USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 388 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 ASN : amide:sc= -0.366 X(o=-0.37,f=-0.11) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 1.07 K(o=1.1,f=-0.13) USER MOD Single : A 13 MET CE :methyl -101:sc= -0.134 (180deg=-1.61!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 170:sc= 0.219 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0653 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl -111:sc= -0.0134 (180deg=-1.04) USER MOD Single : A 34 LYS NZ :NH3+ -163:sc= -0.0427 (180deg=-0.392) USER MOD Single : A 37 GLN : amide:sc= -1.05 K(o=-1,f=-1.7) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc=-0.00132 X(o=-0.0013,f=-0.0013) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N ASN A 2 -2.854 -6.173 -3.216 1.00 0.00 N ATOM 32 CA ASN A 2 -2.251 -5.033 -3.880 1.00 0.00 C ATOM 33 C ASN A 2 -3.070 -3.790 -3.596 1.00 0.00 C ATOM 34 O ASN A 2 -4.293 -3.860 -3.407 1.00 0.00 O ATOM 35 CB ASN A 2 -2.180 -5.229 -5.407 1.00 0.00 C ATOM 36 CG ASN A 2 -0.867 -5.819 -5.932 1.00 0.00 C ATOM 37 OD1 ASN A 2 -0.860 -6.554 -6.922 1.00 0.00 O ATOM 38 ND2 ASN A 2 0.247 -5.475 -5.330 1.00 0.00 N ATOM 0 HA ASN A 2 -1.237 -4.930 -3.495 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.999 -5.881 -5.711 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.344 -4.265 -5.888 1.00 0.00 H new ATOM 0 HD21 ASN A 2 1.142 -5.817 -5.680 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.218 -4.866 -4.512 1.00 0.00 H new ATOM 45 N ARG A 3 -2.411 -2.683 -3.535 1.00 0.00 N ATOM 46 CA ARG A 3 -3.048 -1.404 -3.332 1.00 0.00 C ATOM 47 C ARG A 3 -2.297 -0.378 -4.160 1.00 0.00 C ATOM 48 O ARG A 3 -1.111 -0.589 -4.474 1.00 0.00 O ATOM 49 CB ARG A 3 -3.024 -1.024 -1.845 1.00 0.00 C ATOM 50 CG ARG A 3 -4.194 -0.164 -1.392 1.00 0.00 C ATOM 51 CD ARG A 3 -5.471 -0.975 -1.410 1.00 0.00 C ATOM 52 NE ARG A 3 -6.654 -0.219 -0.982 1.00 0.00 N ATOM 53 CZ ARG A 3 -7.918 -0.596 -1.230 1.00 0.00 C ATOM 54 NH1 ARG A 3 -8.171 -1.672 -1.973 1.00 0.00 N ATOM 55 NH2 ARG A 3 -8.924 0.107 -0.747 1.00 0.00 N ATOM 0 H ARG A 3 -1.396 -2.629 -3.625 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.092 -1.445 -3.642 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -3.010 -1.937 -1.250 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -2.096 -0.492 -1.634 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -4.009 0.216 -0.387 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -4.294 0.702 -2.047 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.637 -1.353 -2.419 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.350 -1.842 -0.761 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.506 0.647 -0.464 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -7.401 -2.218 -2.359 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.135 -1.950 -2.156 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.742 0.938 -0.184 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -9.884 -0.180 -0.936 1.00 0.00 H new ATOM 69 N LEU A 4 -2.957 0.695 -4.512 1.00 0.00 N ATOM 70 CA LEU A 4 -2.373 1.714 -5.355 1.00 0.00 C ATOM 71 C LEU A 4 -2.145 2.984 -4.564 1.00 0.00 C ATOM 72 O LEU A 4 -3.050 3.467 -3.860 1.00 0.00 O ATOM 73 CB LEU A 4 -3.306 2.023 -6.537 1.00 0.00 C ATOM 74 CG LEU A 4 -3.716 0.842 -7.422 1.00 0.00 C ATOM 75 CD1 LEU A 4 -4.698 1.296 -8.487 1.00 0.00 C ATOM 76 CD2 LEU A 4 -2.501 0.195 -8.062 1.00 0.00 C ATOM 0 H LEU A 4 -3.916 0.890 -4.224 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.419 1.342 -5.729 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.212 2.483 -6.143 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.820 2.767 -7.168 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.203 0.098 -6.792 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.980 0.446 -9.108 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.587 1.708 -8.010 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.233 2.061 -9.109 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.820 -0.641 -8.685 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.980 0.928 -8.677 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.830 -0.168 -7.284 1.00 0.00 H new ATOM 88 N GLY A 5 -0.960 3.518 -4.657 1.00 0.00 N ATOM 89 CA GLY A 5 -0.679 4.751 -3.993 1.00 0.00 C ATOM 90 C GLY A 5 0.426 5.496 -4.655 1.00 0.00 C ATOM 91 O GLY A 5 1.264 4.908 -5.328 1.00 0.00 O ATOM 0 H GLY A 5 -0.181 3.120 -5.182 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.577 5.369 -3.979 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.413 4.552 -2.955 1.00 0.00 H new ATOM 95 N ILE A 6 0.432 6.772 -4.462 1.00 0.00 N ATOM 96 CA ILE A 6 1.396 7.657 -5.062 1.00 0.00 C ATOM 97 C ILE A 6 2.524 7.888 -4.099 1.00 0.00 C ATOM 98 O ILE A 6 2.276 8.204 -2.942 1.00 0.00 O ATOM 99 CB ILE A 6 0.736 9.018 -5.411 1.00 0.00 C ATOM 100 CG1 ILE A 6 -0.551 8.798 -6.223 1.00 0.00 C ATOM 101 CG2 ILE A 6 1.705 9.908 -6.179 1.00 0.00 C ATOM 102 CD1 ILE A 6 -1.427 10.029 -6.329 1.00 0.00 C ATOM 0 H ILE A 6 -0.247 7.249 -3.869 1.00 0.00 H new ATOM 0 HA ILE A 6 1.773 7.200 -5.977 1.00 0.00 H new ATOM 0 HB ILE A 6 0.477 9.521 -4.479 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.284 8.467 -7.226 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.126 7.993 -5.764 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.221 10.856 -6.413 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.590 10.093 -5.570 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.999 9.413 -7.104 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.315 9.794 -6.916 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.726 