USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 412 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 8 ASN : amide:sc= -0.0291 K(o=-0.029,f=-1.8!) USER MOD Set 1.2: A 55 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 49 THR OG1 : rot -39:sc= 1.1 USER MOD Set 2.2: A 51 THR OG1 : rot 34:sc= -1.93! USER MOD Set 3.1: A 44 THR OG1 : rot 12:sc= -0.582 USER MOD Set 3.2: A 53 THR OG1 : rot 169:sc=-0.00893 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 38:sc= -0.445 USER MOD Single : A 25 THR OG1 : rot -170:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.0895 K(o=-0.09,f=-0.98) USER MOD Single : A 37 ASN : amide:sc= -0.87 K(o=-0.87,f=-4.6!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -148:sc= 0.413 (180deg=-0.552) USER MOD ----------------------------------------------------------------- ATOM 31 N PHE A 3 9.014 1.426 2.853 1.00 0.00 N ATOM 32 CA PHE A 3 7.931 1.825 1.895 1.00 0.00 C ATOM 33 C PHE A 3 6.657 2.198 2.663 1.00 0.00 C ATOM 34 O PHE A 3 6.525 1.899 3.834 1.00 0.00 O ATOM 35 CB PHE A 3 7.695 0.588 1.018 1.00 0.00 C ATOM 36 CG PHE A 3 8.972 0.232 0.290 1.00 0.00 C ATOM 37 CD1 PHE A 3 9.621 1.194 -0.495 1.00 0.00 C ATOM 38 CD2 PHE A 3 9.511 -1.057 0.404 1.00 0.00 C ATOM 39 CE1 PHE A 3 10.807 0.868 -1.164 1.00 0.00 C ATOM 40 CE2 PHE A 3 10.696 -1.382 -0.267 1.00 0.00 C ATOM 41 CZ PHE A 3 11.344 -0.419 -1.050 1.00 0.00 C ATOM 0 HA PHE A 3 8.206 2.695 1.299 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.370 -0.250 1.634 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.898 0.785 0.301 1.00 0.00 H new ATOM 0 HD1 PHE A 3 9.206 2.187 -0.584 1.00 0.00 H new ATOM 0 HD2 PHE A 3 9.012 -1.799 1.009 1.00 0.00 H new ATOM 0 HE1 PHE A 3 11.307 1.610 -1.768 1.00 0.00 H new ATOM 0 HE2 PHE A 3 11.110 -2.376 -0.181 1.00 0.00 H new ATOM 0 HZ PHE A 3 12.259 -0.670 -1.566 1.00 0.00 H new ATOM 51 N LYS A 4 5.725 2.855 2.016 1.00 0.00 N ATOM 52 CA LYS A 4 4.464 3.256 2.714 1.00 0.00 C ATOM 53 C LYS A 4 3.257 3.088 1.790 1.00 0.00 C ATOM 54 O LYS A 4 3.376 3.164 0.586 1.00 0.00 O ATOM 55 CB LYS A 4 4.650 4.735 3.056 1.00 0.00 C ATOM 56 CG LYS A 4 3.569 5.169 4.049 1.00 0.00 C ATOM 57 CD LYS A 4 3.747 6.653 4.386 1.00 0.00 C ATOM 58 CE LYS A 4 2.376 7.331 4.475 1.00 0.00 C ATOM 59 NZ LYS A 4 2.452 8.199 5.684 1.00 0.00 N ATOM 0 H LYS A 4 5.783 3.131 1.036 1.00 0.00 H new ATOM 0 HA LYS A 4 4.281 2.642 3.596 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.639 4.899 3.484 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.591 5.339 2.151 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.580 4.998 3.623 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.633 4.569 4.957 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.278 6.760 5.332 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.355 7.139 3.623 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.167 7.918 3.580 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.577 6.595 4.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.548 8.697 5.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.645 7.612 6.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.216 8.894 5.565 1.00 0.00 H new ATOM 73 N LEU A 5 2.095 2.883 2.356 1.00 0.00 N ATOM 74 CA LEU A 5 0.860 2.733 1.530 1.00 0.00 C ATOM 75 C LEU A 5 -0.355 3.187 2.340 1.00 0.00 C ATOM 76 O LEU A 5 -0.495 2.854 3.502 1.00 0.00 O ATOM 77 CB LEU A 5 0.752 1.241 1.197 1.00 0.00 C ATOM 78 CG LEU A 5 0.019 1.068 -0.147 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.802 0.115 -1.057 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.381 0.497 0.101 1.00 0.00 C ATOM 0 H LEU A 5 1.948 2.813 3.363 1.00 0.00 H new ATOM 0 HA LEU A 5 0.900 3.337 0.623 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.746 0.797 1.142 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.213 0.719 1.988 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.061 2.041 -0.633 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.274 0.000 -2.004 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.796 0.523 -1.242 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.894 -0.857 -0.573 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.898 0.375 -0.851 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.297 -0.471 0.595 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.945 1.180 0.736 1.00 0.00 H new ATOM 92 N ILE A 6 -1.227 3.950 1.738 1.00 0.00 N ATOM 93 CA ILE A 6 -2.433 4.439 2.467 1.00 0.00 C ATOM 94 C ILE A 6 -3.682 3.699 1.975 1.00 0.00 C ATOM 95 O ILE A 6 -3.901 3.555 0.787 1.00 0.00 O ATOM 96 CB ILE A 6 -2.503 5.931 2.131 1.00 0.00 C ATOM 97 CG1 ILE A 6 -1.254 6.634 2.691 1.00 0.00 C ATOM 98 CG2 ILE A 6 -3.769 6.558 2.733 1.00 0.00 C ATOM 99 CD1 ILE A 6 -1.212 6.514 4.220 1.00 0.00 C ATOM 0 H ILE A 6 -1.156 4.257 0.768 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.379 4.268 3.542 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.540 6.052 1.048 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.356 6.191 2.260 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.261 7.685 2.403 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.803 7.619 2.485 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.650 6.062 2.326 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.754 6.439 3.816 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.322 7.016 4.600 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.101 6.979 4.646 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.182 5.461 4.502 1.00 0.00 H new ATOM 111 N ILE A 7 -4.497 3.232 2.885 1.00 0.00 N ATOM 112 CA ILE A 7 -5.735 2.500 2.485 1.00 0.00 C ATOM 113 C ILE A 7 -6.879 3.492 2.254 1.00 0.00 C ATOM 114 O ILE A 7 -7.380 4.099 3.182 1.00 0.00 O ATOM 115 CB ILE A 7 -6.055 1.572 3.663 1.00 0.00 C ATOM 116 CG1 ILE A 7 -4.877 0.622 3.906 1.00 0.00 C ATOM 117 CG2 ILE A 7 -7.305 0.748 3.344 1.00 0.00 C ATOM 118 CD1 ILE A 7 -5.050 -0.068 5.260 1.00 0.00 C ATOM 0 H ILE A 7 -4.358 3.327 3.891 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.603 1.942 1.558 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.230 2.174 4.554 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.826 -0.122 3.111 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.939 1.176 3.885 