATOM 525 N PHE A 46 -5.690 -4.588 -1.491 1.00 0.00 N ATOM 526 CA PHE A 46 -6.537 -3.588 -0.868 1.00 0.00 C ATOM 527 C PHE A 46 -7.785 -4.246 -0.315 1.00 0.00 C ATOM 528 O PHE A 46 -8.634 -4.733 -1.065 1.00 0.00 O ATOM 529 CB PHE A 46 -6.909 -2.478 -1.847 1.00 0.00 C ATOM 530 CG PHE A 46 -5.857 -1.419 -1.967 1.00 0.00 C ATOM 531 CD1 PHE A 46 -5.625 -0.541 -0.920 1.00 0.00 C ATOM 532 CD2 PHE A 46 -5.100 -1.300 -3.114 1.00 0.00 C ATOM 533 CE1 PHE A 46 -4.658 0.437 -1.020 1.00 0.00 C ATOM 534 CE2 PHE A 46 -4.131 -0.324 -3.217 1.00 0.00 C ATOM 535 CZ PHE A 46 -3.909 0.547 -2.170 1.00 0.00 C ATOM 0 H PHE A 46 -5.676 -4.565 -2.511 1.00 0.00 H new ATOM 0 HA PHE A 46 -5.978 -3.130 -0.052 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.089 -2.914 -2.829 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -7.844 -2.018 -1.526 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -6.209 -0.624 -0.015 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.268 -1.977 -3.939 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.488 1.116 -0.197 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -3.544 -0.241 -4.120 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.151 1.312 -2.252 1.00 0.00 H new ATOM 545 N LYS A 47 -7.885 -4.279 0.999 1.00 0.00 N ATOM 546 CA LYS A 47 -8.988 -4.940 1.647 1.00 0.00 C ATOM 547 C LYS A 47 -10.088 -3.958 2.002 1.00 0.00 C ATOM 548 O LYS A 47 -9.826 -2.838 2.439 1.00 0.00 O ATOM 549 CB LYS A 47 -8.534 -5.632 2.932 1.00 0.00 C ATOM 550 CG LYS A 47 -7.367 -6.589 2.769 1.00 0.00 C ATOM 551 CD LYS A 47 -7.259 -7.524 3.966 1.00 0.00 C ATOM 552 CE LYS A 47 -7.342 -6.772 5.284 1.00 0.00 C ATOM 553 NZ LYS A 47 -7.514 -7.696 6.432 1.00 0.00 N ATOM 0 H LYS A 47 -7.211 -3.853 1.636 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.369 -5.678 0.942 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -8.259 -4.869 3.660 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.379 -6.181 3.349 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -7.495 -7.172 1.857 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.441 -6.024 2.659 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -8.057 -8.265 3.920 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.316 -8.068 3.917 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.436 -6.182 5.424 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -8.177 -6.072 5.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.190 -7.287 7.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.875 -8.610 6.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.598 -7.840 6.902 1.00 0.00 H new ATOM 650 N GLU A 55 -9.129 5.248 6.869 1.00 0.00 N ATOM 651 CA GLU A 55 -7.986 4.462 6.440 1.00 0.00 C ATOM 652 C GLU A 55 -8.408 3.069 5.999 1.00 0.00 C ATOM 653 O GLU A 55 -9.276 2.437 6.605 1.00 0.00 O ATOM 654 CB GLU A 55 -6.952 4.380 7.564 1.00 0.00 C ATOM 655 CG GLU A 55 -6.416 5.739 7.978 1.00 0.00 C ATOM 656 CD GLU A 55 -5.487 5.673 9.170 1.00 0.00 C ATOM 