USER MOD reduce.3.24.130724 H: found=0, std=0, add=555, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 555 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 56 GLN :FLIP amide:sc= -5.06! C(o=-13!,f=-5!) USER MOD Set 1.2: A 61 GLN :FLIP amide:sc= 0.0299 F(o=-10!,f=-5) USER MOD Set 2.1: A 51 LYS NZ :NH3+ -142:sc= 1.2 (180deg=0) USER MOD Set 2.2: A 53 TYR OH : rot 165:sc= 0.965 USER MOD Set 3.1: A 15 ASN :FLIP amide:sc= -3.92 F(o=-12!,f=-5) USER MOD Set 3.2: A 16 GLN :FLIP amide:sc= -1.08 F(o=-10!,f=-5) USER MOD Single : A 1 MET CE :methyl -123:sc= -1.09 (180deg=-3.13!) USER MOD Single : A 1 MET N :NH3+ -167:sc= -0.0175 (180deg=-0.251) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 168:sc= -0.0425 (180deg=-0.233) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -118:sc= -1.06 (180deg=-4.04!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -0.167 USER MOD Single : A 27 GLN :FLIP amide:sc= -9.94! C(o=-14!,f=-9.9!) USER MOD Single : A 28 LYS NZ :NH3+ 166:sc= -0.04 (180deg=-0.264) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= -3.13! USER MOD Single : A 45 ASN : amide:sc= -0.269 X(o=-0.27,f=-0.27) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= -0.0527 X(o=-0.053,f=-0.053) USER MOD Single : A 55 THR OG1 : rot 95:sc= 0.378 USER MOD Single : A 60 THR OG1 : rot 110:sc= -0.683 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -3.927 11.703 6.335 1.00 0.00 N ATOM 2 CA MET A 1 -4.963 10.649 6.495 1.00 0.00 C ATOM 3 C MET A 1 -4.474 9.531 7.409 1.00 0.00 C ATOM 4 O MET A 1 -3.293 9.181 7.400 1.00 0.00 O ATOM 5 CB MET A 1 -5.306 10.089 5.111 1.00 0.00 C ATOM 6 CG MET A 1 -5.894 11.123 4.165 1.00 0.00 C ATOM 7 SD MET A 1 -7.415 11.858 4.797 1.00 0.00 S ATOM 8 CE MET A 1 -8.458 10.410 4.948 1.00 0.00 C ATOM 0 H1 MET A 1 -4.353 12.545 5.898 1.00 0.00 H new ATOM 0 H2 MET A 1 -3.541 11.955 7.267 1.00 0.00 H new ATOM 0 H3 MET A 1 -3.161 11.348 5.727 1.00 0.00 H new ATOM 0 HA MET A 1 -5.850 11.085 6.955 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.404 9.671 4.664 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.015 9.269 5.226 1.00 0.00 H new ATOM 0 HG2 MET A 1 -5.160 11.910 3.991 1.00 0.00 H new ATOM 0 HG3 MET A 1 -6.094 10.655 3.201 1.00 0.00 H new ATOM 0 HE1 MET A 1 -9.366 10.553 4.362 1.00 0.00 H new ATOM 0 HE2 MET A 1 -7.922 9.535 4.579 1.00 0.00 H new ATOM 0 HE3 MET A 1 -8.722 10.259 5.995 1.00 0.00 H new ATOM 20 N ARG A 2 -5.388 8.973 8.194 1.00 0.00 N ATOM 21 CA ARG A 2 -5.048 7.891 9.113 1.00 0.00 C ATOM 22 C ARG A 2 -5.685 6.580 8.662 1.00 0.00 C ATOM 23 O ARG A 2 -6.124 5.777 9.483 1.00 0.00 O ATOM 24 CB ARG A 2 -5.504 8.235 10.533 1.00 0.00 C ATOM 25 CG ARG A 2 -7.012 8.346 10.676 1.00 0.00 C ATOM 26 CD ARG A 2 -7.409 8.743 12.099 1.00 0.00 C ATOM 27 NE ARG A 2 -6.860 10.044 12.473 1.00 0.00 N ATOM 28 CZ ARG A 2 -7.060 10.617 13.656 1.00 0.00 C ATOM 29 NH1 ARG A 2 -7.793 10.008 14.577 1.00 0.00 N ATOM 30 NH2 ARG A 2 -6.525 11.802 13.918 1.00 0.00 N ATOM 0 H ARG A 2 -6.369 9.251 8.213 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.965 7.769 9.110 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.137 7.471 11.219 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.048 9.178 10.834 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.393 9.085 9.971 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.475 7.393 10.420 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -8.496 8.771 12.179 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.057 7.985 12.799 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.291 10.541 11.788 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.206 9.096 14.379 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.944 10.451 15.483 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.960 12.274 13.212 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.679 12.241 14.826 1.00 0.00 H new ATOM 44 N LYS A 3 -5.729 6.372 7.351 1.00 0.00 N ATOM 45 CA LYS A 3 -6.307 5.157 6.789 1.00 0.00 C ATOM 46 C LYS A 3 -5.233 4.096 6.593 1.00 0.00 C ATOM 47 O LYS A 3 -4.508 4.112 5.600 1.00 0.00 O ATOM 48 CB LYS A 3 -6.990 5.459 5.460 1.00 0.00 C ATOM 49 CG LYS A 3 -7.759 4.274 4.910 1.00 0.00 C ATOM 50 CD LYS A 3 -8.534 4.643 3.663 1.00 0.00 C ATOM 51 CE LYS A 3 -9.406 3.489 3.212 1.00 0.00 C ATOM 52 NZ LYS A 3 -10.198 3.825 1.998 1.00 0.00 N ATOM 0 H LYS A 3 -5.371 7.029 6.657 1.00 0.00 H new ATOM 0 HA LYS A 3 -7.051 4.776 7.489 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -7.672 6.299 5.590 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.239 5.768 4.733 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.066 3.464 4.682 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.446 3.901 5.669 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.154 5.518 3.860 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.842 4.915 2.866 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -8.780 2.621 3.006 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.083 3.210 4.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -10.779 3.007 1.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.816 4.637 2.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -9.553 4.066 1.219 1.00 0.00 H new ATOM 66 N LYS A 4 -5.136 3.176 7.544 1.00 0.00 N ATOM 67 CA LYS A 4 -4.152 2.114 7.478 1.00 0.00 C ATOM 68 C LYS A 4 -4.828 0.753 7.421 1.00 0.00 C ATOM 69 O LYS A 4 -5.909 0.566 7.978 1.00 0.00 O ATOM 70 CB LYS A 4 -3.200 2.176 8.678 1.00 0.00 C ATOM 71 CG LYS A 4 -3.908 2.135 10.037 1.00 0.00 C ATOM 72 CD LYS A 4 -4.605 3.452 10.344 1.00 0.00 C ATOM 73 CE LYS A 4 -5.321 3.416 11.684 1.00 0.00 C ATOM 74 NZ LYS A 4 -4.384 3.140 12.808 1.00 0.00 N ATOM 0 H LYS A 4 -5.731 3.148 8.372 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.572 2.254 6.566 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.501 1.341 8.618 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.610 3.090 8.614 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.638 1.326 10.043 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.182 1.915 10.820 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.872 4.259 10.346 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.323 3.675 9.555 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.821 4.370 11.854 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.096 2.650 11.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.864 3.323 13.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.081 2.146 12.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.552 3.759 12.726 1.00 0.00 H new ATOM 88 N LEU A 5 -4.187 -0.197 6.750 1.00 0.00 N ATOM 89 CA LEU A 5 -4.741 -1.535 6.638 1.00 0.00 C ATOM 90 C LEU A 5 -3.640 -2.577 6.509 1.00 0.00 C ATOM 91 O LEU A 5 -2.496 -2.254 6.187 1.00 0.00 O ATOM 92 CB LEU A 5 -5.727 -1.634 5.454 1.00 0.00 C ATOM 93 CG LEU A 5 -5.170 -1.330 4.047 1.00 0.00 C ATOM 94 CD1 LEU A 5 -4.593 0.082 3.970 1.00 0.00 C ATOM 95 CD2 LEU A 5 -4.122 -2.353 3.628 1.00 0.00 C ATOM 0 H LEU A 5 -3.291 -0.065 6.280 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.293 -1.739 7.555 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -6.142 -2.642 5.443 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.554 -0.951 5.645 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.007 -1.396 3.351 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.209 0.264 2.966 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.374 0.807 4.197 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.783 0.184 4.692 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.752 -2.108 2.633 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.294 -2.337 4.337 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.569 -3.347 3.614 1.00 0.00 H new ATOM 107 N ASP A 6 -3.998 -3.831 6.755 1.00 0.00 N ATOM 108 CA ASP A 6 -3.049 -4.930 6.659 1.00 0.00 C ATOM 109 C ASP A 6 -2.757 -5.255 5.190 1.00 0.00 C ATOM 110 O ASP A 6 -3.572 -5.898 4.534 1.00 0.00 O ATOM 111 CB ASP A 6 -3.613 -6.168 7.358 1.00 0.00 C ATOM 112 CG ASP A 6 -3.892 -5.926 8.828 1.00 0.00 C ATOM 113 OD1 ASP A 6 -2.940 -5.595 9.567 1.00 0.00 O ATOM 114 OD2 ASP A 6 -5.062 -6.066 9.242 1.00 0.00 O ATOM 0 H ASP