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.530 0.089 4.183 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.148 1.417 3.172 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.128 0.150 2.450 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.213 -0.744 5.434 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.080 0.683 6.050 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.981 -0.635 5.263 1.00 0.00 H new ATOM 130 N ASN A 8 -7.296 3.654 1.025 1.00 0.00 N ATOM 131 CA ASN A 8 -8.413 4.599 0.728 1.00 0.00 C ATOM 132 C ASN A 8 -9.712 3.817 0.531 1.00 0.00 C ATOM 133 O ASN A 8 -10.397 3.970 -0.462 1.00 0.00 O ATOM 134 CB ASN A 8 -8.005 5.308 -0.567 1.00 0.00 C ATOM 135 CG ASN A 8 -7.091 6.498 -0.248 1.00 0.00 C ATOM 136 OD1 ASN A 8 -6.782 6.759 0.899 1.00 0.00 O ATOM 137 ND2 ASN A 8 -6.643 7.237 -1.225 1.00 0.00 N ATOM 0 H ASN A 8 -6.910 3.172 0.213 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.585 5.310 1.536 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.490 4.610 -1.227 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.892 5.653 -1.098 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.035 8.032 -1.026 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.901 7.020 -2.188 1.00 0.00 H new ATOM 144 N GLY A 9 -10.047 2.976 1.476 1.00 0.00 N ATOM 145 CA GLY A 9 -11.296 2.169 1.360 1.00 0.00 C ATOM 146 C GLY A 9 -12.485 2.987 1.864 1.00 0.00 C ATOM 147 O GLY A 9 -12.381 3.723 2.827 1.00 0.00 O ATOM 0 H GLY A 9 -9.506 2.814 2.326 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.457 1.877 0.322 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.202 1.250 1.939 1.00 0.00 H new ATOM 151 N LYS A 10 -13.613 2.866 1.212 1.00 0.00 N ATOM 152 CA LYS A 10 -14.823 3.634 1.632 1.00 0.00 C ATOM 153 C LYS A 10 -15.175 3.337 3.094 1.00 0.00 C ATOM 154 O LYS A 10 -15.675 4.188 3.805 1.00 0.00 O ATOM 155 CB LYS A 10 -15.945 3.156 0.707 1.00 0.00 C ATOM 156 CG LYS A 10 -15.580 3.471 -0.746 1.00 0.00 C ATOM 157 CD LYS A 10 -16.846 3.466 -1.605 1.00 0.00 C ATOM 158 CE LYS A 10 -16.545 4.109 -2.962 1.00 0.00 C ATOM 159 NZ LYS A 10 -17.761 4.905 -3.288 1.00 0.00 N ATOM 0 H LYS A 10 -13.748 2.263 0.400 1.00 0.00 H new ATOM 0 HA LYS A 10 -14.662 4.710 1.560 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.100 2.084 0.830 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -16.882 3.646 0.972 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -15.091 4.443 -0.806 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -14.870 2.734 -1.122 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -17.199 2.444 -1.745 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -17.643 4.012 -1.100 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -15.660 4.743 -2.911 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -16.352 3.353 -3.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -17.631 5.377 -4.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -18.586 4.274 -3.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -17.916 5.621 -2.550 1.00 0.00 H new ATOM 173 N THR A 11 -14.918 2.134 3.543 1.00 0.00 N ATOM 174 CA THR A 11 -15.237 1.772 4.957 1.00 0.00 C ATOM 175 C THR A 11 -13.951 1.500 5.743 1.00 0.00 C ATOM 176 O THR A 11 -13.897 1.691 6.943 1.00 0.00 O ATOM 177 CB THR A 11 -16.084 0.502 4.859 1.00 0.00 C ATOM 178 OG1 THR A 11 -17.041 0.653 3.819 1.00 0.00 O ATOM 179 CG2 THR A 11 -16.803 0.262 6.187 1.00 0.00 C ATOM 0 H THR A 11 -14.500 1.386 2.990 1.00 0.00 H new ATOM 0 HA THR A 11 -15.760 2.574 5.478 1.00 0.00 H new ATOM 0 HB THR A 11 -15.440 -0.349 4.640 1.00 0.00 H new ATOM 0 HG1 THR A 11 -17.584 -0.160 3.753 1.00 0.00 H new ATOM 0 HG21 THR A 11 -17.406 -0.643 6.116 1.00 0.00 H new ATOM 0 HG22 THR A 11 -16.068 0.146 6.983 1.00 0.00 H new ATOM 0 HG23 THR A 11 -17.449 1.112 6.410 1.00 0.00 H new ATOM 187 N LEU A 12 -12.919 1.054 5.073 1.00 0.00 N ATOM 188 CA LEU A 12 -11.632 0.764 5.776 1.00 0.00 C ATOM 189 C LEU A 12 -10.553 1.759 5.341 1.00 0.00 C ATOM 190 O LEU A 12 -10.398 2.046 4.169 1.00 0.00 O ATOM 191 CB LEU A 12 -11.258 -0.654 5.346 1.00 0.00 C ATOM 192 CG LEU A 12 -12.276 -1.644 5.913 1.00 0.00 C ATOM 193 CD1 LEU A 12 -12.263 -2.926 5.078 1.00 0.00 C ATOM 194 CD2 LEU A 12 -11.910 -1.977 7.362 1.00 0.00 C ATOM 0 H LEU A 12 -12.912 0.878 4.068 1.00 0.00 H new ATOM 0 HA LEU A 12 -11.725 0.852 6.859 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.236 -0.722 4.258 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.258 -0.901 5.701 1.00 0.00 H new ATOM 0 HG LEU A 12 -13.271 -1.200 5.881 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -12.989 -3.631 5.483 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.522 -2.691 4.046 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -11.268 -3.371 5.110 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.635 -2.683 7.767 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.915 -2.421 7.393 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.919 -1.065 7.958 1.00 0.00 H new ATOM 206 N LYS A 13 -9.807 2.286 6.280 1.00 0.00 N ATOM 207 CA LYS A 13 -8.733 3.264 5.931 1.00 0.00 C ATOM 208 C LYS A 13 -7.524 3.079 6.853 1.00 0.00 C ATOM 209 O LYS A 13 -7.532 2.245 7.739 1.00 0.00 O ATOM 210 CB LYS A 13 -9.365 4.640 6.147 1.00 0.00 C ATOM 211 CG LYS A 13 -10.327 4.949 4.998 1.00 0.00 C ATOM 212 CD LYS A 13 -11.025 6.285 5.261 1.00 0.00 C ATOM 213 CE LYS A 13 -12.450 6.236 4.705 1.00 0.00 C ATOM 214 NZ LYS A 13 -13.282 6.939 5.721 1.00 0.00 N ATOM 0 H LYS A 13 -9.896 2.080 7.275 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.375 3.134 4.910 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.899 4.661 7.097 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.589 5.404 6.200 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.782 4.991 4.055 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.066 4.153 4.904 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.048 6.491 6.331 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.468 7.096 4.792 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.512 6.728 3.734 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.784 5.208 4.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -14.275 6.947 5.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -13.208 6.444 6.