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 :FLIP amide:sc= -0.0731 F(o=-0.69!,f=-0.073) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.304 X(o=0.3,f=0) USER MOD Single : A 13 MET CE :methyl 145:sc= -0.482 (180deg=-2.34!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 170:sc= 0.257 USER MOD Single : A 20 SER OG : rot 75:sc= 1.32 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl 146:sc= 0 (180deg=-0.405) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.303 K(o=-0.3,f=-0.82) USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 40 SER OG : rot 46:sc= 0.0668 USER MOD Single : A 43 ASN :FLIP amide:sc= 0 F(o=-0.94,f=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N ASN A 2 -2.941 -6.058 -3.378 1.00 0.00 N ATOM 32 CA ASN A 2 -2.477 -4.888 -4.064 1.00 0.00 C ATOM 33 C ASN A 2 -3.246 -3.649 -3.699 1.00 0.00 C ATOM 34 O ASN A 2 -4.483 -3.635 -3.658 1.00 0.00 O ATOM 35 CB ASN A 2 -2.429 -5.088 -5.582 1.00 0.00 C ATOM 36 CG ASN A 2 -1.277 -5.984 -6.045 1.00 0.00 C ATOM 37 OD1 ASN A 2 -0.127 -5.889 -5.411 1.00 0.00 O flip ATOM 38 ND2 ASN A 2 -1.414 -6.737 -7.002 1.00 0.00 N flip ATOM 0 HA ASN A 2 -1.454 -4.732 -3.721 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -3.372 -5.523 -5.913 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.339 -4.115 -6.066 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -2.313 -6.796 -7.480 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -0.629 -7.305 -7.321 1.00 0.00 H new ATOM 45 N ARG A 3 -2.501 -2.637 -3.386 1.00 0.00 N ATOM 46 CA ARG A 3 -3.007 -1.333 -3.079 1.00 0.00 C ATOM 47 C ARG A 3 -2.292 -0.366 -4.005 1.00 0.00 C ATOM 48 O ARG A 3 -1.160 -0.643 -4.432 1.00 0.00 O ATOM 49 CB ARG A 3 -2.707 -0.985 -1.619 1.00 0.00 C ATOM 50 CG ARG A 3 -3.553 0.144 -1.029 1.00 0.00 C ATOM 51 CD ARG A 3 -4.982 -0.303 -0.785 1.00 0.00 C ATOM 52 NE ARG A 3 -5.937 0.340 -1.690 1.00 0.00 N ATOM 53 CZ ARG A 3 -6.661 -0.287 -2.630 1.00 0.00 C ATOM 54 NH1 ARG A 3 -6.475 -1.584 -2.877 1.00 0.00 N ATOM 55 NH2 ARG A 3 -7.555 0.388 -3.322 1.00 0.00 N ATOM 0 H ARG A 3 -1.484 -2.697 -3.335 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.087 -1.284 -3.216 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -2.851 -1.879 -1.013 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -1.656 -0.710 -1.537 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -3.110 0.480 -0.091 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -3.548 0.997 -1.708 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.046 -1.385 -0.905 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.257 -0.080 0.246 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.062 1.348 -1.598 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -5.777 -2.109 -2.349 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -7.030 -2.051 -3.594 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.694 1.382 -3.142 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.108 -0.083 -4.038 1.00 0.00 H new ATOM 69 N LEU A 4 -2.919 0.730 -4.319 1.00 0.00 N ATOM 70 CA LEU A 4 -2.352 1.697 -5.238 1.00 0.00 C ATOM 71 C LEU A 4 -2.101 2.980 -4.511 1.00 0.00 C ATOM 72 O LEU A 4 -2.989 3.482 -3.817 1.00 0.00 O ATOM 73 CB LEU A 4 -3.318 1.969 -6.397 1.00 0.00 C ATOM 74 CG LEU A 4 -3.679 0.780 -7.283 1.00 0.00 C ATOM 75 CD1 LEU A 4 -4.745 1.177 -8.288 1.00 0.00 C ATOM 76 CD2 LEU A 4 -2.447 0.254 -7.999 1.00 0.00 C ATOM 0 H LEU A 4 -3.835 0.986 -3.951 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.420 1.295 -5.636 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.240 2.377 -5.983 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.882 2.744 -7.028 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.074 -0.015 -6.650 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.993 0.319 -8.913 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.638 1.510 -7.759 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.371 1.987 -8.914 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.725 -0.593 -8.626 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.024 1.042 -8.621 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.708 -0.065 -7.264 1.00 0.00 H new ATOM 88 N GLY A 5 -0.918 3.502 -4.640 1.00 0.00 N ATOM 89 CA GLY A 5 -0.627 4.749 -4.018 1.00 0.00 C ATOM 90 C GLY A 5 0.454 5.481 -4.713 1.00 0.00 C ATOM 91 O GLY A 5 1.278 4.886 -5.390 1.00 0.00 O ATOM 0 H GLY A 5 -0.149 3.086 -5.165 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.527 5.364 -4.001 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.339 4.577 -2.981 1.00 0.00 H new ATOM 95 N ILE A 6 0.451 6.755 -4.539 1.00 0.00 N ATOM 96 CA ILE A 6 1.403 7.633 -5.143 1.00 0.00 C ATOM 97 C ILE A 6 2.518 7.873 -4.167 1.00 0.00 C ATOM 98 O ILE A 6 2.260 8.182 -3.000 1.00 0.00 O ATOM 99 CB ILE A 6 0.728 8.982 -5.511 1.00 0.00 C ATOM 100 CG1 ILE A 6 -0.515 8.722 -6.384 1.00 0.00 C ATOM 101 CG2 ILE A 6 1.710 9.902 -6.233 1.00 0.00 C ATOM 102 CD1 ILE A 6 -1.468 9.893 -6.480 1.00 0.00 C ATOM 0 H ILE A 6 -0.234 7.235 -3.955 1.00 0.00 H new ATOM 0 HA ILE A 6 1.794 7.181 -6.055 1.00 0.00 H new ATOM 0 HB ILE A 6 0.418 9.480 -4.593 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.188 8.452 -7.388 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.053 7.863 -5.982 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.214 10.841 -6.481 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.564 10.102 -5.586 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.054 9.421 -7.149 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.313 9.623 -7.113 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.828 10.152 -5.484 