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= 1.62 K(o=1.6,f=-0.1) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 1.24 K(o=1.2,f=-0.078) USER MOD Single : A 13 MET CE :methyl 144:sc= -0.733 (180deg=-2.9!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 171:sc= 0.0153 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0972 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl -113:sc= 0 (180deg=-0.164) USER MOD Single : A 34 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0137) USER MOD Single : A 37 GLN : amide:sc= -1.75 K(o=-1.7,f=-4.9!) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= 0.181 K(o=0.18,f=-4.9!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N ASN A 2 -3.183 -6.180 -3.399 1.00 0.00 N ATOM 32 CA ASN A 2 -2.500 -5.004 -3.921 1.00 0.00 C ATOM 33 C ASN A 2 -3.197 -3.725 -3.551 1.00 0.00 C ATOM 34 O ASN A 2 -4.424 -3.643 -3.569 1.00 0.00 O ATOM 35 CB ASN A 2 -2.301 -5.057 -5.436 1.00 0.00 C ATOM 36 CG ASN A 2 -1.095 -5.871 -5.829 1.00 0.00 C ATOM 37 OD1 ASN A 2 -1.218 -6.971 -6.362 1.00 0.00 O ATOM 38 ND2 ASN A 2 0.064 -5.357 -5.551 1.00 0.00 N ATOM 0 HA ASN A 2 -1.518 -5.015 -3.448 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -3.190 -5.482 -5.902 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.193 -4.043 -5.821 1.00 0.00 H new ATOM 0 HD21 ASN A 2 0.917 -5.870 -5.776 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.122 -4.440 -5.108 1.00 0.00 H new ATOM 45 N ARG A 3 -2.408 -2.745 -3.218 1.00 0.00 N ATOM 46 CA ARG A 3 -2.860 -1.432 -2.894 1.00 0.00 C ATOM 47 C ARG A 3 -2.186 -0.479 -3.868 1.00 0.00 C ATOM 48 O ARG A 3 -1.050 -0.742 -4.317 1.00 0.00 O ATOM 49 CB ARG A 3 -2.424 -1.083 -1.480 1.00 0.00 C ATOM 50 CG ARG A 3 -3.288 -0.055 -0.774 1.00 0.00 C ATOM 51 CD ARG A 3 -4.519 -0.701 -0.183 1.00 0.00 C ATOM 52 NE ARG A 3 -5.202 0.186 0.785 1.00 0.00 N ATOM 53 CZ ARG A 3 -5.509 -0.144 2.056 1.00 0.00 C ATOM 54 NH1 ARG A 3 -5.180 -1.352 2.550 1.00 0.00 N ATOM 55 NH2 ARG A 3 -6.137 0.747 2.827 1.00 0.00 N ATOM 0 H ARG A 3 -1.395 -2.847 -3.164 1.00 0.00 H new ATOM 0 HA ARG A 3 -3.946 -1.365 -2.958 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -2.413 -1.996 -0.884 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -1.400 -0.712 -1.514 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -2.713 0.430 0.015 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -3.583 0.723 -1.478 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.210 -0.964 -0.984 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -4.238 -1.630 0.313 1.00 0.00 H new ATOM 0 HE ARG A 3 -5.461 1.120 0.466 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -4.694 -2.028 1.962 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -5.417 -1.591 3.513 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.379 1.665 2.453 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.375 0.510 3.790 1.00 0.00 H new ATOM 69 N LEU A 4 -2.856 0.578 -4.204 1.00 0.00 N ATOM 70 CA LEU A 4 -2.338 1.574 -5.113 1.00 0.00 C ATOM 71 C LEU A 4 -2.099 2.862 -4.364 1.00 0.00 C ATOM 72 O LEU A 4 -2.972 3.318 -3.608 1.00 0.00 O ATOM 73 CB LEU A 4 -3.338 1.831 -6.246 1.00 0.00 C ATOM 74 CG LEU A 4 -3.668 0.645 -7.159 1.00 0.00 C ATOM 75 CD1 LEU A 4 -4.736 1.032 -8.162 1.00 0.00 C ATOM 76 CD2 LEU A 4 -2.424 0.153 -7.879 1.00 0.00 C ATOM 0 H LEU A 4 -3.792 0.784 -3.855 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.402 1.210 -5.537 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.268 2.188 -5.804 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.949 2.639 -6.866 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.047 -0.166 -6.538 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.959 0.179 -8.803 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.640 1.335 -7.633 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.378 1.861 -8.773 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.684 -0.689 -8.521 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.013 0.959 -8.487 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.682 -0.165 -7.147 1.00 0.00 H new ATOM 88 N GLY A 5 -0.940 3.435 -4.543 1.00 0.00 N ATOM 89 CA GLY A 5 -0.652 4.679 -3.910 1.00 0.00 C ATOM 90 C GLY A 5 0.417 5.433 -4.631 1.00 0.00 C ATOM 91 O GLY A 5 1.223 4.842 -5.334 1.00 0.00 O ATOM 0 H GLY A 5 -0.188 3.058 -5.120 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.558 5.284 -3.867 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.340 4.500 -2.881 1.00 0.00 H new ATOM 95 N ILE A 6 0.425 6.719 -4.457 1.00 0.00 N ATOM 96 CA ILE A 6 1.390 7.593 -5.091 1.00 0.00 C ATOM 97 C ILE A 6 2.516 7.854 -4.132 1.00 0.00 C ATOM 98 O ILE A 6 2.266 8.174 -2.970 1.00 0.00 O ATOM 99 CB ILE A 6 0.739 8.953 -5.480 1.00 0.00 C ATOM 100 CG1 ILE A 6 -0.496 8.731 -6.355 1.00 0.00 C ATOM 101 CG2 ILE A 6 1.741 9.863 -6.193 1.00 0.00 C ATOM 102 CD1 ILE A 6 -1.389 9.947 -6.469 1.00 0.00 C ATOM 0 H ILE A 6 -0.245 7.208 -3.863 1.00 0.00 H new ATOM 0 HA ILE A 6 1.756 7.107 -5.996 1.00 0.00 H new ATOM 0 HB ILE A 6 0.429 9.448 -4.560 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.174 8.433 -7.353 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.075 7.903 -5.946 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.257 10.805 -6.452 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.587 10.059 -5.534 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.094 9.375 -7.101 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.243 9.713 -7.105 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.742 10.234 -5.478 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.826 10.772 -6.907 1.00 0.00 H new