USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=9 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= -0.317 X(o=-0.32,f=-0.019) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.419 X(o=0.42,f=-0.0031) USER MOD Single : A 13 MET CE :methyl 162:sc= -0.0182 (180deg=-0.269) USER MOD Single : A 14 LYS NZ :NH3+ 162:sc= -0.0722 (180deg=-0.407) USER MOD Single : A 19 THR OG1 : rot -69:sc= 0.923 USER MOD Single : A 20 SER OG : rot 78:sc= 1.11 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl -112:sc= -0.204 (180deg=-1.87!) USER MOD Single : A 34 LYS NZ :NH3+ 160:sc= 1.22 (180deg=0.733) USER MOD Single : A 37 GLN : amide:sc= -1.92! C(o=-1.9!,f=-5.4!) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -0.0873 X(o=-0.087,f=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N ASN A 2 -2.943 -5.975 -3.446 1.00 0.00 N ATOM 32 CA ASN A 2 -2.228 -4.883 -4.084 1.00 0.00 C ATOM 33 C ASN A 2 -3.050 -3.611 -4.020 1.00 0.00 C ATOM 34 O ASN A 2 -4.228 -3.586 -4.428 1.00 0.00 O ATOM 35 CB ASN A 2 -1.894 -5.171 -5.551 1.00 0.00 C ATOM 36 CG ASN A 2 -0.766 -6.156 -5.758 1.00 0.00 C ATOM 37 OD1 ASN A 2 -0.997 -7.352 -5.917 1.00 0.00 O ATOM 38 ND2 ASN A 2 0.455 -5.668 -5.774 1.00 0.00 N ATOM 0 HA ASN A 2 -1.292 -4.768 -3.538 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.787 -5.553 -6.045 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -1.634 -4.233 -6.042 1.00 0.00 H new ATOM 0 HD21 ASN A 2 1.250 -6.289 -5.922 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.607 -4.669 -5.638 1.00 0.00 H new ATOM 45 N ARG A 3 -2.457 -2.584 -3.507 1.00 0.00 N ATOM 46 CA ARG A 3 -3.095 -1.310 -3.394 1.00 0.00 C ATOM 47 C ARG A 3 -2.290 -0.323 -4.199 1.00 0.00 C ATOM 48 O ARG A 3 -1.095 -0.541 -4.438 1.00 0.00 O ATOM 49 CB ARG A 3 -3.180 -0.857 -1.928 1.00 0.00 C ATOM 50 CG ARG A 3 -4.413 -0.012 -1.617 1.00 0.00 C ATOM 51 CD ARG A 3 -5.625 -0.901 -1.418 1.00 0.00 C ATOM 52 NE ARG A 3 -6.905 -0.172 -1.535 1.00 0.00 N ATOM 53 CZ ARG A 3 -8.111 -0.760 -1.684 1.00 0.00 C ATOM 54 NH1 ARG A 3 -8.208 -2.081 -1.814 1.00 0.00 N ATOM 55 NH2 ARG A 3 -9.203 -0.010 -1.734 1.00 0.00 N ATOM 0 H ARG A 3 -1.502 -2.604 -3.149 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.116 -1.375 -3.770 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -3.182 -1.737 -1.285 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -2.286 -0.284 -1.682 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -4.238 0.582 -0.720 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -4.597 0.688 -2.432 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.603 -1.705 -2.154 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.568 -1.368 -0.435 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.875 0.847 -1.501 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -7.367 -2.658 -1.801 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.123 -2.517 -1.926 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -9.129 1.005 -1.660 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -10.117 -0.448 -1.846 1.00 0.00 H new ATOM 69 N LEU A 4 -2.918 0.732 -4.616 1.00 0.00 N ATOM 70 CA LEU A 4 -2.269 1.725 -5.424 1.00 0.00 C ATOM 71 C LEU A 4 -2.044 2.963 -4.596 1.00 0.00 C ATOM 72 O LEU A 4 -2.953 3.417 -3.879 1.00 0.00 O ATOM 73 CB LEU A 4 -3.146 2.071 -6.638 1.00 0.00 C ATOM 74 CG LEU A 4 -3.587 0.894 -7.519 1.00 0.00 C ATOM 75 CD1 LEU A 4 -4.524 1.369 -8.618 1.00 0.00 C ATOM 76 CD2 LEU A 4 -2.384 0.183 -8.118 1.00 0.00 C ATOM 0 H LEU A 4 -3.896 0.932 -4.407 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.314 1.337 -5.777 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.039 2.583 -6.279 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.601 2.780 -7.262 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.123 0.184 -6.889 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.825 0.520 -9.232 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.407 1.825 -8.171 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.012 2.103 -9.240 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.723 -0.647 -8.738 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.815 0.883 -8.729 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.750 -0.198 -7.317 1.00 0.00 H new ATOM 88 N GLY A 5 -0.857 3.490 -4.652 1.00 0.00 N ATOM 89 CA GLY A 5 -0.581 4.700 -3.951 1.00 0.00 C ATOM 90 C GLY A 5 0.456 5.486 -4.650 1.00 0.00 C ATOM 91 O GLY A 5 1.269 4.930 -5.370 1.00 0.00 O ATOM 0 H GLY A 5 -0.071 3.101 -5.173 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.493 5.290 -3.862 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.249 4.471 -2.938 1.00 0.00 H new ATOM 95 N ILE A 6 0.446 6.751 -4.429 1.00 0.00 N ATOM 96 CA ILE A 6 1.361 7.646 -5.069 1.00 0.00 C ATOM 97 C ILE A 6 2.471 7.971 -4.120 1.00 0.00 C ATOM 98 O ILE A 6 2.211 8.306 -2.961 1.00 0.00 O ATOM 99 CB ILE A 6 0.646 8.950 -5.491 1.00 0.00 C ATOM 100 CG1 ILE A 6 -0.662 8.625 -6.227 1.00 0.00 C ATOM 101 CG2 ILE A 6 1.558 9.787 -6.375 1.00 0.00 C ATOM 102 CD1 ILE A 6 -1.650 9.768 -6.267 1.00 0.00 C ATOM 0 H ILE A 6 -0.205 7.207 -3.790 1.00 0.00 H new ATOM 0 HA ILE A 6 1.759 7.165 -5.963 1.00 0.00 H new ATOM 0 HB ILE A 6 0.407 9.524 -4.596 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.427 8.327 -7.249 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.134 7.768 -5.746 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.043 10.703 -6.666 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.465 10.040 -5.826 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.820 9.219 -7.268 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.546 9.456 -6.804 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.918 