10.350 -5.331 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.871 10.830 -6.816 1.00 0.00 H new ATOM 114 N ILE A 7 3.753 7.685 -4.554 1.00 0.00 N ATOM 115 CA ILE A 7 4.914 7.937 -3.723 1.00 0.00 C ATOM 116 C ILE A 7 4.979 9.417 -3.416 1.00 0.00 C ATOM 117 O ILE A 7 5.376 10.236 -4.254 1.00 0.00 O ATOM 118 CB ILE A 7 6.236 7.478 -4.385 1.00 0.00 C ATOM 119 CG1 ILE A 7 6.165 5.987 -4.755 1.00 0.00 C ATOM 120 CG2 ILE A 7 7.424 7.740 -3.451 1.00 0.00 C ATOM 121 CD1 ILE A 7 6.072 5.056 -3.566 1.00 0.00 C ATOM 0 H ILE A 7 3.968 7.347 -5.492 1.00 0.00 H new ATOM 0 HA ILE A 7 4.804 7.355 -2.808 1.00 0.00 H new ATOM 0 HB ILE A 7 6.380 8.055 -5.299 1.00 0.00 H new ATOM 0 HG12 ILE A 7 5.300 5.825 -5.398 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.048 5.726 -5.338 1.00 0.00 H new ATOM 0 HG21 ILE A 7 8.345 7.411 -3.933 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.488 8.806 -3.235 1.00 0.00 H new ATOM 0 HG23 ILE A 7 7.284 7.189 -2.521 1.00 0.00 H new ATOM 0 HD11 ILE A 7 6.026 4.024 -3.914 1.00 0.00 H new ATOM 0 HD12 ILE A 7 6.949 5.186 -2.932 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.174 5.286 -2.993 1.00 0.00 H new ATOM 133 N TYR A 8 4.552 9.741 -2.249 1.00 0.00 N ATOM 134 CA TYR A 8 4.470 11.080 -1.797 1.00 0.00 C ATOM 135 C TYR A 8 5.799 11.508 -1.217 1.00 0.00 C ATOM 136 O TYR A 8 6.214 12.646 -1.376 1.00 0.00 O ATOM 137 CB TYR A 8 3.362 11.187 -0.744 1.00 0.00 C ATOM 138 CG TYR A 8 2.875 12.589 -0.488 1.00 0.00 C ATOM 139 CD1 TYR A 8 1.866 13.140 -1.261 1.00 0.00 C ATOM 140 CD2 TYR A 8 3.423 13.360 0.523 1.00 0.00 C ATOM 141 CE1 TYR A 8 1.416 14.422 -1.034 1.00 0.00 C ATOM 142 CE2 TYR A 8 2.980 14.639 0.760 1.00 0.00 C ATOM 143 CZ TYR A 8 1.973 15.171 -0.025 1.00 0.00 C ATOM 144 OH TYR A 8 1.525 16.464 0.194 1.00 0.00 O ATOM 0 H TYR A 8 4.240 9.057 -1.560 1.00 0.00 H new ATOM 0 HA TYR A 8 4.232 11.739 -2.632 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.517 10.575 -1.061 1.00 0.00 H new ATOM 0 HB3 TYR A 8 3.727 10.766 0.193 1.00 0.00 H new ATOM 0 HD1 TYR A 8 1.425 12.555 -2.054 1.00 0.00 H new ATOM 0 HD2 TYR A 8 4.212 12.949 1.136 1.00 0.00 H new ATOM 0 HE1 TYR A 8 0.629 14.837 -1.646 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.416 15.226 1.555 1.00 0.00 H new ATOM 0 HH TYR A 8 2.018 16.859 0.943 1.00 0.00 H new ATOM 154 N GLU A 9 6.482 10.585 -0.580 1.00 0.00 N ATOM 155 CA GLU A 9 7.718 10.896 0.095 1.00 0.00 C ATOM 156 C GLU A 9 8.507 9.602 0.314 1.00 0.00 C ATOM 157 O GLU A 9 7.933 8.509 0.248 1.00 0.00 O ATOM 158 CB GLU A 9 7.381 11.581 1.437 1.00 0.00 C ATOM 159 CG GLU A 9 8.537 12.252 2.141 1.00 0.00 C ATOM 160 CD GLU A 9 8.126 12.841 3.463 1.00 0.00 C ATOM 161 OE1 GLU A 9 8.083 14.075 3.589 1.00 0.00 O ATOM 162 OE2 GLU A 9 7.843 12.084 4.398 1.00 0.00 O ATOM 0 H GLU A 9 6.199 9.607 -0.516 1.00 0.00 H new ATOM 0 HA GLU A 9 8.331 11.572 -0.501 1.00 0.00 H new ATOM 0 HB2 GLU A 9 6.607 12.327 1.258 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.956 10.834 2.108 1.00 0.00 H new ATOM 0 HG2 GLU A 9 9.335 11.527 2.300 1.00 0.00 H new ATOM 0 HG3 GLU A 9 8.942 13.038 1.504 1.00 0.00 H new ATOM 169 N ILE A 10 9.797 9.724 0.532 1.00 0.00 N ATOM 170 CA ILE A 10 10.666 8.582 0.770 1.00 0.00 C ATOM 171 C ILE A 10 11.345 8.734 2.128 1.00 0.00 C ATOM 172 O ILE A 10 11.813 9.820 2.471 1.00 0.00 O ATOM 173 CB ILE A 10 11.761 8.477 -0.346 1.00 0.00 C ATOM 174 CG1 ILE A 10 11.132 8.136 -1.706 1.00 0.00 C ATOM 175 CG2 ILE A 10 12.844 7.462 0.011 1.00 0.00 C ATOM 176 CD1 ILE A 10 10.539 6.741 -1.806 1.00 0.00 C ATOM 0 H ILE A 10 10.281 10.622 0.550 1.00 0.00 H new ATOM 0 HA ILE A 10 10.060 7.676 0.754 1.00 0.00 H new ATOM 0 HB ILE A 10 12.237 9.455 -0.419 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.349 8.864 -1.920 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.892 8.248 -2.479 1.00 0.00 H new ATOM 0 HG21 ILE A 10 13.582 7.421 -0.790 1.00 0.00 H new ATOM 0 HG22 ILE A 10 13.331 7.761 0.939 1.00 0.00 H new ATOM 0 HG23 ILE A 10 12.393 6.478 0.139 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.120 6.594 -2.801 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.319 6.001 -1.628 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.752 6.626 -1.060 1.00 0.00 H new ATOM 188 N GLN A 11 11.362 7.673 2.905 1.00 0.00 N ATOM 189 CA GLN A 11 12.057 7.657 4.173 1.00 0.00 C ATOM 190 C GLN A 11 13.080 6.556 4.134 1.00 0.00 C ATOM 191 O GLN A 11 12.888 5.514 4.765 1.00 0.00 O ATOM 192 CB GLN A 11 11.100 7.371 5.334 1.00 0.00 C ATOM 193 CG GLN A 11 10.724 8.566 6.156 1.00 0.00 C ATOM 194 CD GLN A 11 9.513 9.258 5.621 1.00 0.00 C ATOM 195 OE1 GLN A 11 8.385 8.942 6.005 1.00 0.00 O ATOM 196 NE2 GLN A 11 9.715 10.174 4.730 1.00 0.00 N ATOM 0 H GLN A 11 10.894 6.796 2.675 1.00 0.00 H new ATOM 0 HA GLN A 11 12.514 8.634 4.329 1.00 0.00 H new ATOM 0 HB2 GLN A 11 10.190 6.924 4.933 1.00 0.00 H new ATOM 0 HB3 GLN A 11 11.558 6.629 5.988 1.00 0.00 H new ATOM 0 HG2 GLN A 11 10.538 8.254 7.184 1.00 0.00 H new ATOM 0 HG3 GLN A 11 11.559 9.266 6.181 1.00 0.00 H new ATOM 0 HE21 GLN A 11 10.666 10.404 4.441 1.00 0.00 H new ATOM 0 HE22 GLN A 11 8.923 10.666 4.316 1.00 0.00 H new ATOM 205 N GLY A 12 14.152 6.769 3.398 1.00 0.00 N ATOM 206 CA GLY A 12 15.176 5.754 3.274 1.00 0.00 C ATOM 207 C GLY A 12 14.645 4.499 2.608 1.00 0.00 C ATOM 208 O GLY A 12 14.485 4.453 1.387 1.00 0.00 O ATOM 0 H GLY A 12 14.335 7.629 2.881 1.00 0.00 H new ATOM 0 HA2 GLY A 12 16.011 6.148 2.694 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.563 5.505 4.262 1.00 0.00 H new ATOM 212 N MET A 13 14.344 3.502 3.418 1.00 0.00 N ATOM 213 CA MET A 13 13.834 2.215 2.952 1.00 0.00 C ATOM 214 