A 6 -4.941 -4.111 7.023 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.120 -4.632 7.146 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.534 -6.474 6.862 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.907 -6.992 7.256 1.00 0.00 H new ATOM 119 N LEU A 7 -1.608 -4.816 4.664 1.00 0.00 N ATOM 120 CA LEU A 7 -1.267 -5.091 3.271 1.00 0.00 C ATOM 121 C LEU A 7 -1.508 -6.560 2.949 1.00 0.00 C ATOM 122 O LEU A 7 -1.895 -6.905 1.833 1.00 0.00 O ATOM 123 CB LEU A 7 0.200 -4.712 2.995 1.00 0.00 C ATOM 124 CG LEU A 7 0.707 -4.964 1.564 1.00 0.00 C ATOM 125 CD1 LEU A 7 1.016 -6.434 1.364 1.00 0.00 C ATOM 126 CD2 LEU A 7 -0.307 -4.483 0.535 1.00 0.00 C ATOM 0 H LEU A 7 -0.910 -4.277 5.176 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.907 -4.486 2.628 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.330 -3.654 3.224 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.834 -5.268 3.686 1.00 0.00 H new ATOM 0 HG LEU A 7 1.626 -4.395 1.422 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.373 -6.596 0.347 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.784 -6.744 2.072 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.113 -7.021 1.529 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.075 -4.672 -0.468 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.247 -5.018 0.673 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.476 -3.414 0.663 1.00 0.00 H new ATOM 138 N LYS A 8 -1.286 -7.420 3.936 1.00 0.00 N ATOM 139 CA LYS A 8 -1.486 -8.848 3.755 1.00 0.00 C ATOM 140 C LYS A 8 -2.940 -9.149 3.404 1.00 0.00 C ATOM 141 O LYS A 8 -3.213 -9.998 2.563 1.00 0.00 O ATOM 142 CB LYS A 8 -1.071 -9.611 5.016 1.00 0.00 C ATOM 143 CG LYS A 8 -1.208 -11.123 4.889 1.00 0.00 C ATOM 144 CD LYS A 8 -0.645 -11.839 6.107 1.00 0.00 C ATOM 145 CE LYS A 8 -1.390 -11.463 7.377 1.00 0.00 C ATOM 146 NZ LYS A 8 -0.839 -12.160 8.572 1.00 0.00 N ATOM 0 H LYS A 8 -0.968 -7.152 4.867 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.859 -9.179 2.927 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.035 -9.367 5.253 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.679 -9.269 5.854 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.259 -11.385 4.765 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.687 -11.462 3.993 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.706 -12.917 5.955 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.411 -11.592 6.218 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.331 -10.385 7.527 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.445 -11.712 7.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.375 -11.876 9.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.918 -13.189 8.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.161 -11.902 8.694 1.00 0.00 H new ATOM 160 N LYS A 9 -3.867 -8.443 4.045 1.00 0.00 N ATOM 161 CA LYS A 9 -5.293 -8.640 3.782 1.00 0.00 C ATOM 162 C LYS A 9 -5.690 -7.990 2.456 1.00 0.00 C ATOM 163 O LYS A 9 -6.532 -8.513 1.726 1.00 0.00 O ATOM 164 CB LYS A 9 -6.144 -8.055 4.920 1.00 0.00 C ATOM 165 CG LYS A 9 -6.286 -6.543 4.879 1.00 0.00 C ATOM 166 CD LYS A 9 -7.736 -6.116 5.042 1.00 0.00 C ATOM 167 CE LYS A 9 -8.581 -6.550 3.853 1.00 0.00 C ATOM 168 NZ LYS A 9 -8.140 -5.895 2.591 1.00 0.00 N ATOM 0 H LYS A 9 -3.660 -7.732 4.747 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.477 -9.713 3.721 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.137 -8.503 4.883 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.701 -8.341 5.874 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.683 -6.098 5.671 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.898 -6.165 3.933 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.143 -6.548 5.956 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.788 -5.033 5.151 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.521 -7.633 3.741 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.627 -6.307 4.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.913 -5.310 2.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.313 -5.294 2.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.885 -6.623 1.893 1.00 0.00 H new ATOM 182 N PHE A 10 -5.079 -6.843 2.149 1.00 0.00 N ATOM 183 CA PHE A 10 -5.375 -6.127 0.909 1.00 0.00 C ATOM 184 C PHE A 10 -4.827 -6.901 -0.284 1.00 0.00 C ATOM 185 O PHE A 10 -5.330 -6.784 -1.399 1.00 0.00 O ATOM 186 CB PHE A 10 -4.790 -4.711 0.953 1.00 0.00 C ATOM 187 CG PHE A 10 -5.330 -3.781 -0.112 1.00 0.00 C ATOM 188 CD1 PHE A 10 -6.695 -3.520 -0.194 1.00 0.00 C ATOM 189 CD2 PHE A 10 -4.483 -3.156 -1.023 1.00 0.00 C ATOM 190 CE1 PHE A 10 -7.197 -2.663 -1.152 1.00 0.00 C ATOM 191 CE2 PHE A 10 -4.987 -2.300 -1.983 1.00 0.00 C ATOM 192 CZ PHE A 10 -6.344 -2.053 -2.047 1.00 0.00 C ATOM 0 H PHE A 10 -4.380 -6.393 2.740 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.456 -6.043 0.801 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.991 -4.278 1.933 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.707 -4.774 0.848 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.371 -3.995 0.502 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.420 -3.342 -0.979 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -8.259 -2.470 -1.201 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.319 -1.823 -2.685 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.737 -1.383 -2.797 1.00 0.00 H new ATOM 202 N VAL A 11 -3.808 -7.711 -0.028 1.00 0.00 N ATOM 203 CA VAL A 11 -3.201 -8.541 -1.062 1.00 0.00 C ATOM 204 C VAL A 11 -3.913 -9.886 -1.140 1.00 0.00 C ATOM 205 O VAL A 11 -4.342 -10.320 -2.207 1.00 0.00 O ATOM 206 CB VAL A 11 -1.706 -8.799 -0.789 1.00 0.00 C ATOM 207 CG1 VAL A 11 -1.182 -9.875 -1.716 1.00 0.00 C ATOM 208 CG2 VAL A 11 -0.903 -7.527 -0.950 1.00 0.00 C ATOM 0 H VAL A 11 -3.382 -7.812 0.893 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.298 -7.999 -2.003 1.00 0.00 H new ATOM 0 HB VAL A 11 -1.599 -9.141 0.241 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.125 -10.047 -1.513 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -1.738 -10.798 -1.553 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.305 -9.555 -2.751 1.00 0.00 H new ATOM 0 HG21 VAL A 11 0.149 -7.733 -0.752 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.015 -7.153 -1.968 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.264 -6.777 -0.246 1.00 0.00 H new ATOM 218 N GLU A 12 -4.011 -10.537 0.009 1.00 0.00 N ATOM 219 CA GLU A 12 -4.648 -11.842 0.125 1.00 0.00 C ATOM 220 C GLU A 12 -6.028 -11.881 -0.532 1.00 0.00 C ATOM 221 O GLU A 12 -6.521 -12.955 -0.877 1.00 0.00 O ATOM 222 CB GLU A 12 -4.750 -12.245 1.599 1.00 0.00 C ATOM 223 CG GLU A 12 -3.471 -12.838 2.142 1.00 0.00 C ATOM 224 CD GLU A 12 -3.116 -14.168 1.505 1.00 0.00 C ATOM 225 OE1 GLU A 12 -3.895 -14.651 0.656 1.00 0.00 O ATOM 226 OE2 GLU A 12 -2.057 -14.731 1.858 1.00 0.00 O ATOM 0 H GLU A 12 -3.650 -10.174 0.891 1.00 0.00 H new ATOM 0 HA GLU A 12 -4.022 -12.557 -0.409 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -5.017 -11.370 2.191 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -5.557 -12.968 1.717 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.654 -12.135 1.981 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -3.568 -12.972 3.219 1.00 0.00 H new ATOM 233 N ASP A 13 -6.649 -10.716 -0.710 1.00 0.00 N ATOM 234 CA ASP A 13 -7.966 -10.646 -1.335 1.00 0.00 C ATOM 235 C ASP A 13 -7.960 -11.383 -2.674 1.00 0.00 C ATOM 236 O ASP A 13 -8.961 -11.978 -3.076 1.00 0.00 O ATOM 237 CB ASP A 13 -8.396 -9.186 -1.514 1.00 0.00 C ATOM 238 CG ASP A 13 -7.387 -8.352 -2.269 1.00 0.00 C ATOM 239 OD1 ASP A 13 -6.358 -8.903 -2.706 1.00 0.00 O ATOM 240 OD2 ASP A 13 -7.631 -7.141 -2.422 1.00 0.00 O ATOM 0 H ASP A 13 -6.263 -9.814 -0.432 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.689 -11.135 -0.682 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.349 -9.158 -2.043 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.563 -8.741 -0.533 1.00 0.00 H new ATOM 245 N LYS A 14 -6.810 -11.359 -3.337 1.00 0.00 N ATOM 246 CA LYS A 14 -6.622 -12.041 -4.613 1.00 0.00 C ATOM 247 C LYS A 14 -5.155 -12.428 -4.769 1.00 0.00 C ATOM 248 O LYS A 14 -4.830 -13.596 -4.988 1.00 0.00 O ATOM 249 CB LYS A 14 -7.067 -11.165 -5.792 1.00 0.00 C ATOM 250 CG LYS A 14 -8.583 -10.951 -5.866 1.00 0.00 C ATOM 251 CD LYS A 14 -9.013 -10.474 -7.249 1.00 0.00 C ATOM 252 CE LYS A 14 -8.215 -9.263 -7.712 1.00 0.00 C ATOM 253 NZ LYS A 14 -8.707 -8.737 -9.014 1.00 0.00 N ATOM 0 H LYS A 14 -5.981 -10.866 -3.006 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.242 -12.937 -4.618 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.576 -10.195 -5.717 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.728 -11.623 -6.721 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.095 -11.883 -5.626 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.885 -10.219 -5.117 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.889 -11.285 -7.966 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.074 -10.223 -7.232 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.276 -8.479 -6.958 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.164 -9.535 -7.