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.945 7.917 5.829 1.00 0.00 H new ATOM 228 N GLY A 14 -6.487 3.853 6.650 1.00 0.00 N ATOM 229 CA GLY A 14 -5.275 3.732 7.509 1.00 0.00 C ATOM 230 C GLY A 14 -4.022 3.694 6.632 1.00 0.00 C ATOM 231 O GLY A 14 -4.104 3.622 5.420 1.00 0.00 O ATOM 0 H GLY A 14 -6.430 4.566 5.922 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.222 4.574 8.200 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.335 2.827 8.113 1.00 0.00 H new ATOM 235 N GLU A 15 -2.863 3.741 7.239 1.00 0.00 N ATOM 236 CA GLU A 15 -1.593 3.707 6.452 1.00 0.00 C ATOM 237 C GLU A 15 -0.793 2.445 6.796 1.00 0.00 C ATOM 238 O GLU A 15 -1.103 1.748 7.745 1.00 0.00 O ATOM 239 CB GLU A 15 -0.827 4.969 6.869 1.00 0.00 C ATOM 240 CG GLU A 15 -0.571 4.955 8.380 1.00 0.00 C ATOM 241 CD GLU A 15 0.420 6.064 8.741 1.00 0.00 C ATOM 242 OE1 GLU A 15 0.203 7.186 8.315 1.00 0.00 O ATOM 243 OE2 GLU A 15 1.378 5.771 9.437 1.00 0.00 O ATOM 0 H GLU A 15 -2.742 3.802 8.250 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.773 3.684 5.377 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.120 5.023 6.332 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.398 5.857 6.597 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.507 5.100 8.919 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.175 3.986 8.683 1.00 0.00 H new ATOM 250 N THR A 16 0.230 2.148 6.034 1.00 0.00 N ATOM 251 CA THR A 16 1.049 0.929 6.321 1.00 0.00 C ATOM 252 C THR A 16 2.402 1.003 5.606 1.00 0.00 C ATOM 253 O THR A 16 2.509 1.525 4.514 1.00 0.00 O ATOM 254 CB THR A 16 0.223 -0.248 5.788 1.00 0.00 C ATOM 255 OG1 THR A 16 0.940 -1.456 5.995 1.00 0.00 O ATOM 256 CG2 THR A 16 -0.051 -0.068 4.291 1.00 0.00 C ATOM 0 H THR A 16 0.533 2.695 5.228 1.00 0.00 H new ATOM 0 HA THR A 16 1.264 0.828 7.385 1.00 0.00 H new ATOM 0 HB THR A 16 -0.728 -0.286 6.320 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.414 -2.211 5.657 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.638 -0.910 3.925 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.605 0.857 4.131 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.895 -0.023 3.751 1.00 0.00 H new ATOM 264 N THR A 17 3.432 0.473 6.216 1.00 0.00 N ATOM 265 CA THR A 17 4.782 0.496 5.579 1.00 0.00 C ATOM 266 C THR A 17 5.428 -0.886 5.674 1.00 0.00 C ATOM 267 O THR A 17 5.073 -1.687 6.518 1.00 0.00 O ATOM 268 CB THR A 17 5.596 1.508 6.383 1.00 0.00 C ATOM 269 OG1 THR A 17 5.503 1.197 7.767 1.00 0.00 O ATOM 270 CG2 THR A 17 5.060 2.918 6.138 1.00 0.00 C ATOM 0 H THR A 17 3.395 0.024 7.131 1.00 0.00 H new ATOM 0 HA THR A 17 4.729 0.763 4.524 1.00 0.00 H new ATOM 0 HB THR A 17 6.638 1.463 6.068 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.026 1.845 8.284 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.645 3.635 6.714 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.136 3.157 5.077 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.016 2.969 6.447 1.00 0.00 H new ATOM 278 N THR A 18 6.375 -1.169 4.816 1.00 0.00 N ATOM 279 CA THR A 18 7.048 -2.491 4.853 1.00 0.00 C ATOM 280 C THR A 18 8.553 -2.305 4.579 1.00 0.00 C ATOM 281 O THR A 18 8.995 -1.250 4.165 1.00 0.00 O ATOM 282 CB THR A 18 6.314 -3.317 3.760 1.00 0.00 C ATOM 283 OG1 THR A 18 5.487 -4.282 4.394 1.00 0.00 O ATOM 284 CG2 THR A 18 7.294 -4.041 2.832 1.00 0.00 C ATOM 0 H THR A 18 6.709 -0.535 4.090 1.00 0.00 H new ATOM 0 HA THR A 18 6.994 -3.001 5.815 1.00 0.00 H new ATOM 0 HB THR A 18 5.725 -2.627 3.156 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.090 -3.893 5.201 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.737 -4.606 2.084 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.932 -3.310 2.335 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.912 -4.723 3.416 1.00 0.00 H new ATOM 292 N GLU A 19 9.328 -3.336 4.796 1.00 0.00 N ATOM 293 CA GLU A 19 10.795 -3.251 4.539 1.00 0.00 C ATOM 294 C GLU A 19 11.201 -4.353 3.559 1.00 0.00 C ATOM 295 O GLU A 19 11.040 -5.527 3.837 1.00 0.00 O ATOM 296 CB GLU A 19 11.451 -3.470 5.903 1.00 0.00 C ATOM 297 CG GLU A 19 12.972 -3.362 5.761 1.00 0.00 C ATOM 298 CD GLU A 19 13.559 -2.713 7.016 1.00 0.00 C ATOM 299 OE1 GLU A 19 13.529 -1.496 7.098 1.00 0.00 O ATOM 300 OE2 GLU A 19 14.027 -3.443 7.873 1.00 0.00 O ATOM 0 H GLU A 19 9.004 -4.239 5.143 1.00 0.00 H new ATOM 0 HA GLU A 19 11.094 -2.299 4.101 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.088 -2.730 6.616 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.180 -4.450 6.296 1.00 0.00 H new ATOM 0 HG2 GLU A 19 13.405 -4.352 5.614 1.00 0.00 H new ATOM 0 HG3 GLU A 19 13.224 -2.770 4.881 1.00 0.00 H new ATOM 307 N ALA A 20 11.712 -3.985 2.411 1.00 0.00 N ATOM 308 CA ALA A 20 12.113 -5.015 1.407 1.00 0.00 C ATOM 309 C ALA A 20 13.206 -4.476 0.481 1.00 0.00 C ATOM 310 O ALA A 20 13.662 -3.358 0.627 1.00 0.00 O ATOM 311 CB ALA A 20 10.837 -5.297 0.615 1.00 0.00 C ATOM 0 H ALA A 20 11.868 -3.018 2.127 1.00 0.00 H new ATOM 0 HA ALA A 20 12.520 -5.910 1.878 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.041 -6.047 -0.149 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.065 -5.667 1.289 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.494 -4.378 0.139 1.00 0.00 H new ATOM 317 N VAL A 21 13.622 -5.270 -0.472 1.00 0.00 N ATOM 318 CA VAL A 21 14.685 -4.821 -1.423 1.00 0.00 C ATOM 319 C VAL A 21 14.194 -3.626 -2.235 1.00 0.00 C ATOM 320 O VAL A 21 14.936 -2.711 -2.537 1.00 0.00 O ATOM 321 CB VAL A 21 14.934 -6.024 -2.353 1.00 0.00 C ATOM 322 CG1 VAL A 21 13.671 -6.368 -3.156 1.00 0.00 C ATOM 323 CG2 VAL A 21 16.073 -5.690 -3.319 1.00 0.00 C ATOM 0 H VAL A 21 13.270 -6.214 -0.634 1.00 0.00 H new ATOM 0 HA VAL A 21 15.591 -4.511 -0.903 1.00 0.00 H new ATOM 0 HB VAL A 21 15.201 -6.886 -1.741 1.00 0.00 H new ATOM 0 HG11 VAL A 21 13.873 -7.220 -3.805 1.00 0.00 H new ATOM 0 HG12 VAL A 21 12.861 -6.618 -2.471 1.00 0.00 H new ATOM 0 HG13 VAL A 21 13.381 -5.511 -3.763 1.00 0.00 H new ATOM 0 HG21 VAL A 21 16.252 -6.539 -3.978 1.00 0.00 H new ATOM 0 HG22 VAL A 21 15.801 -4.819 -3.915 1.00 0.00 H new ATOM 0 HG23 VAL A 21 16.979 -5.474 -2.753 1.00 0.00 H new ATOM 333 N ASP A 22 12.950 -3.660 -2.612 1.00 0.00 N ATOM 334 CA ASP A 22 12.366 -2.575 -3.439 1.00 0.00 C ATOM 335 C ASP A 22 10.862 -2.475 -3.179 1.00 0.00 C ATOM 336 O