10.053 -5.250 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.200 10.620 -6.776 1.00 0.00 H new ATOM 114 N ILE A 7 3.696 7.843 -4.580 1.00 0.00 N ATOM 115 CA ILE A 7 4.842 8.146 -3.765 1.00 0.00 C ATOM 116 C ILE A 7 4.872 9.626 -3.465 1.00 0.00 C ATOM 117 O ILE A 7 5.155 10.456 -4.338 1.00 0.00 O ATOM 118 CB ILE A 7 6.165 7.717 -4.431 1.00 0.00 C ATOM 119 CG1 ILE A 7 6.111 6.242 -4.833 1.00 0.00 C ATOM 120 CG2 ILE A 7 7.347 7.967 -3.500 1.00 0.00 C ATOM 121 CD1 ILE A 7 5.781 5.303 -3.694 1.00 0.00 C ATOM 0 H ILE A 7 3.921 7.528 -5.524 1.00 0.00 H new ATOM 0 HA ILE A 7 4.748 7.578 -2.840 1.00 0.00 H new ATOM 0 HB ILE A 7 6.301 8.319 -5.330 1.00 0.00 H new ATOM 0 HG12 ILE A 7 5.366 6.118 -5.619 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.074 5.957 -5.258 1.00 0.00 H new ATOM 0 HG21 ILE A 7 8.269 7.657 -3.991 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.403 9.029 -3.260 1.00 0.00 H new ATOM 0 HG23 ILE A 7 7.215 7.394 -2.582 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.762 4.277 -4.062 1.00 0.00 H new ATOM 0 HD12 ILE A 7 6.538 5.395 -2.915 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.805 5.559 -3.283 1.00 0.00 H new ATOM 133 N TYR A 8 4.531 9.938 -2.261 1.00 0.00 N ATOM 134 CA TYR A 8 4.467 11.281 -1.793 1.00 0.00 C ATOM 135 C TYR A 8 5.835 11.705 -1.306 1.00 0.00 C ATOM 136 O TYR A 8 6.273 12.846 -1.529 1.00 0.00 O ATOM 137 CB TYR A 8 3.444 11.353 -0.657 1.00 0.00 C ATOM 138 CG TYR A 8 3.043 12.746 -0.258 1.00 0.00 C ATOM 139 CD1 TYR A 8 3.672 13.397 0.793 1.00 0.00 C ATOM 140 CD2 TYR A 8 2.025 13.403 -0.927 1.00 0.00 C ATOM 141 CE1 TYR A 8 3.304 14.668 1.166 1.00 0.00 C ATOM 142 CE2 TYR A 8 1.645 14.679 -0.561 1.00 0.00 C ATOM 143 CZ TYR A 8 2.291 15.309 0.492 1.00 0.00 C ATOM 144 OH TYR A 8 1.931 16.590 0.865 1.00 0.00 O ATOM 0 H TYR A 8 4.282 9.246 -1.555 1.00 0.00 H new ATOM 0 HA TYR A 8 4.161 11.953 -2.595 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.551 10.804 -0.956 1.00 0.00 H new ATOM 0 HB3 TYR A 8 3.854 10.844 0.215 1.00 0.00 H new ATOM 0 HD1 TYR A 8 4.465 12.896 1.328 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.521 12.911 -1.746 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.808 15.161 1.984 1.00 0.00 H new ATOM 0 HE2 TYR A 8 0.850 15.183 -1.091 1.00 0.00 H new ATOM 0 HH TYR A 8 1.201 16.905 0.292 1.00 0.00 H new ATOM 154 N GLU A 9 6.520 10.770 -0.686 1.00 0.00 N ATOM 155 CA GLU A 9 7.809 11.008 -0.098 1.00 0.00 C ATOM 156 C GLU A 9 8.495 9.665 0.131 1.00 0.00 C ATOM 157 O GLU A 9 7.828 8.625 0.171 1.00 0.00 O ATOM 158 CB GLU A 9 7.636 11.768 1.234 1.00 0.00 C ATOM 159 CG GLU A 9 8.928 12.304 1.819 1.00 0.00 C ATOM 160 CD GLU A 9 8.719 13.106 3.070 1.00 0.00 C ATOM 161 OE1 GLU A 9 8.423 12.511 4.132 1.00 0.00 O ATOM 162 OE2 GLU A 9 8.879 14.347 3.022 1.00 0.00 O ATOM 0 H GLU A 9 6.188 9.812 -0.577 1.00 0.00 H new ATOM 0 HA GLU A 9 8.424 11.616 -0.761 1.00 0.00 H new ATOM 0 HB2 GLU A 9 6.949 12.600 1.078 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.170 11.102 1.961 1.00 0.00 H new ATOM 0 HG2 GLU A 9 9.595 11.470 2.036 1.00 0.00 H new ATOM 0 HG3 GLU A 9 9.427 12.925 1.075 1.00 0.00 H new ATOM 169 N ILE A 10 9.794 9.682 0.233 1.00 0.00 N ATOM 170 CA ILE A 10 10.580 8.504 0.508 1.00 0.00 C ATOM 171 C ILE A 10 11.197 8.668 1.887 1.00 0.00 C ATOM 172 O ILE A 10 11.643 9.752 2.240 1.00 0.00 O ATOM 173 CB ILE A 10 11.694 8.321 -0.565 1.00 0.00 C ATOM 174 CG1 ILE A 10 11.073 8.007 -1.936 1.00 0.00 C ATOM 175 CG2 ILE A 10 12.701 7.238 -0.164 1.00 0.00 C ATOM 176 CD1 ILE A 10 10.463 6.622 -2.051 1.00 0.00 C ATOM 0 H ILE A 10 10.351 10.530 0.126 1.00 0.00 H new ATOM 0 HA ILE A 10 9.947 7.617 0.477 1.00 0.00 H new ATOM 0 HB ILE A 10 12.241 9.261 -0.635 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.303 8.748 -2.149 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.841 8.116 -2.702 1.00 0.00 H new ATOM 0 HG21 ILE A 10 13.461 7.142 -0.940 1.00 0.00 H new ATOM 0 HG22 ILE A 10 13.176 7.514 0.777 1.00 0.00 H new ATOM 0 HG23 ILE A 10 12.183 6.286 -0.044 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.049 6.488 -3.051 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.232 5.870 -1.873 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.669 6.512 -1.312 1.00 0.00 H new ATOM 188 N GLN A 11 11.178 7.628 2.663 1.00 0.00 N ATOM 189 CA GLN A 11 11.728 7.652 3.987 1.00 0.00 C ATOM 190 C GLN A 11 12.771 6.552 4.092 1.00 0.00 C ATOM 191 O GLN A 11 12.515 5.482 4.651 1.00 0.00 O ATOM 192 CB GLN A 11 10.620 7.442 5.017 1.00 0.00 C ATOM 193 CG GLN A 11 10.642 8.429 6.179 1.00 0.00 C ATOM 194 CD GLN A 11 9.874 9.723 5.915 1.00 0.00 C ATOM 195 OE1 GLN A 11 9.284 10.289 6.831 1.00 0.00 O ATOM 196 NE2 GLN A 11 9.912 10.229 4.706 1.00 0.00 N ATOM 0 H GLN A 11 10.777 6.729 2.394 1.00 0.00 H new ATOM 0 HA GLN A 11 12.193 8.618 4.185 1.00 0.00 H new ATOM 0 HB2 GLN A 11 9.656 7.514 4.514 1.00 0.00 H new ATOM 0 HB3 GLN A 11 10.698 6.430 5.415 1.00 0.00 H new ATOM 0 HG2 GLN A 11 10.223 7.944 7.061 1.00 0.00 H new ATOM 0 HG3 GLN A 11 11.678 8.675 6.412 1.00 0.00 H new ATOM 0 HE21 GLN A 11 10.409 9.738 3.963 1.00 0.00 H new ATOM 0 HE22 GLN A 11 9.444 11.114 4.508 1.00 0.00 H new ATOM 205 N GLY A 12 13.917 6.791 3.493 1.00 0.00 N ATOM 206 CA GLY A 12 14.977 5.810 3.476 1.00 0.00 C ATOM 207 C GLY A 12 14.611 4.643 2.590 1.00 0.00 C ATOM 208 O GLY A 12 14.498 4.782 1.358 1.00 0.00 O ATOM 0 H GLY A 12 14.138 7.661 3.009 1.00 0.00 H new ATOM 0 HA2 GLY A 12 15.899 6.269 3.118 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.169 5.457 4.489 1.00 0.00 H new ATOM 212 N MET A 13 14.378 3.505 3.199 1.00 0.00 N ATOM 213 CA MET A 13 13.950 