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.137 -7.913 -9.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.625 -9.477 -9.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.703 -8.453 -8.920 1.00 0.00 H new ATOM 267 N ASN A 15 -4.279 -11.431 -4.622 1.00 0.00 N ATOM 268 CA ASN A 15 -2.830 -11.621 -4.711 1.00 0.00 C ATOM 269 C ASN A 15 -2.137 -10.271 -4.848 1.00 0.00 C ATOM 270 O ASN A 15 -2.780 -9.224 -4.783 1.00 0.00 O ATOM 271 CB ASN A 15 -2.444 -12.524 -5.893 1.00 0.00 C ATOM 272 CG ASN A 15 -2.730 -11.883 -7.241 1.00 0.00 C ATOM 273 OD1 ASN A 15 -1.680 -11.584 -8.007 1.00 0.00 O flip ATOM 274 ND2 ASN A 15 -3.888 -11.645 -7.587 1.00 0.00 N flip ATOM 0 H ASN A 15 -4.556 -10.467 -4.437 1.00 0.00 H new ATOM 0 HA ASN A 15 -2.504 -12.113 -3.794 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -1.383 -12.766 -5.828 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.990 -13.464 -5.820 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -4.664 -11.889 -6.972 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -4.070 -11.204 -8.488 1.00 0.00 H new ATOM 281 N GLN A 16 -0.822 -10.301 -5.039 1.00 0.00 N ATOM 282 CA GLN A 16 -0.041 -9.076 -5.188 1.00 0.00 C ATOM 283 C GLN A 16 -0.547 -8.225 -6.349 1.00 0.00 C ATOM 284 O GLN A 16 -0.192 -7.054 -6.470 1.00 0.00 O ATOM 285 CB GLN A 16 1.445 -9.405 -5.369 1.00 0.00 C ATOM 286 CG GLN A 16 1.721 -10.820 -5.859 1.00 0.00 C ATOM 287 CD GLN A 16 1.365 -11.054 -7.319 1.00 0.00 C ATOM 288 OE1 GLN A 16 0.939 -10.007 -8.014 1.00 0.00 O flip ATOM 289 NE2 GLN A 16 1.480 -12.173 -7.820 1.00 0.00 N flip ATOM 0 H GLN A 16 -0.274 -11.160 -5.094 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.162 -8.493 -4.275 1.00 0.00 H new ATOM 0 HB2 GLN A 16 1.878 -8.698 -6.077 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.956 -9.257 -4.418 1.00 0.00 H new ATOM 0 HG2 GLN A 16 2.778 -11.043 -5.714 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.160 -11.522 -5.243 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.811 -12.954 -7.253 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.244 -12.319 -8.802 1.00 0.00 H new ATOM 298 N GLU A 17 -1.376 -8.819 -7.199 1.00 0.00 N ATOM 299 CA GLU A 17 -1.927 -8.114 -8.345 1.00 0.00 C ATOM 300 C GLU A 17 -2.899 -7.022 -7.922 1.00 0.00 C ATOM 301 O GLU A 17 -2.817 -5.894 -8.402 1.00 0.00 O ATOM 302 CB GLU A 17 -2.644 -9.079 -9.276 1.00 0.00 C ATOM 303 CG GLU A 17 -3.118 -8.398 -10.533 1.00 0.00 C ATOM 304 CD GLU A 17 -3.997 -9.283 -11.395 1.00 0.00 C ATOM 305 OE1 GLU A 17 -5.060 -9.720 -10.905 1.00 0.00 O ATOM 306 OE2 GLU A 17 -3.624 -9.538 -12.559 1.00 0.00 O ATOM 0 H GLU A 17 -1.681 -9.789 -7.114 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.088 -7.653 -8.866 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.973 -9.898 -9.537 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.496 -9.518 -8.757 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.671 -7.498 -10.265 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.253 -8.079 -11.114 1.00 0.00 H new ATOM 313 N TYR A 18 -3.833 -7.367 -7.044 1.00 0.00 N ATOM 314 CA TYR A 18 -4.836 -6.413 -6.588 1.00 0.00 C ATOM 315 C TYR A 18 -4.198 -5.217 -5.895 1.00 0.00 C ATOM 316 O TYR A 18 -4.562 -4.069 -6.151 1.00 0.00 O ATOM 317 CB TYR A 18 -5.815 -7.076 -5.616 1.00 0.00 C ATOM 318 CG TYR A 18 -7.003 -6.208 -5.269 1.00 0.00 C ATOM 319 CD1 TYR A 18 -6.909 -5.225 -4.291 1.00 0.00 C ATOM 320 CD2 TYR A 18 -8.220 -6.368 -5.919 1.00 0.00 C ATOM 321 CE1 TYR A 18 -7.992 -4.431 -3.972 1.00 0.00 C ATOM 322 CE2 TYR A 18 -9.306 -5.581 -5.606 1.00 0.00 C ATOM 323 CZ TYR A 18 -9.190 -4.613 -4.631 1.00 0.00 C ATOM 324 OH TYR A 18 -10.273 -3.825 -4.315 1.00 0.00 O ATOM 0 H TYR A 18 -3.917 -8.297 -6.635 1.00 0.00 H new ATOM 0 HA TYR A 18 -5.369 -6.069 -7.474 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -6.172 -8.009 -6.053 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.285 -7.335 -4.700 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -5.973 -5.080 -3.772 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -8.316 -7.124 -6.684 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -7.902 -3.671 -3.210 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -10.244 -5.721 -6.122 1.00 0.00 H new ATOM 0 HH TYR A 18 -11.038 -4.081 -4.872 1.00 0.00 H new ATOM 334 N ALA A 19 -3.263 -5.499 -5.000 1.00 0.00 N ATOM 335 CA ALA A 19 -2.589 -4.459 -4.244 1.00 0.00 C ATOM 336 C ALA A 19 -1.708 -3.609 -5.147 1.00 0.00 C ATOM 337 O ALA A 19 -1.733 -2.382 -5.079 1.00 0.00 O ATOM 338 CB ALA A 19 -1.779 -5.088 -3.124 1.00 0.00 C ATOM 0 H ALA A 19 -2.954 -6.446 -4.780 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.338 -3.798 -3.808 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.273 -4.306 -2.557 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.443 -5.644 -2.462 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.038 -5.766 -3.547 1.00 0.00 H new ATOM 344 N ALA A 20 -0.942 -4.267 -6.001 1.00 0.00 N ATOM 345 CA ALA A 20 -0.068 -3.563 -6.929 1.00 0.00 C ATOM 346 C ALA A 20 -0.896 -2.825 -7.973 1.00 0.00 C ATOM 347 O ALA A 20 -0.412 -1.909 -8.639 1.00 0.00 O ATOM 348 CB ALA A 20 0.895 -4.535 -7.591 1.00 0.00 C ATOM 0 H ALA A 20 -0.906 -5.284 -6.072 1.00 0.00 H new ATOM 0 HA ALA A 20 0.518 -2.830 -6.374 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.541 -3.993 -8.282 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.504 -5.020 -6.828 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.331 -5.290 -8.139 1.00 0.00 H new ATOM 354 N ARG A 21 -2.155 -3.233 -8.097 1.00 0.00 N ATOM 355 CA ARG A 21 -3.081 -2.631 -9.035 1.00 0.00 C ATOM 356 C ARG A 21 -3.617 -1.311 -8.496 1.00 0.00 C ATOM 357 O ARG A 21 -3.719 -0.323 -9.223 1.00 0.00 O ATOM 358 CB ARG A 21 -4.238 -3.586 -9.295 1.00 0.00 C ATOM 359 CG ARG A 21 -5.275 -3.009 -10.225 1.00 0.00 C ATOM 360 CD ARG A 21 -6.242 -4.070 -10.731 1.00 0.00 C ATOM 361 NE ARG A 21 -7.319 -3.493 -11.534 1.00 0.00 N ATOM 362 CZ ARG A 21 -8.219 -2.635 -11.059 1.00 0.00 C ATOM 363 NH1 ARG A 21 -8.183 -2.263 -9.786 1.00 0.00 N ATOM 364 NH2 ARG A 21 -9.159 -2.150 -11.858 1.00 0.00 N ATOM 0 H ARG A 21 -2.557 -3.992 -7.547 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.551 -2.433 -9.967 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.850 -4.512 -9.720 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.710 -3.844 -8.347 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.832 -2.228 -9.707 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.779 -2.537 -11.073 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.697 -4.802 -11.328 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.669 -4.605 -9.883 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.385 -3.764 -12.515 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.463 -2.635 -9.166 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.875 -1.605 -9.427 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -9.193 -2.434 -12.837 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -9.849 -1.493 -11.494 1.00 0.00 H new ATOM 378 N ALA A 22 -3.963 -1.310 -7.212 1.00 0.00 N ATOM 379 CA ALA A 22 -4.496 -0.121 -6.562 1.00 0.00 C ATOM 380 C ALA A 22 -3.374 0.826 -6.148 1.00 0.00 C ATOM 381 O ALA A 22 -3.354 1.990 -6.551 1.00 0.00 O ATOM 382 CB ALA A 22 -5.337 -0.524 -5.359 1.00 0.00 C ATOM 0 H ALA A 22 -3.883 -2.123 -6.601 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.130 0.410 -7.272 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.733 0.369 -4.876 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.162 -1.156 -5.687 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.718 -1.075 -4.651 1.00 0.00 H new ATOM 388 N LEU A 23 -2.443 0.317 -5.346 1.00 0.00 N ATOM 389 CA LEU A 23 -1.309 1.110 -4.876 1.00 0.00 C ATOM 390 C LEU A 23 -0.602 1.806 -6.039 1.00 0.00 C ATOM 391 O LEU A 23 -0.917 2.948 -6.373 1.00 0.00 O ATOM 392 CB LEU A 23 -0.312 0.229 -4.107 1.00 0.00 C ATOM 393 CG LEU A 23 -0.717 -0.097 -2.654 1.00 0.00 C ATOM 394 CD1 LEU A 23 -2.078 -0.798 -2.607 1.00 0.00 C ATOM 395 CD2 LEU A 23 0.343 -0.963 -1.960 1.00 0.00 C ATOM 0 H LEU A 23 -2.451 -0.645 -5.006 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.697 1.874 -4.203 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.182 -0.707 -4.651 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.657 0.728 -4.095 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.792 0.849 -2.119 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.339 -1.016 -1.572 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.837 -0.149 -3.044 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.028 -1.729 -3.172 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.028 -1.175 -0.938 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.461 -1.900 -2.505 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.294 -0.430 -1.943 1.00 0.00 H new ATOM 407 N GLY A 24 0.351 1.111 -6.652 1.00 0.00 N ATOM 408 CA GLY A 24 1.082 1.679 -7.770 1.00 0.00 C ATOM 409 C GLY A 24 2.535 1.262 -7.784 1.00 0.00 C ATOM 410 O GLY A 24 3.250 1.493 -8.760 1.00 0.00 O ATOM 0 H GLY A 24 0.630 0.164 -6.394 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.610 1.371 -8.703 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.020 2.766 -7.726 1.00 0.00 H new ATOM 414 N LEU A 25 2.959 0.629 -6.704 1.00 0.00 N ATOM 415 CA LEU A 25 4.336 0.151 -6.581 1.00 0.00 C ATOM 416 C LEU A 25 4.500 -1.192 -7.291 1.00 0.00 C ATOM 417 O LEU A 25 3.515 -1.865 -7.596 1.00 0.00 O ATOM 418 CB LEU A 25 4.776 0.030 -5.103 1.00 0.00 C ATOM 419 CG LEU A 25 3.661 -0.121 -4.057 1.00 0.00 C ATOM 420 CD1 LEU A 25 2.698 -1.247 -4.427 1.00 0.00 C ATOM 421 CD2 LEU A 25 4.267 -0.399 -2.683 1.00 0.00 C ATOM 0 H LEU A 25 2.372 0.431 -5.894 1.00 0.00 H new ATOM 0 HA LEU A 25 4.980 0.890 -7.058 1.00 0.00 H new ATOM 0 HB2 LEU A 25 5.441 -0.829 -5.016 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.362 0.914 -4.850 1.00 0.00 H new ATOM 0 HG LEU A 25 3.101 0.814 -4.030 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.922 -1.327 -3.666 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.239 -1.031 -5.392 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.245 -2.188 -4.487 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.469 -0.505 -1.948 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.849 -1.320 -2.722 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.916 0.429 -2.397 1.00 0.00 H new ATOM 433 N SER A 26 5.747 -1.572 -7.561 1.00 0.00 N ATOM 434 CA SER A 26 6.033 -2.831 -8.245 1.00 0.00 C ATOM 435 C SER A 26 5.650 -4.023 -7.375 1.00 0.00 C ATOM 436 O SER A 26 5.293 -3.861 -6.208 1.00 0.00 O ATOM 437 CB SER A 26 7.517 -2.910 -8.606 1.00 0.00 C ATOM 438 OG SER A 26 7.793 -4.062 -9.384 1.00 0.00 O ATOM 0 H SER A 26 6.574 -1.027 -7.317 1.00 0.00 H new ATOM 0 HA SER A 26 5.438 -2.863 -9.158 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.808 -2.016 -9.158 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.115 -2.931 -7.695 1.00 0.00 H new ATOM 0 HG SER A 26 8.748 -4.088 -9.603 1.00 0.00 H new ATOM 444 N GLN A 27 5.728 -5.221 -7.948 1.00 0.00 N ATOM 445 CA GLN A 27 5.391 -6.433 -7.213 1.00 0.00 C ATOM 446 C GLN A 27 6.451 -6.756 -6.176 1.00 0.00 C ATOM 447 O GLN A 27 6.138 -7.209 -5.076 1.00 0.00 O ATOM 448 CB GLN A 27 5.204 -7.616 -8.159 1.00 0.00 C ATOM 449 CG GLN A 27 3.957 -7.512 -9.031 1.00 0.00 C ATOM 450 CD GLN A 27 2.678 -7.205 -8.271 1.00 0.00 C ATOM 451 OE1 GLN A 27 2.741 -7.171 -6.946 1.00 0.00 O flip ATOM 452 NE2 GLN A 27 1.625 -7.019 -8.881 1.00 0.00 N flip ATOM 0 H GLN A 27 6.020 -5.377 -8.913 1.00 0.00 H new ATOM 0 HA GLN A 27 4.448 -6.251 -6.698 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.080 -7.698 -8.802 1.00 0.00 H new ATOM 0 HB3 GLN A 27 5.152 -8.534 -7.573 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.116 -6.734 -9.778 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.827 -8.450 -9.570 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.613 -7.052 -9.900 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.764 -6.831 -8.367 1.00 0.00 H new ATOM 461 N LYS A 28 7.705 -6.511 -6.525 1.00 0.00 N ATOM 462 CA LYS A 28 8.808 -6.765 -5.611 1.00 0.00 C ATOM 463 C LYS A 28 8.692 -5.836 -4.426 1.00 0.00 C ATOM 464 O LYS A 28 8.827 -6.247 -3.280 1.00 0.00 O ATOM 465 CB LYS A 28 10.144 -6.527 -6.312 1.00 0.00 C ATOM 466 CG LYS A 28 11.338 -7.187 -5.638 1.00 0.00 C ATOM 467 CD LYS A 28 11.670 -6.545 -4.300 1.00 0.00 C ATOM 468 CE LYS A 28 12.868 -7.213 -3.644 1.00 0.00 C ATOM 469 NZ LYS A 28 14.089 -7.120 -4.492 1.00 0.00 N ATOM 0 H LYS A 28 7.984 -6.137 -7.432 1.00 0.00 H new ATOM 0 HA LYS A 28 8.764 -7.802 -5.279 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.073 -6.894 -7.336 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.323 -5.453 -6.370 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.129 -8.246 -5.489 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.205 -7.123 -6.295 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.878 -5.485 -4.445 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.807 -6.613 -3.638 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.060 -6.746 -2.678 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.639 -8.261 -3.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 14.925 -7.368 -3.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.006 -7.778 -5.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 14.189 -6.149 -4.851 1.00 0.00 H new ATOM 483 N LEU A 29 8.435 -4.572 -4.696 1.00 0.00 N ATOM 484 CA LEU A 29 8.301 -3.626 -3.619 1.00 0.00 C ATOM 485 C LEU A 29 7.193 -4.078 -2.684 1.00 0.00 C ATOM 486 O LEU A 29 7.235 -3.824 -1.481 1.00 0.00 O ATOM 487 CB LEU A 29 8.053 -2.222 -4.147 1.00 0.00 C ATOM 488 CG LEU A 29 9.281 -1.571 -4.774 1.00 0.00 C ATOM 489 CD1 LEU A 29 8.977 -1.142 -6.200 1.00 0.00 C ATOM 490 CD2 LEU A 29 9.737 -0.382 -3.934 1.00 0.00 C ATOM 0 H LEU A 29 8.318 -4.187 -5.633 1.00 0.00 H new ATOM 0 HA LEU A 29 9.235 -3.589 -3.059 1.00 0.00 H new ATOM 0 HB2 LEU A 29 7.255 -2.259 -4.889 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.699 -1.594 -3.329 1.00 0.00 H new ATOM 0 HG LEU A 29 10.092 -2.299 -4.801 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.862 -0.679 -6.637 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.695 -2.014 -6.790 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.156 -0.425 -6.197 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.614 0.073 -4.394 1.00 0.00 H new ATOM 0 HD22 LEU A 29 8.934 0.353 -3.878 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.989 -0.721 -2.929 1.00 0.00 H new ATOM 502 N ILE A 30 6.218 -4.789 -3.247 1.00 0.00 N ATOM 503 CA ILE A 30 5.123 -5.323 -2.478 1.00 0.00 C ATOM 504 C ILE A 30 5.584 -6.481 -1.621 1.00 0.00 C ATOM 505 O ILE A 30 5.439 -6.454 -0.402 1.00 0.00 O ATOM 506 CB ILE A 30 4.005 -5.796 -3.406 1.00 0.00 C ATOM 507 CG1 ILE A 30 3.108 -4.620 -3.772 1.00 0.00 C ATOM 508 CG2 ILE A 30 3.223 -6.928 -2.769 1.00 0.00 C ATOM 509 CD1 ILE A 30 1.897 -5.020 -4.565 1.00 0.00 C ATOM 0 H ILE A 30 6.175 -5.004 -4.243 1.00 0.00 H new ATOM 0 HA ILE A 30 4.748 -4.530 -1.831 1.00 0.00 H new ATOM 0 HB ILE A 30 4.440 -6.187 -4.326 1.00 0.00 H new ATOM 0 HG12 ILE A 30 2.786 -4.119 -2.859 1.00 0.00 H new ATOM 0 HG13 ILE A 30 3.686 -3.896 -4.346 