657 OE1 GLU A 55 -5.981 5.749 10.316 1.00 0.00 O ATOM 658 OE2 GLU A 55 -4.261 5.576 8.972 1.00 0.00 O ATOM 0 HA GLU A 55 -7.535 4.959 5.581 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -7.402 3.894 8.430 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -6.122 3.751 7.242 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -5.886 6.186 7.137 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.253 6.397 8.213 1.00 0.00 H new ATOM 665 N LYS A 56 -7.792 2.621 4.924 1.00 0.00 N ATOM 666 CA LYS A 56 -8.026 1.303 4.370 1.00 0.00 C ATOM 667 C LYS A 56 -6.900 0.391 4.818 1.00 0.00 C ATOM 668 O LYS A 56 -5.923 0.861 5.390 1.00 0.00 O ATOM 669 CB LYS A 56 -8.041 1.396 2.840 1.00 0.00 C ATOM 670 CG LYS A 56 -8.781 0.264 2.146 1.00 0.00 C ATOM 671 CD LYS A 56 -8.851 0.496 0.646 1.00 0.00 C ATOM 672 CE LYS A 56 -9.453 -0.690 -0.084 1.00 0.00 C ATOM 673 NZ LYS A 56 -10.831 -0.996 0.380 1.00 0.00 N ATOM 0 H LYS A 56 -7.106 3.169 4.404 1.00 0.00 H new ATOM 0 HA LYS A 56 -8.982 0.908 4.713 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -8.498 2.343 2.551 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -7.012 1.415 2.480 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -8.278 -0.682 2.348 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -9.789 0.181 2.552 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -9.446 1.386 0.444 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -7.849 0.688 0.262 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -9.469 -0.485 -1.154 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -8.819 -1.565 0.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -11.356 -1.473 -0.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -10.787 -1.618 1.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -11.316 -0.112 0.634 1.00 0.00 H new ATOM 687 N ILE A 57 -7.022 -0.897 4.578 1.00 0.00 N ATOM 688 CA ILE A 57 -5.939 -1.805 4.895 1.00 0.00 C ATOM 689 C ILE A 57 -5.349 -2.417 3.637 1.00 0.00 C ATOM 690 O ILE A 57 -6.036 -3.102 2.874 1.00 0.00 O ATOM 691 CB ILE A 57 -6.381 -2.926 5.854 1.00 0.00 C ATOM 692 CG1 ILE A 57 -6.821 -2.332 7.195 1.00 0.00 C ATOM 693 CG2 ILE A 57 -5.259 -3.933 6.057 1.00 0.00 C ATOM 694 CD1 ILE A 57 -5.751 -1.500 7.871 1.00 0.00 C ATOM 0 H ILE A 57 -7.848 -1.335 4.170 1.00 0.00 H new ATOM 0 HA ILE A 57 -5.176 -1.210 5.397 1.00 0.00 H new ATOM 0 HB ILE A 57 -7.229 -3.448 5.410 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -7.704 -1.713 7.036 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -7.115 -3.142 7.862 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -5.592 -4.716 6.738 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -4.990 -4.376 5.098 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -4.390 -3.429 6.481 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.134 -1.112 8.815 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -4.875 -2.120 8.062 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -5.473 -0.669 