2.330 2.474 1.00 0.00 C ATOM 214 C MET A 13 12.467 2.086 2.691 1.00 0.00 C ATOM 215 O MET A 13 11.949 0.991 2.437 1.00 0.00 O ATOM 216 CB MET A 13 14.777 1.089 2.821 1.00 0.00 C ATOM 217 CG MET A 13 16.164 1.079 2.191 1.00 0.00 C ATOM 218 SD MET A 13 16.856 -0.584 2.015 1.00 0.00 S ATOM 219 CE MET A 13 15.841 -1.233 0.674 1.00 0.00 C ATOM 0 H MET A 13 14.479 3.366 4.205 1.00 0.00 H new ATOM 0 HA MET A 13 14.121 2.522 1.415 1.00 0.00 H new ATOM 0 HB2 MET A 13 14.880 1.023 3.904 1.00 0.00 H new ATOM 0 HB3 MET A 13 14.235 0.200 2.498 1.00 0.00 H new ATOM 0 HG2 MET A 13 16.113 1.550 1.209 1.00 0.00 H new ATOM 0 HG3 MET A 13 16.837 1.683 2.800 1.00 0.00 H new ATOM 0 HE1 MET A 13 16.331 -2.101 0.234 1.00 0.00 H new ATOM 0 HE2 MET A 13 14.866 -1.526 1.064 1.00 0.00 H new ATOM 0 HE3 MET A 13 15.711 -0.465 -0.088 1.00 0.00 H new ATOM 229 N LYS A 14 11.787 3.113 3.146 1.00 0.00 N ATOM 230 CA LYS A 14 10.358 3.110 3.296 1.00 0.00 C ATOM 231 C LYS A 14 9.805 4.196 2.392 1.00 0.00 C ATOM 232 O LYS A 14 10.556 5.064 1.946 1.00 0.00 O ATOM 233 CB LYS A 14 9.974 3.390 4.747 1.00 0.00 C ATOM 234 CG LYS A 14 10.569 2.413 5.735 1.00 0.00 C ATOM 235 CD LYS A 14 10.224 2.773 7.162 1.00 0.00 C ATOM 236 CE LYS A 14 10.947 1.866 8.148 1.00 0.00 C ATOM 237 NZ LYS A 14 12.421 1.967 8.027 1.00 0.00 N ATOM 0 H LYS A 14 12.225 3.990 3.427 1.00 0.00 H new ATOM 0 HA LYS A 14 9.949 2.136 3.026 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.294 4.398 5.010 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.888 3.367 4.837 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.206 1.409 5.516 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.652 2.393 5.618 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.494 3.811 7.353 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.147 2.691 7.310 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.649 2.126 9.164 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.641 0.833 7.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.867 1.588 8.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 12.740 1.420 7.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 12.692 2.964 7.907 1.00 0.00 H new ATOM 251 N ALA A 15 8.549 4.151 2.098 1.00 0.00 N ATOM 252 CA ALA A 15 7.947 5.137 1.243 1.00 0.00 C ATOM 253 C ALA A 15 6.609 5.569 1.789 1.00 0.00 C ATOM 254 O ALA A 15 5.905 4.781 2.422 1.00 0.00 O ATOM 255 CB ALA A 15 7.787 4.593 -0.171 1.00 0.00 C ATOM 0 H ALA A 15 7.907 3.435 2.438 1.00 0.00 H new ATOM 0 HA ALA A 15 8.605 6.005 1.210 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.330 5.354 -0.804 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.765 4.328 -0.572 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.151 3.708 -0.151 1.00 0.00 H new ATOM 261 N VAL A 16 6.285 6.815 1.567 1.00 0.00 N ATOM 262 CA VAL A 16 5.003 7.367 1.953 1.00 0.00 C ATOM 263 C VAL A 16 4.118 7.369 0.725 1.00 0.00 C ATOM 264 O VAL A 16 4.427 8.045 -0.269 1.00 0.00 O ATOM 265 CB VAL A 16 5.116 8.832 2.479 1.00 0.00 C ATOM 266 CG1 VAL A 16 3.740 9.392 2.832 1.00 0.00 C ATOM 267 CG2 VAL A 16 6.026 8.918 3.685 1.00 0.00 C ATOM 0 H VAL A 16 6.904 7.485 1.110 1.00 0.00 H new ATOM 0 HA VAL A 16 4.596 6.758 2.760 1.00 0.00 H new ATOM 0 HB VAL A 16 5.548 9.430 1.677 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.846 10.414 3.196 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.106 9.386 1.945 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.284 8.776 3.607 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.082 9.952 4.025 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.629 8.293 4.485 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.023 8.571 3.414 1.00 0.00 H new ATOM 277 N VAL A 17 3.068 6.614 0.765 1.00 0.00 N ATOM 278 CA VAL A 17 2.158 6.549 -0.345 1.00 0.00 C ATOM 279 C VAL A 17 0.848 7.206 -0.029 1.00 0.00 C ATOM 280 O VAL A 17 0.245 6.952 1.015 1.00 0.00 O ATOM 281 CB VAL A 17 1.860 5.107 -0.826 1.00 0.00 C ATOM 282 CG1 VAL A 17 2.918 4.626 -1.791 1.00 0.00 C ATOM 283 CG2 VAL A 17 1.709 4.148 0.345 1.00 0.00 C ATOM 0 H VAL A 17 2.813 6.027 1.559 1.00 0.00 H new ATOM 0 HA VAL A 17 2.673 7.081 -1.145 1.00 0.00 H new ATOM 0 HB VAL A 17 0.908 5.129 -1.356 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.683 3.611 -2.112 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.945 5.284 -2.659 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.891 4.635 -1.299 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.501 3.146 -0.030 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.632 4.134 0.925 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.886 4.476 0.980 1.00 0.00 H new ATOM 293 N LEU A 18 0.428 8.054 -0.907 1.00 0.00 N ATOM 294 CA LEU A 18 -0.880 8.608 -0.858 1.00 0.00 C ATOM 295 C LEU A 18 -1.731 7.665 -1.670 1.00 0.00 C ATOM 296 O LEU A 18 -1.646 7.633 -2.897 1.00 0.00 O ATOM 297 CB LEU A 18 -0.885 10.020 -1.448 1.00 0.00 C ATOM 298 CG LEU A 18 -2.252 10.693 -1.605 1.00 0.00 C ATOM 299 CD1 LEU A 18 -2.901 10.923 -0.255 1.00 0.00 C ATOM 300 CD2 LEU A 18 -2.100 12.002 -2.338 1.00 0.00 C ATOM 0 H LEU A 18 0.993 8.385 -1.689 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.255 8.706 0.161 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.263 10.655 -0.817 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.410 9.981 -2.428 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.896 10.031 -2.183 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.870 11.402 -0.394 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.038 9.967 0.251 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.262 11.566 0.351 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.076 