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.432 -7.250 -3.446 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.892 -7.765 -2.569 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.782 -6.584 -1.833 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.302 -4.135 -4.792 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.211 -5.494 -5.495 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.297 -5.721 -3.985 1.00 0.00 H new ATOM 521 N GLU A 31 6.148 -7.494 -2.267 1.00 0.00 N ATOM 522 CA GLU A 31 6.641 -8.658 -1.558 1.00 0.00 C ATOM 523 C GLU A 31 7.438 -8.200 -0.354 1.00 0.00 C ATOM 524 O GLU A 31 7.412 -8.815 0.708 1.00 0.00 O ATOM 525 CB GLU A 31 7.497 -9.510 -2.480 1.00 0.00 C ATOM 526 CG GLU A 31 8.724 -8.824 -2.955 1.00 0.00 C ATOM 527 CD GLU A 31 9.710 -9.770 -3.612 1.00 0.00 C ATOM 528 OE1 GLU A 31 10.248 -10.649 -2.907 1.00 0.00 O ATOM 529 OE2 GLU A 31 9.933 -9.642 -4.833 1.00 0.00 O ATOM 0 H GLU A 31 6.273 -7.529 -3.279 1.00 0.00 H new ATOM 0 HA GLU A 31 5.803 -9.268 -1.221 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.781 -10.423 -1.957 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.901 -9.809 -3.342 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.447 -8.045 -3.665 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.208 -8.330 -2.112 1.00 0.00 H new ATOM 536 N GLU A 32 8.119 -7.082 -0.545 1.00 0.00 N ATOM 537 CA GLU A 32 8.922 -6.461 0.510 1.00 0.00 C ATOM 538 C GLU A 32 8.048 -6.091 1.702 1.00 0.00 C ATOM 539 O GLU A 32 8.188 -6.644 2.793 1.00 0.00 O ATOM 540 CB GLU A 32 9.610 -5.187 -0.003 1.00 0.00 C ATOM 541 CG GLU A 32 10.618 -5.418 -1.111 1.00 0.00 C ATOM 542 CD GLU A 32 11.437 -4.181 -1.419 1.00 0.00 C ATOM 543 OE1 GLU A 32 10.839 -3.149 -1.791 1.00 0.00 O ATOM 544 OE2 GLU A 32 12.678 -4.242 -1.289 1.00 0.00 O ATOM 0 H GLU A 32 8.135 -6.576 -1.431 1.00 0.00 H new ATOM 0 HA GLU A 32 9.677 -7.186 0.815 1.00 0.00 H new ATOM 0 HB2 GLU A 32 8.847 -4.497 -0.362 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.113 -4.700 0.832 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.286 -6.230 -0.826 1.00 0.00 H new ATOM 0 HG3 GLU A 32 10.095 -5.737 -2.013 1.00 0.00 H new ATOM 551 N VAL A 33 7.158 -5.133 1.474 1.00 0.00 N ATOM 552 CA VAL A 33 6.254 -4.643 2.508 1.00 0.00 C ATOM 553 C VAL A 33 5.435 -5.774 3.118 1.00 0.00 C ATOM 554 O VAL A 33 5.296 -5.871 4.335 1.00 0.00 O ATOM 555 CB VAL A 33 5.295 -3.584 1.939 1.00 0.00 C ATOM 556 CG1 VAL A 33 4.619 -2.817 3.064 1.00 0.00 C ATOM 557 CG2 VAL A 33 6.033 -2.646 0.995 1.00 0.00 C ATOM 0 H VAL A 33 7.042 -4.675 0.570 1.00 0.00 H new ATOM 0 HA VAL A 33 6.874 -4.197 3.286 1.00 0.00 H new ATOM 0 HB VAL A 33 4.518 -4.090 1.366 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.944 -2.072 2.642 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.052 -3.509 3.687 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.375 -2.319 3.671 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.338 -1.904 0.603 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.835 -2.142 1.535 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.456 -3.219 0.170 1.00 0.00 H new ATOM 567 N LEU A 34 4.888 -6.619 2.256 1.00 0.00 N ATOM 568 CA LEU A 34 4.076 -7.740 2.670 1.00 0.00 C ATOM 569 C LEU A 34 4.852 -8.706 3.564 1.00 0.00 C ATOM 570 O LEU A 34 4.568 -8.818 4.756 1.00 0.00 O ATOM 571 CB LEU A 34 3.548 -8.412 1.408 1.00 0.00 C ATOM 572 CG LEU A 34 2.883 -9.769 1.576 1.00 0.00 C ATOM 573 CD1 LEU A 34 3.902 -10.889 1.684 1.00 0.00 C ATOM 574 CD2 LEU A 34 1.922 -9.773 2.758 1.00 0.00 C ATOM 0 H LEU A 34 4.999 -6.540 1.245 1.00 0.00 H new ATOM 0 HA LEU A 34 3.241 -7.397 3.281 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.830 -7.738 0.940 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.379 -8.526 0.712 1.00 0.00 H new ATOM 0 HG LEU A 34 2.299 -9.955 0.675 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.385 -11.841 1.803 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.510 -10.917 0.780 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.544 -10.715 2.547 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.463 -10.757 2.851 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.468 -9.540 3.672 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.146 -9.025 2.598 1.00 0.00 H new ATOM 586 N LYS A 35 5.813 -9.413 2.981 1.00 0.00 N ATOM 587 CA LYS A 35 6.618 -10.386 3.730 1.00 0.00 C ATOM 588 C LYS A 35 7.055 -9.820 5.083 1.00 0.00 C ATOM 589 O LYS A 35 6.975 -10.500 6.107 1.00 0.00 O ATOM 590 CB LYS A 35 7.862 -10.805 2.939 1.00 0.00 C ATOM 591 CG LYS A 35 8.933 -9.738 2.902 1.00 0.00 C ATOM 592 CD LYS A 35 10.109 -10.121 2.018 1.00 0.00 C ATOM 593 CE LYS A 35 11.255 -9.133 2.171 1.00 0.00 C ATOM 594 NZ LYS A 35 12.367 -9.419 1.222 1.00 0.00 N ATOM 0 H LYS A 35 6.058 -9.335 1.994 1.00 0.00 H new ATOM 0 HA LYS A 35 5.986 -11.259 3.894 1.00 0.00 H new ATOM 0 HB2 LYS A 35 8.277 -11.711 3.380 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.569 -11.052 1.919 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.500 -8.806 2.540 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.290 -9.551 3.915 1.00 0.00 H new ATOM 0 HD2 LYS A 35 10.452 -11.123 2.277 1.00 0.00 H new ATOM 0 HD3 LYS A 35 9.789 -10.153 0.976 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.886 -8.121 2.003 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.632 -9.170 3.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 13.128 -8.723 1.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 12.736 -10.375 1.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 12.014 -9.359 0.246 1.00 0.00 H new ATOM 608 N ARG A 36 7.536 -8.580 5.070 1.00 0.00 N ATOM 609 CA ARG A 36 8.011 -7.921 6.285 1.00 0.00 C ATOM 610 C ARG A 36 6.860 -7.408 7.143 1.00 0.00 C ATOM 611 O ARG A 36 7.024 -7.177 8.342 1.00 0.00 O ATOM 612 CB ARG A 36 8.952 -6.777 5.929 1.00 0.00 C ATOM 613 CG ARG A 36 10.245 -7.268 5.319 1.00 0.00 C ATOM 614 CD ARG A 36 10.926 -6.195 4.490 1.00 0.00 C ATOM 615 NE ARG A 36 11.079 -4.944 5.228 1.00 0.00 N ATOM 616 CZ ARG A 36 11.650 -3.855 4.723 1.00 0.00 C ATOM 617 NH1 ARG A 36 12.120 -3.862 3.483 1.00 0.00 N ATOM 618 NH2 ARG A 36 11.752 -2.756 5.459 1.00 0.00 N ATOM 0 H ARG A 36 7.608 -8.008 4.228 1.00 0.00 H new ATOM 0 HA ARG A 36 8.551 -8.664 6.871 1.00 0.00 H new ATOM 0 HB2 ARG A 36 8.455 -6.105 5.230 1.00 0.00 H new ATOM 0 HB3 ARG A 36 9.172 -6.198 6.826 1.00 0.00 H new ATOM 0 HG2 ARG A 36 10.918 -7.596 6.111 1.00 0.00 H new ATOM 0 HG3 ARG A 36 10.043 -8.137 4.692 1.00 0.00 H new ATOM 0 HD2 ARG A 36 11.906 -6.550 4.173 1.00 0.00 H new ATOM 0 HD3 ARG A 36 10.345 -6.013 3.586 1.00 0.00 H new ATOM 0 HE ARG A 36 10.728 -4.904 6.185 1.00 0.00 H new ATOM 0 HH11 ARG A 36 12.044 -4.705 2.914 1.00 0.00 H new ATOM 0 HH12 ARG A 36 12.558 -3.025 3.099 1.00 0.00 H new ATOM 0 HH21 ARG A 36 11.392 -2.746 6.413 1.00 0.00 H new ATOM 0 HH22 ARG A 36 12.190 -1.921 5.071 1.00 0.00 H new ATOM 632 N GLY A 37 5.699 -7.226 6.525 1.00 0.00 N ATOM 633 CA GLY A 37 4.543 -6.735 7.250 1.00 0.00 C ATOM 634 C GLY A 37 4.741 -5.319 7.748 1.00 0.00 C ATOM 635 O GLY A 37 4.549 -5.036 8.930 1.00 0.00 O ATOM 0 H GLY A 37 5.538 -7.410 5.535 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.667 -6.772 6.602 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.341 -7.391 8.096 1.00 0.00 H new ATOM 639 N LEU A 38 5.128 -4.426 6.842 1.00 0.00 N ATOM 640 CA LEU A 38 5.355 -3.031 7.192 1.00 0.00 C ATOM 641 C LEU A 38 4.040 -2.250 7.142 1.00 0.00 C ATOM 642 O LEU A 38 3.161 -2.564 6.339 1.00 0.00 O ATOM 643 CB LEU A 38 6.368 -2.401 6.223 1.00 0.00 C ATOM 644 CG LEU A 38 7.700 -3.154 6.035 1.00 0.00 C ATOM 645 CD1 LEU A 38 8.566 -2.395 5.053 1.00 0.00 C ATOM 646 CD2 LEU A 38 8.452 -3.358 7.344 1.00 0.00 C ATOM 0 H LEU A 38 5.291 -4.646 5.859 1.00 0.00 H new ATOM 0 HA LEU A 38 5.754 -2.989 8.205 1.00 0.00 H new ATOM 0 HB2 LEU A 38 5.891 -2.302 5.248 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.592 -1.393 6.572 1.00 0.00 H new ATOM 0 HG LEU A 38 7.466 -4.146 5.650 1.00 0.00 H new ATOM 0 HD11 LEU A 38 9.510 -2.923 4.916 1.00 0.00 H new ATOM 0 HD12 LEU A 38 8.050 -2.320 4.096 1.00 0.00 H new ATOM 0 HD13 LEU A 38 8.763 -1.395 5.439 1.00 0.00 H new ATOM 0 HD21 LEU A 38 9.381 -3.893 7.150 1.00 0.00 H new ATOM 0 HD22 LEU A 38 8.677 -2.389 7.789 1.00 0.00 H new ATOM 0 HD23 LEU A 38 7.836 -3.938 8.031 1.00 0.00 H new ATOM 658 N PRO A 39 3.878 -1.219 7.997 1.00 0.00 N ATOM 659 CA PRO A 39 2.654 -0.413 8.021 1.00 0.00 C ATOM 660 C PRO A 39 2.542 0.500 6.813 1.00 0.00 C ATOM 661 O PRO A 39 3.502 1.179 6.453 1.00 0.00 O ATOM 662 CB PRO A 39 2.795 0.426 9.291 1.00 0.00 C ATOM 663 CG PRO A 39 4.263 0.524 9.523 1.00 0.00 C ATOM 664 CD PRO A 39 4.864 -0.758 8.998 1.00 0.00 C ATOM 0 HA PRO A 39 1.763 -1.040 8.001 1.00 0.00 H new ATOM 0 HB2 PRO A 39 2.348 1.412 9.165 1.00 0.00 H new ATOM 0 HB3 PRO A 39 2.292 -0.046 10.135 1.00 0.00 H new ATOM 0 HG2 PRO A 39 4.681 1.389 9.007 1.00 0.00 H new ATOM 0 HG3 PRO A 39 4.481 0.649 10.584 1.00 0.00 H new ATOM 0 HD2 PRO A 39 5.842 -0.588 8.548 1.00 0.00 H new ATOM 0 HD3 PRO A 39 5.002 -1.491 9.793 1.00 0.00 H new ATOM 672 N VAL A 40 1.368 0.525 6.189 1.00 0.00 N ATOM 673 CA VAL A 40 1.153 1.377 5.027 1.00 0.00 C ATOM 674 C VAL A 40 -0.262 1.964 5.040 1.00 0.00 C ATOM 675 O VAL A 40 -1.170 1.406 5.669 1.00 0.00 O ATOM 676 CB VAL A 40 1.383 0.619 3.700 1.00 0.00 C ATOM 677 CG1 VAL A 40 2.548 -0.361 3.830 1.00 0.00 C ATOM 678 CG2 VAL A 40 0.121 -0.102 3.251 1.00 0.00 C ATOM 0 H VAL A 40 0.558 -0.030 6.466 1.00 0.00 H new ATOM 0 HA VAL A 40 1.884 2.183 5.088 1.00 0.00 H new ATOM 0 HB VAL A 40 1.637 1.354 2.937 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.691 -0.883 2.884 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.456 0.185 4.084 1.00 0.00 H new ATOM 0 HG13 VAL A 40 2.328 -1.085 4.615 1.00 0.00 H new ATOM 0 HG21 VAL A 40 0.315 -0.626 2.315 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.178 -0.821 4.014 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.679 0.623 3.102 1.00 0.00 H new ATOM 688 N TYR A 41 -0.452 3.084 4.339 1.00 0.00 N ATOM 689 CA TYR A 41 -1.757 3.732 4.275 1.00 0.00 C ATOM 690 C TYR A 41 -2.151 3.965 2.827 1.00 0.00 C ATOM 691 O TYR A 41 -1.290 4.090 1.964 1.00 0.00 O ATOM 692 CB TYR A 41 -1.749 5.075 5.024 1.00 0.00 C ATOM 693 CG TYR A 41 -1.549 4.975 6.525 1.00 0.00 C ATOM 694 CD1 TYR A 41 -0.490 4.252 7.055 1.00 0.00 C ATOM 695 CD2 TYR A 41 -2.409 5.619 7.412 1.00 0.00 C ATOM 696 CE1 TYR A 41 -0.290 4.168 8.417 1.00 0.00 C ATOM 697 CE2 TYR A 41 -2.215 5.538 8.777 1.00 0.00 C ATOM 698 CZ TYR A 41 -1.154 4.812 9.275 1.00 0.00 C ATOM 699 OH TYR A 41 -0.957 4.732 10.634 1.00 0.00 O ATOM 0 H TYR A 41 0.281 3.557 3.810 1.00 0.00 H new ATOM 0 HA TYR A 41 -2.482 3.073 4.753 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -0.958 5.700 4.609 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.693 5.586 4.832 1.00 0.00 H new ATOM 0 HD1 TYR A 41 0.191 3.745 6.388 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -3.240 6.190 7.026 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.540 3.600 8.809 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -2.892 6.041 9.452 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.654 5.243 11.096 1.00 0.00 H new ATOM 709 N VAL A 42 -3.450 4.029 2.560 1.00 0.00 N ATOM 710 CA VAL A 42 -3.926 4.260 1.201 1.00 0.00 C ATOM 711 C VAL A 42 -5.157 5.169 1.193 1.00 0.00 C ATOM 712 O VAL A 42 -6.222 4.809 1.691 1.00 0.00 O ATOM 713 CB VAL A 42 -4.230 2.931 0.453 1.00 0.00 C ATOM 714 CG1 VAL A 42 -2.975 2.072 0.341 1.00 0.00 C ATOM 715 CG2 VAL A 42 -5.345 2.155 1.140 1.00 0.00 C ATOM 0 H VAL A 42 -4.186 3.925 3.258 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.119 4.762 0.667 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.565 3.187 -0.552 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -3.212 1.148 -0.186 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.209 2.617 -0.210 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.605 1.836 1.339 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -5.535 1.231 0.594 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -5.048 1.918 2.162 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -6.252 2.759 1.157 1.00 0.00 H new ATOM 725 N GLU A 43 -4.985 6.361 0.623 1.00 0.00 N ATOM 726 CA GLU A 43 -6.064 7.355 0.538 1.00 0.00 C ATOM 727 C GLU A 43 -6.576 7.493 -0.898 1.00 0.00 C ATOM 728 O GLU A 43 -5.972 8.193 -1.712 1.00 0.00 O ATOM 729 CB GLU A 43 -5.549 8.703 1.039 1.00 0.00 C ATOM 730 CG GLU A 43 -6.518 9.857 0.835 1.00 0.00 C ATOM 731 CD GLU A 43 -7.808 9.697 1.619 1.00 0.00 C ATOM 732 OE1 GLU A 43 -7.938 8.697 2.358 1.00 0.00 O ATOM 733 OE2 GLU A 43 -8.688 10.575 1.498 1.00 0.00 O ATOM 0 H GLU A 43 -4.104 6.667 0.210 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.894 7.021 1.160 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.320 8.619 2.101 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.614 8.934 0.529 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.033 10.787 1.131 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.753 9.943 -0.226 1.00 0.00 H new ATOM 740 N THR A 44 -7.672 6.798 -1.216 1.00 0.00 N ATOM 741 CA THR A 44 -8.228 6.821 -2.569 1.00 0.00 C ATOM 742 C THR A 44 -8.825 8.182 -2.917 1.00 0.00 C ATOM 743 O THR A 44 -9.203 8.954 -2.035 1.00 0.00 O ATOM 744 CB THR A 44 -9.283 5.724 -2.729 1.00 0.00 C ATOM 745 OG1 THR A 44 -9.143 4.743 -1.717 1.00 0.00 O ATOM 746 CG2 THR A 44 -9.199 5.007 -4.063 1.00 0.00 C ATOM 0 H THR A 44 -8.189 6.215 -0.557 1.00 0.00 H new ATOM 0 HA THR A 44 -7.408 6.635 -3.262 1.00 0.00 H new ATOM 0 HB THR A 44 -10.244 6.235 -2.660 1.00 0.00 H new ATOM 0 HG1 THR A 44 -9.827 4.051 -1.835 1.00 0.00 H new ATOM 0 HG21 THR A 44 -9.973 4.242 -4.114 1.00 0.00 H new ATOM 0 HG22 THR A 44 -9.344 5.724 -4.871 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.219 4.540 -4.164 1.00 0.00 H new ATOM 754 N ASN A 45 -8.899 8.464 -4.216 1.00 0.00 N ATOM 755 CA ASN A 45 -9.441 9.724 -4.709 1.00 0.00 C ATOM 756 C ASN A 45 -10.904 9.567 -5.119 1.00 0.00 C ATOM 757 O ASN A 45 -11.805 9.699 -4.291 1.00 0.00 O ATOM 758 CB ASN A 45 -8.605 10.222 -5.895 1.00 0.00 C ATOM 759 CG ASN A 45 -9.167 11.484 -6.519 1.00 0.00 C ATOM 760 OD1 ASN A 45 -9.368 12.492 -5.841 1.00 0.00 O ATOM 761 ND2 ASN A 45 -9.415 11.438 -7.825 1.00 0.00 N ATOM 0 H ASN A 45 -8.587 7.829 -4.951 1.00 0.00 H new ATOM 0 HA ASN A 45 -9.394 10.459 -3.905 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.585 10.410 -5.561 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.554 9.439 -6.652 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.786 12.259 -8.303 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.234 10.582 -8.349 1.00 0.00 H new ATOM 768 N LYS A 46 -11.137 9.287 -6.401 1.00 0.00 N ATOM 769 CA LYS A 46 -12.494 9.117 -6.912 1.00 0.00 C ATOM 770 C LYS A 46 -12.538 8.064 -8.016 1.00 0.00 C ATOM 771 O LYS A 46 -13.094 6.981 -7.833 1.00 0.00 O ATOM 772 CB LYS A 46 -13.033 10.448 -7.447 1.00 0.00 C ATOM 773 CG LYS A 46 -13.093 11.553 -6.402 1.00 0.00 C ATOM 774 CD LYS A 46 -13.637 12.850 -6.983 1.00 0.00 C ATOM 775 CE LYS A 46 -12.724 13.413 -8.061 1.00 0.00 C ATOM 776 NZ LYS A 46 -13.238 14.697 -8.611 1.00 0.00 N ATOM 0 H LYS A 46 -10.405 9.174 -7.102 1.00 0.00 H new ATOM 0 HA LYS A 46 -13.121 8.780 -6.087 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -12.404 10.777 -8.274 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -14.033 10.288 -7.851 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -13.723 11.234 -5.571 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -12.096 11.726 -5.998 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -14.628 12.673 -7.402 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -13.754 13.584 -6.186 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -11.728 13.569 -7.647 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -12.625 12.687 -8.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -12.587 15.047 -9.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -14.178 14.544 -9.