ATOM 114 N ILE A 7 3.741 7.690 -4.591 1.00 0.00 N ATOM 115 CA ILE A 7 4.892 7.989 -3.770 1.00 0.00 C ATOM 116 C ILE A 7 4.943 9.482 -3.510 1.00 0.00 C ATOM 117 O ILE A 7 5.294 10.283 -4.391 1.00 0.00 O ATOM 118 CB ILE A 7 6.221 7.521 -4.409 1.00 0.00 C ATOM 119 CG1 ILE A 7 6.164 6.018 -4.714 1.00 0.00 C ATOM 120 CG2 ILE A 7 7.396 7.835 -3.480 1.00 0.00 C ATOM 121 CD1 ILE A 7 6.053 5.140 -3.482 1.00 0.00 C ATOM 0 H ILE A 7 3.962 7.352 -5.527 1.00 0.00 H new ATOM 0 HA ILE A 7 4.781 7.440 -2.835 1.00 0.00 H new ATOM 0 HB ILE A 7 6.367 8.059 -5.346 1.00 0.00 H new ATOM 0 HG12 ILE A 7 5.312 5.822 -5.365 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.059 5.736 -5.268 1.00 0.00 H new ATOM 0 HG21 ILE A 7 8.325 7.500 -3.942 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.444 8.910 -3.305 1.00 0.00 H new ATOM 0 HG23 ILE A 7 7.257 7.319 -2.530 1.00 0.00 H new ATOM 0 HD11 ILE A 7 6.018 4.093 -3.783 1.00 0.00 H new ATOM 0 HD12 ILE A 7 6.918 5.304 -2.839 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.143 5.391 -2.937 1.00 0.00 H new ATOM 133 N TYR A 8 4.557 9.838 -2.337 1.00 0.00 N ATOM 134 CA TYR A 8 4.498 11.200 -1.935 1.00 0.00 C ATOM 135 C TYR A 8 5.865 11.641 -1.466 1.00 0.00 C ATOM 136 O TYR A 8 6.315 12.742 -1.778 1.00 0.00 O ATOM 137 CB TYR A 8 3.475 11.340 -0.812 1.00 0.00 C ATOM 138 CG TYR A 8 2.985 12.742 -0.587 1.00 0.00 C ATOM 139 CD1 TYR A 8 3.483 13.514 0.450 1.00 0.00 C ATOM 140 CD2 TYR A 8 2.003 13.286 -1.400 1.00 0.00 C ATOM 141 CE1 TYR A 8 3.021 14.789 0.668 1.00 0.00 C ATOM 142 CE2 TYR A 8 1.536 14.562 -1.190 1.00 0.00 C ATOM 143 CZ TYR A 8 2.044 15.310 -0.154 1.00 0.00 C ATOM 144 OH TYR A 8 1.575 16.583 0.062 1.00 0.00 O ATOM 0 H TYR A 8 4.267 9.179 -1.615 1.00 0.00 H new ATOM 0 HA TYR A 8 4.196 11.830 -2.772 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.620 10.701 -1.035 1.00 0.00 H new ATOM 0 HB3 TYR A 8 3.917 10.970 0.113 1.00 0.00 H new ATOM 0 HD1 TYR A 8 4.246 13.107 1.097 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.598 12.699 -2.211 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.421 15.380 1.479 1.00 0.00 H new ATOM 0 HE2 TYR A 8 0.774 14.975 -1.835 1.00 0.00 H new ATOM 0 HH TYR A 8 0.891 16.797 -0.606 1.00 0.00 H new ATOM 154 N GLU A 9 6.537 10.751 -0.763 1.00 0.00 N ATOM 155 CA GLU A 9 7.820 11.039 -0.182 1.00 0.00 C ATOM 156 C GLU A 9 8.507 9.719 0.161 1.00 0.00 C ATOM 157 O GLU A 9 7.853 8.664 0.192 1.00 0.00 O ATOM 158 CB GLU A 9 7.623 11.894 1.084 1.00 0.00 C ATOM 159 CG GLU A 9 8.883 12.549 1.603 1.00 0.00 C ATOM 160 CD GLU A 9 8.633 13.415 2.798 1.00 0.00 C ATOM 161 OE1 GLU A 9 8.719 12.918 3.928 1.00 0.00 O ATOM 162 OE2 GLU A 9 8.373 14.621 2.624 1.00 0.00 O ATOM 0 H GLU A 9 6.201 9.805 -0.582 1.00 0.00 H new ATOM 0 HA GLU A 9 8.443 11.595 -0.883 1.00 0.00 H new ATOM 0 HB2 GLU A 9 6.887 12.669 0.872 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.206 11.265 1.870 1.00 0.00 H new ATOM 0 HG2 GLU A 9 9.608 11.778 1.863 1.00 0.00 H new ATOM 0 HG3 GLU A 9 9.328 13.150 0.810 1.00 0.00 H new ATOM 169 N ILE A 10 9.793 9.769 0.391 1.00 0.00 N ATOM 170 CA ILE A 10 10.573 8.602 0.731 1.00 0.00 C ATOM 171 C ILE A 10 11.202 8.803 2.101 1.00 0.00 C ATOM 172 O ILE A 10 11.664 9.897 2.419 1.00 0.00 O ATOM 173 CB ILE A 10 11.703 8.367 -0.323 1.00 0.00 C ATOM 174 CG1 ILE A 10 11.108 8.075 -1.706 1.00 0.00 C ATOM 175 CG2 ILE A 10 12.667 7.256 0.099 1.00 0.00 C ATOM 176 CD1 ILE A 10 10.381 6.749 -1.816 1.00 0.00 C ATOM 0 H ILE A 10 10.337 10.631 0.348 1.00 0.00 H new ATOM 0 HA ILE A 10 9.916 7.732 0.741 1.00 0.00 H new ATOM 0 HB ILE A 10 12.282 9.289 -0.381 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.416 8.876 -1.965 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.910 8.096 -2.444 1.00 0.00 H new ATOM 0 HG21 ILE A 10 13.434 7.130 -0.665 1.00 0.00 H new ATOM 0 HG22 ILE A 10 13.138 7.523 1.045 1.00 0.00 H new ATOM 0 HG23 ILE A 10 12.117 6.323 0.218 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.994 6.629 -2.828 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.072 5.936 -1.592 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.554 6.728 -1.107 1.00 0.00 H new ATOM 188 N GLN A 11 11.189 7.775 2.912 1.00 0.00 N ATOM 189 CA GLN A 11 11.842 7.802 4.187 1.00 0.00 C ATOM 190 C GLN A 11 12.871 6.694 4.207 1.00 0.00 C ATOM 191 O GLN A 11 12.666 5.645 4.824 1.00 0.00 O ATOM 192 CB GLN A 11 10.845 7.621 5.339 1.00 0.00 C ATOM 193 CG GLN A 11 10.657 8.868 6.181 1.00 0.00 C ATOM 194 CD GLN A 11 9.572 9.782 5.665 1.00 0.00 C ATOM 195 OE1 GLN A 11 8.429 9.705 6.099 1.00 0.00 O ATOM 196 NE2 GLN A 11 9.902 10.608 4.715 1.00 0.00 N ATOM 0 H GLN A 11 10.721 6.893 2.701 1.00 0.00 H new ATOM 0 HA GLN A 11 12.317 8.773 4.328 1.00 0.00 H new ATOM 0 HB2 GLN A 11 9.881 7.320 4.930 1.00 0.00 H new ATOM 0 HB3 GLN A 11 11.187 6.808 5.980 1.00 0.00 H new ATOM 0 HG2 GLN A 11 10.419 8.575 7.203 1.00 0.00 H new ATOM 0 HG3 GLN A 11 11.598 9.418 6.218 1.00 0.00 H new ATOM 0 HE21 GLN A 11 10.865 10.642 4.381 1.00 0.00 H new ATOM 0 HE22 GLN A 11 9.198 11.221 4.305 1.00 0.00 H new ATOM 205 N GLY A 12 13.956 6.921 3.486 1.00 0.00 N ATOM 206 CA GLY A 12 15.022 5.949 3.375 1.00 0.00 C ATOM 207 C GLY A 12 14.564 4.658 2.715 1.00 0.00 C ATOM 208 O GLY A 12 14.390 4.594 1.491 1.00 0.00 O ATOM 0 H GLY A 12 14.119 7.782 2.964 1.00 0.00 H new ATOM 0 HA2 GLY A 12 15.842 6.377 2.798 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.413 5.727 4.368 1.00 0.00 H new ATOM 212 N MET A 13 14.324 3.650 3.530 1.00 0.00 N ATOM 213 CA MET A 13 13.904 2.337 3.052 1.00 0.00 C ATOM 214 C MET A 13 12.401 2.184 3.172 1.00 0.00 C ATOM 215 O MET A 13 11.845 1.106 