12.474 -2.446 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.439 12.660 -1.774 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.675 11.819 -3.325 1.00 0.00 H new ATOM 312 N THR A 19 -2.465 6.851 -0.990 1.00 0.00 N ATOM 313 CA THR A 19 -3.212 5.789 -1.609 1.00 0.00 C ATOM 314 C THR A 19 -4.443 6.287 -2.345 1.00 0.00 C ATOM 315 O THR A 19 -4.817 7.462 -2.244 1.00 0.00 O ATOM 316 CB THR A 19 -3.650 4.772 -0.545 1.00 0.00 C ATOM 317 OG1 THR A 19 -4.328 5.462 0.520 1.00 0.00 O ATOM 318 CG2 THR A 19 -2.454 4.038 0.020 1.00 0.00 C ATOM 0 H THR A 19 -2.570 6.898 0.024 1.00 0.00 H new ATOM 0 HA THR A 19 -2.551 5.326 -2.341 1.00 0.00 H new ATOM 0 HB THR A 19 -4.318 4.047 -1.010 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.685 6.010 1.016 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.788 3.323 0.772 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.940 3.508 -0.782 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.771 4.753 0.478 1.00 0.00 H new ATOM 326 N SER A 20 -5.105 5.365 -3.030 1.00 0.00 N ATOM 327 CA SER A 20 -6.367 5.605 -3.708 1.00 0.00 C ATOM 328 C SER A 20 -7.469 5.921 -2.680 1.00 0.00 C ATOM 329 O SER A 20 -8.562 6.376 -3.015 1.00 0.00 O ATOM 330 CB SER A 20 -6.706 4.334 -4.473 1.00 0.00 C ATOM 331 OG SER A 20 -6.410 3.185 -3.661 1.00 0.00 O ATOM 0 H SER A 20 -4.770 4.407 -3.131 1.00 0.00 H new ATOM 0 HA SER A 20 -6.292 6.457 -4.384 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.761 4.334 -4.748 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.134 4.293 -5.400 1.00 0.00 H new ATOM 0 HG SER A 20 -7.122 3.060 -2.999 1.00 0.00 H new ATOM 337 N GLU A 21 -7.141 5.680 -1.427 1.00 0.00 N ATOM 338 CA GLU A 21 -8.022 5.894 -0.320 1.00 0.00 C ATOM 339 C GLU A 21 -7.852 7.316 0.207 1.00 0.00 C ATOM 340 O GLU A 21 -8.625 7.776 1.036 1.00 0.00 O ATOM 341 CB GLU A 21 -7.669 4.906 0.795 1.00 0.00 C ATOM 342 CG GLU A 21 -7.322 3.504 0.307 1.00 0.00 C ATOM 343 CD GLU A 21 -8.445 2.856 -0.453 1.00 0.00 C ATOM 344 OE1 GLU A 21 -9.495 2.578 0.152 1.00 0.00 O ATOM 345 OE2 GLU A 21 -8.282 2.580 -1.675 1.00 0.00 O ATOM 0 H GLU A 21 -6.227 5.320 -1.154 1.00 0.00 H new ATOM 0 HA GLU A 21 -9.053 5.747 -0.643 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.824 5.301 1.360 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.510 4.840 1.485 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.440 3.555 -0.331 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.062 2.881 1.162 1.00 0.00 H new ATOM 352 N GLY A 22 -6.817 8.008 -0.269 1.00 0.00 N ATOM 353 CA GLY A 22 -6.532 9.346 0.215 1.00 0.00 C ATOM 354 C GLY A 22 -5.805 9.303 1.542 1.00 0.00 C ATOM 355 O GLY A 22 -5.708 10.311 2.258 1.00 0.00 O ATOM 0 H GLY A 22 -6.172 7.664 -0.981 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.926 9.880 -0.518 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.463 9.902 0.325 1.00 0.00 H new ATOM 359 N GLU A 23 -5.302 8.138 1.862 1.00 0.00 N ATOM 360 CA GLU A 23 -4.602 7.892 3.100 1.00 0.00 C ATOM 361 C GLU A 23 -3.112 7.807 2.820 1.00 0.00 C ATOM 362 O GLU A 23 -2.710 7.256 1.782 1.00 0.00 O ATOM 363 CB GLU A 23 -5.075 6.561 3.695 1.00 0.00 C ATOM 364 CG GLU A 23 -6.557 6.496 4.039 1.00 0.00 C ATOM 365 CD GLU A 23 -6.949 7.438 5.147 1.00 0.00 C ATOM 366 OE1 GLU A 23 -7.832 8.287 4.938 1.00 0.00 O ATOM 367 OE2 GLU A 23 -6.385 7.343 6.258 1.00 0.00 O ATOM 0 H GLU A 23 -5.368 7.318 1.259 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.803 8.701 3.802 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.847 5.764 2.988 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.499 6.360 4.598 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.141 6.729 3.149 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.812 5.477 4.330 1.00 0.00 H new ATOM 374 N PHE A 24 -2.309 8.339 3.708 1.00 0.00 N ATOM 375 CA PHE A 24 -0.865 8.271 3.570 1.00 0.00 C ATOM 376 C PHE A 24 -0.353 7.090 4.368 1.00 0.00 C ATOM 377 O PHE A 24 -0.443 7.070 5.606 1.00 0.00 O ATOM 378 CB PHE A 24 -0.171 9.550 4.058 1.00 0.00 C ATOM 379 CG PHE A 24 -0.515 10.802 3.308 1.00 0.00 C ATOM 380 CD1 PHE A 24 0.386 11.349 2.418 1.00 0.00 C ATOM 381 CD2 PHE A 24 -1.728 11.442 3.505 1.00 0.00 C ATOM 382 CE1 PHE A 24 0.083 12.506 1.738 1.00 0.00 C ATOM 383 CE2 PHE A 24 -2.034 12.599 2.823 1.00 0.00 C ATOM 384 CZ PHE A 24 -1.127 13.131 1.940 1.00 0.00 C ATOM 0 H PHE A 24 -2.629 8.829 4.543 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.635 8.158 2.511 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -0.419 9.698 5.109 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.907 9.400 4.003 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.337 10.865 2.254 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.442 11.029 4.202 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.796 12.925 1.044 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.985 13.086 2.982 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.363 14.039 1.404 1.00 0.00 H new ATOM 394 N LEU A 25 0.158 6.123 3.683 1.00 0.00 N ATOM 395 CA LEU A 25 0.640 4.908 4.305 1.00 0.00 C ATOM 396 C LEU A 25 2.147 4.850 4.231 1.00 0.00 C ATOM 397 O LEU A 25 2.751 5.396 3.301 1.00 0.00 O ATOM 398 CB LEU A 25 0.063 3.658 3.606 1.00 0.00 C ATOM 399 CG LEU A 25 -1.306 3.137 4.069 1.00 0.00 C ATOM 400 CD1 LEU A 25 -2.410 4.119 3.749 1.00 0.00 C ATOM 401 CD2 LEU A 25 -1.597 1.791 3.426 1.00 0.00 C ATOM 0 H LEU A 25 0.259 6.141 2.668 1.00 0.00 H new ATOM 0 HA LEU A 25 0.315 4.918 5.345 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.006 3.874 2.540 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.784 2.849 3.721 