7.223 1.00 0.00 H new ATOM 706 N ALA A 58 -4.078 -2.135 3.418 1.00 0.00 N ATOM 707 CA ALA A 58 -3.321 -2.765 2.362 1.00 0.00 C ATOM 708 C ALA A 58 -2.730 -4.059 2.901 1.00 0.00 C ATOM 709 O ALA A 58 -2.187 -4.077 4.002 1.00 0.00 O ATOM 710 CB ALA A 58 -2.217 -1.833 1.885 1.00 0.00 C ATOM 0 H ALA A 58 -3.545 -1.462 3.969 1.00 0.00 H new ATOM 0 HA ALA A 58 -3.969 -2.983 1.513 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -1.651 -2.317 1.089 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -2.658 -0.910 1.508 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.550 -1.604 2.716 1.00 0.00 H new ATOM 716 N HIS A 59 -2.841 -5.145 2.162 1.00 0.00 N ATOM 717 CA HIS A 59 -2.348 -6.412 2.656 1.00 0.00 C ATOM 718 C HIS A 59 -1.147 -6.837 1.836 1.00 0.00 C ATOM 719 O HIS A 59 -1.289 -7.322 0.714 1.00 0.00 O ATOM 720 CB HIS A 59 -3.451 -7.476 2.609 1.00 0.00 C ATOM 721 CG HIS A 59 -3.159 -8.679 3.452 1.00 0.00 C ATOM 722 ND1 HIS A 59 -3.417 -8.729 4.803 1.00 0.00 N ATOM 723 CD2 HIS A 59 -2.629 -9.882 3.130 1.00 0.00 C ATOM 724 CE1 HIS A 59 -3.059 -9.903 5.277 1.00 0.00 C ATOM 725 NE2 HIS A 59 -2.577 -10.625 4.284 1.00 0.00 N ATOM 0 H HIS A 59 -3.261 -5.176 1.233 1.00 0.00 H new ATOM 0 HA HIS A 59 -2.043 -6.300 3.697 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -4.389 -7.030 2.940 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -3.595 -7.793 1.576 1.00 0.00 H new ATOM 0 HD1 HIS A 59 -3.823 -7.972 5.353 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -2.307 -10.199 2.149 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -3.145 -10.222 6.305 1.00 0.00 H new ATOM 734 N ILE A 60 0.029 -6.640 2.403 1.00 0.00 N ATOM 735 CA ILE A 60 1.271 -6.946 1.718 1.00 0.00 C ATOM 736 C ILE A 60 1.650 -8.384 2.001 1.00 0.00 C ATOM 737 O ILE A 60 1.473 -8.860 3.123 1.00 0.00 O ATOM 738 CB ILE A 60 2.406 -6.007 2.173 1.00 0.00 C ATOM 739 CG1 ILE A 60 1.932 -4.551 2.125 1.00 0.00 C ATOM 740 CG2 ILE A 60 3.635 -6.201 1.295 1.00 0.00 C ATOM 741 CD1 ILE A 60 2.967 -3.565 2.609 1.00 0.00 C ATOM 0 H ILE A 60 0.150 -6.266 3.344 1.00 0.00 H new ATOM 0 HA ILE A 60 1.125 -6.800 0.648 1.00 0.00 H new ATOM 0 HB ILE A 60 2.677 -6.250 3.200 1.00 0.00 H new ATOM 0 HG12 ILE A 60 1.654 -4.301 1.101 1.00 0.00 H new ATOM 0 HG13 ILE A 60 1.033 -4.450 2.733 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.429 -5.532 1.627 1.00 0.00 H new ATOM 0 HG22 ILE A 60 3.976 -7.234 1.369 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.381 -5.977 0.259 1.00 0.00 H new ATOM 0 HD11 ILE A 60 2.564 -2.554 2.547 1.00 0.00 H new ATOM 0 HD12 ILE A 60 3.227 -3.789 3.643 1.00 0.00 H new ATOM 0 HD13 ILE A 60 3.859 -3.638 1.986 1.00 0.00 H new ATOM 753 N MET A 61 2.148 -9.080 0.992 1.00 0.00 N ATOM 754 CA MET A 61 2.390 -10.507 1.120 1.00 0.00 C ATOM 755 C MET A 61 3.688 -10.919 0.457 1.00 0.00 C ATOM 756 O MET A 61 4.183 -10.243 -0.449 1.00 0.00 O ATOM 757 CB MET A 61 1.233 -11.310 0.530 1.00 0.00 C ATOM 758 CG MET A 61 -0.066 -11.154 1.303 