2.953 1.00 0.00 O ATOM 216 CB MET A 13 14.618 1.215 3.817 1.00 0.00 C ATOM 217 CG MET A 13 16.143 1.209 3.685 1.00 0.00 C ATOM 218 SD MET A 13 16.770 0.361 2.198 1.00 0.00 S ATOM 219 CE MET A 13 16.424 1.561 0.898 1.00 0.00 C ATOM 0 H MET A 13 14.413 3.713 4.544 1.00 0.00 H new ATOM 0 HA MET A 13 14.181 2.258 2.001 1.00 0.00 H new ATOM 0 HB2 MET A 13 14.360 1.295 4.873 1.00 0.00 H new ATOM 0 HB3 MET A 13 14.235 0.257 3.467 1.00 0.00 H new ATOM 0 HG2 MET A 13 16.498 2.239 3.677 1.00 0.00 H new ATOM 0 HG3 MET A 13 16.569 0.731 4.567 1.00 0.00 H new ATOM 0 HE1 MET A 13 17.224 1.537 0.158 1.00 0.00 H new ATOM 0 HE2 MET A 13 15.478 1.313 0.417 1.00 0.00 H new ATOM 0 HE3 MET A 13 16.360 2.559 1.332 1.00 0.00 H new ATOM 229 N LYS A 14 11.747 3.260 3.518 1.00 0.00 N ATOM 230 CA LYS A 14 10.313 3.288 3.615 1.00 0.00 C ATOM 231 C LYS A 14 9.793 4.331 2.649 1.00 0.00 C ATOM 232 O LYS A 14 10.528 5.236 2.257 1.00 0.00 O ATOM 233 CB LYS A 14 9.878 3.624 5.042 1.00 0.00 C ATOM 234 CG LYS A 14 10.628 2.840 6.100 1.00 0.00 C ATOM 235 CD LYS A 14 9.996 2.973 7.462 1.00 0.00 C ATOM 236 CE LYS A 14 10.803 2.204 8.481 1.00 0.00 C ATOM 237 NZ LYS A 14 10.186 2.218 9.812 1.00 0.00 N ATOM 0 H LYS A 14 12.197 4.147 3.742 1.00 0.00 H new ATOM 0 HA LYS A 14 9.906 2.308 3.364 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.025 4.690 5.217 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.811 3.429 5.144 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.659 1.788 5.817 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.660 3.188 6.145 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.942 4.024 7.746 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.973 2.597 7.436 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.916 1.173 8.147 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.804 2.630 8.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.778 1.677 10.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.102 3.200 10.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.241 1.787 9.761 1.00 0.00 H new ATOM 251 N ALA A 15 8.577 4.200 2.238 1.00 0.00 N ATOM 252 CA ALA A 15 7.987 5.142 1.328 1.00 0.00 C ATOM 253 C ALA A 15 6.637 5.579 1.832 1.00 0.00 C ATOM 254 O ALA A 15 5.917 4.791 2.445 1.00 0.00 O ATOM 255 CB ALA A 15 7.865 4.541 -0.062 1.00 0.00 C ATOM 0 H ALA A 15 7.958 3.439 2.519 1.00 0.00 H new ATOM 0 HA ALA A 15 8.636 6.015 1.267 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.416 5.271 -0.736 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.855 4.269 -0.429 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.237 3.651 -0.020 1.00 0.00 H new ATOM 261 N VAL A 16 6.316 6.822 1.593 1.00 0.00 N ATOM 262 CA VAL A 16 5.034 7.378 1.963 1.00 0.00 C ATOM 263 C VAL A 16 4.152 7.351 0.742 1.00 0.00 C ATOM 264 O VAL A 16 4.438 8.032 -0.255 1.00 0.00 O ATOM 265 CB VAL A 16 5.142 8.856 2.458 1.00 0.00 C ATOM 266 CG1 VAL A 16 3.773 9.406 2.843 1.00 0.00 C ATOM 267 CG2 VAL A 16 6.093 8.974 3.630 1.00 0.00 C ATOM 0 H VAL A 16 6.939 7.486 1.133 1.00 0.00 H new ATOM 0 HA VAL A 16 4.629 6.784 2.782 1.00 0.00 H new ATOM 0 HB VAL A 16 5.537 9.447 1.631 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.877 10.436 3.184 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.112 9.376 1.977 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.350 8.800 3.644 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.147 10.014 3.952 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.733 8.358 4.454 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.085 8.635 3.330 1.00 0.00 H new ATOM 277 N VAL A 17 3.123 6.567 0.787 1.00 0.00 N ATOM 278 CA VAL A 17 2.220 6.471 -0.320 1.00 0.00 C ATOM 279 C VAL A 17 0.911 7.135 -0.018 1.00 0.00 C ATOM 280 O VAL A 17 0.333 6.941 1.047 1.00 0.00 O ATOM 281 CB VAL A 17 1.951 5.016 -0.785 1.00 0.00 C ATOM 282 CG1 VAL A 17 3.142 4.453 -1.513 1.00 0.00 C ATOM 283 CG2 VAL A 17 1.541 4.113 0.377 1.00 0.00 C ATOM 0 H VAL A 17 2.884 5.978 1.585 1.00 0.00 H new ATOM 0 HA VAL A 17 2.724 6.989 -1.136 1.00 0.00 H new ATOM 0 HB VAL A 17 1.112 5.049 -1.480 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.927 3.432 -1.828 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.356 5.065 -2.389 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.007 4.453 -0.850 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.362 3.103 0.008 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.338 4.092 1.120 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.630 4.499 0.834 1.00 0.00 H new ATOM 293 N LEU A 18 0.485 7.945 -0.925 1.00 0.00 N ATOM 294 CA LEU A 18 -0.808 8.528 -0.874 1.00 0.00 C ATOM 295 C LEU A 18 -1.707 7.618 -1.676 1.00 0.00 C ATOM 296 O LEU A 18 -1.659 7.607 -2.918 1.00 0.00 O ATOM 297 CB LEU A 18 -0.765 9.934 -1.469 1.00 0.00 C ATOM 298 CG LEU A 18 -2.105 10.649 -1.653 1.00 0.00 C ATOM 299 CD1 LEU A 18 -2.769 10.906 -0.317 1.00 0.00 C ATOM 300 CD2 LEU A 18 -1.901 11.948 -2.399 1.00 0.00 C ATOM 0 H LEU A 18 1.036 8.225 -1.736 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.175 8.627 0.148 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.135 10.553 -0.831 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.275 9.876 -2.441 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.762 10.004 -2.237 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.720 11.415 -0.475 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.945 9.957 0.190 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.121 11.531 0.297 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.860 12.450 -2.525 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.227 