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.271 3.018 5.152 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.364 3.718 4.091 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.213 5.065 4.253 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.450 4.283 2.672 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.570 1.431 3.761 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.604 1.900 2.341 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.826 1.076 3.714 1.00 0.00 H new ATOM 413 N ILE A 26 2.740 4.202 5.195 1.00 0.00 N ATOM 414 CA ILE A 26 4.156 3.980 5.213 1.00 0.00 C ATOM 415 C ILE A 26 4.373 2.563 4.750 1.00 0.00 C ATOM 416 O ILE A 26 3.930 1.609 5.405 1.00 0.00 O ATOM 417 CB ILE A 26 4.767 4.150 6.641 1.00 0.00 C ATOM 418 CG1 ILE A 26 4.414 5.525 7.244 1.00 0.00 C ATOM 419 CG2 ILE A 26 6.286 3.947 6.614 1.00 0.00 C ATOM 420 CD1 ILE A 26 4.941 6.710 6.452 1.00 0.00 C ATOM 0 H ILE A 26 2.247 3.810 5.997 1.00 0.00 H new ATOM 0 HA ILE A 26 4.646 4.712 4.571 1.00 0.00 H new ATOM 0 HB ILE A 26 4.329 3.382 7.279 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.330 5.607 7.320 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.810 5.576 8.258 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.688 4.071 7.620 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.513 2.944 6.253 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.740 4.682 5.949 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.648 7.637 6.945 1.00 0.00 H new ATOM 0 HD12 ILE A 26 6.028 6.656 6.397 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.525 6.688 5.445 1.00 0.00 H new ATOM 432 N ILE A 27 4.978 2.410 3.627 1.00 0.00 N ATOM 433 CA ILE A 27 5.197 1.102 3.077 1.00 0.00 C ATOM 434 C ILE A 27 6.670 0.879 2.833 1.00 0.00 C ATOM 435 O ILE A 27 7.477 1.798 2.974 1.00 0.00 O ATOM 436 CB ILE A 27 4.432 0.895 1.738 1.00 0.00 C ATOM 437 CG1 ILE A 27 4.917 1.897 0.683 1.00 0.00 C ATOM 438 CG2 ILE A 27 2.924 1.016 1.944 1.00 0.00 C ATOM 439 CD1 ILE A 27 4.451 1.586 -0.710 1.00 0.00 C ATOM 0 H ILE A 27 5.337 3.177 3.059 1.00 0.00 H new ATOM 0 HA ILE A 27 4.819 0.384 3.805 1.00 0.00 H new ATOM 0 HB ILE A 27 4.641 -0.113 1.380 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.572 2.894 0.957 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.007 1.923 0.694 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.414 0.867 0.992 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.592 0.260 2.656 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.688 2.007 2.331 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.835 2.339 -1.399 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.818 0.603 -1.006 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.361 1.590 -0.738 1.00 0.00 H new ATOM 451 N ARG A 28 7.013 -0.336 2.516 1.00 0.00 N ATOM 452 CA ARG A 28 8.348 -0.694 2.117 1.00 0.00 C ATOM 453 C ARG A 28 8.635 -0.045 0.782 1.00 0.00 C ATOM 454 O ARG A 28 7.794 -0.059 -0.122 1.00 0.00 O ATOM 455 CB ARG A 28 8.496 -2.215 1.952 1.00 0.00 C ATOM 456 CG ARG A 28 8.141 -3.050 3.170 1.00 0.00 C ATOM 457 CD ARG A 28 8.341 -4.527 2.872 1.00 0.00 C ATOM 458 NE ARG A 28 7.763 -5.405 3.903 1.00 0.00 N ATOM 459 CZ ARG A 28 8.107 -6.689 4.091 1.00 0.00 C ATOM 460 NH1 ARG A 28 9.106 -7.224 3.390 1.00 0.00 N ATOM 461 NH2 ARG A 28 7.466 -7.423 4.990 1.00 0.00 N ATOM 0 H ARG A 28 6.363 -1.122 2.527 1.00 0.00 H new ATOM 0 HA ARG A 28 9.042 -0.357 2.888 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.867 -2.534 1.121 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.527 -2.433 1.674 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.762 -2.755 4.016 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.105 -2.867 3.456 1.00 0.00 H new ATOM 0 HD2 ARG A 28 7.890 -4.762 1.908 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.408 -4.733 2.783 1.00 0.00 H new ATOM 0 HE ARG A 28 7.051 -5.010 4.518 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.611 -6.658 2.709 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.365 -8.200 3.535 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.711 -7.012 5.539 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.728 -8.398 5.132 1.00 0.00 H new ATOM 475 N ARG A 29 9.773 0.546 0.662 1.00 0.00 N ATOM 476 CA ARG A 29 10.158 1.131 -0.579 1.00 0.00 C ATOM 477 C ARG A 29 10.779 0.063 -1.444 1.00 0.00 C ATOM 478 O ARG A 29 11.666 -0.672 -1.005 1.00 0.00 O ATOM 479 CB ARG A 29 11.128 2.285 -0.363 1.00 0.00 C ATOM 480 CG ARG A 29 11.755 2.840 -1.622 1.00 0.00 C ATOM 481 CD ARG A 29 13.111 3.405 -1.319 1.00 0.00 C ATOM 482 NE ARG A 29 13.791 3.920 -2.509 1.00 0.00 N ATOM 483 CZ ARG A 29 14.828 4.773 -2.493 1.00 0.00 C ATOM 484 NH1 ARG A 29 15.318 5.230 -1.327 1.00 0.00 N ATOM 485 NH2 ARG A 29 15.372 5.163 -3.644 1.00 0.00 N ATOM 0 H ARG A 29 10.458 0.638 1.412 1.00 0.00 H new ATOM 0 HA ARG A 29 9.278 1.539 -1.076 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.601 3.091 0.148 1.00 0.00 H new ATOM 0 HB3 ARG A 29 11.923 1.951 0.304 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.840 2.054 -2.372 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.116 3.615 -2.044 1.00 0.00 H new ATOM 0 HD2 ARG A 29 13.010 4.207 -0.588 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.727 2.632 -0.860 1.00 0.00 H new ATOM 0 HE ARG A 29 13.451 3.607 -3.419 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.902 4.929 -0.446 1.00 0.00 H new ATOM 0 HH12 ARG A 29 16.106 5.878 -1.324 1.00 0.00 H new ATOM 0 HH21 ARG A 29 15.001 4.814 -4.528 1.00 0.00 H new ATOM 0 HH22 ARG A 29 16.160 5.811 -3.642 1.00 0.00 H new ATOM 499 N ARG A 30 10.303 -0.022 -2.636 1.00 0.00 N ATOM 500 CA ARG A 30 10.789 -0.956 -3.603 1.00 0.00 C ATOM 501 C ARG A 30 11.688 -0.180 -4.547 1.00 0.00 C ATOM 502 O ARG A 30 11.891 1.029 -4.352 1.00 0.00 O ATOM 503 CB ARG A 30 9.621 -1.606 -4.365 1.00 0.00 C ATOM 504 CG ARG A 30 8.664 -2.427 -3.499 1.00 0.00 C ATOM 505 CD ARG A 30 7.445 -2.860 -4.303 1.00 0.00 C ATOM 506 NE ARG A 30 6.536 -3.738 -3.545 1.00 0.00 N ATOM 507 CZ ARG A 30 5.621 -4.552 -4.107 1.00 0.00 C ATOM 508 NH1 ARG A 30 5.388 -4.499 -5.409 1.00 0.00 N ATOM 509 NH2 ARG A 30 4.914 -5.380 -3.355 1.00 0.00 N ATOM 0 H ARG A 30 9.546 0.569 -2.979 1.00 0.00 H new ATOM 0 HA ARG A 30 11.340 -1.764 -3.123 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.053 -0.823 -4.866 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.028 -2.252 -5.143 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.180 -3.305 -3.111 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.347 -1.837 -2.639 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.898 -1.975 -4.628 1.00 0.00 H new ATOM 0 HD3 ARG A 30 7.776 -3.379 -5.203 1.00 0.00 H new ATOM 0 HE ARG A 30 6.604 -3.729 -2.527 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.902 -3.839 -5.993 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.694 -5.118 -5.829 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.061 -5.404 -2.346 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.222 -5.994 -3.784 1.00 0.00 H new ATOM 523 N LYS A 31 12.188 -0.816 -5.565 1.00 0.00 N ATOM 524 CA LYS A 31 13.128 -0.163 -6.455 1.00 0.00 C ATOM 525 C LYS A 31 12.438 0.840 -7.375 1.00 0.00 C ATOM 526 O LYS A 31 13.000 1.895 -7.688 1.00 0.00 O ATOM 527 CB LYS A 31 13.889 -1.194 -7.263 1.00 0.00 C ATOM 528 CG LYS A 31 14.812 -2.066 -6.420 1.00 0.00 C ATOM 529 CD LYS A 31 15.363 -3.243 -7.213 1.00 0.00 C ATOM 530 CE LYS A 31 14.238 -4.124 -7.734 1.00 0.00 C ATOM 531 NZ LYS A 31 14.724 -5.404 -8.249 1.00 0.00 N ATOM 0 H LYS A 31 11.968 -1.782 -5.807 1.00 0.00 H new ATOM 0 HA LYS A 31 13.833 0.395 -5.839 1.00 0.00 H new ATOM 0 HB2 LYS A 31 13.177 -1.832 -7.786 1.00 0.00 H new ATOM 0 HB3 LYS A 31 14.479 -0.684 -8.024 1.00 0.00 H new ATOM 0 HG2 LYS A 31 15.639 -1.463 -6.045 1.00 0.00 H new ATOM 0 HG3 LYS A 31 14.268 -2.437 -5.551 1.00 0.00 H new ATOM 0 HD2 LYS A 31 15.959 -2.876 -8.049 1.00 0.00 H new ATOM 0 HD3 LYS A 31 16.028 -3.832 -6.582 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.522 -4.306 -6.932 1.00 0.00 H new ATOM 0 HE3 LYS A 31 13.704 -3.597 -8.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.920 -5.968 -8.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 15.387 -5.234 -9.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 15.211 -5.921 -7.490 1.00 0.00 H new ATOM 545 N ASP A 32 11.208 0.538 -7.756 1.00 0.00 N ATOM 546 CA ASP A 32 10.423 1.382 -8.676 1.00 0.00 C ATOM 547 C ASP A 32 9.738 2.559 -7.944 1.00 0.00 C ATOM 548 O ASP A 32 8.905 3.258 -8.494 1.00 0.00 O ATOM 549 CB ASP A 32 9.387 0.521 -9.436 1.00 0.00 C ATOM 550 CG ASP A 32 8.669 1.269 -10.557 1.00 0.00 C ATOM 551 OD1 ASP A 32 7.477 1.564 -10.417 1.00 0.00 O ATOM 552 OD2 ASP A 32 9.295 1.577 -11.605 1.00 0.00 O ATOM 0 H ASP A 32 10.714 -0.298 -7.442 1.00 0.00 H new ATOM 0 HA ASP A 32 11.114 1.819 -9.397 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.890 -0.349 -9.857 1.00 0.00 H new ATOM 0 HB3 ASP A 32 8.647 0.150 -8.727 1.00 0.00 H new ATOM 557 N MET A 33 10.108 2.782 -6.709 1.00 0.00 N ATOM 558 CA MET A 33 9.547 3.884 -5.950 1.00 0.00 C ATOM 559 C MET A 33 10.169 5.193 -6.388 1.00 0.00 C ATOM 560 O MET A 33 11.344 5.453 -6.114 1.00 0.00 O ATOM 561 CB MET A 33 9.764 3.687 -4.460 1.00 0.00 C ATOM 562 CG MET A 33 8.587 3.074 -3.734 1.00 0.00 C ATOM 563 SD MET A 33 8.139 1.447 -4.360 1.00 0.00 S ATOM 564 CE MET A 33 6.863 0.982 -3.203 1.00 0.00 C ATOM 0 H MET A 33 10.793 2.220 -6.203 1.00 0.00 H new ATOM 0 HA MET A 33 8.475 3.912 -6.143 1.00 0.00 H new ATOM 0 HB2 MET A 33 10.637 3.051 -4.313 1.00 0.00 H new ATOM 0 HB3 MET A 33 9.992 4.652 -4.007 1.00 0.00 H new ATOM 0 HG2 MET A 33 8.823 2.996 -2.673 1.00 0.00 H new ATOM 0 HG3 MET A 33 7.728 3.739 -3.821 1.00 0.00 H new ATOM 0 HE1 MET A 33 7.215 0.154 -2.587 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.623 1.833 -2.565 1.00 0.00 H new ATOM 0 HE3 MET A 33 5.971 0.675 -3.749 1.00 0.00 H new ATOM 574 N LYS A 34 9.411 5.984 -7.089 1.00 0.00 N ATOM 575 CA LYS A 34 9.846 7.256 -7.550 1.00 0.00 C ATOM 576 C LYS A 34 8.847 8.284 -7.081 1.00 0.00 C ATOM 577 O LYS A 34 7.649 8.091 -7.237 1.00 0.00 O ATOM 578 CB LYS A 34 9.906 7.241 -9.068 1.00 0.00 C ATOM 579 CG LYS A 34 11.059 6.442 -9.647 1.00 0.00 C ATOM 580 CD LYS A 34 10.760 5.973 -11.063 1.00 0.00 C ATOM 581 CE LYS A 34 9.938 4.705 -11.065 1.00 0.00 C ATOM 582 NZ LYS A 34 9.690 4.190 -12.426 1.00 0.00 N ATOM 0 H LYS A 34 8.455 5.752 -7.358 1.00 0.00 H new ATOM 0 HA LYS A 34 10.836 7.494 -7.162 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.970 6.834 -9.451 1.00 0.00 H new ATOM 0 HB3 LYS A 34 9.977 8.268 -9.426 1.00 0.00 H new ATOM 0 HG2 LYS A 34 11.961 7.053 -9.649 1.00 0.00 H new ATOM 0 HG3 LYS A 34 11.260 5.579 -9.012 1.00 0.00 H new ATOM 0 HD2 LYS A 34 10.225 6.755 -11.601 1.00 0.00 H new ATOM 0 HD3 LYS A 34 11.695 5.802 -11.596 1.00 0.00 H new ATOM 0 HE2 LYS A 34 10.452 3.942 -10.480 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.984 4.894 -10.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 9.434 3.183 -12.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.911 4.723 -12.