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.950 10.749 -6.912 1.00 0.00 H new ATOM 114 N ILE A 7 3.740 7.672 -4.615 1.00 0.00 N ATOM 115 CA ILE A 7 4.897 7.915 -3.787 1.00 0.00 C ATOM 116 C ILE A 7 4.993 9.394 -3.511 1.00 0.00 C ATOM 117 O ILE A 7 5.398 10.184 -4.366 1.00 0.00 O ATOM 118 CB ILE A 7 6.205 7.406 -4.431 1.00 0.00 C ATOM 119 CG1 ILE A 7 6.090 5.910 -4.769 1.00 0.00 C ATOM 120 CG2 ILE A 7 7.390 7.652 -3.495 1.00 0.00 C ATOM 121 CD1 ILE A 7 5.909 5.022 -3.558 1.00 0.00 C ATOM 0 H ILE A 7 3.955 7.339 -5.555 1.00 0.00 H new ATOM 0 HA ILE A 7 4.771 7.359 -2.858 1.00 0.00 H new ATOM 0 HB ILE A 7 6.373 7.957 -5.356 1.00 0.00 H new ATOM 0 HG12 ILE A 7 5.247 5.764 -5.444 1.00 0.00 H new ATOM 0 HG13 ILE A 7 6.986 5.598 -5.306 1.00 0.00 H new ATOM 0 HG21 ILE A 7 8.305 7.288 -3.963 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.483 8.720 -3.299 1.00 0.00 H new ATOM 0 HG23 ILE A 7 7.228 7.123 -2.556 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.836 3.982 -3.877 1.00 0.00 H new ATOM 0 HD12 ILE A 7 6.763 5.138 -2.891 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.997 5.305 -3.032 1.00 0.00 H new ATOM 133 N TYR A 8 4.589 9.742 -2.337 1.00 0.00 N ATOM 134 CA TYR A 8 4.503 11.095 -1.895 1.00 0.00 C ATOM 135 C TYR A 8 5.840 11.545 -1.333 1.00 0.00 C ATOM 136 O TYR A 8 6.247 12.702 -1.507 1.00 0.00 O ATOM 137 CB TYR A 8 3.414 11.165 -0.821 1.00 0.00 C ATOM 138 CG TYR A 8 2.980 12.546 -0.422 1.00 0.00 C ATOM 139 CD1 TYR A 8 3.513 13.162 0.696 1.00 0.00 C ATOM 140 CD2 TYR A 8 2.013 13.224 -1.148 1.00 0.00 C ATOM 141 CE1 TYR A 8 3.102 14.413 1.081 1.00 0.00 C ATOM 142 CE2 TYR A 8 1.597 14.483 -0.770 1.00 0.00 C ATOM 143 CZ TYR A 8 2.146 15.071 0.348 1.00 0.00 C ATOM 144 OH TYR A 8 1.730 16.323 0.740 1.00 0.00 O ATOM 0 H TYR A 8 4.298 9.067 -1.630 1.00 0.00 H new ATOM 0 HA TYR A 8 4.253 11.756 -2.725 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.541 10.619 -1.179 1.00 0.00 H new ATOM 0 HB3 TYR A 8 3.772 10.646 0.068 1.00 0.00 H new ATOM 0 HD1 TYR A 8 4.266 12.649 1.276 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.580 12.760 -2.022 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.529 14.878 1.957 1.00 0.00 H new ATOM 0 HE2 TYR A 8 0.847 15.004 -1.346 1.00 0.00 H new ATOM 0 HH TYR A 8 1.051 16.652 0.115 1.00 0.00 H new ATOM 154 N GLU A 9 6.531 10.626 -0.683 1.00 0.00 N ATOM 155 CA GLU A 9 7.783 10.927 -0.039 1.00 0.00 C ATOM 156 C GLU A 9 8.535 9.624 0.230 1.00 0.00 C ATOM 157 O GLU A 9 7.935 8.543 0.194 1.00 0.00 O ATOM 158 CB GLU A 9 7.510 11.672 1.274 1.00 0.00 C ATOM 159 CG GLU A 9 8.684 12.452 1.806 1.00 0.00 C ATOM 160 CD GLU A 9 8.344 13.221 3.043 1.00 0.00 C ATOM 161 OE1 GLU A 9 8.094 12.600 4.084 1.00 0.00 O ATOM 162 OE2 GLU A 9 8.345 14.467 3.002 1.00 0.00 O ATOM 0 H GLU A 9 6.235 9.654 -0.591 1.00 0.00 H new ATOM 0 HA GLU A 9 8.394 11.561 -0.682 1.00 0.00 H new ATOM 0 HB2 GLU A 9 6.675 12.356 1.122 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.198 10.950 2.029 1.00 0.00 H new ATOM 0 HG2 GLU A 9 9.504 11.767 2.021 1.00 0.00 H new ATOM 0 HG3 GLU A 9 9.037 13.141 1.039 1.00 0.00 H new ATOM 169 N ILE A 10 9.821 9.726 0.495 1.00 0.00 N ATOM 170 CA ILE A 10 10.667 8.581 0.769 1.00 0.00 C ATOM 171 C ILE A 10 11.378 8.794 2.104 1.00 0.00 C ATOM 172 O ILE A 10 11.850 9.900 2.394 1.00 0.00 O ATOM 173 CB ILE A 10 11.742 8.392 -0.363 1.00 0.00 C ATOM 174 CG1 ILE A 10 11.083 8.038 -1.708 1.00 0.00 C ATOM 175 CG2 ILE A 10 12.802 7.350 0.008 1.00 0.00 C ATOM 176 CD1 ILE A 10 10.382 6.695 -1.736 1.00 0.00 C ATOM 0 H ILE A 10 10.315 10.618 0.527 1.00 0.00 H new ATOM 0 HA ILE A 10 10.043 7.688 0.807 1.00 0.00 H new ATOM 0 HB ILE A 10 12.251 9.350 -0.470 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.361 8.815 -1.959 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.847 8.050 -2.486 1.00 0.00 H new ATOM 0 HG21 ILE A 10 13.521 7.256 -0.806 1.00 0.00 H new ATOM 0 HG22 ILE A 10 13.319 7.664 0.915 1.00 0.00 H new ATOM 0 HG23 ILE A 10 12.321 6.387 0.180 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.948 6.532 -2.722 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.101 5.905 -1.520 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.592 6.681 -0.985 1.00 0.00 H new ATOM 188 N GLN A 11 11.427 7.770 2.912 1.00 0.00 N ATOM 189 CA GLN A 11 12.156 7.795 4.159 1.00 0.00 C ATOM 190 C GLN A 11 13.139 6.648 4.135 1.00 0.00 C ATOM 191 O GLN A 11 12.933 5.621 4.789 1.00 0.00 O ATOM 192 CB GLN A 11 11.223 7.666 5.382 1.00 0.00 C ATOM 193 CG GLN A 11 10.820 8.988 6.013 1.00 0.00 C ATOM 194 CD GLN A 11 9.493 9.509 5.513 1.00 0.00 C ATOM 195 OE1 GLN A 11 8.444 9.252 6.104 1.00 0.00 O ATOM 196 NE2 GLN A 11 9.514 10.214 4.422 1.00 0.00 N ATOM 0 H GLN A 11 10.958 6.884 2.725 1.00 0.00 H new ATOM 0 HA GLN A 11 12.667 8.753 4.256 1.00 0.00 H new ATOM 0 HB2 GLN A 11 10.321 7.133 5.080 1.00 0.00 H new ATOM 0 HB3 GLN A 11 11.717 7.054 6.137 1.00 0.00 H new ATOM 0 HG2 GLN A 11 10.770 8.866 7.095 1.00 0.00 H new ATOM 0 HG3 GLN A 11 11.593 9.730 5.811 1.00 0.00 H new ATOM 0 HE21 GLN A 11 10.401 10.409 3.957 1.00 0.00 H new ATOM 0 HE22 GLN A 11 8.643 10.573 4.030 1.00 0.00 H new ATOM 205 N GLY A 12 14.191 6.816 3.350 1.00 0.00 N ATOM 206 CA GLY A 12 15.188 5.781 3.170 1.00 0.00 C ATOM 207 C GLY A 12 14.597 4.521 2.554 1.00 0.00 C ATOM 208 O GLY A 12 14.285 4.482 1.365 1.00 0.00 O ATOM 0 H GLY A 12 14.375 7.670 2.824 1.00 0.00 H new ATOM 0 HA2 GLY A 12 15.988 6.156 2.532 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.636 5.538 4.133 1.00 0.00 H new ATOM 212 N MET A 13 14.385 3.526 3.382 1.00 0.00 N ATOM 213 CA MET A 13 13.840 2.255 2.951 1.00 0.00 C ATOM 214 C MET A 13 12.336 2.214 