12.591 -1.833 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.468 11.741 -3.378 1.00 0.00 H new ATOM 312 N THR A 19 -2.473 6.823 -0.989 1.00 0.00 N ATOM 313 CA THR A 19 -3.291 5.831 -1.628 1.00 0.00 C ATOM 314 C THR A 19 -4.440 6.469 -2.392 1.00 0.00 C ATOM 315 O THR A 19 -4.702 7.685 -2.270 1.00 0.00 O ATOM 316 CB THR A 19 -3.842 4.801 -0.605 1.00 0.00 C ATOM 317 OG1 THR A 19 -4.642 5.458 0.395 1.00 0.00 O ATOM 318 CG2 THR A 19 -2.705 4.053 0.074 1.00 0.00 C ATOM 0 H THR A 19 -2.550 6.842 0.028 1.00 0.00 H new ATOM 0 HA THR A 19 -2.653 5.304 -2.337 1.00 0.00 H new ATOM 0 HB THR A 19 -4.461 4.090 -1.151 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.098 4.785 0.943 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.115 3.337 0.786 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.119 3.523 -0.677 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.066 4.762 0.600 1.00 0.00 H new ATOM 326 N SER A 20 -5.127 5.669 -3.162 1.00 0.00 N ATOM 327 CA SER A 20 -6.294 6.095 -3.901 1.00 0.00 C ATOM 328 C SER A 20 -7.431 6.516 -2.943 1.00 0.00 C ATOM 329 O SER A 20 -8.379 7.201 -3.331 1.00 0.00 O ATOM 330 CB SER A 20 -6.705 4.950 -4.799 1.00 0.00 C ATOM 331 OG SER A 20 -6.581 3.723 -4.082 1.00 0.00 O ATOM 0 H SER A 20 -4.891 4.686 -3.298 1.00 0.00 H new ATOM 0 HA SER A 20 -6.068 6.973 -4.506 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.733 5.086 -5.135 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.079 4.929 -5.691 1.00 0.00 H new ATOM 0 HG SER A 20 -6.848 2.978 -4.660 1.00 0.00 H new ATOM 337 N GLU A 21 -7.280 6.137 -1.685 1.00 0.00 N ATOM 338 CA GLU A 21 -8.212 6.478 -0.631 1.00 0.00 C ATOM 339 C GLU A 21 -7.904 7.874 -0.081 1.00 0.00 C ATOM 340 O GLU A 21 -8.706 8.449 0.660 1.00 0.00 O ATOM 341 CB GLU A 21 -8.090 5.466 0.499 1.00 0.00 C ATOM 342 CG GLU A 21 -8.147 4.027 0.047 1.00 0.00 C ATOM 343 CD GLU A 21 -7.591 3.098 1.079 1.00 0.00 C ATOM 344 OE1 GLU A 21 -6.377 2.822 1.044 1.00 0.00 O ATOM 345 OE2 GLU A 21 -8.353 2.623 1.952 1.00 0.00 O ATOM 0 H GLU A 21 -6.492 5.574 -1.365 1.00 0.00 H new ATOM 0 HA GLU A 21 -9.223 6.466 -1.039 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.149 5.634 1.023 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.890 5.642 1.218 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.180 3.754 -0.169 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.587 3.915 -0.882 1.00 0.00 H new ATOM 352 N GLY A 22 -6.737 8.410 -0.431 1.00 0.00 N ATOM 353 CA GLY A 22 -6.344 9.714 0.054 1.00 0.00 C ATOM 354 C GLY A 22 -5.678 9.628 1.409 1.00 0.00 C ATOM 355 O GLY A 22 -5.700 10.586 2.194 1.00 0.00 O ATOM 0 H GLY A 22 -6.058 7.959 -1.044 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.661 10.177 -0.659 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.221 10.358 0.120 1.00 0.00 H new ATOM 359 N GLU A 23 -5.098 8.484 1.690 1.00 0.00 N ATOM 360 CA GLU A 23 -4.435 8.256 2.947 1.00 0.00 C ATOM 361 C GLU A 23 -2.949 8.149 2.715 1.00 0.00 C ATOM 362 O GLU A 23 -2.522 7.698 1.651 1.00 0.00 O ATOM 363 CB GLU A 23 -4.941 6.964 3.588 1.00 0.00 C ATOM 364 CG GLU A 23 -6.444 6.903 3.800 1.00 0.00 C ATOM 365 CD GLU A 23 -6.978 8.007 4.686 1.00 0.00 C ATOM 366 OE1 GLU A 23 -8.155 8.375 4.535 1.00 0.00 O ATOM 367 OE2 GLU A 23 -6.247 8.513 5.565 1.00 0.00 O ATOM 0 H GLU A 23 -5.074 7.688 1.053 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.648 9.090 3.616 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.642 6.123 2.962 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.447 6.835 4.551 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.941 6.954 2.831 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.701 5.939 4.240 1.00 0.00 H new ATOM 374 N PHE A 24 -2.169 8.567 3.679 1.00 0.00 N ATOM 375 CA PHE A 24 -0.732 8.461 3.579 1.00 0.00 C ATOM 376 C PHE A 24 -0.275 7.285 4.413 1.00 0.00 C ATOM 377 O PHE A 24 -0.377 7.303 5.650 1.00 0.00 O ATOM 378 CB PHE A 24 -0.027 9.744 4.051 1.00 0.00 C ATOM 379 CG PHE A 24 -0.363 10.976 3.256 1.00 0.00 C ATOM 380 CD1 PHE A 24 0.510 11.451 2.296 1.00 0.00 C ATOM 381 CD2 PHE A 24 -1.553 11.659 3.466 1.00 0.00 C ATOM 382 CE1 PHE A 24 0.207 12.576 1.568 1.00 0.00 C ATOM 383 CE2 PHE A 24 -1.858 12.787 2.737 1.00 0.00 C ATOM 384 CZ PHE A 24 -0.975 13.245 1.785 1.00 0.00 C ATOM 0 H PHE A 24 -2.505 8.986 4.546 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.467 8.314 2.532 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -0.285 9.921 5.095 1.00 0.00 H new ATOM 0 HB3 PHE A 24 1.051 9.585 4.011 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.440 10.932 2.116 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.249 11.301 4.211 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.900 12.937 0.822 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.786 13.310 2.911 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.210 14.128 1.210 1.00 0.00 H new ATOM 394 N LEU A 25 0.213 6.288 3.757 1.00 0.00 N ATOM 395 CA LEU A 25 0.650 5.067 4.403 1.00 0.00 C ATOM 396 C LEU A 25 2.142 4.928 4.279 1.00 0.00 C ATOM 397 O LEU A 25 2.747 5.465 3.343 1.00 0.00 O ATOM 398 CB LEU A 25 -0.018 3.834 3.771 1.00 0.00 C ATOM 399 CG LEU A 25 -1.410 3.427 4.280 1.00 0.00 C ATOM 400 CD1 LEU A 25 -2.468 4.451 3.913 1.00 0.00 C ATOM 401 CD2 LEU A 25 -1.779 2.074 3.715 1.00 0.00 C ATOM 0 H LEU A 25 0.327 6.284 2.743 1.00 0.00 H new ATOM 0 HA LEU A 25 0.363 5.124 5.453 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.093 4.008 2.698 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.650 2.984 3.910 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.369 3.376 5.368 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.437 