1.00 0.00 C ATOM 759 SD MET A 61 -1.347 -12.313 0.775 1.00 0.00 S ATOM 760 CE MET A 61 -1.455 -11.911 -0.965 1.00 0.00 C ATOM 0 H MET A 61 2.391 -8.685 0.084 1.00 0.00 H new ATOM 0 HA MET A 61 2.469 -10.722 2.186 1.00 0.00 H new ATOM 0 HB2 MET A 61 1.073 -10.998 -0.502 1.00 0.00 H new ATOM 0 HB3 MET A 61 1.508 -12.364 0.505 1.00 0.00 H new ATOM 0 HG2 MET A 61 0.131 -11.298 2.365 1.00 0.00 H new ATOM 0 HG3 MET A 61 -0.434 -10.135 1.182 1.00 0.00 H new ATOM 0 HE1 MET A 61 -2.350 -12.366 -1.389 1.00 0.00 H new ATOM 0 HE2 MET A 61 -1.506 -10.829 -1.086 1.00 0.00 H new ATOM 0 HE3 MET A 61 -0.574 -12.292 -1.482 1.00 0.00 H new ATOM 770 N GLY A 62 4.227 -12.038 0.917 1.00 0.00 N ATOM 771 CA GLY A 62 5.468 -12.544 0.386 1.00 0.00 C ATOM 772 C GLY A 62 6.431 -12.909 1.495 1.00 0.00 C ATOM 773 O GLY A 62 6.085 -13.682 2.389 1.00 0.00 O ATOM 0 H GLY A 62 3.818 -12.608 1.658 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.272 -13.421 -0.231 1.00 0.00 H new ATOM 0 HA3 GLY A 62 5.922 -11.794 -0.261 1.00 0.00 H new ATOM 777 N PRO A 63 7.653 -12.370 1.464 1.00 0.00 N ATOM 778 CA PRO A 63 8.638 -12.553 2.531 1.00 0.00 C ATOM 779 C PRO A 63 8.348 -11.646 3.726 1.00 0.00 C ATOM 780 O PRO A 63 8.008 -10.478 3.535 1.00 0.00 O ATOM 781 CB PRO A 63 9.966 -12.148 1.872 1.00 0.00 C ATOM 782 CG PRO A 63 9.648 -11.914 0.427 1.00 0.00 C ATOM 783 CD PRO A 63 8.195 -11.550 0.385 1.00 0.00 C ATOM 0 HA PRO A 63 8.637 -13.571 2.920 1.00 0.00 H new ATOM 0 HB2 PRO A 63 10.374 -11.249 2.334 1.00 0.00 H new ATOM 0 HB3 PRO A 63 10.715 -12.932 1.986 1.00 0.00 H new ATOM 0 HG2 PRO A 63 10.264 -11.115 0.015 1.00 0.00 H new ATOM 0 HG3 PRO A 63 9.845 -12.807 -0.167 1.00 0.00 H new ATOM 0 HD2 PRO A 63 8.034 -10.486 0.559 1.00 0.00 H new ATOM 0 HD3 PRO A 63 7.741 -11.788 -0.577 1.00 0.00 H new ATOM 791 N PRO A 64 8.468 -12.155 4.963 1.00 0.00 N ATOM 792 CA PRO A 64 8.159 -11.379 6.177 1.00 0.00 C ATOM 793 C PRO A 64 8.872 -10.027 6.222 1.00 0.00 C ATOM 794 O PRO A 64 8.241 -8.990 6.445 1.00 0.00 O ATOM 795 CB PRO A 64 8.651 -12.287 7.306 1.00 0.00 C ATOM 796 CG PRO A 64 8.562 -13.661 6.742 1.00 0.00 C ATOM 797 CD PRO A 64 8.896 -13.529 5.282 1.00 0.00 C ATOM 0 HA PRO A 64 7.100 -11.129 6.237 1.00 0.00 H new ATOM 0 HB2 PRO A 64 9.673 -12.042 7.596 1.00 0.00 H new ATOM 0 HB3 PRO A 64 8.033 -12.183 8.198 1.00 0.00 H new ATOM 0 HG2 PRO A 64 9.258 -14.335 7.243 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.563 -14.075 6.878 1.00 0.00 H new ATOM 0 HD2 PRO A 64 9.961 -13.672 5.098 1.00 0.00 H new ATOM 0 HD3 PRO A 64 8.366 -14.266 4.679 1.00 0.00 H new ATOM 805 N ASP A 65 10.179 -10.033 5.977 1.00 0.00 N ATOM 806 CA ASP A 65 10.956 -8.796 5.971 1.00 0.00 C ATOM 807 C ASP A 65 10.549 -7.916 4.799 1.00 0.00 C ATOM 808 O ASP A 65 10.461 -6.694 4.920 1.00 0.00 O ATOM 809 CB ASP A 65 12.456 -9.082 5.889 1.00 0.00 C ATOM 810 CG ASP A 65 13.280 -7.809 5.774 1.00 0.00 C ATOM 811 OD1 ASP A 65 13.505 -7.340 4.636 1.00 0.00 O ATOM 812 OD2 ASP A 65 