3.155 1.00 0.00 C ATOM 215 O MET A 13 11.704 1.171 3.005 1.00 0.00 O ATOM 216 CB MET A 13 14.517 1.094 3.678 1.00 0.00 C ATOM 217 CG MET A 13 15.985 0.886 3.315 1.00 0.00 C ATOM 218 SD MET A 13 16.239 -0.176 1.861 1.00 0.00 S ATOM 219 CE MET A 13 15.962 0.968 0.498 1.00 0.00 C ATOM 0 H MET A 13 14.586 3.573 4.381 1.00 0.00 H new ATOM 0 HA MET A 13 14.041 2.149 1.885 1.00 0.00 H new ATOM 0 HB2 MET A 13 14.442 1.262 4.752 1.00 0.00 H new ATOM 0 HB3 MET A 13 13.969 0.177 3.460 1.00 0.00 H new ATOM 0 HG2 MET A 13 16.444 1.857 3.129 1.00 0.00 H new ATOM 0 HG3 MET A 13 16.502 0.447 4.168 1.00 0.00 H new ATOM 0 HE1 MET A 13 16.627 0.718 -0.328 1.00 0.00 H new ATOM 0 HE2 MET A 13 14.927 0.894 0.165 1.00 0.00 H new ATOM 0 HE3 MET A 13 16.164 1.986 0.831 1.00 0.00 H new ATOM 229 N LYS A 14 11.771 3.340 3.508 1.00 0.00 N ATOM 230 CA LYS A 14 10.340 3.473 3.644 1.00 0.00 C ATOM 231 C LYS A 14 9.844 4.437 2.593 1.00 0.00 C ATOM 232 O LYS A 14 10.594 5.300 2.124 1.00 0.00 O ATOM 233 CB LYS A 14 9.948 4.039 5.002 1.00 0.00 C ATOM 234 CG LYS A 14 10.452 3.285 6.208 1.00 0.00 C ATOM 235 CD LYS A 14 9.894 3.915 7.467 1.00 0.00 C ATOM 236 CE LYS A 14 10.300 3.166 8.710 1.00 0.00 C ATOM 237 NZ LYS A 14 9.719 3.785 9.915 1.00 0.00 N ATOM 0 H LYS A 14 12.291 4.194 3.710 1.00 0.00 H new ATOM 0 HA LYS A 14 9.902 2.481 3.534 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.311 5.065 5.063 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.860 4.082 5.054 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.151 2.239 6.148 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.542 3.303 6.232 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.239 4.946 7.538 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.806 3.946 7.403 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.973 2.129 8.636 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.387 3.153 8.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.014 3.250 10.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.051 4.767 9.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.681 3.775 9.845 1.00 0.00 H new ATOM 251 N ALA A 15 8.616 4.311 2.240 1.00 0.00 N ATOM 252 CA ALA A 15 7.998 5.191 1.298 1.00 0.00 C ATOM 253 C ALA A 15 6.635 5.588 1.802 1.00 0.00 C ATOM 254 O ALA A 15 5.935 4.778 2.414 1.00 0.00 O ATOM 255 CB ALA A 15 7.889 4.531 -0.067 1.00 0.00 C ATOM 0 H ALA A 15 7.997 3.584 2.599 1.00 0.00 H new ATOM 0 HA ALA A 15 8.615 6.083 1.190 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.416 5.219 -0.767 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.885 4.274 -0.428 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.288 3.625 0.014 1.00 0.00 H new ATOM 261 N VAL A 16 6.283 6.821 1.580 1.00 0.00 N ATOM 262 CA VAL A 16 4.983 7.332 1.943 1.00 0.00 C ATOM 263 C VAL A 16 4.115 7.274 0.715 1.00 0.00 C ATOM 264 O VAL A 16 4.430 7.908 -0.301 1.00 0.00 O ATOM 265 CB VAL A 16 5.038 8.810 2.437 1.00 0.00 C ATOM 266 CG1 VAL A 16 3.641 9.327 2.781 1.00 0.00 C ATOM 267 CG2 VAL A 16 5.939 8.948 3.641 1.00 0.00 C ATOM 0 H VAL A 16 6.892 7.510 1.138 1.00 0.00 H new ATOM 0 HA VAL A 16 4.592 6.727 2.761 1.00 0.00 H new ATOM 0 HB VAL A 16 5.445 9.409 1.622 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.709 10.360 3.123 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.007 9.279 1.896 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.209 8.712 3.570 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.958 9.989 3.964 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.562 8.324 4.451 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.948 8.631 3.378 1.00 0.00 H new ATOM 277 N VAL A 17 3.080 6.508 0.775 1.00 0.00 N ATOM 278 CA VAL A 17 2.180 6.405 -0.332 1.00 0.00 C ATOM 279 C VAL A 17 0.879 7.072 -0.029 1.00 0.00 C ATOM 280 O VAL A 17 0.277 6.842 1.021 1.00 0.00 O ATOM 281 CB VAL A 17 1.908 4.951 -0.783 1.00 0.00 C ATOM 282 CG1 VAL A 17 3.010 4.452 -1.677 1.00 0.00 C ATOM 283 CG2 VAL A 17 1.723 4.026 0.405 1.00 0.00 C ATOM 0 H VAL A 17 2.831 5.938 1.584 1.00 0.00 H new ATOM 0 HA VAL A 17 2.683 6.912 -1.156 1.00 0.00 H new ATOM 0 HB VAL A 17 0.978 4.953 -1.351 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.796 3.427 -1.981 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.077 5.086 -2.561 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.957 4.480 -1.138 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.534 3.013 0.051 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.625 4.034 1.016 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.877 4.366 1.002 1.00 0.00 H new ATOM 293 N LEU A 18 0.483 7.924 -0.912 1.00 0.00 N ATOM 294 CA LEU A 18 -0.798 8.533 -0.872 1.00 0.00 C ATOM 295 C LEU A 18 -1.674 7.687 -1.768 1.00 0.00 C ATOM 296 O LEU A 18 -1.557 7.740 -2.996 1.00 0.00 O ATOM 297 CB LEU A 18 -0.694 9.974 -1.374 1.00 0.00 C ATOM 298 CG LEU A 18 -2.001 10.744 -1.558 1.00 0.00 C ATOM 299 CD1 LEU A 18 -2.752 10.880 -0.245 1.00 0.00 C ATOM 300 CD2 LEU A 18 -1.719 12.108 -2.154 1.00 0.00 C ATOM 0 H LEU A 18 1.057 8.222 -1.701 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.213 8.582 0.135 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.069 10.531 -0.676 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.171 9.962 -2.330 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.635 10.181 -2.243 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.677 11.433 -0.410 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.986 9.889 0.145 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.133 11.416 0.474 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.656 12.650 -2.282 