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -13.309 15.399 -7.847 1.00 0.00 H new ATOM 790 N ASP A 47 -11.951 8.395 -9.164 1.00 0.00 N ATOM 791 CA ASP A 47 -11.924 7.485 -10.306 1.00 0.00 C ATOM 792 C ASP A 47 -11.321 6.137 -9.920 1.00 0.00 C ATOM 793 O ASP A 47 -11.668 5.104 -10.494 1.00 0.00 O ATOM 794 CB ASP A 47 -11.127 8.109 -11.455 1.00 0.00 C ATOM 795 CG ASP A 47 -11.113 7.241 -12.700 1.00 0.00 C ATOM 796 OD1 ASP A 47 -10.573 6.117 -12.636 1.00 0.00 O ATOM 797 OD2 ASP A 47 -11.645 7.686 -13.738 1.00 0.00 O ATOM 0 H ASP A 47 -11.487 9.288 -9.328 1.00 0.00 H new ATOM 0 HA ASP A 47 -12.950 7.316 -10.632 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -11.553 9.082 -11.701 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -10.102 8.283 -11.128 1.00 0.00 H new ATOM 802 N GLY A 48 -10.419 6.154 -8.945 1.00 0.00 N ATOM 803 CA GLY A 48 -9.784 4.930 -8.499 1.00 0.00 C ATOM 804 C GLY A 48 -8.340 5.142 -8.095 1.00 0.00 C ATOM 805 O GLY A 48 -7.736 4.287 -7.448 1.00 0.00 O ATOM 0 H GLY A 48 -10.116 6.996 -8.455 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -10.339 4.523 -7.654 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -9.830 4.189 -9.297 1.00 0.00 H new ATOM 809 N ASN A 49 -7.788 6.291 -8.474 1.00 0.00 N ATOM 810 CA ASN A 49 -6.408 6.623 -8.143 1.00 0.00 C ATOM 811 C ASN A 49 -6.256 6.785 -6.638 1.00 0.00 C ATOM 812 O ASN A 49 -7.090 7.420 -5.995 1.00 0.00 O ATOM 813 CB ASN A 49 -6.005 7.929 -8.835 1.00 0.00 C ATOM 814 CG ASN A 49 -6.303 7.914 -10.325 1.00 0.00 C ATOM 815 OD1 ASN A 49 -5.753 7.099 -11.066 1.00 0.00 O ATOM 816 ND2 ASN A 49 -7.181 8.810 -10.777 1.00 0.00 N ATOM 0 H ASN A 49 -8.277 7.008 -9.011 1.00 0.00 H new ATOM 0 HA ASN A 49 -5.762 5.815 -8.486 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -6.534 8.761 -8.370 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -4.940 8.104 -8.682 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -7.418 8.836 -11.769 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -7.616 9.469 -10.131 1.00 0.00 H new ATOM 823 N ILE A 50 -5.196 6.218 -6.072 1.00 0.00 N ATOM 824 CA ILE A 50 -4.972 6.323 -4.659 1.00 0.00 C ATOM 825 C ILE A 50 -3.493 6.475 -4.325 1.00 0.00 C ATOM 826 O ILE A 50 -2.621 6.087 -5.104 1.00 0.00 O ATOM 827 CB ILE A 50 -5.551 5.114 -3.901 1.00 0.00 C ATOM 828 CG1 ILE A 50 -5.317 5.285 -2.423 1.00 0.00 C ATOM 829 CG2 ILE A 50 -4.916 3.821 -4.356 1.00 0.00 C ATOM 830 CD1 ILE A 50 -6.176 4.392 -1.557 1.00 0.00 C ATOM 0 H ILE A 50 -4.489 5.686 -6.579 1.00 0.00 H new ATOM 0 HA ILE A 50 -5.493 7.224 -4.334 1.00 0.00 H new ATOM 0 HB ILE A 50 -6.619 5.066 -4.112 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -4.268 5.084 -2.206 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -5.505 6.324 -2.154 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -5.348 2.988 -3.801 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -5.099 3.681 -5.421 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -3.842 3.860 -4.175 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -5.948 4.575 -0.507 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -7.228 4.608 -1.743 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -5.972 3.348 -1.796 1.00 0.00 H new ATOM 842 N LYS A 51 -3.227 7.034 -3.149 1.00 0.00 N ATOM 843 CA LYS A 51 -1.870 7.238 -2.677 1.00 0.00 C ATOM 844 C LYS A 51 -1.575 6.234 -1.569 1.00 0.00 C ATOM 845 O LYS A 51 -2.499 5.750 -0.918 1.00 0.00 O ATOM 846 CB LYS A 51 -1.720 8.666 -2.145 1.00 0.00 C ATOM 847 CG LYS A 51 -2.192 9.727 -3.131 1.00 0.00 C ATOM 848 CD LYS A 51 -2.208 11.115 -2.503 1.00 0.00 C ATOM 849 CE LYS A 51 -0.800 11.588 -2.146 1.00 0.00 C ATOM 850 NZ LYS A 51 -0.802 12.977 -1.611 1.00 0.00 N ATOM 0 H LYS A 51 -3.946 7.356 -2.501 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.166 7.092 -3.496 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -2.286 8.763 -1.219 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -0.674 8.847 -1.900 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -1.538 9.730 -4.003 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -3.192 9.476 -3.484 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.665 11.822 -3.195 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.826 11.102 -1.605 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -0.367 10.914 -1.407 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -0.165 11.540 -3.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.034 13.486 -1.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -1.663 13.469 -1.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -0.778 12.949 -0.572 1.00 0.00 H new ATOM 864 N VAL A 52 -0.307 5.913 -1.346 1.00 0.00 N ATOM 865 CA VAL A 52 0.038 4.959 -0.303 1.00 0.00 C ATOM 866 C VAL A 52 0.933 5.586 0.763 1.00 0.00 C ATOM 867 O VAL A 52 2.155 5.448 0.712 1.00 0.00 O ATOM 868 CB VAL A 52 0.728 3.705 -0.873 1.00 0.00 C ATOM 869 CG1 VAL A 52 0.796 2.609 0.180 1.00 0.00 C ATOM 870 CG2 VAL A 52 0.003 3.221 -2.116 1.00 0.00 C ATOM 0 H VAL A 52 0.486 6.292 -1.864 1.00 0.00 H new ATOM 0 HA VAL A 52 -0.904 4.661 0.156 1.00 0.00 H new ATOM 0 HB VAL A 52 1.748 3.966 -1.155 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.286 1.731 -0.240 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.364 2.965 1.040 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -0.213 2.345 0.496 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.503 2.335 -2.507 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.028 2.974 -1.863 1.00 0.00 H new ATOM 0 HG23 VAL A 52 0.013 4.006 -2.872 1.00 0.00 H new ATOM 880 N TYR A 53 0.318 6.266 1.738 1.00 0.00 N ATOM 881 CA TYR A 53 1.077 6.894 2.820 1.00 0.00 C ATOM 882 C TYR A 53 1.679 5.831 3.737 1.00 0.00 C ATOM 883 O TYR A 53 1.176 5.584 4.832 1.00 0.00 O ATOM 884 CB TYR A 53 0.193 7.841 3.639 1.00 0.00 C ATOM 885 CG TYR A 53 -0.203 9.111 2.911 1.00 0.00 C ATOM 886 CD1 TYR A 53 -1.337 9.147 2.104 1.00 0.00 C ATOM 887 CD2 TYR A 53 0.553 10.275 3.029 1.00 0.00 C ATOM 888 CE1 TYR A 53 -1.703 10.303 1.440 1.00 0.00 C ATOM 889 CE2 TYR A 53 0.190 11.432 2.367 1.00 0.00 C ATOM 890 CZ TYR A 53 -0.938 11.440 1.576 1.00 0.00 C ATOM 891 OH TYR A 53 -1.304 12.593 0.921 1.00 0.00 O ATOM 0 H TYR A 53 -0.692 6.393 1.798 1.00 0.00 H new ATOM 0 HA TYR A 53 1.880 7.475 2.367 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.711 7.309 3.936 1.00 0.00 H new ATOM 0 HB3 TYR A 53 0.720 8.110 4.555 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -1.940 8.258 1.995 1.00 0.00 H new ATOM 0 HD2 TYR A 53 1.438 10.273 3.648 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -2.585 10.314 0.817 1.00 0.00 H new ATOM 0 HE2 TYR A 53 0.788 12.326 2.469 1.00 0.00 H new ATOM 0 HH TYR A 53 -0.816 13.354 1.300 1.00 0.00 H new ATOM 901 N ILE A 54 2.752 5.201 3.275 1.00 0.00 N ATOM 902 CA ILE A 54 3.420 4.156 4.043 1.00 0.00 C ATOM 903 C ILE A 54 4.043 4.727 5.323 1.00 0.00 C ATOM 904 O ILE A 54 4.324 5.924 5.398 1.00 0.00 O ATOM 905 CB ILE A 54 4.508 3.456 3.196 1.00 0.00 C ATOM 906 CG1 ILE A 54 5.002 2.194 3.912 1.00 0.00 C ATOM 907 CG2 ILE A 54 5.662 4.410 2.906 1.00 0.00 C ATOM 908 CD1 ILE A 54 6.096 1.436 3.158 1.00 0.00 C ATOM 0 H ILE A 54 3.180 5.396 2.370 1.00 0.00 H new ATOM 0 HA ILE A 54 2.665 3.420 4.320 1.00 0.00 H new ATOM 0 HB ILE A 54 4.073 3.161 2.241 1.00 0.00 H new ATOM 0 HG12 ILE A 54 5.380 2.472 4.896 1.00 0.00 H new ATOM 0 HG13 ILE A 54 4.156 1.525 4.072 1.00 0.00 H new ATOM 0 HG21 ILE A 54 6.416 3.898 2.309 1.00 0.00 H new ATOM 0 HG22 ILE A 54 5.290 5.275 2.356 1.00 0.00 H new ATOM 0 HG23 ILE A 54 6.106 4.741 3.845 1.00 0.00 H new ATOM 0 HD11 ILE A 54 6.390 0.557 3.731 1.00 0.00 H new ATOM 0 HD12 ILE A 54 5.718 1.125 2.184 1.00 0.00 H new ATOM 0 HD13 ILE A 54 6.960 2.086 3.021 1.00 0.00 H new ATOM 920 N THR A 55 4.245 3.875 6.334 1.00 0.00 N ATOM 921 CA THR A 55 4.816 4.319 7.602 1.00 0.00 C ATOM 922 C THR A 55 6.148 3.627 7.904 1.00 0.00 C ATOM 923 O THR A 55 6.180 2.585 8.557 1.00 0.00 O ATOM 924 CB THR A 55 3.834 4.061 8.746 1.00 0.00 C ATOM 925 OG1 THR A 55 2.622 4.759 8.530 1.00 0.00 O ATOM 926 CG2 THR A 55 4.368 4.477 10.102 1.00 0.00 C ATOM 0 H THR A 55 4.022 2.880 6.296 1.00 0.00 H new ATOM 0 HA THR A 55 5.005 5.389 7.513 1.00 0.00 H new ATOM 0 HB THR A 55 3.675 2.983 8.753 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.974 4.164 8.099 1.00 0.00 H new ATOM 0 HG21 THR A 55 3.621 4.266 10.867 1.00 0.00 H new ATOM 0 HG22 THR A 55 