13.707 -7.273 6.819 1.00 0.00 O ATOM 0 H ASP A 65 10.720 -10.875 5.781 1.00 0.00 H new ATOM 0 HA ASP A 65 10.749 -8.277 6.907 1.00 0.00 H new ATOM 0 HB2 ASP A 65 12.767 -9.635 6.775 1.00 0.00 H new ATOM 0 HB3 ASP A 65 12.656 -9.720 5.028 1.00 0.00 H new ATOM 817 N ARG A 66 10.292 -8.550 3.663 1.00 0.00 N ATOM 818 CA ARG A 66 9.892 -7.836 2.464 1.00 0.00 C ATOM 819 C ARG A 66 8.551 -7.143 2.671 1.00 0.00 C ATOM 820 O ARG A 66 8.282 -6.114 2.065 1.00 0.00 O ATOM 821 CB ARG A 66 9.818 -8.806 1.290 1.00 0.00 C ATOM 822 CG ARG A 66 9.423 -8.169 -0.027 1.00 0.00 C ATOM 823 CD ARG A 66 10.412 -7.095 -0.430 1.00 0.00 C ATOM 824 NE ARG A 66 11.745 -7.643 -0.689 1.00 0.00 N ATOM 825 CZ ARG A 66 12.841 -6.904 -0.861 1.00 0.00 C ATOM 826 NH1 ARG A 66 12.777 -5.581 -0.789 1.00 0.00 N ATOM 827 NH2 ARG A 66 14.006 -7.488 -1.113 1.00 0.00 N ATOM 0 H ARG A 66 10.355 -9.562 3.549 1.00 0.00 H new ATOM 0 HA ARG A 66 10.636 -7.070 2.246 1.00 0.00 H new ATOM 0 HB2 ARG A 66 10.789 -9.286 1.170 1.00 0.00 H new ATOM 0 HB3 ARG A 66 9.101 -9.592 1.529 1.00 0.00 H new ATOM 0 HG2 ARG A 66 9.373 -8.932 -0.804 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.426 -7.736 0.059 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.050 -6.586 -1.323 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.475 -6.346 0.360 1.00 0.00 H new ATOM 0 HE ARG A 66 11.841 -8.657 -0.741 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.885 -5.123 -0.601 1.00 0.00 H new ATOM 0 HH12 ARG A 66 13.620 -5.022 -0.922 1.00 0.00 H new ATOM 0 HH21 ARG A 66 14.064 -8.504 -1.175 1.00 0.00 H new ATOM 0 HH22 ARG A 66 14.843 -6.920 -1.244 1.00 0.00 H new ATOM 841 N CYS A 67 7.715 -7.713 3.529 1.00 0.00 N ATOM 842 CA CYS A 67 6.450 -7.088 3.879 1.00 0.00 C ATOM 843 C CYS A 67 6.703 -5.748 4.561 1.00 0.00 C ATOM 844 O CYS A 67 6.097 -4.744 4.206 1.00 0.00 O ATOM 845 CB CYS A 67 5.624 -8.002 4.787 1.00 0.00 C ATOM 846 SG CYS A 67 5.206 -9.599 4.047 1.00 0.00 S ATOM 0 H CYS A 67 7.891 -8.604 3.993 1.00 0.00 H new ATOM 0 HA CYS A 67 5.882 -6.918 2.964 1.00 0.00 H new ATOM 0 HB2 CYS A 67 6.177 -8.175 5.710 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.702 -7.488 5.060 1.00 0.00 H new ATOM 0 HG CYS A 67 6.280 -10.146 3.560 1.00 0.00 H new ATOM 852 N GLU A 68 7.627 -5.733 5.517 1.00 0.00 N ATOM 853 CA GLU A 68 7.989 -4.500 6.211 1.00 0.00 C ATOM 854 C GLU A 68 8.671 -3.535 5.251 1.00 0.00 C ATOM 855 O GLU A 68 8.458 -2.323 5.306 1.00 0.00 O ATOM 856 CB GLU A 68 8.915 -4.798 7.390 1.00 0.00 C ATOM 857 CG GLU A 68 8.320 -5.748 8.412 1.00 0.00 C ATOM 858 CD GLU A 68 9.190 -5.887 9.642 1.00 0.00 C ATOM 859 OE1 GLU A 68 10.226 -6.575 9.573 1.00 0.00 O ATOM 860 OE2 GLU A 68 8.837 -5.299 10.687 1.00 0.00 O ATOM 0 H GLU A 68 8.138 -6.559 5.829 1.00 0.00 H new ATOM 0 HA GLU A 68 7.076 -4.041 6.590 1.00 0.00 H new ATOM 0 HB2 GLU A 68 9.845 -5.223 7.011 1.00 0.00 H new ATOM 0 HB3 GLU A 68 9.171 -3.861 7.885 1.00 0.00 H new ATOM 0 HG2 GLU A 68 7.333 -5.390 8.706 1.00 