ASP A 22 10.250 -3.405 -2.687 1.00 0.00 O ATOM 337 CB ASP A 22 12.641 -3.020 -4.877 1.00 0.00 C ATOM 338 CG ASP A 22 14.149 -3.062 -5.138 1.00 0.00 C ATOM 339 OD1 ASP A 22 14.780 -2.025 -5.014 1.00 0.00 O ATOM 340 OD2 ASP A 22 14.645 -4.129 -5.459 1.00 0.00 O ATOM 0 H ASP A 22 12.301 -4.410 -2.376 1.00 0.00 H new ATOM 0 HA ASP A 22 12.787 -1.593 -3.221 1.00 0.00 H new ATOM 0 HB2 ASP A 22 12.207 -4.005 -5.050 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.163 -2.334 -5.576 1.00 0.00 H new ATOM 345 N ALA A 23 10.264 -1.358 -3.505 1.00 0.00 N ATOM 346 CA ALA A 23 8.796 -1.202 -3.274 1.00 0.00 C ATOM 347 C ALA A 23 8.026 -2.218 -4.117 1.00 0.00 C ATOM 348 O ALA A 23 6.959 -2.665 -3.741 1.00 0.00 O ATOM 349 CB ALA A 23 8.459 0.231 -3.703 1.00 0.00 C ATOM 0 H ALA A 23 10.727 -0.549 -3.920 1.00 0.00 H new ATOM 0 HA ALA A 23 8.523 -1.377 -2.233 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.394 0.413 -3.559 1.00 0.00 H new ATOM 0 HB2 ALA A 23 9.032 0.936 -3.100 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.711 0.365 -4.755 1.00 0.00 H new ATOM 355 N ALA A 24 8.566 -2.599 -5.249 1.00 0.00 N ATOM 356 CA ALA A 24 7.871 -3.602 -6.116 1.00 0.00 C ATOM 357 C ALA A 24 7.630 -4.891 -5.325 1.00 0.00 C ATOM 358 O ALA A 24 6.540 -5.430 -5.315 1.00 0.00 O ATOM 359 CB ALA A 24 8.826 -3.860 -7.284 1.00 0.00 C ATOM 0 H ALA A 24 9.457 -2.259 -5.610 1.00 0.00 H new ATOM 0 HA ALA A 24 6.900 -3.247 -6.463 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.382 -4.588 -7.963 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.007 -2.928 -7.819 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.770 -4.249 -6.903 1.00 0.00 H new ATOM 365 N THR A 25 8.642 -5.374 -4.650 1.00 0.00 N ATOM 366 CA THR A 25 8.484 -6.620 -3.841 1.00 0.00 C ATOM 367 C THR A 25 7.537 -6.355 -2.664 1.00 0.00 C ATOM 368 O THR A 25 6.599 -7.101 -2.429 1.00 0.00 O ATOM 369 CB THR A 25 9.903 -6.963 -3.349 1.00 0.00 C ATOM 370 OG1 THR A 25 10.688 -7.394 -4.451 1.00 0.00 O ATOM 371 CG2 THR A 25 9.851 -8.079 -2.295 1.00 0.00 C ATOM 0 H THR A 25 9.573 -4.958 -4.624 1.00 0.00 H new ATOM 0 HA THR A 25 8.055 -7.443 -4.413 1.00 0.00 H new ATOM 0 HB THR A 25 10.346 -6.074 -2.899 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.536 -7.761 -4.125 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.862 -8.309 -1.958 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.252 -7.750 -1.446 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.402 -8.971 -2.732 1.00 0.00 H new ATOM 379 N ALA A 26 7.777 -5.302 -1.917 1.00 0.00 N ATOM 380 CA ALA A 26 6.894 -5.003 -0.751 1.00 0.00 C ATOM 381 C ALA A 26 5.457 -4.794 -1.223 1.00 0.00 C ATOM 382 O ALA A 26 4.554 -5.473 -0.789 1.00 0.00 O ATOM 383 CB ALA A 26 7.438 -3.712 -0.132 1.00 0.00 C ATOM 0 H ALA A 26 8.541 -4.643 -2.065 1.00 0.00 H new ATOM 0 HA ALA A 26 6.888 -5.821 -0.031 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.831 -3.438 0.731 1.00 0.00 H new ATOM 0 HB2 ALA A 26 8.470 -3.867 0.184 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.401 -2.911 -0.870 1.00 0.00 H new ATOM 389 N GLU A 27 5.252 -3.849 -2.111 1.00 0.00 N ATOM 390 CA GLU A 27 3.875 -3.544 -2.637 1.00 0.00 C ATOM 391 C GLU A 27 3.051 -4.818 -2.889 1.00 0.00 C ATOM 392 O GLU A 27 1.854 -4.838 -2.666 1.00 0.00 O ATOM 393 CB GLU A 27 4.120 -2.791 -3.949 1.00 0.00 C ATOM 394 CG GLU A 27 2.810 -2.192 -4.462 1.00 0.00 C ATOM 395 CD GLU A 27 2.020 -3.258 -5.225 1.00 0.00 C ATOM 396 OE1 GLU A 27 2.645 -4.092 -5.859 1.00 0.00 O ATOM 397 OE2 GLU A 27 0.802 -3.221 -5.164 1.00 0.00 O ATOM 0 H GLU A 27 5.991 -3.265 -2.502 1.00 0.00 H new ATOM 0 HA GLU A 27 3.297 -2.965 -1.917 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.854 -2.000 -3.792 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.536 -3.469 -4.694 1.00 0.00 H new ATOM 0 HG2 GLU A 27 2.219 -1.816 -3.627 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.017 -1.343 -5.114 1.00 0.00 H new ATOM 404 N LYS A 28 3.683 -5.884 -3.319 1.00 0.00 N ATOM 405 CA LYS A 28 2.927 -7.155 -3.543 1.00 0.00 C ATOM 406 C LYS A 28 2.416 -7.654 -2.192 1.00 0.00 C ATOM 407 O LYS A 28 1.260 -7.997 -2.038 1.00 0.00 O ATOM 408 CB LYS A 28 3.937 -8.144 -4.132 1.00 0.00 C ATOM 409 CG LYS A 28 4.516 -7.592 -5.437 1.00 0.00 C ATOM 410 CD LYS A 28 5.917 -8.171 -5.652 1.00 0.00 C ATOM 411 CE LYS A 28 5.811 -9.490 -6.422 1.00 0.00 C ATOM 412 NZ LYS A 28 7.036 -10.251 -6.049 1.00 0.00 N ATOM 0 H LYS A 28 4.681 -5.929 -3.523 1.00 0.00 H new ATOM 0 HA LYS A 28 2.074 -7.029 -4.210 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.740 -8.325 -3.417 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.453 -9.103 -4.317 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.869 -7.853 -6.275 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.562 -6.504 -5.397 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.534 -7.463 -6.205 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.405 -8.336 -4.692 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.908 -10.036 -6.148 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.765 -9.317 -7.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.037 -11.169 -6.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.879 -9.710 -6.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.049 -10.406 -5.021 1.00 0.00 H new ATOM 426 N VAL A 29 3.276 -7.660 -1.206 1.00 0.00 N ATOM 427 CA VAL A 29 2.859 -8.097 0.161 1.00 0.00 C ATOM 428 C VAL A 29 1.805 -7.118 0.690 1.00 0.00 C ATOM 429 O VAL A 29 0.880 -7.505 1.378 1.00 0.00 O ATOM 430 CB VAL A 29 4.152 -8.049 1.004 1.00 0.00 C ATOM 431 CG1 VAL A 29 3.836 -8.033 2.509 1.00 0.00 C ATOM 432 CG2 VAL A 29 5.003 -9.280 0.684 1.00 0.00 C ATOM 0 H VAL A 29 4.253 -7.380 -1.289 1.00 0.00 H new ATOM 0 HA VAL A 29 2.416 -9.092 0.185 1.00 0.00 H new ATOM 0 HB VAL A 29 4.691 -7.135 0.756 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.766 -7.999 3.076 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.235 -7.155 2.745 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.282 -8.934 2.774 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.918 -9.253 1.275 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.442 -10.183 0.924 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.256 -9.282 -0.376 1.00 0.00 H new