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.064 12.668 -1.487 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.234 11.989 -3.123 1.00 0.00 H new ATOM 312 N THR A 19 -2.477 6.870 -1.165 1.00 0.00 N ATOM 313 CA THR A 19 -3.253 5.885 -1.876 1.00 0.00 C ATOM 314 C THR A 19 -4.385 6.485 -2.703 1.00 0.00 C ATOM 315 O THR A 19 -4.665 7.695 -2.634 1.00 0.00 O ATOM 316 CB THR A 19 -3.826 4.859 -0.896 1.00 0.00 C ATOM 317 OG1 THR A 19 -4.521 5.547 0.155 1.00 0.00 O ATOM 318 CG2 THR A 19 -2.707 4.016 -0.304 1.00 0.00 C ATOM 0 H THR A 19 -2.619 6.862 -0.155 1.00 0.00 H new ATOM 0 HA THR A 19 -2.569 5.405 -2.575 1.00 0.00 H new ATOM 0 HB THR A 19 -4.516 4.203 -1.426 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.023 4.900 0.693 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.128 3.290 0.392 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.184 3.492 -1.104 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.006 4.662 0.225 1.00 0.00 H new ATOM 326 N SER A 20 -5.055 5.627 -3.461 1.00 0.00 N ATOM 327 CA SER A 20 -6.217 5.988 -4.246 1.00 0.00 C ATOM 328 C SER A 20 -7.390 6.358 -3.331 1.00 0.00 C ATOM 329 O SER A 20 -8.371 6.975 -3.752 1.00 0.00 O ATOM 330 CB SER A 20 -6.556 4.807 -5.151 1.00 0.00 C ATOM 331 OG SER A 20 -6.402 3.580 -4.428 1.00 0.00 O ATOM 0 H SER A 20 -4.797 4.644 -3.546 1.00 0.00 H new ATOM 0 HA SER A 20 -6.010 6.865 -4.859 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.579 4.899 -5.516 1.00 0.00 H new ATOM 0 HB3 SER A 20 -5.905 4.809 -6.025 1.00 0.00 H new ATOM 0 HG SER A 20 -7.149 3.473 -3.803 1.00 0.00 H new ATOM 337 N GLU A 21 -7.257 5.976 -2.076 1.00 0.00 N ATOM 338 CA GLU A 21 -8.209 6.264 -1.052 1.00 0.00 C ATOM 339 C GLU A 21 -7.911 7.611 -0.417 1.00 0.00 C ATOM 340 O GLU A 21 -8.722 8.151 0.322 1.00 0.00 O ATOM 341 CB GLU A 21 -8.154 5.182 0.004 1.00 0.00 C ATOM 342 CG GLU A 21 -8.687 3.853 -0.475 1.00 0.00 C ATOM 343 CD GLU A 21 -7.755 3.130 -1.416 1.00 0.00 C ATOM 344 OE1 GLU A 21 -8.171 2.807 -2.543 1.00 0.00 O ATOM 345 OE2 GLU A 21 -6.585 2.895 -1.063 1.00 0.00 O ATOM 0 H GLU A 21 -6.455 5.441 -1.743 1.00 0.00 H new ATOM 0 HA GLU A 21 -9.205 6.297 -1.494 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.122 5.055 0.331 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.727 5.503 0.874 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.882 3.217 0.389 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.642 4.013 -0.975 1.00 0.00 H new ATOM 352 N GLY A 22 -6.738 8.147 -0.710 1.00 0.00 N ATOM 353 CA GLY A 22 -6.341 9.417 -0.152 1.00 0.00 C ATOM 354 C GLY A 22 -5.775 9.277 1.231 1.00 0.00 C ATOM 355 O GLY A 22 -5.859 10.191 2.048 1.00 0.00 O ATOM 0 H GLY A 22 -6.050 7.720 -1.330 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.598 9.881 -0.801 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.202 10.085 -0.124 1.00 0.00 H new ATOM 359 N GLU A 23 -5.192 8.144 1.495 1.00 0.00 N ATOM 360 CA GLU A 23 -4.623 7.860 2.782 1.00 0.00 C ATOM 361 C GLU A 23 -3.115 7.840 2.640 1.00 0.00 C ATOM 362 O GLU A 23 -2.608 7.468 1.582 1.00 0.00 O ATOM 363 CB GLU A 23 -5.103 6.490 3.245 1.00 0.00 C ATOM 364 CG GLU A 23 -6.612 6.321 3.253 1.00 0.00 C ATOM 365 CD GLU A 23 -7.224 6.767 4.540 1.00 0.00 C ATOM 366 OE1 GLU A 23 -7.900 7.815 4.567 1.00 0.00 O ATOM 367 OE2 GLU A 23 -7.036 6.080 5.560 1.00 0.00 O ATOM 0 H GLU A 23 -5.097 7.386 0.820 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.923 8.616 3.508 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.668 5.729 2.597 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.724 6.307 4.251 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.044 6.891 2.431 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.859 5.274 3.079 1.00 0.00 H new ATOM 374 N PHE A 24 -2.402 8.261 3.659 1.00 0.00 N ATOM 375 CA PHE A 24 -0.955 8.191 3.624 1.00 0.00 C ATOM 376 C PHE A 24 -0.504 6.981 4.417 1.00 0.00 C ATOM 377 O PHE A 24 -0.717 6.898 5.642 1.00 0.00 O ATOM 378 CB PHE A 24 -0.271 9.462 4.178 1.00 0.00 C ATOM 379 CG PHE A 24 -0.586 10.743 3.442 1.00 0.00 C ATOM 380 CD1 PHE A 24 0.282 11.225 2.480 1.00 0.00 C ATOM 381 CD2 PHE A 24 -1.730 11.472 3.726 1.00 0.00 C ATOM 382 CE1 PHE A 24 0.013 12.403 1.816 1.00 0.00 C ATOM 383 CE2 PHE A 24 -2.004 12.651 3.063 1.00 0.00 C ATOM 384 CZ PHE A 24 -1.131 13.117 2.107 1.00 0.00 C ATOM 0 H PHE A 24 -2.793 8.652 4.516 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.657 8.108 2.579 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -0.559 9.583 5.222 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.808 9.310 4.161 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.180 10.673 2.246 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.417 11.112 4.477 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.700 12.768 1.066 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.901 13.206 3.294 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.341 14.039 1.586 1.00 0.00 H new ATOM 394 N LEU A 25 0.062 6.037 3.741 1.00 0.00 N ATOM 395 CA LEU A 25 0.551 4.839 4.376 1.00 0.00 C ATOM 396 C LEU A 25 2.052 4.771 4.241 1.00 0.00 C ATOM 397 O LEU A 25 2.618 5.314 3.289 1.00 0.00 O ATOM 398 CB LEU A 25 -0.094 3.567 3.783 1.00 0.00 C ATOM 399 CG LEU A 25 -1.543 3.256 4.205 1.00 0.00 C ATOM 400 CD1 LEU A 25 -2.532 4.146 3.486 1.00 0.00 C ATOM 401 CD2 LEU A 25 -1.872 1.805 3.945 1.00 0.00 C ATOM 0 H LEU A 25 0.203 6.066 2.731 1.00 0.00 H new ATOM 0 HA LEU A 25 0.276 4.882 5.430 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.068 3.649 2.696 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.528 2.714 4.054 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.623 3.454 5.274 