C MET A 13 12.318 2.184 3.022 1.00 0.00 C ATOM 215 O MET A 13 11.685 1.172 2.717 1.00 0.00 O ATOM 216 CB MET A 13 14.408 1.069 3.791 1.00 0.00 C ATOM 217 CG MET A 13 15.930 0.973 3.799 1.00 0.00 C ATOM 218 SD MET A 13 16.629 0.282 2.273 1.00 0.00 S ATOM 219 CE MET A 13 16.816 1.744 1.244 1.00 0.00 C ATOM 0 H MET A 13 14.446 3.558 4.431 1.00 0.00 H new ATOM 0 HA MET A 13 14.146 2.087 1.915 1.00 0.00 H new ATOM 0 HB2 MET A 13 14.061 1.182 4.818 1.00 0.00 H new ATOM 0 HB3 MET A 13 14.002 0.128 3.419 1.00 0.00 H new ATOM 0 HG2 MET A 13 16.347 1.967 3.961 1.00 0.00 H new ATOM 0 HG3 MET A 13 16.241 0.356 4.642 1.00 0.00 H new ATOM 0 HE1 MET A 13 15.996 1.792 0.527 1.00 0.00 H new ATOM 0 HE2 MET A 13 16.802 2.635 1.872 1.00 0.00 H new ATOM 0 HE3 MET A 13 17.764 1.693 0.708 1.00 0.00 H new ATOM 229 N LYS A 14 11.732 3.275 3.435 1.00 0.00 N ATOM 230 CA LYS A 14 10.296 3.380 3.507 1.00 0.00 C ATOM 231 C LYS A 14 9.816 4.370 2.476 1.00 0.00 C ATOM 232 O LYS A 14 10.576 5.232 2.029 1.00 0.00 O ATOM 233 CB LYS A 14 9.851 3.858 4.882 1.00 0.00 C ATOM 234 CG LYS A 14 10.366 3.039 6.040 1.00 0.00 C ATOM 235 CD LYS A 14 9.953 3.663 7.354 1.00 0.00 C ATOM 236 CE LYS A 14 10.620 2.980 8.521 1.00 0.00 C ATOM 237 NZ LYS A 14 10.042 1.642 8.812 1.00 0.00 N ATOM 0 H LYS A 14 12.232 4.114 3.730 1.00 0.00 H new ATOM 0 HA LYS A 14 9.872 2.393 3.321 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.176 4.890 5.014 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.761 3.860 4.914 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.978 2.022 5.975 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.453 2.969 5.989 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.212 4.722 7.353 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.870 3.600 7.464 1.00 0.00 H new ATOM 0 HE2 LYS A 14 11.685 2.874 8.314 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.529 3.610 9.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.538 1.219 9.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.032 1.742 9.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.152 1.028 7.980 1.00 0.00 H new ATOM 251 N ALA A 15 8.592 4.250 2.098 1.00 0.00 N ATOM 252 CA ALA A 15 7.985 5.164 1.181 1.00 0.00 C ATOM 253 C ALA A 15 6.610 5.525 1.676 1.00 0.00 C ATOM 254 O ALA A 15 5.902 4.679 2.217 1.00 0.00 O ATOM 255 CB ALA A 15 7.906 4.558 -0.209 1.00 0.00 C ATOM 0 H ALA A 15 7.972 3.506 2.418 1.00 0.00 H new ATOM 0 HA ALA A 15 8.595 6.065 1.119 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.441 5.270 -0.891 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.910 4.322 -0.561 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.310 3.646 -0.175 1.00 0.00 H new ATOM 261 N VAL A 16 6.254 6.766 1.525 1.00 0.00 N ATOM 262 CA VAL A 16 4.945 7.242 1.904 1.00 0.00 C ATOM 263 C VAL A 16 4.088 7.222 0.673 1.00 0.00 C ATOM 264 O VAL A 16 4.416 7.875 -0.320 1.00 0.00 O ATOM 265 CB VAL A 16 4.971 8.703 2.446 1.00 0.00 C ATOM 266 CG1 VAL A 16 3.575 9.158 2.868 1.00 0.00 C ATOM 267 CG2 VAL A 16 5.931 8.846 3.602 1.00 0.00 C ATOM 0 H VAL A 16 6.862 7.485 1.134 1.00 0.00 H new ATOM 0 HA VAL A 16 4.565 6.600 2.698 1.00 0.00 H new ATOM 0 HB VAL A 16 5.316 9.341 1.633 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.623 10.181 3.242 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.904 9.117 2.010 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.200 8.502 3.654 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.924 9.877 3.955 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.627 8.183 4.412 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.936 8.581 3.275 1.00 0.00 H new ATOM 277 N VAL A 17 3.038 6.477 0.703 1.00 0.00 N ATOM 278 CA VAL A 17 2.147 6.424 -0.408 1.00 0.00 C ATOM 279 C VAL A 17 0.849 7.094 -0.085 1.00 0.00 C ATOM 280 O VAL A 17 0.252 6.854 0.959 1.00 0.00 O ATOM 281 CB VAL A 17 1.866 4.989 -0.924 1.00 0.00 C ATOM 282 CG1 VAL A 17 3.052 4.444 -1.678 1.00 0.00 C ATOM 283 CG2 VAL A 17 1.457 4.052 0.204 1.00 0.00 C ATOM 0 H VAL A 17 2.772 5.889 1.493 1.00 0.00 H new ATOM 0 HA VAL A 17 2.659 6.956 -1.209 1.00 0.00 H new ATOM 0 HB VAL A 17 1.025 5.051 -1.614 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.828 3.437 -2.029 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.267 5.086 -2.532 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.920 4.414 -1.019 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.269 3.057 -0.200 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.258 3.999 0.942 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.551 4.428 0.679 1.00 0.00 H new ATOM 293 N LEU A 18 0.457 7.965 -0.943 1.00 0.00 N ATOM 294 CA LEU A 18 -0.817 8.576 -0.870 1.00 0.00 C ATOM 295 C LEU A 18 -1.708 7.743 -1.748 1.00 0.00 C ATOM 296 O LEU A 18 -1.601 7.793 -2.977 1.00 0.00 O ATOM 297 CB LEU A 18 -0.738 10.022 -1.364 1.00 0.00 C ATOM 298 CG LEU A 18 -2.061 10.789 -1.464 1.00 0.00 C ATOM 299 CD1 LEU A 18 -2.742 10.896 -0.112 1.00 0.00 C ATOM 300 CD2 LEU A 18 -1.823 12.167 -2.048 1.00 0.00 C ATOM 0 H LEU A 18 1.025 8.278 -1.730 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.199 8.620 0.150 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.075 10.573 -0.698 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.271 10.020 -2.349 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.724 10.233 -2.126 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.677 11.446 -0.218 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.950 9.897 0.271 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.089 11.423 0.584 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.770 12.703 -2.114 