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 10.550 4.300 -13.001 1.00 0.00 H new ATOM 596 N VAL A 35 9.318 9.356 -6.510 1.00 0.00 N ATOM 597 CA VAL A 35 8.424 10.368 -5.970 1.00 0.00 C ATOM 598 C VAL A 35 7.555 10.978 -7.075 1.00 0.00 C ATOM 599 O VAL A 35 8.070 11.505 -8.073 1.00 0.00 O ATOM 600 CB VAL A 35 9.182 11.488 -5.217 1.00 0.00 C ATOM 601 CG1 VAL A 35 8.201 12.365 -4.456 1.00 0.00 C ATOM 602 CG2 VAL A 35 10.208 10.902 -4.256 1.00 0.00 C ATOM 0 H VAL A 35 10.311 9.561 -6.401 1.00 0.00 H new ATOM 0 HA VAL A 35 7.784 9.861 -5.248 1.00 0.00 H new ATOM 0 HB VAL A 35 9.709 12.095 -5.954 1.00 0.00 H new ATOM 0 HG11 VAL A 35 8.746 13.149 -3.930 1.00 0.00 H new ATOM 0 HG12 VAL A 35 7.499 12.818 -5.156 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.654 11.758 -3.735 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.726 11.710 -3.740 1.00 0.00 H new ATOM 0 HG22 VAL A 35 9.703 10.270 -3.525 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.930 10.306 -4.814 1.00 0.00 H new ATOM 612 N GLY A 36 6.255 10.856 -6.915 1.00 0.00 N ATOM 613 CA GLY A 36 5.338 11.419 -7.869 1.00 0.00 C ATOM 614 C GLY A 36 4.518 10.385 -8.608 1.00 0.00 C ATOM 615 O GLY A 36 3.411 10.683 -9.075 1.00 0.00 O ATOM 0 H GLY A 36 5.814 10.372 -6.133 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.664 12.102 -7.352 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.898 12.010 -8.593 1.00 0.00 H new ATOM 619 N GLN A 37 5.049 9.195 -8.767 1.00 0.00 N ATOM 620 CA GLN A 37 4.337 8.159 -9.462 1.00 0.00 C ATOM 621 C GLN A 37 3.552 7.242 -8.547 1.00 0.00 C ATOM 622 O GLN A 37 3.780 7.205 -7.325 1.00 0.00 O ATOM 623 CB GLN A 37 5.203 7.427 -10.499 1.00 0.00 C ATOM 624 CG GLN A 37 6.596 7.019 -10.072 1.00 0.00 C ATOM 625 CD GLN A 37 6.687 5.682 -9.362 1.00 0.00 C ATOM 626 OE1 GLN A 37 6.675 5.613 -8.152 1.00 0.00 O ATOM 627 NE2 GLN A 37 6.777 4.624 -10.114 1.00 0.00 N ATOM 0 H GLN A 37 5.971 8.925 -8.423 1.00 0.00 H new ATOM 0 HA GLN A 37 3.571 8.669 -10.047 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.669 6.530 -10.812 1.00 0.00 H new ATOM 0 HB3 GLN A 37 5.293 8.067 -11.377 1.00 0.00 H new ATOM 0 HG2 GLN A 37 7.235 6.988 -10.955 1.00 0.00 H new ATOM 0 HG3 GLN A 37 6.998 7.790 -9.414 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.784 4.719 -11.130 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.840 3.699 -9.688 1.00 0.00 H new ATOM 636 N GLN A 38 2.600 6.563 -9.125 1.00 0.00 N ATOM 637 CA GLN A 38 1.746 5.664 -8.414 1.00 0.00 C ATOM 638 C GLN A 38 2.281 4.250 -8.531 1.00 0.00 C ATOM 639 O GLN A 38 2.513 3.739 -9.635 1.00 0.00 O ATOM 640 CB GLN A 38 0.326 5.766 -8.957 1.00 0.00 C ATOM 641 CG GLN A 38 -0.731 5.113 -8.095 1.00 0.00 C ATOM 642 CD GLN A 38 -2.125 5.447 -8.566 1.00 0.00 C ATOM 643 OE1 GLN A 38 -2.355 5.683 -9.746 1.00 0.00 O ATOM 644 NE2 GLN A 38 -3.061 5.487 -7.662 1.00 0.00 N ATOM 0 H GLN A 38 2.396 6.623 -10.122 1.00 0.00 H new ATOM 0 HA GLN A 38 1.725 5.932 -7.358 1.00 0.00 H new ATOM 0 HB2 GLN A 38 0.074 6.819 -9.081 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.298 5.313 -9.948 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.593 4.032 -8.107 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -0.609 5.438 -7.062 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -2.838 5.285 -6.687 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.018 5.720 -7.928 1.00 0.00 H new ATOM 653 N VAL A 39 2.473 3.626 -7.410 1.00 0.00 N ATOM 654 CA VAL A 39 3.019 2.299 -7.355 1.00 0.00 C ATOM 655 C VAL A 39 1.970 1.315 -6.897 1.00 0.00 C ATOM 656 O VAL A 39 1.008 1.682 -6.188 1.00 0.00 O ATOM 657 CB VAL A 39 4.233 2.199 -6.390 1.00 0.00 C ATOM 658 CG1 VAL A 39 5.397 3.029 -6.884 1.00 0.00 C ATOM 659 CG2 VAL A 39 3.842 2.608 -4.972 1.00 0.00 C ATOM 0 H VAL A 39 2.254 4.025 -6.497 1.00 0.00 H new ATOM 0 HA VAL A 39 3.354 2.062 -8.365 1.00 0.00 H new ATOM 0 HB VAL A 39 4.550 1.156 -6.368 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.230 2.938 -6.187 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.706 2.674 -7.867 1.00 0.00 H new ATOM 0 HG13 VAL A 39 5.095 4.074 -6.954 1.00 0.00 H new ATOM 0 HG21 VAL A 39 4.710 2.529 -4.318 1.00 0.00 H new ATOM 0 HG22 VAL A 39 3.484 3.637 -4.976 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.052 1.950 -4.608 1.00 0.00 H new ATOM 669 N SER A 40 2.133 0.100 -7.317 1.00 0.00 N ATOM 670 CA SER A 40 1.319 -0.962 -6.862 1.00 0.00 C ATOM 671 C SER A 40 2.096 -1.688 -5.777 1.00 0.00 C ATOM 672 O SER A 40 3.175 -2.220 -6.031 1.00 0.00 O ATOM 673 CB SER A 40 1.012 -1.899 -8.026 1.00 0.00 C ATOM 674 OG SER A 40 0.576 -1.156 -9.163 1.00 0.00 O ATOM 0 H SER A 40 2.845 -0.177 -7.993 1.00 0.00 H new ATOM 0 HA SER A 40 0.371 -0.598 -6.465 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.901 -2.476 -8.280 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.242 -2.612 -7.733 1.00 0.00 H new ATOM 0 HG SER A 40 0.385 -1.771 -9.902 1.00 0.00 H new ATOM 680 N PHE A 41 1.590 -1.660 -4.581 1.00 0.00 N ATOM 681 CA PHE A 41 2.241 -2.314 -3.473 1.00 0.00 C ATOM 682 C PHE A 41 1.306 -3.322 -2.900 1.00 0.00 C ATOM 683 O PHE A 41 0.149 -3.361 -3.278 1.00 0.00 O ATOM 684 CB PHE A 41 2.680 -1.311 -2.385 1.00 0.00 C ATOM 685 CG PHE A 41 1.562 -0.473 -1.795 1.00 0.00 C ATOM 686 CD1 PHE A 41 1.188 0.726 -2.379 1.00 0.00 C ATOM 687 CD2 PHE A 41 0.894 -0.891 -0.655 1.00 0.00 C ATOM 688 CE1 PHE A 41 0.172 1.485 -1.837 1.00 0.00 C ATOM 689 CE2 PHE A 41 -0.121 -0.136 -0.111 1.00 0.00 C ATOM 690 CZ PHE A 41 -0.483 1.052 -0.701 1.00 0.00 C ATOM 0 H PHE A 41 0.719 -1.187 -4.340 1.00 0.00 H new ATOM 0 HA PHE A 41 3.146 -2.800 -3.839 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.165 -1.862 -1.579 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.429 -0.643 -2.810 1.00 0.00 H new ATOM 0 HD1 PHE A 41 1.697 1.070 -3.267 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.174 -1.823 -0.186 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -0.111 2.418 -2.301 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.632 -0.476 0.778 1.00 0.00 H new ATOM 0 HZ PHE A 41 -1.279 1.646 -0.276 1.00 0.00 H new ATOM 700 N GLU A 42 1.776 -4.099 -1.996 1.00 0.00 N ATOM 701 CA GLU A 42 0.955 -5.108 -1.397 1.00 0.00 C ATOM 702 C GLU A 42 0.687 -4.809 0.040 1.00 0.00 C ATOM 703 O GLU A 42 1.252 -3.886 0.611 1.00 0.00 O ATOM 704 CB GLU A 42 1.602 -6.459 -1.505 1.00 0.00 C ATOM 705 CG GLU A 42 1.044 -7.285 -2.604 1.00 0.00 C ATOM 706 CD GLU A 42 -0.205 -7.994 -2.175 1.00 0.00 C ATOM 707 OE1 GLU A 42 -0.726 -8.804 -2.939 1.00 0.00 O ATOM 708 OE2 GLU A 42 -0.689 -7.774 -1.013 1.00 0.00 O ATOM 0 H GLU A 42 2.733 -4.062 -1.645 1.00 0.00 H new ATOM 0 HA GLU A 42 0.010 -5.114 -1.939 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.673 -6.331 -1.662 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.480 -6.990 -0.561 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.827 -6.651 -3.464 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.787 -8.015 -2.926 1.00 0.00 H new ATOM 715 N ASN A 43 -0.132 -5.642 0.638 1.00 0.00 N ATOM 716 CA ASN A 43 -0.478 -5.506 2.049 1.00 0.00 C ATOM 717 C ASN A 43 0.693 -5.921 2.904 1.00 0.00 C ATOM 718 O ASN A 43 0.832 -5.505 4.045 1.00 0.00 O ATOM 719 CB ASN A 43 -1.744 -6.301 2.423 1.00 0.00 C ATOM 720 CG ASN A 43 -3.000 -5.442 2.423 1.00 0.00 C ATOM 721 OD1 ASN A 43 -3.852 -5.570 3.293 1.00 0.00 O ATOM 722 ND2 ASN A 43 -3.155 -4.604 1.433 1.00 0.00 N ATOM 0 H ASN A 43 -0.579 -6.431 0.171 1.00 0.00 H new ATOM 0 HA ASN A 43 -0.706 -4.457 2.236 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.872 -7.124 1.720 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.612 -6.743 3.410 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -4.001 -4.037 1.372 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.430 -4.516 0.721 1.00 0.00 H new ATOM 729 N GLU A 44 1.561 -6.711 2.306 1.00 0.00 N ATOM 730 CA GLU A 44 2.771 -7.174 2.940 1.00 0.00 C ATOM 731 C GLU A 44 3.770 -6.032 3.046 1.00 0.00 C ATOM 732 O GLU A 44 4.581 -5.984 3.967 1.00 0.00 O ATOM 733 CB GLU A 44 3.390 -8.281 2.112 1.00 0.00 C ATOM 734 CG GLU A 44 2.480 -9.459 1.844 1.00 0.00 C ATOM 735 CD GLU A 44 3.122 -10.442 0.912 1.00 0.00 C ATOM 736 OE1 GLU A 44 4.149 -11.036 1.276 1.00 0.00 O ATOM 737 OE2 GLU A 44 2.627 -10.626 -0.211 1.00 0.00 O ATOM 0 H GLU A 44 1.441 -7.052 1.352 1.00 0.00 H new ATOM 0 HA GLU A 44 2.525 -7.544 3.935 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.712 -7.865 1.158 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.284 -8.640 2.621 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.234 -9.953 2.784 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.542 -9.107 1.415 1.00 0.00 H new ATOM 744 N ASP A 45 3.680 -5.098 2.114 1.00 0.00 N ATOM 745 CA ASP A 45 4.619 -3.983 2.047 1.00 0.00 C ATOM 746 C ASP A 45 4.251 -2.903 3.013 1.00 0.00 C ATOM 747 O ASP A 45 5.036 -2.010 3.266 1.00 0.00 O ATOM 748 CB ASP A 45 4.689 -3.376 0.638 1.00 0.00 C ATOM 749 CG ASP A 45 5.441 -4.227 -0.346 1.00 0.00 C ATOM 750 OD1 ASP A 45 4.929 -5.296 -0.726 1.00 0.00 O ATOM 751 OD2 ASP A 45 6.537 -3.835 -0.796 1.00 0.00 O ATOM 0 H ASP A 45 2.963 -5.087 1.388 1.00 0.00 H new ATOM 0 HA ASP A 45 5.595 -4.392 2.308 1.00 0.00 H new ATOM 0 HB2 ASP A 45 3.676 -3.217 0.269 1.00 0.00 H new ATOM 0 HB3 ASP A 45 5.164 -2.397 0.696 1.00 0.00 H new ATOM 756 N ILE A 46 3.073 -2.975 3.558 1.00 0.00 N ATOM 757 CA ILE A 46 2.619 -1.958 4.450 1.00 0.00 C ATOM 758 C ILE A 46 3.301 -2.107 5.807 1.00 0.00 C ATOM 759 O ILE A 46 3.273 -3.186 6.430 1.00 0.00 O ATOM 760 CB ILE A 46 1.069 -1.945 4.595 1.00 0.00 C ATOM 761 CG1 ILE A 46 0.404 -2.000 3.206 1.00 0.00 C ATOM 762 CG2 ILE A 46 0.628 -0.685 5.321 1.00 0.00 C ATOM 763 CD1 ILE A 46 -1.115 -2.100 3.238 1.00 0.00 C ATOM 0 H ILE A 46 2.409 -3.732 3.398 1.00 0.00 H new ATOM 0 HA ILE A 46 2.896 -0.995 4.021 1.00 0.00 H new ATOM 0 HB ILE A 46 0.764 -2.819 5.170 1.00 0.00 H new ATOM 0 HG12 ILE A 46 0.685 -1.108 2.647 1.00 0.00 H new ATOM 0 HG13 ILE A 46 0.801 -2.856 2.661 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -0.458 -0.683 5.419 1.00 0.00 H new ATOM 0 HG22 ILE A 46 1.082 -0.658 6.312 1.00 0.00 H new ATOM 0 HG23 ILE A 46 0.943 0.191 4.754 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.499 -2.133 2.218 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.409 -3.007 3.766 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.526 -1.231 3.752 1.00 0.00 H new ATOM 775 N TYR A 47 3.970 -1.047 6.220 1.00 0.00 N ATOM 776 CA TYR A 47 4.640 -0.997 7.504 1.00 0.00 C ATOM 777 C TYR A 47 3.637 -0.666 8.583 1.00 0.00 C ATOM 778 O TYR A 47 3.867 -0.921 9.777 1.00 0.00 O ATOM 779 CB TYR A 47 5.779 0.018 7.492 1.00 0.00 C ATOM 780 CG TYR A 47 7.133 -0.584 7.219 1.00 0.00 C ATOM 781 CD1 TYR A 47 7.833 -0.264 6.068 1.00 0.00 C ATOM 782 CD2 TYR A 47 7.716 -1.465 8.117 1.00 0.00 C ATOM 783 CE1 TYR A 47 9.077 -0.807 5.819 1.00 0.00 C ATOM 784 CE2 TYR A 47 8.959 -2.012 7.871 1.00 0.00 C ATOM 785 CZ TYR A 47 9.634 -1.678 6.722 1.00 0.00 C ATOM 786 OH TYR A 47 10.881 -2.209 6.477 1.00 0.00 O ATOM 0 H TYR A 47 4.064 -0.193 5.671 1.00 0.00 H new ATOM 0 HA TYR A 47 5.077 -1.974 7.710 1.00 0.00 H new ATOM 0 HB2 TYR A 47 5.570 0.775 6.736 1.00 0.00 H new ATOM 0 HB3 TYR A 47 5.807 0.529 8.455 1.00 0.00 H new ATOM 0 HD1 TYR A 47 7.399 0.421 5.354 1.00 0.00 H new ATOM 0 HD2 TYR A 47 7.189 -1.727 9.023 1.00 0.00 H new ATOM 0 HE1 TYR A 47 9.611 -0.548 4.917 1.00 0.00 H new ATOM 0 HE2 TYR A 47 9.399 -2.699 8.578 1.00 0.00 H new ATOM 0 HH TYR A 47 11.133 -2.806 7.212 1.00 0.00 H new