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.544 3.899 3.807 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.321 5.189 3.721 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.445 3.992 2.410 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.899 1.605 4.249 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.760 1.591 2.882 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.194 1.170 4.516 1.00 0.00 H new ATOM 413 N ILE A 26 2.688 4.141 5.188 1.00 0.00 N ATOM 414 CA ILE A 26 4.113 3.957 5.161 1.00 0.00 C ATOM 415 C ILE A 26 4.385 2.539 4.708 1.00 0.00 C ATOM 416 O ILE A 26 3.942 1.571 5.349 1.00 0.00 O ATOM 417 CB ILE A 26 4.753 4.181 6.564 1.00 0.00 C ATOM 418 CG1 ILE A 26 4.361 5.554 7.150 1.00 0.00 C ATOM 419 CG2 ILE A 26 6.269 4.043 6.496 1.00 0.00 C ATOM 420 CD1 ILE A 26 4.826 6.750 6.339 1.00 0.00 C ATOM 0 H ILE A 26 2.230 3.738 6.006 1.00 0.00 H new ATOM 0 HA ILE A 26 4.553 4.687 4.481 1.00 0.00 H new ATOM 0 HB ILE A 26 4.364 3.410 7.229 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.276 5.597 7.244 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.771 5.634 8.157 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.694 4.203 7.487 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.528 3.043 6.148 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.671 4.784 5.805 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.504 7.669 6.829 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.913 6.739 6.266 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.395 6.701 5.339 1.00 0.00 H new ATOM 432 N ILE A 27 5.056 2.403 3.612 1.00 0.00 N ATOM 433 CA ILE A 27 5.351 1.103 3.073 1.00 0.00 C ATOM 434 C ILE A 27 6.840 0.920 2.914 1.00 0.00 C ATOM 435 O ILE A 27 7.609 1.879 3.041 1.00 0.00 O ATOM 436 CB ILE A 27 4.670 0.868 1.693 1.00 0.00 C ATOM 437 CG1 ILE A 27 5.210 1.851 0.641 1.00 0.00 C ATOM 438 CG2 ILE A 27 3.159 0.992 1.813 1.00 0.00 C ATOM 439 CD1 ILE A 27 4.835 1.502 -0.782 1.00 0.00 C ATOM 0 H ILE A 27 5.417 3.182 3.062 1.00 0.00 H new ATOM 0 HA ILE A 27 4.955 0.376 3.783 1.00 0.00 H new ATOM 0 HB ILE A 27 4.908 -0.144 1.366 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.838 2.850 0.869 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.296 1.890 0.720 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.702 0.824 0.838 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.788 0.250 2.520 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.903 1.991 2.167 1.00 0.00 H new ATOM 0 HD11 ILE A 27 5.254 2.244 -1.461 1.00 0.00 H new ATOM 0 HD12 ILE A 27 5.230 0.517 -1.031 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.749 1.493 -0.880 1.00 0.00 H new ATOM 451 N ARG A 28 7.234 -0.308 2.705 1.00 0.00 N ATOM 452 CA ARG A 28 8.597 -0.647 2.366 1.00 0.00 C ATOM 453 C ARG A 28 8.915 -0.033 1.022 1.00 0.00 C ATOM 454 O ARG A 28 8.106 -0.104 0.087 1.00 0.00 O ATOM 455 CB ARG A 28 8.776 -2.159 2.219 1.00 0.00 C ATOM 456 CG ARG A 28 8.292 -3.012 3.371 1.00 0.00 C ATOM 457 CD ARG A 28 8.521 -4.470 3.044 1.00 0.00 C ATOM 458 NE ARG A 28 7.808 -5.394 3.931 1.00 0.00 N ATOM 459 CZ ARG A 28 8.070 -6.710 3.998 1.00 0.00 C ATOM 460 NH1 ARG A 28 9.076 -7.227 3.283 1.00 0.00 N ATOM 461 NH2 ARG A 28 7.334 -7.499 4.771 1.00 0.00 N ATOM 0 H ARG A 28 6.612 -1.114 2.765 1.00 0.00 H new ATOM 0 HA ARG A 28 9.248 -0.280 3.159 1.00 0.00 H new ATOM 0 HB2 ARG A 28 8.255 -2.478 1.316 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.835 -2.364 2.065 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.823 -2.745 4.285 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.233 -2.830 3.553 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.210 -4.655 2.016 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.589 -4.681 3.097 1.00 0.00 H new ATOM 0 HE ARG A 28 7.073 -5.017 4.530 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.643 -6.622 2.688 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.276 -8.226 3.333 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.567 -7.107 5.317 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.536 -8.498 4.819 1.00 0.00 H new ATOM 475 N ARG A 29 10.043 0.571 0.912 1.00 0.00 N ATOM 476 CA ARG A 29 10.435 1.114 -0.342 1.00 0.00 C ATOM 477 C ARG A 29 11.190 0.072 -1.137 1.00 0.00 C ATOM 478 O ARG A 29 12.179 -0.493 -0.666 1.00 0.00 O ATOM 479 CB ARG A 29 11.292 2.368 -0.198 1.00 0.00 C ATOM 480 CG ARG A 29 11.509 3.058 -1.526 1.00 0.00 C ATOM 481 CD ARG A 29 12.826 3.781 -1.615 1.00 0.00 C ATOM 482 NE ARG A 29 12.981 4.406 -2.945 1.00 0.00 N ATOM 483 CZ ARG A 29 13.920 5.298 -3.290 1.00 0.00 C ATOM 484 NH1 ARG A 29 14.833 5.698 -2.410 1.00 0.00 N ATOM 485 NH2 ARG A 29 13.938 5.785 -4.531 1.00 0.00 N ATOM 0 H ARG A 29 10.711 0.703 1.672 1.00 0.00 H new ATOM 0 HA ARG A 29 9.524 1.403 -0.865 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.812 3.058 0.496 1.00 0.00 H new ATOM 0 HB3 ARG A 29 12.256 2.101 0.234 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.454 2.318 -2.325 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.700 3.769 -1.694 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.883 4.544 -0.839 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.644 3.083 -1.436 1.00 0.00 H new ATOM 0 HE ARG A 29 12.313 4.134 -3.666 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.824 5.325 -1.461 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.543 6.377 -2.684 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.241 5.478 -5.209 1.00 0.00 H new ATOM 0 HH22 ARG A 29 14.649 6.464 -4.802 1.00 0.00 H new ATOM 499 N ARG A 30 10.703 -0.208 -2.305 1.00 0.00 N ATOM 500 CA ARG A 30 11.374 -1.093 -3.217 1.00 0.00 C ATOM 501 C ARG A 30 12.122 -0.214 -4.198 1.00 0.00 C ATOM 502 O ARG A 30 11.947 1.017 -4.180 1.00 0.00 O ATOM 503 CB ARG A 30 10.372 -1.958 -3.988 1.00 0.00 C ATOM 504 CG ARG A 30 9.428 -2.800 -3.141 1.00 0.00 C ATOM 505 CD ARG A 30 8.566 -3.648 -4.049 1.00 0.00 C ATOM 506 NE ARG A 30 7.516 -4.382 -3.347 1.00 0.00 N ATOM 507 CZ ARG A 30 6.875 -5.446 -3.840 1.00 0.00 C ATOM 508 NH1 ARG A 30 7.252 -5.990 -4.999 1.00 0.00 N ATOM 509 NH2 ARG A 30 5.875 -5.961 -3.168 1.00 0.00 N ATOM 0 H ARG A 30 9.824 0.171 -2.659 1.00 0.00 H new ATOM 0 HA ARG A 30 12.038 -1.762 -2.670 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.774 -1.306 -4.625 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.929 -2.624 -4.647 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.998 -3.436 -2.463 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.802 -2.156 -2.523 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.107 -3.007 -4.802 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.201 -4.358 -4.579 1.00 0.00 H new ATOM 0 HE ARG A 30 7.254 -4.060 -2.415 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.036 -5.594 -5.517 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.756 -6.802 -5.366 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.593 -5.550 -2.278 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.379 -6.773 -3.535 1.00 0.00 H new ATOM 523 N LYS A 31 12.894 -0.807 -5.081 1.00 0.00 N ATOM 524 CA LYS A 31 13.653 -0.031 -6.068 1.00 0.00 C ATOM 525 C LYS A 31 12.718 0.573 -7.125 1.00 0.00 C ATOM 526 O LYS A 31 13.100 1.466 -7.875 1.00 0.00 O ATOM 527 CB LYS A 31 14.729 -0.894 -6.727 1.00 0.00 C ATOM 528 CG LYS A 31 15.717 -1.492 -5.736 1.00 0.00 C ATOM 529 CD LYS A 31 16.693 -2.434 -6.414 1.00 0.00 C ATOM 530 CE LYS A 31 17.523 -3.186 -5.389 1.00 0.00 C ATOM 531 NZ LYS A 31 18.455 -4.139 -6.017 1.00 0.00 N ATOM 0 H LYS A 31 13.020 -1.817 -5.146 1.00 0.00 H new ATOM 0 HA LYS A 31 14.147 0.788 -5.545 1.00 0.00 H new ATOM 0 HB2 LYS A 31 14.248 -1.701 -7.281 1.00 0.00 H new ATOM 0 HB3 LYS A 31 15.274 -0.290 -7.452 1.00 0.00 H new ATOM 0 HG2 LYS A 31 16.268 -0.691 -5.243 1.00 0.00 H new ATOM 0 HG3 LYS A 31 15.173 -2.029 -4.959 1.00 0.00 H new ATOM 0 HD2 LYS A 31 16.147 -3.143 -7.036 1.00 0.00 H new ATOM 0 HD3 LYS A 31 17.350 -1.869 -7.075 1.00 0.00 H new ATOM 0 HE2 LYS A 31 18.086 -2.473 -4.787 1.00 0.00 H new ATOM 0 HE3 LYS A 31 16.860 -3.723 -4.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 19.000 -4.629 -5.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 17.918 -4.836 -6.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 19.106 -3.625 -6.645 1.00 0.00 H new ATOM 545 N ASP A 32 11.486 0.090 -7.138 1.00 0.00 N ATOM 546 CA ASP A 32 10.438 0.546 -8.058 1.00 0.00 C ATOM 547 C ASP A 32 9.875 1.885 -7.615 1.00 0.00 C ATOM 548 O ASP A 32 9.202 2.570 -8.377 1.00 0.00 O ATOM 549 CB ASP A 32 9.260 -0.441 -8.061 1.00 0.00 C ATOM 550 CG ASP A 32 9.632 -1.870 -8.333 1.00 0.00 C ATOM 551 OD1 ASP A 32 9.365 -2.366 -9.451 1.00 0.00 O ATOM 552 OD2 ASP A 32 10.167 -2.544 -7.427 1.00 0.00 O ATOM 0 H ASP A 32 11.174 -0.643 -6.501 1.00 0.00 H new ATOM 0 HA ASP A 32 10.893 0.623 -9.045 1.00 0.00 H new ATOM 0 HB2 ASP A 32 8.759 -0.389 -7.094 1.00 0.00 H new ATOM 0 HB3 ASP A 32 8.538 -0.120 -8.812 1.00 0.00 H new ATOM 557 N MET A 33 10.125 2.246 -6.381 1.00 0.00 N ATOM 558 CA MET A 33 9.528 3.428 -5.822 1.00 0.00 C ATOM 559 C MET A 33 10.250 4.695 -6.229 1.00 0.00 C ATOM 560 O MET A 33 11.368 4.975 -5.763 1.00 0.00 O ATOM 561 CB MET A 33 9.434 3.328 -4.302 1.00 0.00 C ATOM 562 CG MET A 33 8.257 2.503 -3.784 1.00 0.00 C ATOM 563 SD MET A 33 8.365 0.759 -4.211 1.00 0.00 S ATOM 564 CE MET A 33 6.838 0.138 -3.512 1.00 0.00 C ATOM 0 H MET A 33 10.739 1.736 -5.746 1.00 0.00 H new ATOM 0 HA MET A 33 8.520 3.490 -6.232 1.00 0.00 H new ATOM 0 HB2 MET A 33 10.359 2.893 -3.923 1.00 0.00 H new ATOM 0 HB3 MET A 33 9.363 4.335 -3.890 1.00 0.00 H new ATOM 0 HG2 MET A 33 8.203 2.601 -2.700 1.00 0.00 H new ATOM 0 HG3 MET A 33 7.331 2.912 -4.188 1.00 0.00 H new ATOM 0 HE1 MET A 33 6.452 -0.667 -4.138 1.00 0.00 H new ATOM 0 HE2 MET A 33 7.025 -0.241 -2.507 1.00 0.00 H new ATOM 0 HE3 MET A 33 6.105 0.944 -3.465 1.00 0.00 H new ATOM 574 N LYS A 34 9.615 5.435 -7.102 1.00 0.00 N ATOM 575 CA LYS A 34 10.066 6.714 -7.547 1.00 0.00 C ATOM 576 C LYS A 34 9.060 7.739 -7.064 1.00 0.00 C ATOM 577 O LYS A 34 7.852 7.506 -7.169 1.00 0.00 O ATOM 578 CB LYS A 34 10.109 6.740 -9.066 1.00 0.00 C ATOM 579 CG LYS A 34 11.104 5.781 -9.691 1.00 0.00 C ATOM 580 CD LYS A 34 10.996 5.800 -11.204 1.00 0.00 C ATOM 581 CE LYS A 34 11.947 4.805 -11.836 1.00 0.00 C ATOM 582 NZ LYS A 34 11.888 4.840 -13.306 1.00 0.00 N ATOM 0 H LYS A 34 8.738 5.146 -7.534 1.00 0.00 H new ATOM 0 HA LYS A 34 11.063 6.926 -7.161 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.114 6.509 -9.448 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.348 7.752 -9.391 1.00 0.00 H new ATOM 0 HG2 LYS A 34 12.116 6.054 -9.391 1.00 0.00 H new ATOM 0 HG3 LYS A 34 10.923 4.771 -9.322 1.00 0.00 H new ATOM 0 HD2 LYS A 34 9.973 5.568 -11.501 1.00 0.00 H new ATOM 0 HD3 LYS A 34 11.215 6.802 -11.574 1.00 0.00 H new ATOM 0 HE2 LYS A 34 12.965 5.019 -11.509 1.00 0.00 H new ATOM 0 HE3 LYS A 34 11.705 3.801 -11.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 12.554 4.144 -13.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 10.924 4.611 -13.