0.00 H new ATOM 0 HG3 GLU A 68 8.181 -6.728 7.956 1.00 0.00 H new ATOM 867 N HIS A 69 9.491 -4.086 4.364 1.00 0.00 N ATOM 868 CA HIS A 69 10.185 -3.292 3.361 1.00 0.00 C ATOM 869 C HIS A 69 9.202 -2.626 2.407 1.00 0.00 C ATOM 870 O HIS A 69 9.339 -1.446 2.082 1.00 0.00 O ATOM 871 CB HIS A 69 11.180 -4.160 2.587 1.00 0.00 C ATOM 872 CG HIS A 69 12.595 -3.913 2.994 1.00 0.00 C ATOM 873 ND1 HIS A 69 13.358 -4.816 3.703 1.00 0.00 N ATOM 874 CD2 HIS A 69 13.379 -2.833 2.797 1.00 0.00 C ATOM 875 CE1 HIS A 69 14.549 -4.297 3.927 1.00 0.00 C ATOM 876 NE2 HIS A 69 14.590 -3.093 3.387 1.00 0.00 N ATOM 0 H HIS A 69 9.691 -5.085 4.320 1.00 0.00 H new ATOM 0 HA HIS A 69 10.735 -2.505 3.877 1.00 0.00 H new ATOM 0 HB2 HIS A 69 10.939 -5.211 2.745 1.00 0.00 H new ATOM 0 HB3 HIS A 69 11.073 -3.965 1.520 1.00 0.00 H new ATOM 0 HD1 HIS A 69 13.050 -5.740 4.006 1.00 0.00 H new ATOM 0 HD2 HIS A 69 13.104 -1.930 2.272 1.00 0.00 H new ATOM 0 HE1 HIS A 69 15.355 -4.776 4.462 1.00 0.00 H new ATOM 885 N ALA A 70 8.206 -3.384 1.975 1.00 0.00 N ATOM 886 CA ALA A 70 7.186 -2.874 1.076 1.00 0.00 C ATOM 887 C ALA A 70 6.245 -1.930 1.814 1.00 0.00 C ATOM 888 O ALA A 70 5.740 -0.966 1.239 1.00 0.00 O ATOM 889 CB ALA A 70 6.416 -4.028 0.450 1.00 0.00 C ATOM 0 H ALA A 70 8.083 -4.362 2.236 1.00 0.00 H new ATOM 0 HA ALA A 70 7.671 -2.310 0.279 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.654 -3.634 -0.222 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.103 -4.662 -0.111 1.00 0.00 H new ATOM 0 HB3 ALA A 70 5.939 -4.616 1.235 1.00 0.00 H new ATOM 895 N ALA A 71 6.024 -2.211 3.099 1.00 0.00 N ATOM 896 CA ALA A 71 5.215 -1.351 3.949 1.00 0.00 C ATOM 897 C ALA A 71 5.826 0.027 3.992 1.00 0.00 C ATOM 898 O ALA A 71 5.136 1.040 3.903 1.00 0.00 O ATOM 899 CB ALA A 71 5.121 -1.914 5.356 1.00 0.00 C ATOM 0 H ALA A 71 6.399 -3.034 3.572 1.00 0.00 H new ATOM 0 HA ALA A 71 4.209 -1.297 3.534 1.00 0.00 H new ATOM 0 HB1 ALA A 71 4.511 -1.253 5.972 1.00 0.00 H new ATOM 0 HB2 ALA A 71 4.664 -2.903 5.322 1.00 0.00 H new ATOM 0 HB3 ALA A 71 6.120 -1.990 5.785 1.00 0.00 H new ATOM 905 N ARG A 72 7.143 0.039 4.111 1.00 0.00 N ATOM 906 CA ARG A 72 7.895 1.271 4.163 1.00 0.00 C ATOM 907 C ARG A 72 7.738 2.052 2.869 1.00 0.00 C ATOM 908 O ARG A 72 7.562 3.257 2.898 1.00 0.00 O ATOM 909 CB ARG A 72 9.370 0.981 4.423 1.00 0.00 C ATOM 910 CG ARG A 72 10.190 2.220 4.735 1.00 0.00 C ATOM 911 CD ARG A 72 11.624 1.857 5.060 1.00 0.00 C ATOM 912 NE ARG A 72 11.702 0.835 6.103 1.00 0.00 N ATOM 913 CZ ARG A 72 12.834 0.263 6.509 1.00 0.00 C ATOM 914 NH1 ARG A 72 14.000 0.679 6.035 1.00 0.00 N ATOM 915 NH2 ARG A 72 12.796 -0.713 7.404 1.00 0.00 N ATOM 0 H ARG A 72 7.714 -0.804 4.174 1.00 0.00 H new ATOM 0 HA ARG A 72 7.504 1.875 4.982 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.452 0.282 5.256 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.794 0.486 3.549 1.00 0.00 H new ATOM 0 HG2 ARG A 72 10.168 2.899 3.882 1.00 0.00 H new ATOM 0 HG3 ARG A 72 