4.125 4.291 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.211 5.414 4.355 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.517 4.551 2.829 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.766 1.786 4.076 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.792 2.126 2.626 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.045 1.334 4.035 1.00 0.00 H new ATOM 413 N ILE A 26 2.726 4.208 5.196 1.00 0.00 N ATOM 414 CA ILE A 26 4.139 3.951 5.184 1.00 0.00 C ATOM 415 C ILE A 26 4.348 2.533 4.691 1.00 0.00 C ATOM 416 O ILE A 26 3.847 1.574 5.291 1.00 0.00 O ATOM 417 CB ILE A 26 4.768 4.106 6.603 1.00 0.00 C ATOM 418 CG1 ILE A 26 4.470 5.501 7.194 1.00 0.00 C ATOM 419 CG2 ILE A 26 6.275 3.853 6.566 1.00 0.00 C ATOM 420 CD1 ILE A 26 5.055 6.664 6.409 1.00 0.00 C ATOM 0 H ILE A 26 2.231 3.780 5.978 1.00 0.00 H new ATOM 0 HA ILE A 26 4.627 4.675 4.531 1.00 0.00 H new ATOM 0 HB ILE A 26 4.311 3.357 7.250 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.390 5.630 7.257 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.855 5.538 8.213 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.688 3.968 7.568 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.465 2.841 6.209 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.748 4.570 5.895 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.794 7.602 6.899 1.00 0.00 H new ATOM 0 HD12 ILE A 26 6.140 6.566 6.367 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.651 6.659 5.397 1.00 0.00 H new ATOM 432 N ILE A 27 5.027 2.390 3.598 1.00 0.00 N ATOM 433 CA ILE A 27 5.270 1.083 3.036 1.00 0.00 C ATOM 434 C ILE A 27 6.752 0.832 2.896 1.00 0.00 C ATOM 435 O ILE A 27 7.563 1.752 3.041 1.00 0.00 O ATOM 436 CB ILE A 27 4.613 0.899 1.640 1.00 0.00 C ATOM 437 CG1 ILE A 27 5.229 1.859 0.616 1.00 0.00 C ATOM 438 CG2 ILE A 27 3.110 1.094 1.717 1.00 0.00 C ATOM 439 CD1 ILE A 27 4.977 1.463 -0.818 1.00 0.00 C ATOM 0 H ILE A 27 5.429 3.163 3.067 1.00 0.00 H new ATOM 0 HA ILE A 27 4.821 0.370 3.727 1.00 0.00 H new ATOM 0 HB ILE A 27 4.807 -0.122 1.311 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.829 2.859 0.783 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.305 1.914 0.784 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.675 0.960 0.727 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.683 0.363 2.403 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.892 2.100 2.076 1.00 0.00 H new ATOM 0 HD11 ILE A 27 5.443 2.190 -1.483 1.00 0.00 H new ATOM 0 HD12 ILE A 27 5.402 0.477 -1.003 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.903 1.436 -1.005 1.00 0.00 H new ATOM 451 N ARG A 28 7.091 -0.410 2.664 1.00 0.00 N ATOM 452 CA ARG A 28 8.446 -0.818 2.360 1.00 0.00 C ATOM 453 C ARG A 28 8.830 -0.214 1.033 1.00 0.00 C ATOM 454 O ARG A 28 8.105 -0.369 0.040 1.00 0.00 O ATOM 455 CB ARG A 28 8.552 -2.350 2.252 1.00 0.00 C ATOM 456 CG ARG A 28 8.060 -3.110 3.467 1.00 0.00 C ATOM 457 CD ARG A 28 8.231 -4.601 3.290 1.00 0.00 C ATOM 458 NE ARG A 28 7.678 -5.364 4.419 1.00 0.00 N ATOM 459 CZ ARG A 28 7.643 -6.700 4.503 1.00 0.00 C ATOM 460 NH1 ARG A 28 8.110 -7.443 3.505 1.00 0.00 N ATOM 461 NH2 ARG A 28 7.131 -7.286 5.584 1.00 0.00 N ATOM 0 H ARG A 28 6.425 -1.182 2.680 1.00 0.00 H new ATOM 0 HA ARG A 28 9.107 -0.481 3.159 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.984 -2.679 1.381 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.594 -2.616 2.072 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.608 -2.782 4.350 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.009 -2.881 3.641 1.00 0.00 H new ATOM 0 HD2 ARG A 28 7.741 -4.914 2.368 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.291 -4.833 3.182 1.00 0.00 H new ATOM 0 HE ARG A 28 7.291 -4.834 5.200 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.496 -6.996 2.673 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.083 -8.461 3.571 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.766 -6.717 6.348 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.104 -8.304 5.648 1.00 0.00 H new ATOM 475 N ARG A 29 9.916 0.486 0.998 1.00 0.00 N ATOM 476 CA ARG A 29 10.328 1.074 -0.226 1.00 0.00 C ATOM 477 C ARG A 29 11.120 0.078 -1.022 1.00 0.00 C ATOM 478 O ARG A 29 12.109 -0.477 -0.545 1.00 0.00 O ATOM 479 CB ARG A 29 11.153 2.342 -0.030 1.00 0.00 C ATOM 480 CG ARG A 29 11.395 3.069 -1.332 1.00 0.00 C ATOM 481 CD ARG A 29 12.763 3.702 -1.415 1.00 0.00 C ATOM 482 NE ARG A 29 12.958 4.315 -2.737 1.00 0.00 N ATOM 483 CZ ARG A 29 13.857 5.258 -3.039 1.00 0.00 C ATOM 484 NH1 ARG A 29 14.738 5.670 -2.128 1.00 0.00 N ATOM 485 NH2 ARG A 29 13.864 5.783 -4.262 1.00 0.00 N ATOM 0 H ARG A 29 10.526 0.662 1.796 1.00 0.00 H new ATOM 0 HA ARG A 29 9.423 1.361 -0.762 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.638 3.005 0.665 1.00 0.00 H new ATOM 0 HB3 ARG A 29 12.110 2.085 0.425 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.275 2.369 -2.159 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.636 3.842 -1.456 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.870 4.457 -0.636 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.532 2.950 -1.238 1.00 0.00 H new ATOM 0 HE ARG A 29 12.353 3.992 -3.492 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.730 5.266 -1.192 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.420 6.390 -2.367 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.188 5.465 -4.957 1.00 0.00 H new ATOM 0 HH22 ARG A 29 14.545 6.503 -4.504 1.00 0.00 H new ATOM 499 N ARG A 30 10.667 -0.181 -2.202 1.00 0.00 N ATOM 500 CA ARG A 30 11.398 -1.005 -3.101 1.00 0.00 C ATOM 501 C ARG A 