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 12.144 5.791 -13.641 1.00 0.00 H new ATOM 596 N VAL A 35 9.533 8.847 -6.553 1.00 0.00 N ATOM 597 CA VAL A 35 8.664 9.878 -6.001 1.00 0.00 C ATOM 598 C VAL A 35 7.816 10.499 -7.103 1.00 0.00 C ATOM 599 O VAL A 35 8.345 10.939 -8.125 1.00 0.00 O ATOM 600 CB VAL A 35 9.474 10.999 -5.286 1.00 0.00 C ATOM 601 CG1 VAL A 35 8.559 11.888 -4.448 1.00 0.00 C ATOM 602 CG2 VAL A 35 10.570 10.406 -4.418 1.00 0.00 C ATOM 0 H VAL A 35 10.527 9.068 -6.504 1.00 0.00 H new ATOM 0 HA VAL A 35 8.022 9.396 -5.263 1.00 0.00 H new ATOM 0 HB VAL A 35 9.938 11.614 -6.057 1.00 0.00 H new ATOM 0 HG11 VAL A 35 9.151 12.662 -3.960 1.00 0.00 H new ATOM 0 HG12 VAL A 35 7.814 12.354 -5.093 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.058 11.284 -3.692 1.00 0.00 H new ATOM 0 HG21 VAL A 35 11.122 11.209 -3.929 1.00 0.00 H new ATOM 0 HG22 VAL A 35 10.125 9.759 -3.662 1.00 0.00 H new ATOM 0 HG23 VAL A 35 11.251 9.824 -5.039 1.00 0.00 H new ATOM 612 N GLY A 36 6.519 10.497 -6.914 1.00 0.00 N ATOM 613 CA GLY A 36 5.635 11.092 -7.874 1.00 0.00 C ATOM 614 C GLY A 36 4.738 10.097 -8.571 1.00 0.00 C ATOM 615 O GLY A 36 3.641 10.449 -8.986 1.00 0.00 O ATOM 0 H GLY A 36 6.056 10.088 -6.102 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.017 11.837 -7.373 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.227 11.620 -8.621 1.00 0.00 H new ATOM 619 N GLN A 37 5.180 8.861 -8.708 1.00 0.00 N ATOM 620 CA GLN A 37 4.385 7.880 -9.442 1.00 0.00 C ATOM 621 C GLN A 37 3.477 7.055 -8.539 1.00 0.00 C ATOM 622 O GLN A 37 3.763 6.860 -7.344 1.00 0.00 O ATOM 623 CB GLN A 37 5.250 6.974 -10.333 1.00 0.00 C ATOM 624 CG GLN A 37 6.206 6.047 -9.600 1.00 0.00 C ATOM 625 CD GLN A 37 7.007 5.166 -10.550 1.00 0.00 C ATOM 626 OE1 GLN A 37 7.284 5.543 -11.686 1.00 0.00 O ATOM 627 NE2 GLN A 37 7.377 4.001 -10.102 1.00 0.00 N ATOM 0 H GLN A 37 6.062 8.513 -8.333 1.00 0.00 H new ATOM 0 HA GLN A 37 3.737 8.463 -10.096 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.589 6.368 -10.953 1.00 0.00 H new ATOM 0 HB3 GLN A 37 5.830 7.605 -11.007 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.891 6.641 -8.996 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.641 5.416 -8.914 1.00 0.00 H new ATOM 0 HE21 GLN A 37 7.131 3.718 -9.154 1.00 0.00 H new ATOM 0 HE22 GLN A 37 7.913 3.372 -10.699 1.00 0.00 H new ATOM 636 N GLN A 38 2.378 6.604 -9.112 1.00 0.00 N ATOM 637 CA GLN A 38 1.439 5.733 -8.449 1.00 0.00 C ATOM 638 C GLN A 38 1.890 4.297 -8.648 1.00 0.00 C ATOM 639 O GLN A 38 1.931 3.796 -9.779 1.00 0.00 O ATOM 640 CB GLN A 38 0.037 5.952 -9.020 1.00 0.00 C ATOM 641 CG GLN A 38 -1.068 5.157 -8.342 1.00 0.00 C ATOM 642 CD GLN A 38 -2.443 5.524 -8.872 1.00 0.00 C ATOM 643 OE1 GLN A 38 -2.589 5.968 -10.016 1.00 0.00 O ATOM 644 NE2 GLN A 38 -3.454 5.347 -8.066 1.00 0.00 N ATOM 0 H GLN A 38 2.112 6.839 -10.068 1.00 0.00 H new ATOM 0 HA GLN A 38 1.404 5.953 -7.382 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.205 7.013 -8.951 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.049 5.696 -10.080 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.894 4.092 -8.494 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.035 5.335 -7.267 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -3.300 4.979 -7.128 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.399 5.577 -8.375 1.00 0.00 H new ATOM 653 N VAL A 39 2.220 3.647 -7.577 1.00 0.00 N ATOM 654 CA VAL A 39 2.767 2.319 -7.628 1.00 0.00 C ATOM 655 C VAL A 39 1.779 1.313 -7.070 1.00 0.00 C ATOM 656 O VAL A 39 0.902 1.662 -6.248 1.00 0.00 O ATOM 657 CB VAL A 39 4.118 2.210 -6.831 1.00 0.00 C ATOM 658 CG1 VAL A 39 5.168 3.148 -7.388 1.00 0.00 C ATOM 659 CG2 VAL A 39 3.910 2.479 -5.344 1.00 0.00 C ATOM 0 H VAL A 39 2.119 4.021 -6.634 1.00 0.00 H new ATOM 0 HA VAL A 39 2.966 2.099 -8.677 1.00 0.00 H new ATOM 0 HB VAL A 39 4.475 1.187 -6.949 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.089 3.046 -6.813 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.362 2.899 -8.431 1.00 0.00 H new ATOM 0 HG13 VAL A 39 4.810 4.175 -7.321 1.00 0.00 H new ATOM 0 HG21 VAL A 39 4.863 2.396 -4.822 1.00 0.00 H new ATOM 0 HG22 VAL A 39 3.509 3.483 -5.209 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.209 1.750 -4.937 1.00 0.00 H new ATOM 669 N SER A 40 1.885 0.105 -7.539 1.00 0.00 N ATOM 670 CA SER A 40 1.114 -0.976 -7.048 1.00 0.00 C ATOM 671 C SER A 40 1.964 -1.751 -6.047 1.00 0.00 C ATOM 672 O SER A 40 3.031 -2.280 -6.396 1.00 0.00 O ATOM 673 CB SER A 40 0.710 -1.852 -8.228 1.00 0.00 C ATOM 674 OG SER A 40 1.765 -1.895 -9.195 1.00 0.00 O ATOM 0 H SER A 40 2.526 -0.152 -8.289 1.00 0.00 H new ATOM 0 HA SER A 40 0.210 -0.631 -6.546 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.483 -2.860 -7.881 1.00 0.00 H new ATOM 0 HB3 SER A 40 -0.198 -1.461 -8.687 1.00 0.00 H new ATOM 0 HG SER A 40 2.619 -2.049 -8.740 1.00 0.00 H new ATOM 680 N PHE A 41 1.543 -1.767 -4.823 1.00 0.00 N ATOM 681 CA PHE A 41 2.258 -2.467 -3.783 1.00 0.00 C ATOM 682 C PHE A 41 1.343 -3.463 -3.139 1.00 0.00 C ATOM 683 O PHE A 41 0.165 -3.551 -3.505 1.00 0.00 O ATOM 684 CB PHE A 41 2.843 -1.489 -2.737 1.00 0.00 C ATOM 685 CG PHE A 41 1.845 -0.526 -2.123 1.00 0.00 C ATOM 686 CD1 PHE A 41 1.487 0.640 -2.779 1.00 0.00 C ATOM 687 CD2 PHE A 41 1.282 -0.788 -0.886 1.00 0.00 C ATOM 688 CE1 PHE A 41 0.589 1.520 -2.217 1.00 0.00 C ATOM 689 CE2 PHE A 41 0.382 0.090 -0.320 1.00 0.00 C ATOM 690 CZ PHE A 41 0.035 1.244 -0.986 1.00 0.00 C ATOM 0 H PHE A 41 0.694 -1.298 -4.507 1.00 0.00 H new ATOM 0 HA PHE A 41 3.102 -2.992 -4.230 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.302 -2.070 -1.937 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.638 -0.911 -3.208 1.00 0.00 H new ATOM 0 HD1 PHE A 41 1.918 0.862 -3.744 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.551 -1.691 -0.358 