5.279 3.920 10.321 1.00 0.00 H new ATOM 0 HG23 THR A 55 4.588 5.544 10.094 1.00 0.00 H new ATOM 934 N GLN A 56 7.246 4.225 7.451 1.00 0.00 N ATOM 935 CA GLN A 56 8.576 3.683 7.702 1.00 0.00 C ATOM 936 C GLN A 56 9.493 4.771 8.237 1.00 0.00 C ATOM 937 O GLN A 56 9.169 5.956 8.166 1.00 0.00 O ATOM 938 CB GLN A 56 9.186 3.068 6.435 1.00 0.00 C ATOM 939 CG GLN A 56 8.827 3.791 5.147 1.00 0.00 C ATOM 940 CD GLN A 56 8.674 5.289 5.316 1.00 0.00 C ATOM 941 OE1 GLN A 56 7.451 5.774 5.121 1.00 0.00 O flip ATOM 942 NE2 GLN A 56 9.633 5.998 5.621 1.00 0.00 N flip ATOM 0 H GLN A 56 7.240 5.088 6.907 1.00 0.00 H new ATOM 0 HA GLN A 56 8.474 2.892 8.445 1.00 0.00 H new ATOM 0 HB2 GLN A 56 10.271 3.055 6.539 1.00 0.00 H new ATOM 0 HB3 GLN A 56 8.861 2.031 6.357 1.00 0.00 H new ATOM 0 HG2 GLN A 56 9.598 3.594 4.402 1.00 0.00 H new ATOM 0 HG3 GLN A 56 7.896 3.381 4.757 1.00 0.00 H new ATOM 0 HE21 GLN A 56 10.553 5.580 5.760 1.00 0.00 H new ATOM 0 HE22 GLN A 56 9.508 7.004 5.735 1.00 0.00 H new ATOM 951 N ASP A 57 10.633 4.362 8.779 1.00 0.00 N ATOM 952 CA ASP A 57 11.599 5.302 9.333 1.00 0.00 C ATOM 953 C ASP A 57 11.000 6.084 10.503 1.00 0.00 C ATOM 954 O ASP A 57 11.668 6.922 11.108 1.00 0.00 O ATOM 955 CB ASP A 57 12.084 6.272 8.251 1.00 0.00 C ATOM 956 CG ASP A 57 12.772 5.560 7.104 1.00 0.00 C ATOM 957 OD1 ASP A 57 12.121 4.718 6.450 1.00 0.00 O ATOM 958 OD2 ASP A 57 13.963 5.845 6.856 1.00 0.00 O ATOM 0 H ASP A 57 10.912 3.383 8.847 1.00 0.00 H new ATOM 0 HA ASP A 57 12.448 4.727 9.703 1.00 0.00 H new ATOM 0 HB2 ASP A 57 11.235 6.838 7.867 1.00 0.00 H new ATOM 0 HB3 ASP A 57 12.773 6.992 8.694 1.00 0.00 H new ATOM 963 N GLY A 58 9.735 5.804 10.817 1.00 0.00 N ATOM 964 CA GLY A 58 9.069 6.490 11.913 1.00 0.00 C ATOM 965 C GLY A 58 8.142 7.595 11.438 1.00 0.00 C ATOM 966 O GLY A 58 7.380 8.153 12.226 1.00 0.00 O ATOM 0 H GLY A 58 9.161 5.115 10.332 1.00 0.00 H new ATOM 0 HA2 GLY A 58 8.497 5.767 12.494 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.820 6.913 12.580 1.00 0.00 H new ATOM 970 N ILE A 59 8.208 7.913 10.147 1.00 0.00 N ATOM 971 CA ILE A 59 7.368 8.961 9.575 1.00 0.00 C ATOM 972 C ILE A 59 6.603 8.446 8.356 1.00 0.00 C ATOM 973 O ILE A 59 7.027 7.489 7.705 1.00 0.00 O ATOM 974 CB ILE A 59 8.211 10.190 9.166 1.00 0.00 C ATOM 975 CG1 ILE A 59 8.977 10.739 10.377 1.00 0.00 C ATOM 976 CG2 ILE A 59 7.333 11.277 8.554 1.00 0.00 C ATOM 977 CD1 ILE A 59 8.081 11.217 11.501 1.00 0.00 C ATOM 0 H ILE A 59 8.833 7.461 9.479 1.00 0.00 H new ATOM 0 HA ILE A 59 6.656 9.259 10.344 1.00 0.00 H new ATOM 0 HB ILE A 59 8.930 9.872 8.411 1.00 0.00 H new ATOM 0 HG12 ILE A 59 9.640 9.962 10.758 1.00 0.00 H new ATOM 0 HG13 ILE A 59 9.609 11.566 10.052 1.00 0.00 H new ATOM 0 HG21 ILE A 59 7.951 12.130 8.275 1.00 0.00 H new ATOM 0 HG22 ILE A 59 6.834 10.885 7.668 1.00 0.00 H new ATOM 0 HG23 ILE A 59 6.585 11.593 9.281 1.00 0.00 H new ATOM 0 HD11 ILE A 59 8.694 11.591 12.321 1.00 0.00 H new ATOM 0 HD12 ILE A 59 7.436 12.016 11.137 1.00 0.00 H new ATOM 0 HD13 ILE A 59 7.468 10.388 11.855 1.00 0.00 H new ATOM 989 N THR A 60 5.476 9.086 8.050 1.00 0.00 N ATOM 990 CA THR A 60 4.659 8.691 6.909 1.00 0.00 C ATOM 991 C THR A 60 5.067 9.463 5.656 1.00 0.00 C ATOM 992 O THR A 60 5.720 10.503 5.743 1.00 0.00 O ATOM 993 CB THR A 60 3.179 8.927 7.208 1.00 0.00 C ATOM 994 OG1 THR A 60 2.374 8.515 6.118 1.00 0.00 O ATOM 995 CG2 THR A 60 2.853 10.376 7.496 1.00 0.00 C ATOM 0 H THR A 60 5.110 9.879 8.577 1.00 0.00 H new ATOM 0 HA THR A 60 4.820 7.628 6.729 1.00 0.00 H new ATOM 0 HB THR A 60 2.967 8.337 8.100 1.00 0.00 H new ATOM 0 HG1 THR A 60 1.873 7.711 6.367 1.00 0.00 H new ATOM 0 HG21 THR A 60 1.787 10.475 7.700 1.00 0.00 H new ATOM 0 HG22 THR A 60 3.421 10.711 8.363 1.00 0.00 H new ATOM 0 HG23 THR A 60 3.115 10.987 6.632 1.00 0.00 H new ATOM 1003 N GLN A 61 4.677 8.945 4.492 1.00 0.00 N ATOM 1004 CA GLN A 61 4.998 9.578 3.218 1.00 0.00 C ATOM 1005 C GLN A 61 4.419 8.770 2.062 1.00 0.00 C ATOM 1006 O GLN A 61 4.172 7.571 2.199 1.00 0.00 O ATOM 1007 CB GLN A 61 6.516 9.706 3.051 1.00 0.00 C ATOM 1008 CG GLN A 61 7.258 8.390 3.223 1.00 0.00 C ATOM 1009 CD GLN A 61 8.731 8.498 2.881 1.00 0.00 C ATOM 1010 OE1 GLN A 61 9.589 8.271 3.869 1.00 0.00 O flip ATOM 1011 NE2 GLN A 61 9.094 8.789 1.740 1.00 0.00 N flip ATOM 0 H GLN A 61 4.136 8.085 4.407 1.00 0.00 H new ATOM 0 HA GLN A 61 4.556 10.574 3.211 1.00 0.00 H new ATOM 0 HB2 GLN A 61 6.732 10.109 2.062 1.00 0.00 H new ATOM 0 HB3 GLN A 61 6.894 10.425 3.778 1.00 0.00 H new ATOM 0 HG2 GLN A 61 7.153 8.051 4.253 1.00 0.00 H new ATOM 0 HG3 GLN A 61 6.797 7.632 2.589 1.00 0.00 H new ATOM 0 HE21 GLN A 61 8.400 8.955 1.011 1.00 0.00 H new ATOM 0 HE22 GLN A 61 10.088 8.864 1.525 1.00 0.00 H new ATOM 1020 N PRO A 62 4.198 9.407 0.898 1.00 0.00 N ATOM 1021 CA PRO A 62 3.656 8.726 -0.276 1.00 0.00 C ATOM 1022 C PRO A 62 4.724 7.903 -0.979 1.00 0.00 C ATOM 1023 O PRO A 62 5.853 8.363 -1.152 1.00 0.00 O ATOM 1024 CB PRO A 62 3.211 9.886 -1.165 1.00 0.00 C ATOM 1025 CG PRO A 62 4.187 10.955 -0.862 1.00 0.00 C ATOM 1026 CD PRO A 62 4.471 10.833 0.622 1.00 0.00 C ATOM 0 HA PRO A 62 2.857 8.027 -0.030 1.00 0.00 H new ATOM 0 HB2 PRO A 62 3.231 9.613 -2.220 1.00 0.00 H new ATOM 0 HB3 PRO A 62 2.192 10.198 -0.936 1.00 0.00 H new ATOM 0 HG2 PRO A 62 5.098 10.832 -1.448 1.00 0.00 H new ATOM 0 HG3 PRO A 62 3.782 11.937 -1.105 1.00 0.00 H new ATOM 0 HD2 PRO A 62 5.501 11.100 0.859 1.00 0.00 H new ATOM 0 HD3 PRO A 62 3.829 11.488 1.211 1.00 0.00 H new ATOM 1034 N PHE A 63 4.373 6.691 -1.387 1.00 0.00 N ATOM 1035 CA PHE A 63 5.342 5.838 -2.077 1.00 0.00 C ATOM 1036 C PHE A 63 5.774 6.538 -3.372 1.00 0.00 C ATOM 1037 O PHE A 63 5.033 7.382 -3.878 1.00 0.00 O ATOM 1038 CB PHE A 63 4.768 4.440 -2.388 1.00 0.00 C ATOM 1039 CG PHE A 63 5.748 3.322 -2.132 1.00 0.00 C ATOM 1040 CD1 PHE A 63 6.280 3.131 -0.863 1.00 0.00 C ATOM 1041 CD2 PHE A 63 6.143 2.463 -3.152 1.00 0.00 C ATOM 1042 CE1 PHE A 63 7.181 2.112 -0.617 1.00 0.00 C ATOM 1043 CE2 PHE A 63 7.044 1.445 -2.907 1.00 0.00 C ATOM 1044 CZ PHE A 63 7.562 1.269 -1.640 1.00 0.00 C ATOM 0 H PHE A 63 3.448 6.280 -1.259 1.00 0.00 H new ATOM 0 HA PHE A 63 6.200 5.686 -1.422 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.876 4.278 -1.782 1.00 0.00 H new ATOM 0 HB3 PHE A 63 4.455 4.407 -3.432 1.00 0.00 H new ATOM 0 HD1 PHE A 63 5.986 3.788 -0.058 1.00 0.00 H new ATOM 0 HD2 PHE A 63 5.741 2.593 -4.146 1.00 0.00 H new ATOM 0 HE1 PHE A 63 7.586 1.976 0.375 1.00 0.00 H new ATOM 0 HE2 PHE A 63 7.344 0.786 -3.708 1.00 0.00 H new ATOM 0 HZ PHE A 63 8.265 0.472 -1.450 1.00 0.00 H new ATOM 1054 N PRO A 64 6.960 6.229 -3.950 1.00 0.00 N ATOM 1055 CA PRO A 64 7.394 6.887 -5.186 1.00 0.00 C ATOM 1056 C PRO A 64 6.429 6.618 -6.348 1.00 0.00 C ATOM 1057 O PRO A 64 5.901 7.562 -6.935 1.00 0.00 O ATOM 1058 CB PRO A 64 8.784 6.299 -5.469 1.00 0.00 C ATOM 1059 CG PRO A 64 9.212 5.668 -4.189 1.00 0.00 C ATOM 1060 CD PRO A 64 7.954 5.245 -3.482 1.00 0.00 C ATOM 0 HA PRO A 64 7.415 7.972 -5.080 1.00 0.00 H new ATOM 0 HB2 PRO A 64 8.744 5.566 -6.275 1.00 0.00 H new ATOM 0 HB3 PRO A 64 9.484 7.075 -5.778 1.00 0.00 H new ATOM 0 HG2 PRO A 64 9.859 4.811 -4.376 1.00 0.00 H new ATOM 0 HG3 PRO A 64 9.781 6.371 -3.581 1.00 0.00 H new ATOM 0 HD2 PRO A 64 7.667 4.227 -3.744 1.00 0.00 H new ATOM 0 HD3 PRO A 64 8.071 5.274 -2.399 1.00 0.00 H new ATOM 1068 N PRO A 65 6.169 5.332 -6.693 1.00 0.00 N ATOM 1069 CA PRO A 65 5.246 4.972 -7.774 1.00 0.00 C ATOM 1070 C PRO A 65 4.006 5.861 -7.820 1.00 0.00 C ATOM 1071 O PRO A 65 3.398 6.082 -6.751 1.00 0.00 O ATOM 1072 CB PRO A 65 4.874 3.546 -7.377 1.00 0.00 C ATOM 1073 CG PRO A 65 6.153 2.995 -6.899 1.00 0.00 C ATOM 1074 CD PRO A 65 6.728 4.110 -6.059 1.00 0.00 C ATOM 1075 OXT PRO A 65 3.654 6.328 -8.923 1.00 0.00 O ATOM 0 HA PRO A 65 5.684 5.081 -8.766 1.00 0.00 H new ATOM 0 HB2 PRO A 65 4.111 3.529 -6.599 1.00 0.00 H new ATOM 0 HB3 PRO A 65 4.481 2.981 -8.222 1.00 0.00 H new ATOM 0 HG2 PRO A 65 6.005 2.088 -6.314 1.00 0.00 H new ATOM 0 HG3 PRO A 65 6.813 2.736 -7.727 1.00 0.00 H new ATOM 0 HD2 PRO A 65 6.427 4.024 -5.015 1.00 0.00 H new ATOM 0 HD3 PRO A 65 7.818 4.108 -6.078 1.00 0.00 H new TER 1083 PRO A 65