ATOM 442 N LEU A 30 1.947 -5.853 0.386 1.00 0.00 N ATOM 443 CA LEU A 30 0.955 -4.860 0.884 1.00 0.00 C ATOM 444 C LEU A 30 -0.396 -5.159 0.242 1.00 0.00 C ATOM 445 O LEU A 30 -1.433 -4.991 0.849 1.00 0.00 O ATOM 446 CB LEU A 30 1.504 -3.487 0.458 1.00 0.00 C ATOM 447 CG LEU A 30 2.652 -2.994 1.385 1.00 0.00 C ATOM 448 CD1 LEU A 30 2.085 -2.301 2.619 1.00 0.00 C ATOM 449 CD2 LEU A 30 3.566 -4.132 1.853 1.00 0.00 C ATOM 0 H LEU A 30 2.702 -5.469 -0.182 1.00 0.00 H new ATOM 0 HA LEU A 30 0.811 -4.891 1.964 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.869 -3.547 -0.567 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.695 -2.757 0.466 1.00 0.00 H new ATOM 0 HG LEU A 30 3.242 -2.299 0.788 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.903 -1.963 3.255 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.486 -1.443 2.312 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.459 -3.000 3.174 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.348 -3.729 2.496 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.980 -4.864 2.409 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.021 -4.613 0.987 1.00 0.00 H new ATOM 461 N LYS A 31 -0.383 -5.654 -0.972 1.00 0.00 N ATOM 462 CA LYS A 31 -1.663 -6.026 -1.649 1.00 0.00 C ATOM 463 C LYS A 31 -2.313 -7.144 -0.844 1.00 0.00 C ATOM 464 O LYS A 31 -3.497 -7.133 -0.570 1.00 0.00 O ATOM 465 CB LYS A 31 -1.253 -6.562 -3.022 1.00 0.00 C ATOM 466 CG LYS A 31 -2.408 -6.385 -4.015 1.00 0.00 C ATOM 467 CD LYS A 31 -3.486 -7.450 -3.762 1.00 0.00 C ATOM 468 CE LYS A 31 -2.877 -8.853 -3.891 1.00 0.00 C ATOM 469 NZ LYS A 31 -3.739 -9.569 -4.873 1.00 0.00 N ATOM 0 H LYS A 31 0.460 -5.816 -1.523 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.359 -5.192 -1.733 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.369 -6.033 -3.380 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.985 -7.616 -2.946 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.838 -5.389 -3.912 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.036 -6.467 -5.036 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.912 -7.319 -2.767 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.301 -7.331 -4.476 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.845 -8.803 -4.237 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.866 -9.367 -2.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.381 -10.536 -5.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.714 -9.609 -4.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.725 -9.063 -5.781 1.00 0.00 H new ATOM 483 N GLN A 32 -1.517 -8.104 -0.447 1.00 0.00 N ATOM 484 CA GLN A 32 -2.042 -9.239 0.369 1.00 0.00 C ATOM 485 C GLN A 32 -2.721 -8.690 1.628 1.00 0.00 C ATOM 486 O GLN A 32 -3.775 -9.146 2.029 1.00 0.00 O ATOM 487 CB GLN A 32 -0.818 -10.069 0.736 1.00 0.00 C ATOM 488 CG GLN A 32 -0.626 -11.183 -0.295 1.00 0.00 C ATOM 489 CD GLN A 32 0.122 -12.352 0.348 1.00 0.00 C ATOM 490 OE1 GLN A 32 -0.427 -13.423 0.513 1.00 0.00 O ATOM 491 NE2 GLN A 32 1.362 -12.191 0.722 1.00 0.00 N ATOM 0 H GLN A 32 -0.519 -8.150 -0.655 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.781 -9.835 -0.167 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.068 -9.434 0.770 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.941 -10.497 1.731 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.594 -11.518 -0.668 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.067 -10.807 -1.152 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.824 -11.292 0.584 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.869 -12.964 1.152 1.00 0.00 H new ATOM 500 N TYR A 33 -2.132 -7.683 2.230 1.00 0.00 N ATOM 501 CA TYR A 33 -2.750 -7.061 3.442 1.00 0.00 C ATOM 502 C TYR A 33 -4.101 -6.455 3.045 1.00 0.00 C ATOM 503 O TYR A 33 -5.079 -6.557 3.761 1.00 0.00 O ATOM 504 CB TYR A 33 -1.764 -5.968 3.874 1.00 0.00 C ATOM 505 CG TYR A 33 -2.338 -5.201 5.033 1.00 0.00 C ATOM 506 CD1 TYR A 33 -2.245 -5.727 6.321 1.00 0.00 C ATOM 507 CD2 TYR A 33 -2.976 -3.975 4.817 1.00 0.00 C ATOM 508 CE1 TYR A 33 -2.785 -5.031 7.400 1.00 0.00 C ATOM 509 CE2 TYR A 33 -3.517 -3.274 5.897 1.00 0.00 C ATOM 510 CZ TYR A 33 -3.423 -3.801 7.192 1.00 0.00 C ATOM 511 OH TYR A 33 -3.959 -3.111 8.260 1.00 0.00 O ATOM 0 H TYR A 33 -1.250 -7.266 1.933 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.929 -7.771 4.250 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.811 -6.415 4.157 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.565 -5.294 3.041 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.754 -6.675 6.482 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.050 -3.572 3.818 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.712 -5.440 8.397 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.008 -2.326 5.734 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.363 -2.277 7.941 1.00 0.00 H new ATOM 521 N ILE A 34 -4.149 -5.839 1.894 1.00 0.00 N ATOM 522 CA ILE A 34 -5.424 -5.229 1.408 1.00 0.00 C ATOM 523 C ILE A 34 -6.441 -6.340 1.119 1.00 0.00 C ATOM 524 O ILE A 34 -7.638 -6.137 1.202 1.00 0.00 O ATOM 525 CB ILE A 34 -5.042 -4.492 0.117 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.978 -3.412 0.435 1.00 0.00 C ATOM 527 CG2 ILE A 34 -6.292 -3.870 -0.530 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.615 -2.151 1.031 1.00 0.00 C ATOM 0 H ILE A 34 -3.354 -5.731 1.264 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.877 -4.555 2.135 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.616 -5.199 -0.595 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.246 -3.816 1.134 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.439 -3.152 -0.476 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.008 -3.350 -1.445 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.008 -4.656 -0.767 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.747 -3.162 0.163 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.838 -1.416 1.241 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.328 -1.733 0.320 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.132 -2.407 1.956 1.00 0.00 H new ATOM 540 N ASN A 35 -5.966 -7.515 0.780 1.00 0.00 N ATOM 541 CA ASN A 35 -6.891 -8.652 0.483 1.00 0.00 C ATOM 542 C ASN A 35 -7.768 -8.956 1.701 1.00 0.00 C ATOM 