30 12.217 -0.062 -3.961 1.00 0.00 C ATOM 502 O ARG A 30 11.928 1.149 -4.007 1.00 0.00 O ATOM 503 CB ARG A 30 10.450 -1.843 -3.969 1.00 0.00 C ATOM 504 CG ARG A 30 9.350 -2.568 -3.198 1.00 0.00 C ATOM 505 CD ARG A 30 8.441 -3.309 -4.154 1.00 0.00 C ATOM 506 NE ARG A 30 7.324 -3.993 -3.484 1.00 0.00 N ATOM 507 CZ ARG A 30 6.607 -4.981 -4.039 1.00 0.00 C ATOM 508 NH1 ARG A 30 6.907 -5.418 -5.253 1.00 0.00 N ATOM 509 NH2 ARG A 30 5.603 -5.522 -3.374 1.00 0.00 N ATOM 0 H ARG A 30 9.783 0.171 -2.569 1.00 0.00 H new ATOM 0 HA ARG A 30 12.034 -1.709 -2.563 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.986 -1.191 -4.710 1.00 0.00 H new ATOM 0 HB3 ARG A 30 11.037 -2.580 -4.516 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.793 -3.268 -2.490 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.771 -1.851 -2.616 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.041 -2.605 -4.884 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.028 -4.042 -4.707 1.00 0.00 H new ATOM 0 HE ARG A 30 7.080 -3.697 -2.539 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.684 -5.003 -5.767 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.361 -6.170 -5.674 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.373 -5.188 -2.438 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.058 -6.273 -3.796 1.00 0.00 H new ATOM 523 N LYS A 31 13.197 -0.569 -4.657 1.00 0.00 N ATOM 524 CA LYS A 31 14.060 0.273 -5.483 1.00 0.00 C ATOM 525 C LYS A 31 13.330 0.784 -6.733 1.00 0.00 C ATOM 526 O LYS A 31 13.832 1.642 -7.459 1.00 0.00 O ATOM 527 CB LYS A 31 15.345 -0.460 -5.859 1.00 0.00 C ATOM 528 CG LYS A 31 16.211 -0.829 -4.658 1.00 0.00 C ATOM 529 CD LYS A 31 17.576 -1.350 -5.083 1.00 0.00 C ATOM 530 CE LYS A 31 17.489 -2.707 -5.765 1.00 0.00 C ATOM 531 NZ LYS A 31 18.795 -3.142 -6.292 1.00 0.00 N ATOM 0 H LYS A 31 13.429 -1.562 -4.678 1.00 0.00 H new ATOM 0 HA LYS A 31 14.330 1.144 -4.886 1.00 0.00 H new ATOM 0 HB2 LYS A 31 15.089 -1.368 -6.405 1.00 0.00 H new ATOM 0 HB3 LYS A 31 15.926 0.166 -6.537 1.00 0.00 H new ATOM 0 HG2 LYS A 31 16.339 0.045 -4.020 1.00 0.00 H new ATOM 0 HG3 LYS A 31 15.702 -1.587 -4.062 1.00 0.00 H new ATOM 0 HD2 LYS A 31 18.041 -0.634 -5.761 1.00 0.00 H new ATOM 0 HD3 LYS A 31 18.222 -1.426 -4.208 1.00 0.00 H new ATOM 0 HE2 LYS A 31 17.119 -3.447 -5.055 1.00 0.00 H new ATOM 0 HE3 LYS A 31 16.767 -2.658 -6.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 18.693 -4.071 -6.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 19.137 -2.449 -6.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 19.478 -3.214 -5.511 1.00 0.00 H new ATOM 545 N ASP A 32 12.139 0.260 -6.953 1.00 0.00 N ATOM 546 CA ASP A 32 11.293 0.652 -8.075 1.00 0.00 C ATOM 547 C ASP A 32 10.580 1.960 -7.769 1.00 0.00 C ATOM 548 O ASP A 32 10.114 2.653 -8.675 1.00 0.00 O ATOM 549 CB ASP A 32 10.234 -0.421 -8.359 1.00 0.00 C ATOM 550 CG ASP A 32 10.810 -1.765 -8.705 1.00 0.00 C ATOM 551 OD1 ASP A 32 11.344 -1.939 -9.826 1.00 0.00 O ATOM 552 OD2 ASP A 32 10.754 -2.685 -7.855 1.00 0.00 O ATOM 0 H ASP A 32 11.724 -0.456 -6.356 1.00 0.00 H new ATOM 0 HA ASP A 32 11.936 0.772 -8.947 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.592 -0.525 -7.484 1.00 0.00 H new ATOM 0 HB3 ASP A 32 9.601 -0.085 -9.180 1.00 0.00 H new ATOM 557 N MET A 33 10.519 2.294 -6.490 1.00 0.00 N ATOM 558 CA MET A 33 9.795 3.462 -6.007 1.00 0.00 C ATOM 559 C MET A 33 10.470 4.767 -6.381 1.00 0.00 C ATOM 560 O MET A 33 11.562 5.089 -5.883 1.00 0.00 O ATOM 561 CB MET A 33 9.606 3.406 -4.485 1.00 0.00 C ATOM 562 CG MET A 33 8.387 2.629 -4.016 1.00 0.00 C ATOM 563 SD MET A 33 8.464 0.878 -4.405 1.00 0.00 S ATOM 564 CE MET A 33 6.875 0.324 -3.792 1.00 0.00 C ATOM 0 H MET A 33 10.974 1.759 -5.751 1.00 0.00 H new ATOM 0 HA MET A 33 8.822 3.435 -6.498 1.00 0.00 H new ATOM 0 HB2 MET A 33 10.495 2.960 -4.040 1.00 0.00 H new ATOM 0 HB3 MET A 33 9.536 4.425 -4.105 1.00 0.00 H new ATOM 0 HG2 MET A 33 8.281 2.750 -2.938 1.00 0.00 H new ATOM 0 HG3 MET A 33 7.495 3.056 -4.474 1.00 0.00 H new ATOM 0 HE1 MET A 33 7.025 -0.334 -2.936 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.282 1.186 -3.487 1.00 0.00 H new ATOM 0 HE3 MET A 33 6.350 -0.218 -4.579 1.00 0.00 H new ATOM 574 N LYS A 34 9.812 5.497 -7.243 1.00 0.00 N ATOM 575 CA LYS A 34 10.218 6.801 -7.662 1.00 0.00 C ATOM 576 C LYS A 34 9.180 7.779 -7.149 1.00 0.00 C ATOM 577 O LYS A 34 7.980 7.484 -7.198 1.00 0.00 O ATOM 578 CB LYS A 34 10.246 6.855 -9.179 1.00 0.00 C ATOM 579 CG LYS A 34 11.300 5.972 -9.826 1.00 0.00 C ATOM 580 CD LYS A 34 11.090 5.849 -11.335 1.00 0.00 C ATOM 581 CE LYS A 34 11.131 7.200 -12.054 1.00 0.00 C ATOM 582 NZ LYS A 34 12.447 7.861 -11.937 1.00 0.00 N ATOM 0 H LYS A 34 8.948 5.183 -7.685 1.00 0.00 H new ATOM 0 HA LYS A 34 11.209 7.043 -7.279 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.266 6.565 -9.558 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.415 7.886 -9.489 1.00 0.00 H new ATOM 0 HG2 LYS A 34 12.290 6.384 -9.629 1.00 0.00 H new ATOM 0 HG3 LYS A 34 11.272 4.981 -9.373 1.00 0.00 H new ATOM 0 HD2 LYS A 34 11.858 5.198 -11.752 1.00 0.00 H new ATOM 0 HD3 LYS A 34 10.129 5.371 -11.525 1.00 0.00 H new ATOM 0 HE2 LYS A 34 10.893 7.055 -13.108 1.00 0.00 H new ATOM 0 HE3 LYS A 34 10.362 7.852 -11.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 12.440 8.747 -12.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 12.642 8.071 -10.