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.319 2.425 -2.741 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.051 -0.127 0.645 1.00 0.00 H new ATOM 0 HZ PHE A 41 -0.671 1.932 -0.544 1.00 0.00 H new ATOM 700 N GLU A 42 1.852 -4.213 -2.219 1.00 0.00 N ATOM 701 CA GLU A 42 1.063 -5.187 -1.520 1.00 0.00 C ATOM 702 C GLU A 42 0.828 -4.703 -0.106 1.00 0.00 C ATOM 703 O GLU A 42 1.476 -3.764 0.337 1.00 0.00 O ATOM 704 CB GLU A 42 1.775 -6.537 -1.522 1.00 0.00 C ATOM 705 CG GLU A 42 2.039 -7.067 -2.915 1.00 0.00 C ATOM 706 CD GLU A 42 3.016 -8.216 -2.945 1.00 0.00 C ATOM 707 OE1 GLU A 42 4.214 -7.986 -3.164 1.00 0.00 O ATOM 708 OE2 GLU A 42 2.605 -9.371 -2.759 1.00 0.00 O ATOM 0 H GLU A 42 2.828 -4.172 -1.926 1.00 0.00 H new ATOM 0 HA GLU A 42 0.102 -5.314 -2.018 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.722 -6.442 -0.990 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.172 -7.260 -0.973 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.097 -7.390 -3.357 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.422 -6.258 -3.537 1.00 0.00 H new ATOM 715 N ASN A 43 -0.083 -5.332 0.606 1.00 0.00 N ATOM 716 CA ASN A 43 -0.353 -4.944 1.991 1.00 0.00 C ATOM 717 C ASN A 43 0.743 -5.482 2.846 1.00 0.00 C ATOM 718 O ASN A 43 1.046 -4.968 3.912 1.00 0.00 O ATOM 719 CB ASN A 43 -1.724 -5.422 2.489 1.00 0.00 C ATOM 720 CG ASN A 43 -2.881 -4.532 2.038 1.00 0.00 C ATOM 721 OD1 ASN A 43 -2.783 -3.966 0.863 1.00 0.00 O flip ATOM 722 ND2 ASN A 43 -3.883 -4.382 2.741 1.00 0.00 N flip ATOM 0 H ASN A 43 -0.649 -6.108 0.261 1.00 0.00 H new ATOM 0 HA ASN A 43 -0.384 -3.856 2.047 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.897 -6.438 2.133 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.712 -5.464 3.578 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.937 -4.833 3.654 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -4.657 -3.807 2.409 1.00 0.00 H new ATOM 729 N GLU A 44 1.350 -6.511 2.327 1.00 0.00 N ATOM 730 CA GLU A 44 2.507 -7.127 2.863 1.00 0.00 C ATOM 731 C GLU A 44 3.709 -6.136 2.877 1.00 0.00 C ATOM 732 O GLU A 44 4.644 -6.285 3.667 1.00 0.00 O ATOM 733 CB GLU A 44 2.798 -8.363 2.011 1.00 0.00 C ATOM 734 CG GLU A 44 1.623 -9.363 1.972 1.00 0.00 C ATOM 735 CD GLU A 44 0.619 -9.182 0.814 1.00 0.00 C ATOM 736 OE1 GLU A 44 -0.148 -8.183 0.793 1.00 0.00 O ATOM 737 OE2 GLU A 44 0.546 -10.058 -0.058 1.00 0.00 O ATOM 0 H GLU A 44 1.024 -6.959 1.471 1.00 0.00 H new ATOM 0 HA GLU A 44 2.345 -7.421 3.900 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.033 -8.049 0.994 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.682 -8.866 2.402 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.032 -10.372 1.918 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.078 -9.290 2.913 1.00 0.00 H new ATOM 744 N ASP A 45 3.650 -5.106 2.014 1.00 0.00 N ATOM 745 CA ASP A 45 4.701 -4.067 1.955 1.00 0.00 C ATOM 746 C ASP A 45 4.420 -2.976 2.948 1.00 0.00 C ATOM 747 O ASP A 45 5.272 -2.133 3.215 1.00 0.00 O ATOM 748 CB ASP A 45 4.779 -3.388 0.578 1.00 0.00 C ATOM 749 CG ASP A 45 5.306 -4.257 -0.506 1.00 0.00 C ATOM 750 OD1 ASP A 45 6.517 -4.224 -0.792 1.00 0.00 O ATOM 751 OD2 ASP A 45 4.517 -4.983 -1.124 1.00 0.00 O ATOM 0 H ASP A 45 2.889 -4.969 1.349 1.00 0.00 H new ATOM 0 HA ASP A 45 5.637 -4.582 2.170 1.00 0.00 H new ATOM 0 HB2 ASP A 45 3.783 -3.044 0.299 1.00 0.00 H new ATOM 0 HB3 ASP A 45 5.411 -2.504 0.658 1.00 0.00 H new ATOM 756 N ILE A 46 3.238 -2.968 3.491 1.00 0.00 N ATOM 757 CA ILE A 46 2.838 -1.913 4.360 1.00 0.00 C ATOM 758 C ILE A 46 3.418 -2.118 5.745 1.00 0.00 C ATOM 759 O ILE A 46 3.318 -3.196 6.336 1.00 0.00 O ATOM 760 CB ILE A 46 1.288 -1.747 4.416 1.00 0.00 C ATOM 761 CG1 ILE A 46 0.711 -1.651 2.999 1.00 0.00 C ATOM 762 CG2 ILE A 46 0.916 -0.500 5.196 1.00 0.00 C ATOM 763 CD1 ILE A 46 -0.805 -1.622 2.947 1.00 0.00 C ATOM 0 H ILE A 46 2.532 -3.689 3.342 1.00 0.00 H new ATOM 0 HA ILE A 46 3.236 -0.985 3.950 1.00 0.00 H new ATOM 0 HB ILE A 46 0.870 -2.620 4.917 1.00 0.00 H new ATOM 0 HG12 ILE A 46 1.097 -0.751 2.521 1.00 0.00 H new ATOM 0 HG13 ILE A 46 1.068 -2.500 2.415 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -0.169 -0.399 5.225 1.00 0.00 H new ATOM 0 HG22 ILE A 46 1.301 -0.579 6.213 1.00 0.00 H new ATOM 0 HG23 ILE A 46 1.349 0.375 4.711 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.132 -1.553 1.910 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.202 -2.534 3.393 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.172 -0.758 3.501 1.00 0.00 H new ATOM 775 N TYR A 47 4.062 -1.093 6.231 1.00 0.00 N ATOM 776 CA TYR A 47 4.656 -1.104 7.541 1.00 0.00 C ATOM 777 C TYR A 47 3.586 -0.842 8.594 1.00 0.00 C ATOM 778 O TYR A 47 3.731 -1.223 9.757 1.00 0.00 O ATOM 779 CB TYR A 47 5.772 -0.057 7.620 1.00 0.00 C ATOM 780 CG TYR A 47 7.126 -0.530 7.146 1.00 0.00 C ATOM 781 CD1 TYR A 47 7.888 0.260 6.300 1.00 0.00 C ATOM 782 CD2 TYR A 47 7.647 -1.757 7.540 1.00 0.00 C ATOM 783 CE1 TYR A 47 9.127 -0.151 5.860 1.00 0.00 C ATOM 784 CE2 TYR A 47 8.889 -2.173 7.099 1.00 0.00 C ATOM 785 CZ TYR A 47 9.621 -1.363 6.260 1.00 0.00 C ATOM 786 OH TYR A 47 10.854 -1.769 5.821 1.00 0.00 O ATOM 0 H TYR A 47 4.191 -0.217 5.724 1.00 0.00 H new ATOM 0 HA TYR A 47 5.095 -2.083 7.732 1.00 0.00 H new ATOM 0 HB2 TYR A 47 5.479 0.810 7.028 1.00 0.00 H new ATOM 0 HB3 TYR A 47 5.862 0.279 8.653 1.00 0.00 H new ATOM 0 HD1 TYR A 47 7.503 1.217 5.979 1.00 0.00 H new ATOM 0 HD2 TYR A 47 7.074 -2.393 8.199 1.00 0.00 H new ATOM 0 HE1 TYR A 47 9.706 0.480 5.202 1.00 0.00 H new ATOM 0 HE2 TYR A 47 9.283 -3.129 7.411 1.00 0.00 H new ATOM 0 HH TYR A 47 11.061 -2.651 6.196 1.00 0.00 H new