543 O ASN A 35 -8.880 -9.434 1.571 1.00 0.00 O ATOM 544 CB ASN A 35 -5.978 -9.841 0.172 1.00 0.00 C ATOM 545 CG ASN A 35 -6.802 -10.971 -0.449 1.00 0.00 C ATOM 546 OD1 ASN A 35 -7.656 -11.542 0.200 1.00 0.00 O ATOM 547 ND2 ASN A 35 -6.582 -11.319 -1.687 1.00 0.00 N ATOM 0 H ASN A 35 -4.974 -7.735 0.696 1.00 0.00 H new ATOM 0 HA ASN A 35 -7.563 -8.427 -0.345 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -5.187 -9.536 -0.512 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -5.494 -10.189 1.084 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -7.127 -12.070 -2.110 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.865 -10.840 -2.232 1.00 0.00 H new ATOM 554 N ASP A 36 -7.274 -8.681 2.882 1.00 0.00 N ATOM 555 CA ASP A 36 -8.074 -8.950 4.115 1.00 0.00 C ATOM 556 C ASP A 36 -9.129 -7.857 4.307 1.00 0.00 C ATOM 557 O ASP A 36 -10.255 -8.129 4.678 1.00 0.00 O ATOM 558 CB ASP A 36 -7.063 -8.926 5.263 1.00 0.00 C ATOM 559 CG ASP A 36 -6.587 -10.350 5.555 1.00 0.00 C ATOM 560 OD1 ASP A 36 -6.224 -11.037 4.614 1.00 0.00 O ATOM 561 OD2 ASP A 36 -6.593 -10.729 6.715 1.00 0.00 O ATOM 0 H ASP A 36 -6.350 -8.281 3.045 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.604 -9.901 4.062 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.214 -8.294 5.001 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -7.519 -8.494 6.154 1.00 0.00 H new ATOM 566 N ASN A 37 -8.769 -6.624 4.054 1.00 0.00 N ATOM 567 CA ASN A 37 -9.747 -5.505 4.217 1.00 0.00 C ATOM 568 C ASN A 37 -10.740 -5.501 3.052 1.00 0.00 C ATOM 569 O ASN A 37 -11.895 -5.154 3.211 1.00 0.00 O ATOM 570 CB ASN A 37 -8.903 -4.229 4.207 1.00 0.00 C ATOM 571 CG ASN A 37 -7.948 -4.238 5.402 1.00 0.00 C ATOM 572 OD1 ASN A 37 -7.273 -5.218 5.647 1.00 0.00 O ATOM 573 ND2 ASN A 37 -7.863 -3.181 6.162 1.00 0.00 N ATOM 0 H ASN A 37 -7.839 -6.344 3.741 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.330 -5.597 5.134 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.338 -4.162 3.277 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.550 -3.353 4.251 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.230 -3.177 6.962 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.430 -2.358 5.956 1.00 0.00 H new ATOM 580 N GLY A 38 -10.294 -5.888 1.883 1.00 0.00 N ATOM 581 CA GLY A 38 -11.203 -5.913 0.700 1.00 0.00 C ATOM 582 C GLY A 38 -11.196 -4.545 0.016 1.00 0.00 C ATOM 583 O GLY A 38 -12.227 -4.038 -0.382 1.00 0.00 O ATOM 0 H GLY A 38 -9.337 -6.188 1.698 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.882 -6.683 -0.002 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -12.215 -6.169 1.012 1.00 0.00 H new ATOM 587 N ILE A 39 -10.039 -3.947 -0.124 1.00 0.00 N ATOM 588 CA ILE A 39 -9.958 -2.610 -0.785 1.00 0.00 C ATOM 589 C ILE A 39 -8.942 -2.650 -1.932 1.00 0.00 C ATOM 590 O ILE A 39 -7.879 -2.064 -1.851 1.00 0.00 O ATOM 591 CB ILE A 39 -9.501 -1.643 0.318 1.00 0.00 C ATOM 592 CG1 ILE A 39 -10.515 -1.647 1.476 1.00 0.00 C ATOM 593 CG2 ILE A 39 -9.377 -0.222 -0.250 1.00 0.00 C ATOM 594 CD1 ILE A 39 -11.906 -1.243 0.972 1.00 0.00 C ATOM 0 H ILE A 39 -9.147 -4.328 0.191 1.00 0.00 H new ATOM 0 HA ILE A 39 -10.910 -2.303 -1.218 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.530 -1.969 0.690 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.558 -2.639 1.926 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.189 -0.958 2.255 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.053 0.458 0.538 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.646 -0.216 -1.058 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.344 0.102 -0.633 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -12.611 -1.251 1.803 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -11.861 -0.242 0.544 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -12.236 -1.949 0.210 1.00 0.00 H new ATOM 606 N ASP A 40 -9.268 -3.334 -2.998 1.00 0.00 N ATOM 607 CA ASP A 40 -8.333 -3.413 -4.160 1.00 0.00 C ATOM 608 C ASP A 40 -8.948 -2.707 -5.370 1.00 0.00 C ATOM 609 O ASP A 40 -9.701 -3.296 -6.124 1.00 0.00 O ATOM 610 CB ASP A 40 -8.167 -4.908 -4.435 1.00 0.00 C ATOM 611 CG ASP A 40 -6.808 -5.159 -5.089 1.00 0.00 C ATOM 612 OD1 ASP A 40 -6.520 -4.508 -6.081 1.00 0.00 O ATOM 613 OD2 ASP A 40 -6.077 -5.997 -4.588 1.00 0.00 O ATOM 0 H ASP A 40 -10.144 -3.843 -3.114 1.00 0.00 H new ATOM 0 HA ASP A 40 -7.376 -2.931 -3.959 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.244 -5.470 -3.504 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -8.967 -5.260 -5.087 1.00 0.00 H new ATOM 618 N GLY A 41 -8.640 -1.448 -5.555 1.00 0.00 N ATOM 619 CA GLY A 41 -9.213 -0.696 -6.710 1.00 0.00 C ATOM 620 C GLY A 41 -8.088 -0.090 -7.552 1.00 0.00 C ATOM 621 O GLY A 41 -7.600 -0.704 -8.483 1.00 0.00 O ATOM 0 H GLY A 41 -8.016 -0.909 -4.955 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.819 -1.363 -7.324 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -9.873 0.093 -6.349 1.00 0.00 H new ATOM 625 N GLU A 42 -7.681 1.115 -7.238 1.00 0.00 N ATOM 626 CA GLU A 42 -6.595 1.773 -8.028 1.00 0.00 C ATOM 627 C GLU A 42 -5.491 2.293 -7.104 1.00 0.00 C ATOM 628 O GLU A 42 -5.726 3.130 -6.253 1.00 0.00 O ATOM 629 CB GLU A 42 -7.282 2.942 -8.748 1.00 0.00 C ATOM 630 CG GLU A 42 -7.401 2.632 -10.242 1.00 0.00 C ATOM 631 CD GLU A 42 -8.711 3.210 -10.783 1.00 0.00 C ATOM 632 OE1 GLU A 42 -8.731 4.390 -11.092 1.00 0.00 O ATOM 633 OE2 GLU A 42 -9.670 2.462 -10.879 1.00 0.00 O ATOM 0 H GLU A 42 -8.054 1.671 -6.469 1.00 0.00 H new ATOM 0 HA GLU A 42 -6.121 1.080 -8.723 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -8.271 3.112 -8.323 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.710 3.858 -8.602 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.554 3.057 -10.781 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.373 1.554 -10.404 1.00 0.00 H new ATOM 640 N TRP A 43 -4.286 1.811 -7.278 1.00 0.00 N ATOM 641 CA TRP A 43 -3.157 2.283 -6.425 1.00 0.00 C ATOM 642 C TRP A 43 -2.364 3.350 -7.181 1.00 0.00 C ATOM 643 O TRP A 43 -2.535 3.531 -8.372 1.00 0.00 O ATOM 644 CB TRP A 43 -2.257 1.064 -6.193 1.00 0.00 C ATOM 645 CG TRP A 43 -2.905 0.045 -5.305 1.00 0.00 C ATOM 646 CD1 TRP A 43 -4.232 -0.220 -5.207 1.00 0.00 C ATOM 647 CD2 TRP A 43 -2.246 -0.863 -4.386 1.00 0.00 C ATOM 648 NE1 TRP A 43 -4.413 -1.251 -4.307 1.00 0.00 N ATOM 649 CE2 TRP A 43 -3.221 -1.671 -3.765 1.00 0.00 C ATOM 650 CE3 TRP A 43 -0.902 -1.058 -4.040 1.00 0.00 C ATOM 651 CZ2 TRP A 43 -2.876 -2.643 -2.832 1.00 0.00 C ATOM 652 CZ3 TRP A 43 -0.549 -2.033 -3.094 1.00 0.00 C ATOM 653 CH2 TRP A 43 -1.533 -2.823 -2.492 1.00 0.00 C ATOM 0 H TRP A 43 -4.037 1.110 -7.976 1.00 0.00 H new ATOM 0 HA TRP A 43 -3.515 2.707 -5.487 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.013 0.606 -7.152 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.317 1.388 -5.746 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -5.017 0.291 -5.744 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -5.321 -1.653 -4.072 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.135 -0.456 -4.503 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.640 -3.254 -2.