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.137 12.721 -1.407 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.390 12.070 -3.044 1.00 0.00 H new ATOM 312 N THR A 19 -2.509 6.926 -1.134 1.00 0.00 N ATOM 313 CA THR A 19 -3.337 5.994 -1.843 1.00 0.00 C ATOM 314 C THR A 19 -4.421 6.704 -2.629 1.00 0.00 C ATOM 315 O THR A 19 -4.675 7.907 -2.429 1.00 0.00 O ATOM 316 CB THR A 19 -3.981 4.989 -0.872 1.00 0.00 C ATOM 317 OG1 THR A 19 -4.673 5.699 0.168 1.00 0.00 O ATOM 318 CG2 THR A 19 -2.922 4.088 -0.258 1.00 0.00 C ATOM 0 H THR A 19 -2.608 6.886 -0.120 1.00 0.00 H new ATOM 0 HA THR A 19 -2.696 5.458 -2.542 1.00 0.00 H new ATOM 0 HB THR A 19 -4.688 4.371 -1.426 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.213 5.070 0.690 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.396 3.384 0.426 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.410 3.538 -1.048 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.200 4.695 0.289 1.00 0.00 H new ATOM 326 N SER A 20 -5.088 5.964 -3.485 1.00 0.00 N ATOM 327 CA SER A 20 -6.187 6.482 -4.270 1.00 0.00 C ATOM 328 C SER A 20 -7.396 6.791 -3.365 1.00 0.00 C ATOM 329 O SER A 20 -8.383 7.393 -3.793 1.00 0.00 O ATOM 330 CB SER A 20 -6.534 5.446 -5.326 1.00 0.00 C ATOM 331 OG SER A 20 -6.502 4.142 -4.751 1.00 0.00 O ATOM 0 H SER A 20 -4.883 4.980 -3.658 1.00 0.00 H new ATOM 0 HA SER A 20 -5.905 7.417 -4.754 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.523 5.649 -5.736 1.00 0.00 H new ATOM 0 HB3 SER A 20 -5.827 5.506 -6.154 1.00 0.00 H new ATOM 0 HG SER A 20 -6.728 3.477 -5.435 1.00 0.00 H new ATOM 337 N GLU A 21 -7.285 6.366 -2.112 1.00 0.00 N ATOM 338 CA GLU A 21 -8.285 6.589 -1.101 1.00 0.00 C ATOM 339 C GLU A 21 -8.033 7.923 -0.404 1.00 0.00 C ATOM 340 O GLU A 21 -8.910 8.457 0.286 1.00 0.00 O ATOM 341 CB GLU A 21 -8.242 5.459 -0.081 1.00 0.00 C ATOM 342 CG GLU A 21 -8.274 4.080 -0.706 1.00 0.00 C ATOM 343 CD GLU A 21 -8.474 2.989 0.297 1.00 0.00 C ATOM 344 OE1 GLU A 21 -9.599 2.836 0.801 1.00 0.00 O ATOM 345 OE2 GLU A 21 -7.536 2.215 0.569 1.00 0.00 O ATOM 0 H GLU A 21 -6.475 5.846 -1.773 1.00 0.00 H new ATOM 0 HA GLU A 21 -9.268 6.614 -1.571 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.337 5.556 0.519 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -9.088 5.561 0.599 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.076 4.040 -1.443 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.340 3.908 -1.241 1.00 0.00 H new ATOM 352 N GLY A 22 -6.834 8.456 -0.594 1.00 0.00 N ATOM 353 CA GLY A 22 -6.472 9.717 0.010 1.00 0.00 C ATOM 354 C GLY A 22 -5.811 9.545 1.356 1.00 0.00 C ATOM 355 O GLY A 22 -5.782 10.481 2.166 1.00 0.00 O ATOM 0 H GLY A 22 -6.101 8.031 -1.162 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.797 10.255 -0.656 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.365 10.331 0.123 1.00 0.00 H new ATOM 359 N GLU A 23 -5.257 8.381 1.589 1.00 0.00 N ATOM 360 CA GLU A 23 -4.620 8.077 2.849 1.00 0.00 C ATOM 361 C GLU A 23 -3.118 7.982 2.646 1.00 0.00 C ATOM 362 O GLU A 23 -2.666 7.558 1.584 1.00 0.00 O ATOM 363 CB GLU A 23 -5.149 6.747 3.378 1.00 0.00 C ATOM 364 CG GLU A 23 -6.658 6.689 3.525 1.00 0.00 C ATOM 365 CD GLU A 23 -7.157 7.498 4.688 1.00 0.00 C ATOM 366 OE1 GLU A 23 -7.319 6.931 5.794 1.00 0.00 O ATOM 367 OE2 GLU A 23 -7.421 8.693 4.541 1.00 0.00 O ATOM 0 H GLU A 23 -5.234 7.618 0.913 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.840 8.866 3.568 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.830 5.950 2.707 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.693 6.548 4.348 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.123 7.052 2.608 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.968 5.651 3.650 1.00 0.00 H new ATOM 374 N PHE A 24 -2.354 8.397 3.635 1.00 0.00 N ATOM 375 CA PHE A 24 -0.908 8.295 3.564 1.00 0.00 C ATOM 376 C PHE A 24 -0.475 7.061 4.327 1.00 0.00 C ATOM 377 O PHE A 24 -0.717 6.949 5.534 1.00 0.00 O ATOM 378 CB PHE A 24 -0.201 9.533 4.147 1.00 0.00 C ATOM 379 CG PHE A 24 -0.533 10.843 3.479 1.00 0.00 C ATOM 380 CD1 PHE A 24 0.324 11.394 2.537 1.00 0.00 C ATOM 381 CD2 PHE A 24 -1.692 11.530 3.804 1.00 0.00 C ATOM 382 CE1 PHE A 24 0.024 12.601 1.937 1.00 0.00 C ATOM 383 CE2 PHE A 24 -1.995 12.735 3.205 1.00 0.00 C ATOM 384 CZ PHE A 24 -1.136 13.271 2.270 1.00 0.00 C ATOM 0 H PHE A 24 -2.709 8.808 4.498 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.625 8.228 2.514 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -0.453 9.610 5.205 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.876 9.377 4.087 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.233 10.875 2.271 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.368 11.116 4.537 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.698 13.022 1.206 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.903 13.257 3.468 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.370 14.214 1.798 1.00 0.00 H new ATOM 394 N LEU A 25 0.094 6.130 3.633 1.00 0.00 N ATOM 395 CA LEU A 25 0.552 4.891 4.231 1.00 0.00 C ATOM 396 C LEU A 25 2.050 4.781 4.078 1.00 0.00 C ATOM 397 O LEU A 25 2.610 5.271 3.102 1.00 0.00 O ATOM 398 CB LEU A 25 -0.104 3.667 3.558 1.00 0.00 C ATOM 399 CG LEU A 25 -1.532 3.277 3.988 1.00 0.00 C ATOM 400 CD1 LEU A 25 -2.550 4.320 3.582 1.00 0.00 C ATOM 401 CD2 LEU A 25 -1.894 1.942 3.383 1.00 0.00 C ATOM 0 H LEU A 25 0.261 6.195 2.629 1.00 0.00 H new ATOM 0 HA LEU A 25 0.273 4.904 5.285 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.117 3.846 2.483 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.542 2.806 3.730 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.548 