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 13.186 7.231 -12.309 1.00 0.00 H new ATOM 596 N VAL A 35 9.620 8.909 -6.653 1.00 0.00 N ATOM 597 CA VAL A 35 8.717 9.906 -6.082 1.00 0.00 C ATOM 598 C VAL A 35 7.775 10.485 -7.146 1.00 0.00 C ATOM 599 O VAL A 35 8.213 10.910 -8.226 1.00 0.00 O ATOM 600 CB VAL A 35 9.491 11.061 -5.372 1.00 0.00 C ATOM 601 CG1 VAL A 35 8.533 12.009 -4.654 1.00 0.00 C ATOM 602 CG2 VAL A 35 10.493 10.501 -4.381 1.00 0.00 C ATOM 0 H VAL A 35 10.605 9.173 -6.628 1.00 0.00 H new ATOM 0 HA VAL A 35 8.121 9.387 -5.331 1.00 0.00 H new ATOM 0 HB VAL A 35 10.022 11.622 -6.141 1.00 0.00 H new ATOM 0 HG11 VAL A 35 9.102 12.803 -4.169 1.00 0.00 H new ATOM 0 HG12 VAL A 35 7.844 12.446 -5.377 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.969 11.456 -3.903 1.00 0.00 H new ATOM 0 HG21 VAL A 35 11.023 11.321 -3.896 1.00 0.00 H new ATOM 0 HG22 VAL A 35 9.970 9.912 -3.628 1.00 0.00 H new ATOM 0 HG23 VAL A 35 11.208 9.867 -4.905 1.00 0.00 H new ATOM 612 N GLY A 36 6.492 10.454 -6.850 1.00 0.00 N ATOM 613 CA GLY A 36 5.506 11.033 -7.717 1.00 0.00 C ATOM 614 C GLY A 36 4.702 10.024 -8.503 1.00 0.00 C ATOM 615 O GLY A 36 3.641 10.360 -9.035 1.00 0.00 O ATOM 0 H GLY A 36 6.112 10.028 -6.005 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.824 11.638 -7.120 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.003 11.707 -8.414 1.00 0.00 H new ATOM 619 N GLN A 37 5.178 8.810 -8.604 1.00 0.00 N ATOM 620 CA GLN A 37 4.453 7.817 -9.378 1.00 0.00 C ATOM 621 C GLN A 37 3.520 6.992 -8.508 1.00 0.00 C ATOM 622 O GLN A 37 3.781 6.790 -7.306 1.00 0.00 O ATOM 623 CB GLN A 37 5.397 6.929 -10.212 1.00 0.00 C ATOM 624 CG GLN A 37 6.184 5.881 -9.429 1.00 0.00 C ATOM 625 CD GLN A 37 7.232 5.190 -10.282 1.00 0.00 C ATOM 626 OE1 GLN A 37 7.790 5.783 -11.198 1.00 0.00 O ATOM 627 NE2 GLN A 37 7.507 3.943 -10.002 1.00 0.00 N ATOM 0 H GLN A 37 6.043 8.483 -8.174 1.00 0.00 H new ATOM 0 HA GLN A 37 3.829 8.363 -10.086 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.807 6.419 -10.974 1.00 0.00 H new ATOM 0 HB3 GLN A 37 6.105 7.573 -10.734 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.669 6.356 -8.576 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.495 5.136 -9.030 1.00 0.00 H new ATOM 0 HE21 GLN A 37 7.027 3.475 -9.234 1.00 0.00 H new ATOM 0 HE22 GLN A 37 8.202 3.438 -10.552 1.00 0.00 H new ATOM 636 N GLN A 38 2.416 6.573 -9.097 1.00 0.00 N ATOM 637 CA GLN A 38 1.488 5.686 -8.448 1.00 0.00 C ATOM 638 C GLN A 38 2.003 4.276 -8.620 1.00 0.00 C ATOM 639 O GLN A 38 2.206 3.802 -9.746 1.00 0.00 O ATOM 640 CB GLN A 38 0.082 5.840 -9.039 1.00 0.00 C ATOM 641 CG GLN A 38 -1.012 5.094 -8.283 1.00 0.00 C ATOM 642 CD GLN A 38 -2.398 5.415 -8.810 1.00 0.00 C ATOM 643 OE1 GLN A 38 -2.579 5.737 -9.987 1.00 0.00 O ATOM 644 NE2 GLN A 38 -3.383 5.366 -7.952 1.00 0.00 N ATOM 0 H GLN A 38 2.143 6.843 -10.042 1.00 0.00 H new ATOM 0 HA GLN A 38 1.411 5.927 -7.388 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.172 6.900 -9.066 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.096 5.489 -10.071 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.836 4.021 -8.359 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -0.959 5.351 -7.225 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -3.204 5.096 -6.985 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.331 5.597 -8.250 1.00 0.00 H new ATOM 653 N VAL A 39 2.253 3.633 -7.529 1.00 0.00 N ATOM 654 CA VAL A 39 2.838 2.327 -7.533 1.00 0.00 C ATOM 655 C VAL A 39 1.841 1.298 -7.063 1.00 0.00 C ATOM 656 O VAL A 39 0.883 1.619 -6.336 1.00 0.00 O ATOM 657 CB VAL A 39 4.118 2.255 -6.643 1.00 0.00 C ATOM 658 CG1 VAL A 39 5.249 3.057 -7.261 1.00 0.00 C ATOM 659 CG2 VAL A 39 3.835 2.762 -5.236 1.00 0.00 C ATOM 0 H VAL A 39 2.056 4.000 -6.598 1.00 0.00 H new ATOM 0 HA VAL A 39 3.128 2.113 -8.562 1.00 0.00 H new ATOM 0 HB VAL A 39 4.419 1.209 -6.582 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.131 2.993 -6.624 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.483 2.655 -8.247 1.00 0.00 H new ATOM 0 HG13 VAL A 39 4.946 4.100 -7.357 1.00 0.00 H new ATOM 0 HG21 VAL A 39 4.744 2.701 -4.637 1.00 0.00 H new ATOM 0 HG22 VAL A 39 3.501 3.798 -5.283 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.057 2.150 -4.778 1.00 0.00 H new ATOM 669 N SER A 40 2.035 0.088 -7.502 1.00 0.00 N ATOM 670 CA SER A 40 1.236 -1.005 -7.074 1.00 0.00 C ATOM 671 C SER A 40 2.081 -1.843 -6.137 1.00 0.00 C ATOM 672 O SER A 40 3.106 -2.392 -6.542 1.00 0.00 O ATOM 673 CB SER A 40 0.811 -1.821 -8.290 1.00 0.00 C ATOM 674 OG SER A 40 0.527 -0.954 -9.386 1.00 0.00 O ATOM 0 H SER A 40 2.761 -0.162 -8.173 1.00 0.00 H new ATOM 0 HA SER A 40 0.337 -0.665 -6.561 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.602 -2.519 -8.564 1.00 0.00 H new ATOM 0 HB3 SER A 40 -0.070 -2.416 -8.049 1.00 0.00 H new ATOM 0 HG SER A 40 0.257 -1.487 -10.163 1.00 0.00 H new ATOM 680 N PHE A 41 1.686 -1.911 -4.912 1.00 0.00 N ATOM 681 CA PHE A 41 2.416 -2.642 -3.917 1.00 0.00 C ATOM 682 C PHE A 41 1.465 -3.538 -3.243 1.00 0.00 C ATOM 683 O PHE A 41 0.250 -3.436 -3.474 1.00 0.00 O ATOM 684 CB PHE A 41 3.074 -1.696 -2.891 1.00 0.00 C ATOM 685 CG PHE A 41 2.142 -0.647 -2.325 1.00 0.00 C ATOM 686 CD1 PHE A 41 1.910 0.533 -3.005 1.00 0.00 C ATOM 687 CD2 PHE A 41 1.498 -0.848 -1.117 1.00 0.00 C ATOM 688 CE1 PHE A 41 1.059 1.487 -2.502 1.00 0.00 C ATOM 689 CE2 PHE A 41 0.646 0.104 -0.608 1.00 0.00 C ATOM 690 CZ PHE A 41 0.425 1.272 -1.302 1.00 0.00 C ATOM 0 H PHE A 41 0.841 -1.459 -4.563 1.00 0.00 H new ATOM 0 HA PHE A 41 3.219 -3.207 -4.390 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.474 -2.291 -2.070 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.919 -1.197 -3.364 1.00 0.00 H new ATOM 0 HD1 PHE A 41 2.406 0.708 -3.948 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.666 -1.763 -0.568 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.889 2.403 -3.048 1.00 0.00 H new ATOM 0 HE2 PHE A 41 0.150 -0.065 0.336 1.00 0.00 H new ATOM 0 HZ PHE A 41 -0.246 2.019 -0.904 1.00 0.00 H new ATOM 700 N GLU A 42 1.947 -4.396 -2.436 1.00 0.00 N ATOM 701 CA GLU A 42 1.074 -5.265 -1.759 1.00 0.00 C ATOM 702 C GLU A 42 0.862 -4.778 -0.351 1.00 0.00 C ATOM 703 O GLU A 42 1.586 -3.924 0.139 1.00 0.00 O ATOM 704 CB GLU A 42 1.545 -6.716 -1.773 1.00 0.00 C ATOM 705 CG GLU A 42 1.483 -7.410 -3.137 1.00 0.00 C ATOM 706 CD GLU A 42 2.650 -7.118 -4.069 1.00 0.00 C ATOM 707 OE1 GLU A 42 3.800 -7.439 -3.724 1.00 0.00 O ATOM 708 OE2 GLU A 42 2.426 -6.609 -5.189 1.00 0.00 O ATOM 0 H GLU A 42 2.938 -4.516 -2.228 1.00 0.00 H new ATOM 0 HA GLU A 42 0.125 -5.254 -2.294 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.573 -6.751 -1.412 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.940 -7.284 -1.067 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.428 -8.487 -2.976 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.559 -7.115 -3.635 1.00 0.00 H new ATOM 715 N ASN A 43 -0.127 -5.324 0.296 1.00 0.00 N ATOM 716 CA ASN A 43 -0.461 -4.965 1.675 1.00 0.00 C ATOM 717 C ASN A 43 0.580 -5.510 2.624 1.00 0.00 C ATOM 718 O ASN A 43 0.679 -5.103 3.776 1.00 0.00 O ATOM 719 CB ASN A 43 -1.865 -5.454 2.039 1.00 0.00 C ATOM 720 CG ASN A 43 -2.960 -4.520 1.543 1.00 0.00 C ATOM 721 OD1 ASN A 43 -3.462 -3.676 2.273 1.00 0.00 O ATOM 722 ND2 ASN A 43 -3.308 -4.636 0.297 1.00 0.00 N ATOM 0 H ASN A 43 -0.737 -6.036 -0.106 1.00 0.00 H new ATOM 0 HA ASN A 43 -0.461 -3.879 1.764 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.021 -6.446 1.616 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.941 -5.554 3.122 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -4.016 -4.015 -0.095 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.874 -5.348 -0.290 1.00 0.00 H new ATOM 729 N GLU A 44 1.377 -6.411 2.095 1.00 0.00 N ATOM 730 CA GLU A 44 2.500 -6.994 2.785 1.00 0.00 C ATOM 731 C GLU A 44 3.599 -5.930 2.925 1.00 0.00 C ATOM 732 O GLU A 44 4.346 -5.910 3.904 1.00 0.00 O ATOM 733 CB GLU A 44 3.001 -8.200 1.976 1.00 0.00 C ATOM 734 CG GLU A 44 1.877 -9.162 1.588 1.00 0.00 C ATOM 735 CD GLU A 44 2.293 -10.226 0.600 1.00 0.00 C ATOM 736 OE1 GLU A 44 2.666 -11.336 1.026 1.00 0.00 O ATOM 737 OE2 GLU A 44 2.211 -9.990 -0.617 1.00 0.00 O ATOM 0 H GLU A 44 1.256 -6.767 1.147 1.00 0.00 H new ATOM 0 HA GLU A 44 2.214 -7.334 3.780 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.497 -7.845 1.073 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.748 -8.738 2.559 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.499 -9.645 2.489 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.053 -8.589 1.164 1.00 0.00 H new ATOM 744 N ASP A 45 3.648 -5.016 1.943 1.00 0.00 N ATOM 745 CA ASP A 45 4.614 -3.907 1.931 1.00 0.00 C ATOM 746 C ASP A 45 4.240 -2.868 2.946 1.00 0.00 C ATOM 747 O ASP A 45 5.074 -2.087 3.375 1.00 0.00 O ATOM 748 CB ASP A 45 4.663 -3.196 0.567 1.00 0.00 C ATOM 749 CG ASP A 45 5.250 -4.016 -0.532 1.00 0.00 C ATOM 750 OD1 ASP A 45 4.565 -4.917 -1.040 1.00 0.00 O ATOM 751 OD2 ASP A 45 6.406 -3.775 -0.935 1.00 0.00 O ATOM 0 H ASP A 45 3.022 -5.025 1.138 1.00 0.00 H new ATOM 0 HA ASP A 45 5.584 -4.351 2.154 1.00 0.00 H new ATOM 0 HB2 ASP A 45 3.651 -2.904 0.286 1.00 0.00 H new ATOM 0 HB3 ASP A 45 5.243 -2.279 0.669 1.00 0.00 H new ATOM 756 N ILE A 46 2.989 -2.841 3.316 1.00 0.00 N ATOM 757 CA ILE A 46 2.502 -1.840 4.218 1.00 0.00 C ATOM 758 C ILE A 46 3.039 -2.052 5.628 1.00 0.00 C ATOM 759 O ILE A 46 2.735 -3.053 6.304 1.00 0.00 O ATOM 760 CB ILE A 46 0.959 -1.741 4.210 1.00 0.00 C ATOM 761 CG1 ILE A 46 0.457 -1.498 2.778 1.00 0.00 C ATOM 762 CG2 ILE A 46 0.505 -0.611 5.122 1.00 0.00 C ATOM 763 CD1 ILE A 46 -1.050 -1.487 2.634 1.00 0.00 C ATOM 0 H ILE A 46 2.284 -3.508 3.002 1.00 0.00 H new ATOM 0 HA ILE A 46 2.880 -0.883 3.858 1.00 0.00 H new ATOM 0 HB ILE A 46 0.541 -2.679 4.577 1.00 0.00 H new ATOM 0 HG12 ILE A 46 0.850 -0.544 2.426 1.00 0.00 H new ATOM 0 HG13 ILE A 46 0.866 -2.271 2.127 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -0.583 -0.549 5.110 1.00 0.00 H new ATOM 0 HG22 ILE A 46 0.846 -0.805 6.139 1.00 0.00 H new ATOM 0 HG23 ILE A 46 0.926 0.331 4.771 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.315 -1.309 1.592 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.453 -2.449 2.952 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.469 -0.695 3.255 1.00 0.00 H new ATOM 775 N TYR A 47 3.821 -1.088 6.070 1.00 0.00 N ATOM 776 CA TYR A 47 4.452 -1.120 7.372 1.00 0.00 C ATOM 777 C TYR A 47 3.443 -0.846 8.450 1.00 0.00 C ATOM 778 O TYR A 47 3.639 -1.202 9.592 1.00 0.00 O ATOM 779 CB TYR A 47 5.601 -0.115 7.456 1.00 0.00 C ATOM 780 CG TYR A 47 6.935 -0.664 7.033 1.00 0.00 C ATOM 781 CD1 TYR A 47 7.377 -1.904 7.472 1.00 0.00 C ATOM 782 CD2 TYR A 47 7.755 0.058 6.191 1.00 0.00 C ATOM 783 CE1 TYR A 47 8.596 -2.403 7.080 1.00 0.00 C ATOM 784 CE2 TYR A 47 8.976 -0.432 5.798 1.00 0.00 C ATOM 785 CZ TYR A 47 9.389 -1.660 6.241 1.00 0.00 C ATOM 786 OH TYR A 47 10.599 -2.152 5.830 1.00 0.00 O ATOM 0 H TYR A 47 4.038 -0.251 5.528 1.00 0.00 H new ATOM 0 HA TYR A 47 4.865 -2.118 7.519 1.00 0.00 H new ATOM 0 HB2 TYR A 47 5.361 0.746 6.832 1.00 0.00 H new ATOM 0 HB3 TYR A 47 5.678 0.246 8.482 1.00 0.00 H new ATOM 0 HD1 TYR A 47 6.752 -2.487 8.133 1.00 0.00 H new ATOM 0 HD2 TYR A 47 7.431 1.025 5.835 1.00 0.00 H new ATOM 0 HE1 TYR A 47 8.927 -3.370 7.429 1.00 0.00 H new ATOM 0 HE2 TYR A 47 9.608 0.149 5.142 1.00 0.00 H new ATOM 0 HH TYR A 47 11.033 -1.502 5.239 1.00 0.00 H new