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.489 -2.174 -2.830 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.255 -3.572 -1.765 1.00 0.00 H new ATOM 664 N THR A 44 -1.481 4.035 -6.505 1.00 0.00 N ATOM 665 CA THR A 44 -0.649 5.070 -7.185 1.00 0.00 C ATOM 666 C THR A 44 0.715 5.151 -6.503 1.00 0.00 C ATOM 667 O THR A 44 0.809 5.228 -5.292 1.00 0.00 O ATOM 668 CB THR A 44 -1.405 6.392 -7.038 1.00 0.00 C ATOM 669 OG1 THR A 44 -1.535 6.715 -5.663 1.00 0.00 O ATOM 670 CG2 THR A 44 -2.793 6.270 -7.673 1.00 0.00 C ATOM 0 H THR A 44 -1.299 3.922 -5.508 1.00 0.00 H new ATOM 0 HA THR A 44 -0.482 4.835 -8.236 1.00 0.00 H new ATOM 0 HB THR A 44 -0.849 7.182 -7.544 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.955 6.130 -5.133 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.327 7.214 -7.565 1.00 0.00 H new ATOM 0 HG22 THR A 44 -2.689 6.031 -8.731 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.353 5.478 -7.175 1.00 0.00 H new ATOM 678 N TYR A 45 1.770 5.126 -7.272 1.00 0.00 N ATOM 679 CA TYR A 45 3.136 5.191 -6.676 1.00 0.00 C ATOM 680 C TYR A 45 3.664 6.628 -6.725 1.00 0.00 C ATOM 681 O TYR A 45 3.216 7.434 -7.520 1.00 0.00 O ATOM 682 CB TYR A 45 3.995 4.273 -7.549 1.00 0.00 C ATOM 683 CG TYR A 45 5.404 4.214 -7.003 1.00 0.00 C ATOM 684 CD1 TYR A 45 5.626 3.908 -5.653 1.00 0.00 C ATOM 685 CD2 TYR A 45 6.490 4.464 -7.850 1.00 0.00 C ATOM 686 CE1 TYR A 45 6.932 3.854 -5.153 1.00 0.00 C ATOM 687 CE2 TYR A 45 7.796 4.410 -7.349 1.00 0.00 C ATOM 688 CZ TYR A 45 8.017 4.105 -6.001 1.00 0.00 C ATOM 689 OH TYR A 45 9.305 4.052 -5.508 1.00 0.00 O ATOM 0 H TYR A 45 1.745 5.063 -8.290 1.00 0.00 H new ATOM 0 HA TYR A 45 3.146 4.883 -5.630 1.00 0.00 H new ATOM 0 HB2 TYR A 45 3.563 3.272 -7.574 1.00 0.00 H new ATOM 0 HB3 TYR A 45 4.008 4.641 -8.575 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.789 3.714 -4.999 1.00 0.00 H new ATOM 0 HD2 TYR A 45 6.320 4.699 -8.890 1.00 0.00 H new ATOM 0 HE1 TYR A 45 7.103 3.619 -4.113 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.633 4.604 -8.003 1.00 0.00 H new ATOM 0 HH TYR A 45 9.939 4.250 -6.228 1.00 0.00 H new ATOM 699 N ASP A 46 4.614 6.951 -5.885 1.00 0.00 N ATOM 700 CA ASP A 46 5.181 8.334 -5.881 1.00 0.00 C ATOM 701 C ASP A 46 6.589 8.326 -5.276 1.00 0.00 C ATOM 702 O ASP A 46 6.768 8.073 -4.100 1.00 0.00 O ATOM 703 CB ASP A 46 4.221 9.167 -5.023 1.00 0.00 C ATOM 704 CG ASP A 46 4.110 8.564 -3.620 1.00 0.00 C ATOM 705 OD1 ASP A 46 3.260 7.710 -3.430 1.00 0.00 O ATOM 706 OD2 ASP A 46 4.874 8.968 -2.760 1.00 0.00 O ATOM 0 H ASP A 46 5.023 6.315 -5.200 1.00 0.00 H new ATOM 0 HA ASP A 46 5.273 8.743 -6.887 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.578 10.195 -4.958 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.238 9.200 -5.492 1.00 0.00 H new ATOM 711 N ASP A 47 7.586 8.599 -6.078 1.00 0.00 N ATOM 712 CA ASP A 47 8.991 8.608 -5.563 1.00 0.00 C ATOM 713 C ASP A 47 9.258 9.862 -4.715 1.00 0.00 C ATOM 714 O ASP A 47 10.228 9.924 -3.984 1.00 0.00 O ATOM 715 CB ASP A 47 9.880 8.601 -6.814 1.00 0.00 C ATOM 716 CG ASP A 47 9.582 9.832 -7.677 1.00 0.00 C ATOM 717 OD1 ASP A 47 8.516 9.872 -8.268 1.00 0.00 O ATOM 718 OD2 ASP A 47 10.426 10.711 -7.731 1.00 0.00 O ATOM 0 H ASP A 47 7.489 8.817 -7.070 1.00 0.00 H new ATOM 0 HA ASP A 47 9.189 7.752 -4.917 1.00 0.00 H new ATOM 0 HB2 ASP A 47 10.931 8.596 -6.523 1.00 0.00 H new ATOM 0 HB3 ASP A 47 9.704 7.692 -7.390 1.00 0.00 H new ATOM 723 N ALA A 48 8.410 10.861 -4.808 1.00 0.00 N ATOM 724 CA ALA A 48 8.622 12.111 -4.007 1.00 0.00 C ATOM 725 C ALA A 48 8.716 11.786 -2.512 1.00 0.00 C ATOM 726 O ALA A 48 9.343 12.501 -1.753 1.00 0.00 O ATOM 727 CB ALA A 48 7.394 12.981 -4.286 1.00 0.00 C ATOM 0 H ALA A 48 7.582 10.865 -5.403 1.00 0.00 H new ATOM 0 HA ALA A 48 9.550 12.613 -4.279 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.477 13.916 -3.732 1.00 0.00 H new ATOM 0 HB2 ALA A 48 7.335 13.195 -5.353 1.00 0.00 H new ATOM 0 HB3 ALA A 48 6.494 12.452 -3.971 1.00 0.00 H new ATOM 733 N THR A 49 8.097 10.712 -2.088 1.00 0.00 N ATOM 734 CA THR A 49 8.148 10.335 -0.642 1.00 0.00 C ATOM 735 C THR A 49 8.005 8.817 -0.478 1.00 0.00 C ATOM 736 O THR A 49 7.523 8.344 0.532 1.00 0.00 O ATOM 737 CB THR A 49 6.967 11.067 0.006 1.00 0.00 C ATOM 738 OG1 THR A 49 6.922 10.752 1.390 1.00 0.00 O ATOM 739 CG2 THR A 49 5.654 10.641 -0.657 1.00 0.00 C ATOM 0 H THR A 49 7.559 10.080 -2.681 1.00 0.00 H new ATOM 0 HA THR A 49 9.096 10.610 -0.180 1.00 0.00 H new ATOM 0 HB THR A 49 7.098 12.141 -0.125 1.00 0.00 H new ATOM 0 HG1 THR A 49 7.151 9.808 1.518 1.00 0.00 H new ATOM 0 HG21 THR A 49 4.822 11.167 -0.189 1.00 0.00 H new ATOM 0 HG22 THR A 49 5.686 10.886 -1.719 1.00 0.00 H new ATOM 0 HG23 THR A 49 5.517 9.566 -0.536 1.00 0.00 H new ATOM 747 N LYS A 50 8.434 8.060 -1.470 1.00 0.00 N ATOM 748 CA LYS A 50 8.356 6.550 -1.432 1.00 0.00 C ATOM 749 C LYS A 50 7.080 6.042 -0.739 1.00 0.00 C ATOM 750 O LYS A 50 7.135 5.253 0.185 1.00 0.00 O ATOM 751 CB LYS A 50 9.615 6.078 -0.686 1.00 0.00 C ATOM 752 CG LYS A 50 9.651 6.643 0.739 1.00 0.00 C ATOM 753 CD LYS A 50 10.764 5.956 1.536 1.00 0.00 C ATOM 754 CE LYS A 50 10.458 4.461 1.682 1.00 0.00 C ATOM 755 NZ LYS A 50 11.419 3.778 0.771 1.00 0.00 N ATOM 0 H LYS A 50 8.845 8.433 -2.326 1.00 0.00 H new ATOM 0 HA LYS A 50 8.311 6.148 -2.444 1.00 0.00 H new ATOM 0 HB2 LYS A 50 9.634 4.989 -0.650 1.00 0.00 H new ATOM 0 HB3 LYS A 50 10.505 6.395 -1.230 1.00 0.00 H new ATOM 0 HG2 LYS A 50 9.822 7.719 0.710 1.00 0.00 H new ATOM 0 HG3 LYS A 50 8.690 6.486 1.228 1.00 0.00 H new ATOM 0 HD2 LYS A 50 11.721 6.092 1.032 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.854 6.415 2.521 1.00 0.00 H new ATOM 0 HE2 LYS A 50 10.589 4.131 2.712 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.427 4.241 1.