3.210 5.076 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.542 4.005 3.905 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.302 5.272 4.050 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.540 4.435 2.498 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.904 1.666 3.687 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.849 2.011 2.296 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.191 1.184 3.728 1.00 0.00 H new ATOM 413 N ILE A 26 2.692 4.156 5.025 1.00 0.00 N ATOM 414 CA ILE A 26 4.114 3.925 4.945 1.00 0.00 C ATOM 415 C ILE A 26 4.313 2.514 4.448 1.00 0.00 C ATOM 416 O ILE A 26 3.762 1.581 5.020 1.00 0.00 O ATOM 417 CB ILE A 26 4.800 4.068 6.333 1.00 0.00 C ATOM 418 CG1 ILE A 26 4.415 5.400 7.009 1.00 0.00 C ATOM 419 CG2 ILE A 26 6.324 3.932 6.212 1.00 0.00 C ATOM 420 CD1 ILE A 26 4.897 6.641 6.283 1.00 0.00 C ATOM 0 H ILE A 26 2.251 3.793 5.870 1.00 0.00 H new ATOM 0 HA ILE A 26 4.559 4.662 4.277 1.00 0.00 H new ATOM 0 HB ILE A 26 4.441 3.257 6.966 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.330 5.446 7.098 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.819 5.408 8.021 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.778 4.036 7.197 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.570 2.953 5.801 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.707 4.710 5.552 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.580 7.529 6.830 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.985 6.624 6.217 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.473 6.663 5.279 1.00 0.00 H new ATOM 432 N ILE A 27 5.038 2.358 3.385 1.00 0.00 N ATOM 433 CA ILE A 27 5.302 1.045 2.824 1.00 0.00 C ATOM 434 C ILE A 27 6.799 0.829 2.673 1.00 0.00 C ATOM 435 O ILE A 27 7.593 1.760 2.863 1.00 0.00 O ATOM 436 CB ILE A 27 4.639 0.857 1.421 1.00 0.00 C ATOM 437 CG1 ILE A 27 5.241 1.842 0.410 1.00 0.00 C ATOM 438 CG2 ILE A 27 3.126 1.031 1.502 1.00 0.00 C ATOM 439 CD1 ILE A 27 4.961 1.496 -1.030 1.00 0.00 C ATOM 0 H ILE A 27 5.469 3.128 2.873 1.00 0.00 H new ATOM 0 HA ILE A 27 4.873 0.319 3.515 1.00 0.00 H new ATOM 0 HB ILE A 27 4.843 -0.159 1.083 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.852 2.839 0.615 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.320 1.884 0.559 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.691 0.895 0.512 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.711 0.291 2.186 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.894 2.032 1.866 1.00 0.00 H new ATOM 0 HD11 ILE A 27 5.421 2.241 -1.679 1.00 0.00 H new ATOM 0 HD12 ILE A 27 5.375 0.513 -1.255 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.884 1.483 -1.198 1.00 0.00 H new ATOM 451 N ARG A 28 7.165 -0.395 2.387 1.00 0.00 N ATOM 452 CA ARG A 28 8.529 -0.756 2.059 1.00 0.00 C ATOM 453 C ARG A 28 8.871 -0.173 0.701 1.00 0.00 C ATOM 454 O ARG A 28 8.128 -0.351 -0.271 1.00 0.00 O ATOM 455 CB ARG A 28 8.704 -2.284 2.005 1.00 0.00 C ATOM 456 CG ARG A 28 8.380 -3.003 3.300 1.00 0.00 C ATOM 457 CD ARG A 28 8.753 -4.475 3.238 1.00 0.00 C ATOM 458 NE ARG A 28 8.024 -5.213 2.193 1.00 0.00 N ATOM 459 CZ ARG A 28 7.960 -6.546 2.097 1.00 0.00 C ATOM 460 NH1 ARG A 28 8.612 -7.311 2.960 1.00 0.00 N ATOM 461 NH2 ARG A 28 7.270 -7.098 1.109 1.00 0.00 N ATOM 0 H ARG A 28 6.518 -1.183 2.374 1.00 0.00 H new ATOM 0 HA ARG A 28 9.190 -0.362 2.831 1.00 0.00 H new ATOM 0 HB2 ARG A 28 8.067 -2.682 1.215 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.734 -2.509 1.728 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.914 -2.527 4.123 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.315 -2.907 3.512 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.824 -4.565 3.057 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.553 -4.935 4.206 1.00 0.00 H new ATOM 0 HE ARG A 28 7.530 -4.666 1.488 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.166 -6.884 3.702 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.560 -8.327 2.882 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.792 -6.507 0.428 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.217 -8.113 1.029 1.00 0.00 H new ATOM 475 N ARG A 29 9.953 0.526 0.635 1.00 0.00 N ATOM 476 CA ARG A 29 10.379 1.131 -0.586 1.00 0.00 C ATOM 477 C ARG A 29 11.222 0.155 -1.375 1.00 0.00 C ATOM 478 O ARG A 29 12.207 -0.387 -0.869 1.00 0.00 O ATOM 479 CB ARG A 29 11.179 2.395 -0.303 1.00 0.00 C ATOM 480 CG ARG A 29 11.725 3.080 -1.540 1.00 0.00 C ATOM 481 CD ARG A 29 13.120 3.573 -1.286 1.00 0.00 C ATOM 482 NE ARG A 29 13.691 4.286 -2.431 1.00 0.00 N ATOM 483 CZ ARG A 29 14.594 5.274 -2.321 1.00 0.00 C ATOM 484 NH1 ARG A 29 15.156 5.540 -1.140 1.00 0.00 N ATOM 485 NH2 ARG A 29 14.961 5.958 -3.393 1.00 0.00 N ATOM 0 H ARG A 29 10.571 0.696 1.428 1.00 0.00 H new ATOM 0 HA ARG A 29 9.498 1.399 -1.169 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.545 3.098 0.237 1.00 0.00 H new ATOM 0 HB3 ARG A 29 12.010 2.144 0.356 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.724 2.385 -2.380 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.081 3.915 -1.817 1.00 0.00 H new ATOM 0 HD2 ARG A 29 13.114 4.234 -0.419 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.759 2.726 -1.036 1.00 0.00 H new ATOM 0 HE ARG A 29 13.385 4.017 -3.366 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.900 4.992 -0.318 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.842 6.291 -1.059 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.558 5.735 -4.303 1.00 0.00 H new ATOM 0 HH22 ARG A 29 15.647 6.708 -3.309 1.00 0.00 H new ATOM 499 N ARG A 30 10.829 -0.080 -2.582 1.00 0.00 N ATOM 500 CA ARG A 30 11.590 -0.903 -3.477 