9.746 2.751 5.577 1.00 0.00 H new ATOM 0 HD2 ARG A 72 12.121 1.496 4.159 1.00 0.00 H new ATOM 0 HD3 ARG A 72 12.160 2.749 5.384 1.00 0.00 H new ATOM 0 HE ARG A 72 10.833 0.541 6.549 1.00 0.00 H new ATOM 0 HH11 ARG A 72 14.033 1.440 5.357 1.00 0.00 H new ATOM 0 HH12 ARG A 72 14.865 0.238 6.349 1.00 0.00 H new ATOM 0 HH21 ARG A 72 11.901 -1.025 7.781 1.00 0.00 H new ATOM 0 HH22 ARG A 72 13.662 -1.153 7.716 1.00 0.00 H new ATOM 929 N ILE A 73 7.789 1.354 1.739 1.00 0.00 N ATOM 930 CA ILE A 73 7.621 1.992 0.436 1.00 0.00 C ATOM 931 C ILE A 73 6.274 2.718 0.363 1.00 0.00 C ATOM 932 O ILE A 73 6.207 3.910 0.047 1.00 0.00 O ATOM 933 CB ILE A 73 7.718 0.953 -0.710 1.00 0.00 C ATOM 934 CG1 ILE A 73 9.093 0.274 -0.699 1.00 0.00 C ATOM 935 CG2 ILE A 73 7.455 1.608 -2.059 1.00 0.00 C ATOM 936 CD1 ILE A 73 9.266 -0.798 -1.762 1.00 0.00 C ATOM 0 H ILE A 73 7.945 0.347 1.698 1.00 0.00 H new ATOM 0 HA ILE A 73 8.425 2.718 0.316 1.00 0.00 H new ATOM 0 HB ILE A 73 6.954 0.193 -0.549 1.00 0.00 H new ATOM 0 HG12 ILE A 73 9.862 1.034 -0.837 1.00 0.00 H new ATOM 0 HG13 ILE A 73 9.258 -0.172 0.282 1.00 0.00 H new ATOM 0 HG21 ILE A 73 7.529 0.859 -2.848 1.00 0.00 H new ATOM 0 HG22 ILE A 73 6.456 2.043 -2.064 1.00 0.00 H new ATOM 0 HG23 ILE A 73 8.192 2.392 -2.233 1.00 0.00 H new ATOM 0 HD11 ILE A 73 10.265 -1.228 -1.686 1.00 0.00 H new ATOM 0 HD12 ILE A 73 8.522 -1.581 -1.614 1.00 0.00 H new ATOM 0 HD13 ILE A 73 9.136 -0.355 -2.750 1.00 0.00 H new ATOM 948 N ILE A 74 5.210 1.997 0.689 1.00 0.00 N ATOM 949 CA ILE A 74 3.862 2.549 0.640 1.00 0.00 C ATOM 950 C ILE A 74 3.692 3.677 1.658 1.00 0.00 C ATOM 951 O ILE A 74 3.250 4.772 1.316 1.00 0.00 O ATOM 952 CB ILE A 74 2.807 1.457 0.918 1.00 0.00 C ATOM 953 CG1 ILE A 74 2.985 0.288 -0.050 1.00 0.00 C ATOM 954 CG2 ILE A 74 1.400 2.029 0.811 1.00 0.00 C ATOM 955 CD1 ILE A 74 2.168 -0.930 0.324 1.00 0.00 C ATOM 0 H ILE A 74 5.254 1.024 0.992 1.00 0.00 H new ATOM 0 HA ILE A 74 3.713 2.947 -0.364 1.00 0.00 H new ATOM 0 HB ILE A 74 2.950 1.091 1.935 1.00 0.00 H new ATOM 0 HG12 ILE A 74 2.705 0.610 -1.053 1.00 0.00 H new ATOM 0 HG13 ILE A 74 4.039 0.013 -0.086 1.00 0.00 H new ATOM 0 HG21 ILE A 74 0.672 1.243 1.010 1.00 0.00 H new ATOM 0 HG22 ILE A 74 1.277 2.831 1.539 1.00 0.00 H new ATOM 0 HG23 ILE A 74 1.243 2.423 -0.193 1.00 0.00 H new ATOM 0 HD11 ILE A 74 2.341 -1.722 -0.405 1.00 0.00 H new ATOM 0 HD12 ILE A 74 2.464 -1.277 1.314 1.00 0.00 H new ATOM 0 HD13 ILE A 74 1.110 -0.670 0.332 1.00 0.00 H new ATOM 967 N ASN A 75 4.069 3.408 2.900 1.00 0.00 N ATOM 968 CA ASN A 75 3.872 4.353 3.998 1.00 0.00 C ATOM 969 C ASN A 75 4.741 5.604 3.824 1.00 0.00 C ATOM 970 O ASN A 75 4.342 6.706 4.206 1.00 0.00 O ATOM 971 CB ASN A 75 4.169 3.655 5.329 1.00 0.00 C ATOM 972 CG ASN A 75 4.050 4.569 6.539 1.00 0.00 C ATOM 973 OD1 ASN A 75 3.203 5.467 6.585 1.00 0.00 O ATOM 974 ND2 ASN A 75 4.903 4.348 7.529 1.00 0.00 N ATOM 0 H ASN A 75 4.518 2.535 3.177 1.00 0.00 H new ATOM 0 HA ASN A 75 2.834 4.685 