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 10.982 2.914 0.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 11.667 4.415 -0.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 12.279 3.527 1.299 1.00 0.00 H new ATOM 769 N THR A 51 5.937 6.490 -1.191 1.00 0.00 N ATOM 770 CA THR A 51 4.650 6.043 -0.578 1.00 0.00 C ATOM 771 C THR A 51 3.757 5.405 -1.651 1.00 0.00 C ATOM 772 O THR A 51 4.072 5.439 -2.826 1.00 0.00 O ATOM 773 CB THR A 51 4.013 7.323 -0.030 1.00 0.00 C ATOM 774 OG1 THR A 51 4.970 8.026 0.750 1.00 0.00 O ATOM 775 CG2 THR A 51 2.805 6.971 0.840 1.00 0.00 C ATOM 0 H THR A 51 5.839 7.150 -1.963 1.00 0.00 H new ATOM 0 HA THR A 51 4.792 5.296 0.203 1.00 0.00 H new ATOM 0 HB THR A 51 3.685 7.948 -0.861 1.00 0.00 H new ATOM 0 HG1 THR A 51 5.862 7.904 0.362 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.356 7.886 1.227 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.071 6.431 0.242 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.126 6.344 1.672 1.00 0.00 H new ATOM 783 N TRP A 52 2.653 4.821 -1.256 1.00 0.00 N ATOM 784 CA TRP A 52 1.743 4.175 -2.250 1.00 0.00 C ATOM 785 C TRP A 52 0.289 4.575 -1.988 1.00 0.00 C ATOM 786 O TRP A 52 0.009 5.444 -1.183 1.00 0.00 O ATOM 787 CB TRP A 52 1.903 2.677 -2.019 1.00 0.00 C ATOM 788 CG TRP A 52 3.137 2.174 -2.689 1.00 0.00 C ATOM 789 CD1 TRP A 52 4.341 2.018 -2.097 1.00 0.00 C ATOM 790 CD2 TRP A 52 3.295 1.739 -4.062 1.00 0.00 C ATOM 791 NE1 TRP A 52 5.236 1.527 -3.033 1.00 0.00 N ATOM 792 CE2 TRP A 52 4.634 1.338 -4.262 1.00 0.00 C ATOM 793 CE3 TRP A 52 2.408 1.664 -5.142 1.00 0.00 C ATOM 794 CZ2 TRP A 52 5.079 0.874 -5.501 1.00 0.00 C ATOM 795 CZ3 TRP A 52 2.847 1.197 -6.392 1.00 0.00 C ATOM 796 CH2 TRP A 52 4.181 0.803 -6.571 1.00 0.00 C ATOM 0 H TRP A 52 2.343 4.764 -0.286 1.00 0.00 H new ATOM 0 HA TRP A 52 1.987 4.474 -3.270 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.953 2.471 -0.950 1.00 0.00 H new ATOM 0 HB3 TRP A 52 1.031 2.148 -2.405 1.00 0.00 H new ATOM 0 HD1 TRP A 52 4.568 2.239 -1.065 1.00 0.00 H new ATOM 0 HE1 TRP A 52 6.218 1.329 -2.839 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.379 1.967 -5.014 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 6.108 0.572 -5.632 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.154 1.141 -7.219 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.515 0.445 -7.534 1.00 0.00 H new ATOM 807 N THR A 53 -0.639 3.933 -2.657 1.00 0.00 N ATOM 808 CA THR A 53 -2.083 4.255 -2.446 1.00 0.00 C ATOM 809 C THR A 53 -2.961 3.064 -2.852 1.00 0.00 C ATOM 810 O THR A 53 -2.488 2.089 -3.403 1.00 0.00 O ATOM 811 CB THR A 53 -2.365 5.462 -3.344 1.00 0.00 C ATOM 812 OG1 THR A 53 -1.316 6.410 -3.210 1.00 0.00 O ATOM 813 CG2 THR A 53 -3.690 6.107 -2.935 1.00 0.00 C ATOM 0 H THR A 53 -0.456 3.199 -3.341 1.00 0.00 H new ATOM 0 HA THR A 53 -2.304 4.469 -1.400 1.00 0.00 H new ATOM 0 HB THR A 53 -2.427 5.133 -4.381 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.401 7.093 -3.908 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.889 6.966 -3.575 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.496 5.381 -3.041 1.00 0.00 H new ATOM 0 HG23 THR A 53 -3.630 6.434 -1.897 1.00 0.00 H new ATOM 821 N VAL A 54 -4.239 3.140 -2.569 1.00 0.00 N ATOM 822 CA VAL A 54 -5.173 2.017 -2.917 1.00 0.00 C ATOM 823 C VAL A 54 -6.619 2.447 -2.626 1.00 0.00 C ATOM 824 O VAL A 54 -7.123 2.270 -1.533 1.00 0.00 O ATOM 825 CB VAL A 54 -4.741 0.818 -2.031 1.00 0.00 C ATOM 826 CG1 VAL A 54 -4.546 1.269 -0.587 1.00 0.00 C ATOM 827 CG2 VAL A 54 -5.799 -0.294 -2.053 1.00 0.00 C ATOM 0 H VAL A 54 -4.680 3.936 -2.109 1.00 0.00 H new ATOM 0 HA VAL A 54 -5.130 1.746 -3.972 1.00 0.00 H new ATOM 0 HB VAL A 54 -3.804 0.434 -2.434 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.243 0.417 0.022 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -3.774 2.037 -0.547 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -5.482 1.675 -0.203 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.470 -1.121 -1.424 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.744 0.096 -1.675 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.935 -0.647 -3.075 1.00 0.00 H new ATOM 837 N THR A 55 -7.283 3.010 -3.603 1.00 0.00 N ATOM 838 CA THR A 55 -8.694 3.457 -3.401 1.00 0.00 C ATOM 839 C THR A 55 -9.668 2.356 -3.827 1.00 0.00 C ATOM 840 O THR A 55 -9.502 1.739 -4.862 1.00 0.00 O ATOM 841 CB THR A 55 -8.849 4.685 -4.300 1.00 0.00 C ATOM 842 OG1 THR A 55 -7.697 5.507 -4.177 1.00 0.00 O ATOM 843 CG2 THR A 55 -10.089 5.473 -3.877 1.00 0.00 C ATOM 0 H THR A 55 -6.907 3.180 -4.536 1.00 0.00 H new ATOM 0 HA THR A 55 -8.910 3.682 -2.357 1.00 0.00 H new ATOM 0 HB THR A 55 -8.959 4.367 -5.337 1.00 0.00 H new ATOM 0 HG1 THR A 55 -7.793 6.294 -4.754 1.00 0.00 H new ATOM 0 HG21 THR A 55 -10.200 6.348 -4.517 1.00 0.00 H new ATOM 0 HG22 THR A 55 -10.972 4.840 -3.971 1.00 0.00 H new ATOM 0 HG23 THR A 55 -9.981 5.793 -2.841 1.00 0.00 H new ATOM 851 N GLU A 56 -10.683 2.108 -3.037 1.00 0.00 N ATOM 852 CA GLU A 56 -11.675 1.048 -3.394 1.00 0.00 C ATOM 853 C GLU A 56 -12.566 1.524 -4.545 1.00 0.00 C ATOM 854 O GLU A 56 -13.728 1.155 -4.561 1.00 0.00 O ATOM 855 CB GLU A 56 -12.505 0.831 -2.127 1.00 0.00 C ATOM 856 CG GLU A 56 -13.282 -0.482 -2.244 1.00 0.00 C ATOM 857 CD GLU A 56 -14.588 -0.374 -1.455 1.00 0.00 C ATOM 858 OE1 GLU A 56 -15.468 0.343 -1.900 1.00 0.00 O ATOM 859 OE2 GLU A 56 -14.685 -1.010 -0.418 1.00 0.00 O ATOM 860 OXT GLU A 56 -12.069 2.251 -5.390 1.00 0.00 O ATOM 0 H GLU A 56 -10.867 2.594 -2.160 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.192 0.128 -3.724 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -11.854 0.804 -1.253 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -13.195 1.663 -1.985 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -13.494 -0.699 -3.291 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -12.681 -1.308 -1.862 1.00 0.00 H new