1.00 0.00 C ATOM 501 C ARG A 30 12.496 0.024 -4.261 1.00 0.00 C ATOM 502 O ARG A 30 12.317 1.246 -4.231 1.00 0.00 O ATOM 503 CB ARG A 30 10.666 -1.671 -4.436 1.00 0.00 C ATOM 504 CG ARG A 30 9.592 -2.505 -3.754 1.00 0.00 C ATOM 505 CD ARG A 30 8.580 -3.036 -4.763 1.00 0.00 C ATOM 506 NE ARG A 30 7.414 -3.645 -4.104 1.00 0.00 N ATOM 507 CZ ARG A 30 6.183 -3.753 -4.637 1.00 0.00 C ATOM 508 NH1 ARG A 30 5.935 -3.302 -5.855 1.00 0.00 N ATOM 509 NH2 ARG A 30 5.196 -4.300 -3.943 1.00 0.00 N ATOM 0 H ARG A 30 9.968 0.292 -2.982 1.00 0.00 H new ATOM 0 HA ARG A 30 12.165 -1.642 -2.919 1.00 0.00 H new ATOM 0 HB2 ARG A 30 10.183 -0.957 -5.103 1.00 0.00 H new ATOM 0 HB3 ARG A 30 11.275 -2.327 -5.058 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.056 -3.339 -3.227 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.080 -1.901 -3.005 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.248 -2.222 -5.407 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.061 -3.774 -5.405 1.00 0.00 H new ATOM 0 HE ARG A 30 7.550 -4.017 -3.164 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.680 -2.868 -6.400 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.999 -3.389 -6.250 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.366 -4.643 -2.998 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.266 -4.378 -4.354 1.00 0.00 H new ATOM 523 N LYS A 31 13.419 -0.526 -4.986 1.00 0.00 N ATOM 524 CA LYS A 31 14.363 0.272 -5.764 1.00 0.00 C ATOM 525 C LYS A 31 13.697 0.807 -7.038 1.00 0.00 C ATOM 526 O LYS A 31 14.285 1.587 -7.801 1.00 0.00 O ATOM 527 CB LYS A 31 15.600 -0.552 -6.096 1.00 0.00 C ATOM 528 CG LYS A 31 16.330 -1.081 -4.867 1.00 0.00 C ATOM 529 CD LYS A 31 17.515 -1.957 -5.243 1.00 0.00 C ATOM 530 CE LYS A 31 17.082 -3.186 -6.023 1.00 0.00 C ATOM 531 NZ LYS A 31 18.205 -4.106 -6.267 1.00 0.00 N ATOM 0 H LYS A 31 13.554 -1.534 -5.067 1.00 0.00 H new ATOM 0 HA LYS A 31 14.674 1.128 -5.166 1.00 0.00 H new ATOM 0 HB2 LYS A 31 15.308 -1.393 -6.725 1.00 0.00 H new ATOM 0 HB3 LYS A 31 16.287 0.059 -6.681 1.00 0.00 H new ATOM 0 HG2 LYS A 31 16.676 -0.243 -4.262 1.00 0.00 H new ATOM 0 HG3 LYS A 31 15.636 -1.654 -4.252 1.00 0.00 H new ATOM 0 HD2 LYS A 31 18.221 -1.378 -5.839 1.00 0.00 H new ATOM 0 HD3 LYS A 31 18.040 -2.266 -4.339 1.00 0.00 H new ATOM 0 HE2 LYS A 31 16.299 -3.707 -5.473 1.00 0.00 H new ATOM 0 HE3 LYS A 31 16.652 -2.878 -6.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 17.868 -4.932 -6.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 18.942 -3.617 -6.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 18.600 -4.421 -5.358 1.00 0.00 H new ATOM 545 N ASP A 32 12.485 0.344 -7.274 1.00 0.00 N ATOM 546 CA ASP A 32 11.683 0.765 -8.414 1.00 0.00 C ATOM 547 C ASP A 32 10.812 1.970 -8.041 1.00 0.00 C ATOM 548 O ASP A 32 10.157 2.576 -8.889 1.00 0.00 O ATOM 549 CB ASP A 32 10.809 -0.400 -8.878 1.00 0.00 C ATOM 550 CG ASP A 32 10.235 -0.213 -10.266 1.00 0.00 C ATOM 551 OD1 ASP A 32 10.947 -0.504 -11.264 1.00 0.00 O ATOM 552 OD2 ASP A 32 9.059 0.180 -10.387 1.00 0.00 O ATOM 0 H ASP A 32 12.022 -0.341 -6.677 1.00 0.00 H new ATOM 0 HA ASP A 32 12.345 1.063 -9.227 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.399 -1.316 -8.859 1.00 0.00 H new ATOM 0 HB3 ASP A 32 9.991 -0.533 -8.171 1.00 0.00 H new ATOM 557 N MET A 33 10.826 2.314 -6.759 1.00 0.00 N ATOM 558 CA MET A 33 10.025 3.419 -6.239 1.00 0.00 C ATOM 559 C MET A 33 10.603 4.752 -6.638 1.00 0.00 C ATOM 560 O MET A 33 11.754 5.052 -6.326 1.00 0.00 O ATOM 561 CB MET A 33 9.929 3.366 -4.710 1.00 0.00 C ATOM 562 CG MET A 33 8.684 2.696 -4.166 1.00 0.00 C ATOM 563 SD MET A 33 8.571 0.954 -4.614 1.00 0.00 S ATOM 564 CE MET A 33 6.998 0.507 -3.883 1.00 0.00 C ATOM 0 H MET A 33 11.389 1.839 -6.053 1.00 0.00 H new ATOM 0 HA MET A 33 9.030 3.312 -6.670 1.00 0.00 H new ATOM 0 HB2 MET A 33 10.803 2.841 -4.325 1.00 0.00 H new ATOM 0 HB3 MET A 33 9.973 4.384 -4.323 1.00 0.00 H new ATOM 0 HG2 MET A 33 8.673 2.788 -3.080 1.00 0.00 H new ATOM 0 HG3 MET A 33 7.804 3.219 -4.539 1.00 0.00 H new ATOM 0 HE1 MET A 33 7.166 -0.167 -3.043 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.491 1.406 -3.532 1.00 0.00 H new ATOM 0 HE3 MET A 33 6.378 0.009 -4.629 1.00 0.00 H new ATOM 574 N LYS A 34 9.814 5.524 -7.329 1.00 0.00 N ATOM 575 CA LYS A 34 10.159 6.848 -7.718 1.00 0.00 C ATOM 576 C LYS A 34 9.136 7.782 -7.120 1.00 0.00 C ATOM 577 O LYS A 34 7.945 7.464 -7.107 1.00 0.00 O ATOM 578 CB LYS A 34 10.114 6.961 -9.225 1.00 0.00 C ATOM 579 CG LYS A 34 11.163 6.150 -9.946 1.00 0.00 C ATOM 580 CD LYS A 34 10.990 6.256 -11.445 1.00 0.00 C ATOM 581 CE LYS A 34 12.126 5.579 -12.176 1.00 0.00 C ATOM 582 NZ LYS A 34 13.422 6.231 -11.906 1.00 0.00 N ATOM 0 H LYS A 34 8.888 5.235 -7.643 1.00 0.00 H new ATOM 0 HA LYS A 34 11.162 7.098 -7.373 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.129 6.647 -9.571 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.230 8.009 -9.502 1.00 0.00 H new ATOM 0 HG2 LYS A 34 12.156 6.500 -9.665 1.00 0.00 H new ATOM 0 HG3 LYS A 34 11.095 5.106 -9.641 1.00 0.00 H new ATOM 0 HD2 LYS A 34 10.044 5.801 -11.737 1.00 0.00 H new ATOM 0 HD3 LYS A 34 10.942 7.306 -11.735 1.00 0.00 H new ATOM 0 HE2 LYS A 34 12.177 4.532 -11.877 1.00 0.00 H new ATOM 0 HE3 LYS A 34 11.928 5.595 -13.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 14.114 5.938 -12.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 13.304 7.264 -11.