3.993 1.00 0.00 H new ATOM 0 HB2 ASN A 75 3.484 2.816 5.450 1.00 0.00 H new ATOM 0 HB3 ASN A 75 5.177 3.241 5.295 1.00 0.00 H new ATOM 0 HD21 ASN A 75 4.874 4.930 8.366 1.00 0.00 H new ATOM 0 HD22 ASN A 75 5.588 3.596 7.454 1.00 0.00 H new ATOM 981 N ASP A 76 5.918 5.435 3.228 1.00 0.00 N ATOM 982 CA ASP A 76 6.808 6.562 2.936 1.00 0.00 C ATOM 983 C ASP A 76 6.165 7.491 1.914 1.00 0.00 C ATOM 984 O ASP A 76 6.392 8.703 1.925 1.00 0.00 O ATOM 985 CB ASP A 76 8.157 6.062 2.412 1.00 0.00 C ATOM 986 CG ASP A 76 9.139 7.184 2.128 1.00 0.00 C ATOM 987 OD1 ASP A 76 9.846 7.613 3.064 1.00 0.00 O ATOM 988 OD2 ASP A 76 9.221 7.634 0.965 1.00 0.00 O ATOM 0 H ASP A 76 6.281 4.528 2.936 1.00 0.00 H new ATOM 0 HA ASP A 76 6.977 7.114 3.861 1.00 0.00 H new ATOM 0 HB2 ASP A 76 8.594 5.381 3.143 1.00 0.00 H new ATOM 0 HB3 ASP A 76 7.995 5.489 1.499 1.00 0.00 H new ATOM 993 N LEU A 77 5.369 6.915 1.026 1.00 0.00 N ATOM 994 CA LEU A 77 4.572 7.697 0.091 1.00 0.00 C ATOM 995 C LEU A 77 3.397 8.342 0.833 1.00 0.00 C ATOM 996 O LEU A 77 3.090 9.520 0.637 1.00 0.00 O ATOM 997 CB LEU A 77 4.075 6.788 -1.050 1.00 0.00 C ATOM 998 CG LEU A 77 3.464 7.489 -2.274 1.00 0.00 C ATOM 999 CD1 LEU A 77 3.500 6.566 -3.482 1.00 0.00 C ATOM 1000 CD2 LEU A 77 2.030 7.922 -2.004 1.00 0.00 C ATOM 0 H LEU A 77 5.257 5.905 0.933 1.00 0.00 H new ATOM 0 HA LEU A 77 5.181 8.490 -0.343 1.00 0.00 H new ATOM 0 HB2 LEU A 77 4.913 6.179 -1.390 1.00 0.00 H new ATOM 0 HB3 LEU A 77 3.330 6.105 -0.641 1.00 0.00 H new ATOM 0 HG LEU A 77 4.059 8.379 -2.479 1.00 0.00 H new ATOM 0 HD11 LEU A 77 3.064 7.075 -4.342 1.00 0.00 H new ATOM 0 HD12 LEU A 77 4.533 6.298 -3.704 1.00 0.00 H new ATOM 0 HD13 LEU A 77 2.929 5.663 -3.267 1.00 0.00 H new ATOM 0 HD21 LEU A 77 1.626 8.415 -2.888 1.00 0.00 H new ATOM 0 HD22 LEU A 77 1.424 7.047 -1.767 1.00 0.00 H new ATOM 0 HD23 LEU A 77 2.011 8.615 -1.163 1.00 0.00 H new ATOM 1012 N LEU A 78 2.775 7.564 1.715 1.00 0.00 N ATOM 1013 CA LEU A 78 1.577 7.994 2.434 1.00 0.00 C ATOM 1014 C LEU A 78 1.842 9.201 3.327 1.00 0.00 C ATOM 1015 O LEU A 78 0.979 10.055 3.482 1.00 0.00 O ATOM 1016 CB LEU A 78 1.025 6.854 3.292 1.00 0.00 C ATOM 1017 CG LEU A 78 0.632 5.586 2.533 1.00 0.00 C ATOM 1018 CD1 LEU A 78 0.091 4.539 3.494 1.00 0.00 C ATOM 1019 CD2 LEU A 78 -0.385 5.903 1.445 1.00 0.00 C ATOM 0 H LEU A 78 3.085 6.621 1.951 1.00 0.00 H new ATOM 0 HA LEU A 78 0.846 8.280 1.678 1.00 0.00 H new ATOM 0 HB2 LEU A 78 1.773 6.591 4.040 1.00 0.00 H new ATOM 0 HB3 LEU A 78 0.151 7.219 3.831 1.00 0.00 H new ATOM 0 HG LEU A 78 1.522 5.181 2.052 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -0.184 3.643 2.938 1.00 0.00 H new ATOM 0 HD12 LEU A 78 0.856 4.290 4.229 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -0.788 4.933 4.005 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -0.651 4.987 0.917 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -1.279 6.334 1.897 1.00 0.00 H new ATOM 0 HD23 LEU A 78 0.045 6.615 0.741 1.00 0.00 H new