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 13.762 5.951 -10.964 1.00 0.00 H new ATOM 596 N VAL A 35 9.574 8.910 -6.640 1.00 0.00 N ATOM 597 CA VAL A 35 8.691 9.866 -6.009 1.00 0.00 C ATOM 598 C VAL A 35 7.767 10.486 -7.053 1.00 0.00 C ATOM 599 O VAL A 35 8.199 10.830 -8.162 1.00 0.00 O ATOM 600 CB VAL A 35 9.481 10.985 -5.260 1.00 0.00 C ATOM 601 CG1 VAL A 35 8.563 11.808 -4.359 1.00 0.00 C ATOM 602 CG2 VAL A 35 10.603 10.387 -4.437 1.00 0.00 C ATOM 0 H VAL A 35 10.552 9.199 -6.672 1.00 0.00 H new ATOM 0 HA VAL A 35 8.099 9.331 -5.267 1.00 0.00 H new ATOM 0 HB VAL A 35 9.904 11.647 -6.015 1.00 0.00 H new ATOM 0 HG11 VAL A 35 9.145 12.578 -3.853 1.00 0.00 H new ATOM 0 HG12 VAL A 35 7.787 12.278 -4.963 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.101 11.156 -3.618 1.00 0.00 H new ATOM 0 HG21 VAL A 35 11.141 11.183 -3.923 1.00 0.00 H new ATOM 0 HG22 VAL A 35 10.188 9.697 -3.703 1.00 0.00 H new ATOM 0 HG23 VAL A 35 11.289 9.850 -5.092 1.00 0.00 H new ATOM 612 N GLY A 36 6.503 10.560 -6.736 1.00 0.00 N ATOM 613 CA GLY A 36 5.557 11.174 -7.620 1.00 0.00 C ATOM 614 C GLY A 36 4.712 10.181 -8.375 1.00 0.00 C ATOM 615 O GLY A 36 3.615 10.509 -8.793 1.00 0.00 O ATOM 0 H GLY A 36 6.106 10.200 -5.868 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.905 11.830 -7.044 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.091 11.802 -8.333 1.00 0.00 H new ATOM 619 N GLN A 37 5.187 8.966 -8.545 1.00 0.00 N ATOM 620 CA GLN A 37 4.427 8.006 -9.326 1.00 0.00 C ATOM 621 C GLN A 37 3.519 7.149 -8.463 1.00 0.00 C ATOM 622 O GLN A 37 3.819 6.885 -7.287 1.00 0.00 O ATOM 623 CB GLN A 37 5.333 7.134 -10.215 1.00 0.00 C ATOM 624 CG GLN A 37 6.265 6.196 -9.470 1.00 0.00 C ATOM 625 CD GLN A 37 7.106 5.345 -10.403 1.00 0.00 C ATOM 626 OE1 GLN A 37 7.418 5.748 -11.517 1.00 0.00 O ATOM 627 NE2 GLN A 37 7.483 4.175 -9.957 1.00 0.00 N ATOM 0 H GLN A 37 6.070 8.623 -8.166 1.00 0.00 H new ATOM 0 HA GLN A 37 3.787 8.592 -9.986 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.702 6.542 -10.878 1.00 0.00 H new ATOM 0 HB3 GLN A 37 5.933 7.789 -10.847 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.922 6.779 -8.825 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.678 5.546 -8.822 1.00 0.00 H new ATOM 0 HE21 GLN A 37 7.205 3.871 -9.024 1.00 0.00 H new ATOM 0 HE22 GLN A 37 8.055 3.566 -10.542 1.00 0.00 H new ATOM 636 N GLN A 38 2.398 6.751 -9.036 1.00 0.00 N ATOM 637 CA GLN A 38 1.490 5.839 -8.387 1.00 0.00 C ATOM 638 C GLN A 38 1.985 4.437 -8.624 1.00 0.00 C ATOM 639 O GLN A 38 2.151 4.014 -9.780 1.00 0.00 O ATOM 640 CB GLN A 38 0.061 6.003 -8.905 1.00 0.00 C ATOM 641 CG GLN A 38 -0.966 5.236 -8.088 1.00 0.00 C ATOM 642 CD GLN A 38 -2.369 5.400 -8.610 1.00 0.00 C ATOM 643 OE1 GLN A 38 -2.826 4.624 -9.452 1.00 0.00 O ATOM 644 NE2 GLN A 38 -3.063 6.396 -8.125 1.00 0.00 N ATOM 0 H GLN A 38 2.097 7.053 -9.962 1.00 0.00 H new ATOM 0 HA GLN A 38 1.463 6.055 -7.319 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.200 7.061 -8.903 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.016 5.666 -9.941 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.705 4.178 -8.087 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -0.927 5.575 -7.053 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -2.648 7.016 -7.429 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.020 6.553 -8.442 1.00 0.00 H new ATOM 653 N VAL A 39 2.244 3.742 -7.562 1.00 0.00 N ATOM 654 CA VAL A 39 2.802 2.422 -7.615 1.00 0.00 C ATOM 655 C VAL A 39 1.823 1.415 -7.044 1.00 0.00 C ATOM 656 O VAL A 39 0.869 1.783 -6.328 1.00 0.00 O ATOM 657 CB VAL A 39 4.143 2.337 -6.819 1.00 0.00 C ATOM 658 CG1 VAL A 39 5.161 3.328 -7.352 1.00 0.00 C ATOM 659 CG2 VAL A 39 3.914 2.566 -5.326 1.00 0.00 C ATOM 0 H VAL A 39 2.072 4.079 -6.615 1.00 0.00 H new ATOM 0 HA VAL A 39 3.002 2.193 -8.662 1.00 0.00 H new ATOM 0 HB VAL A 39 4.539 1.331 -6.956 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.084 3.246 -6.778 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.365 3.112 -8.401 1.00 0.00 H new ATOM 0 HG13 VAL A 39 4.766 4.340 -7.261 1.00 0.00 H new ATOM 0 HG21 VAL A 39 4.865 2.501 -4.798 1.00 0.00 H new ATOM 0 HG22 VAL A 39 3.480 3.554 -5.172 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.233 1.807 -4.942 1.00 0.00 H new ATOM 669 N SER A 40 2.045 0.177 -7.371 1.00 0.00 N ATOM 670 CA SER A 40 1.282 -0.898 -6.840 1.00 0.00 C ATOM 671 C SER A 40 2.124 -1.603 -5.790 1.00 0.00 C ATOM 672 O SER A 40 3.233 -2.067 -6.076 1.00 0.00 O ATOM 673 CB SER A 40 0.924 -1.867 -7.954 1.00 0.00 C ATOM 674 OG SER A 40 0.469 -1.170 -9.110 1.00 0.00 O ATOM 0 H SER A 40 2.773 -0.112 -8.024 1.00 0.00 H new ATOM 0 HA SER A 40 0.361 -0.526 -6.392 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.794 -2.472 -8.209 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.149 -2.552 -7.610 1.00 0.00 H new ATOM 0 HG SER A 40 0.246 -1.814 -9.814 1.00 0.00 H new ATOM 680 N PHE A 41 1.638 -1.639 -4.595 1.00 0.00 N ATOM 681 CA PHE A 41 2.326 -2.307 -3.519 1.00 0.00 C ATOM 682 C PHE A 41 1.425 -3.357 -2.952 1.00 0.00 C ATOM 683 O PHE A 41 0.270 -3.462 -3.363 1.00 0.00 O ATOM 684 CB PHE A 41 2.751 -1.315 -2.420 1.00 0.00 C ATOM 685 CG PHE A 41 1.648 -0.405 -1.939 1.00 0.00 C ATOM 686 CD1 PHE A 41 1.414 0.810 -2.558 1.00 0.00 C ATOM 687 CD2 PHE A 41 0.840 -0.773 -0.876 1.00 0.00 C ATOM 688 CE1 PHE A 41 0.401 1.634 -2.127 1.00 0.00 C ATOM 689 CE2 PHE A 41 -0.172 0.052 -0.442 1.00 0.00 C ATOM 690 CZ PHE A 41 -0.394 1.253 -1.068 1.00 0.00 C ATOM 0 H PHE A 41 0.753 -1.209 -4.327 1.00 0.00 H new ATOM 0 HA PHE A 41 3.235 -2.765 -3.910 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.138 -1.877 -1.570 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.571 -0.704 -2.797 1.00 0.00 H new ATOM 0 HD1 PHE A 41 2.034 1.115 -3.389 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.006 -1.719 -0.382 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.228 2.580 -2.619 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.792 -0.245 0.391 1.00 0.00 H new ATOM 0 HZ PHE A 41 -1.191 1.899 -0.731 1.00 0.00 H new ATOM 700 N GLU A 42 1.926 -4.136 -2.056 1.00 0.00 N ATOM 701 CA GLU A 42 1.125 -5.137 -1.406 1.00 0.00 C ATOM 702 C GLU A 42 0.846 -4.732 0.011 1.00 0.00 C ATOM 703 O GLU A 42 1.476 -3.827 0.544 1.00 0.00 O ATOM 704 CB GLU A 42 1.818 -6.477 -1.402 1.00 0.00 C ATOM 705 CG GLU A 42 1.601 -7.292 -2.647 1.00 0.00 C ATOM 706 CD GLU A 42 0.346 -8.099 -2.522 1.00 0.00 C ATOM 707 OE1 GLU A 42 -0.163 -8.234 -1.389 1.00 0.00 O ATOM 708 OE2 GLU A 42 -0.146 -8.634 -3.534 1.00 0.00 O ATOM 0 H GLU A 42 2.898 -4.104 -1.748 1.00 0.00 H new ATOM 0 HA GLU A 42 0.192 -5.225 -1.962 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.888 -6.319 -1.268 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.470 -7.050 -0.542 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.535 -6.635 -3.514 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.452 -7.952 -2.812 1.00 0.00 H new ATOM 715 N ASN A 43 -0.050 -5.437 0.632 1.00 0.00 N ATOM 716 CA ASN A 43 -0.429 -5.166 2.020 1.00 0.00 C ATOM 717 C ASN A 43 0.649 -5.626 2.966 1.00 0.00 C ATOM 718 O ASN A 43 0.794 -5.116 4.067 1.00 0.00 O ATOM 719 CB ASN A 43 -1.793 -5.770 2.379 1.00 0.00 C ATOM 720 CG ASN A 43 -2.926 -4.768 2.290 1.00 0.00 C ATOM 721 OD1 ASN A 43 -3.444 -4.319 3.310 1.00 0.00 O ATOM 722 ND2 ASN A 43 -3.296 -4.381 1.096 1.00 0.00 N ATOM 0 H ASN A 43 -0.549 -6.219 0.208 1.00 0.00 H new ATOM 0 HA ASN A 43 -0.534 -4.086 2.125 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.001 -6.606 1.711 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.751 -6.173 3.391 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -4.035 -3.686 0.991 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.845 -4.774 0.270 1.00 0.00 H new ATOM 729 N GLU A 44 1.432 -6.574 2.505 1.00 0.00 N ATOM 730 CA GLU A 44 2.574 -7.063 3.239 1.00 0.00 C ATOM 731 C GLU A 44 3.746 -6.093 3.112 1.00 0.00 C ATOM 732 O GLU A 44 4.754 -6.227 3.818 1.00 0.00 O ATOM 733 CB GLU A 44 2.963 -8.438 2.729 1.00 0.00 C ATOM 734 CG GLU A 44 1.861 -9.454 2.901 1.00 0.00 C ATOM 735 CD GLU A 44 2.145 -10.753 2.212 1.00 0.00 C ATOM 736 OE1 GLU A 44 3.036 -11.508 2.664 1.00 0.00 O ATOM 737 OE2 GLU A 44 1.467 -11.058 1.214 1.00 0.00 O ATOM 0 H GLU A 44 1.292 -7.030 1.603 1.00 0.00 H new ATOM 0 HA GLU A 44 2.310 -7.140 4.294 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.227 -8.369 1.674 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.853 -8.779 3.258 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.709 -9.639 3.964 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.930 -9.040 2.513 1.00 0.00 H new ATOM 744 N ASP A 45 3.613 -5.122 2.201 1.00 0.00 N ATOM 745 CA ASP A 45 4.634 -4.092 2.006 1.00 0.00 C ATOM 746 C ASP A 45 4.345 -2.924 2.889 1.00 0.00 C ATOM 747 O ASP A 45 5.225 -2.131 3.187 1.00 0.00 O ATOM 748 CB ASP A 45 4.697 -3.580 0.554 1.00 0.00 C ATOM 749 CG ASP A 45 5.382 -4.523 -0.394 1.00 0.00 C ATOM 750 OD1 ASP A 45 6.557 -4.847 -0.174 1.00 0.00 O ATOM 751 OD2 ASP A 45 4.761 -4.953 -1.389 1.00 0.00 O ATOM 0 H ASP A 45 2.804 -5.030 1.586 1.00 0.00 H new ATOM 0 HA ASP A 45 5.590 -4.554 2.250 1.00 0.00 H new ATOM 0 HB2 ASP A 45 3.683 -3.397 0.199 1.00 0.00 H new ATOM 0 HB3 ASP A 45 5.218 -2.623 0.539 1.00 0.00 H new ATOM 756 N ILE A 46 3.105 -2.811 3.304 1.00 0.00 N ATOM 757 CA ILE A 46 2.678 -1.707 4.121 1.00 0.00 C ATOM 758 C ILE A 46 3.240 -1.861 5.519 1.00 0.00 C ATOM 759 O ILE A 46 2.930 -2.819 6.205 1.00 0.00 O ATOM 760 CB ILE A 46 1.129 -1.606 4.186 1.00 0.00 C ATOM 761 CG1 ILE A 46 0.521 -1.603 2.782 1.00 0.00 C ATOM 762 CG2 ILE A 46 0.714 -0.355 4.933 1.00 0.00 C ATOM 763 CD1 ILE A 46 -0.994 -1.696 2.765 1.00 0.00 C ATOM 0 H ILE A 46 2.368 -3.481 3.084 1.00 0.00 H new ATOM 0 HA ILE A 46 3.053 -0.789 3.668 1.00 0.00 H new ATOM 0 HB ILE A 46 0.756 -2.480 4.720 1.00 0.00 H new ATOM 0 HG12 ILE A 46 0.825 -0.691 2.268 1.00 0.00 H new ATOM 0 HG13 ILE A 46 0.932 -2.440 2.217 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -0.374 -0.298 4.971 1.00 0.00 H new ATOM 0 HG22 ILE A 46 1.111 -0.389 5.948 1.00 0.00 H new ATOM 0 HG23 ILE A 46 1.106 0.523 4.419 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.347 -1.688 1.734 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.307 -2.621 3.249 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.417 -0.846 3.300 1.00 0.00 H new ATOM 775 N TYR A 47 4.036 -0.894 5.929 1.00 0.00 N ATOM 776 CA TYR A 47 4.686 -0.882 7.236 1.00 0.00 C ATOM 777 C TYR A 47 3.692 -0.502 8.327 1.00 0.00 C ATOM 778 O TYR A 47 3.962 -0.613 9.525 1.00 0.00 O ATOM 779 CB TYR A 47 5.884 0.075 7.244 1.00 0.00 C ATOM 780 CG TYR A 47 7.218 -0.586 6.967 1.00 0.00 C ATOM 781 CD1 TYR A 47 7.574 -1.771 7.601 1.00 0.00 C ATOM 782 CD2 TYR A 47 8.131 -0.018 6.091 1.00 0.00 C ATOM 783 CE1 TYR A 47 8.790 -2.369 7.371 1.00 0.00 C ATOM 784 CE2 TYR A 47 9.356 -0.614 5.854 1.00 0.00 C ATOM 785 CZ TYR A 47 9.677 -1.790 6.502 1.00 0.00 C ATOM 786 OH TYR A 47 10.891 -2.388 6.276 1.00 0.00 O ATOM 0 H TYR A 47 4.257 -0.078 5.358 1.00 0.00 H new ATOM 0 HA TYR A 47 5.054 -1.888 7.439 1.00 0.00 H new ATOM 0 HB2 TYR A 47 5.717 0.853 6.499 1.00 0.00 H new ATOM 0 HB3 TYR A 47 5.932 0.569 8.215 1.00 0.00 H new ATOM 0 HD1 TYR A 47 6.880 -2.231 8.289 1.00 0.00 H new ATOM 0 HD2 TYR A 47 7.881 0.904 5.586 1.00 0.00 H new ATOM 0 HE1 TYR A 47 9.045 -3.291 7.873 1.00 0.00 H new ATOM 0 HE2 TYR A 47 10.057 -0.163 5.167 1.00 0.00 H new ATOM 0 HH TYR A 47 11.404 -1.854 5.634 1.00 0.00 H new