USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 374 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 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 0:sc= -3.3! USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 35 TYR OH : rot 180:sc= 0 USER MOD Single : B 37 TYR OH : rot 180:sc= -3.06! USER MOD Single : B 47 TYR OH : rot -179:sc= -0.1 USER MOD ----------------------------------------------------------------- ATOM 24 N TRP A 2 6.828 -4.203 4.182 1.00 0.00 N ATOM 25 CA TRP A 2 7.194 -3.153 5.117 1.00 0.00 C ATOM 26 C TRP A 2 7.184 -3.749 6.526 1.00 0.00 C ATOM 27 O TRP A 2 6.210 -4.384 6.928 1.00 0.00 O ATOM 28 CB TRP A 2 6.268 -1.944 4.972 1.00 0.00 C ATOM 29 CG TRP A 2 5.792 -1.692 3.540 1.00 0.00 C ATOM 30 CD1 TRP A 2 4.551 -1.410 3.121 1.00 0.00 C ATOM 31 CD2 TRP A 2 6.605 -1.710 2.348 1.00 0.00 C ATOM 32 NE1 TRP A 2 4.504 -1.246 1.752 1.00 0.00 N ATOM 33 CE2 TRP A 2 5.793 -1.434 1.267 1.00 0.00 C ATOM 34 CE3 TRP A 2 7.981 -1.952 2.189 1.00 0.00 C ATOM 35 CZ2 TRP A 2 6.265 -1.374 -0.050 1.00 0.00 C ATOM 36 CZ3 TRP A 2 8.436 -1.888 0.867 1.00 0.00 C ATOM 37 CH2 TRP A 2 7.632 -1.612 -0.233 1.00 0.00 C ATOM 0 HA TRP A 2 8.196 -2.780 4.905 1.00 0.00 H new ATOM 0 HB2 TRP A 2 5.398 -2.087 5.613 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.788 -1.056 5.333 1.00 0.00 H new ATOM 0 HD1 TRP A 2 3.695 -1.322 3.773 1.00 0.00 H new ATOM 0 HE1 TRP A 2 3.676 -1.027 1.198 1.00 0.00 H new ATOM 0 HE3 TRP A 2 8.635 -2.170 3.021 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.609 -1.156 -0.880 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 9.486 -2.066 0.689 1.00 0.00 H new ATOM 0 HH2 TRP A 2 8.060 -1.581 -1.224 1.00 0.00 H new ATOM 48 N CYS A 3 8.278 -3.524 7.237 1.00 0.00 N ATOM 49 CA CYS A 3 8.407 -4.031 8.593 1.00 0.00 C ATOM 50 C CYS A 3 8.840 -2.876 9.498 1.00 0.00 C ATOM 51 O CYS A 3 9.166 -1.792 9.016 1.00 0.00 O ATOM 52 CB CYS A 3 9.380 -5.209 8.666 1.00 0.00 C ATOM 53 SG CYS A 3 8.614 -6.854 8.428 1.00 0.00 S ATOM 0 H CYS A 3 9.084 -2.997 6.900 1.00 0.00 H new ATOM 0 HA CYS A 3 7.446 -4.417 8.933 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.153 -5.071 7.910 1.00 0.00 H new ATOM 0 HB3 CYS A 3 9.877 -5.192 9.636 1.00 0.00 H new ATOM 58 N VAL A 4 8.831 -3.148 10.795 1.00 0.00 N ATOM 59 CA VAL A 4 9.219 -2.145 11.773 1.00 0.00 C ATOM 60 C VAL A 4 9.827 -2.838 12.993 1.00 0.00 C ATOM 61 O VAL A 4 9.179 -3.669 13.627 1.00 0.00 O ATOM 62 CB VAL A 4 8.018 -1.263 12.122 1.00 0.00 C ATOM 63 CG1 VAL A 4 7.177 -0.965 10.880 1.00 0.00 C ATOM 64 CG2 VAL A 4 7.167 -1.906 13.219 1.00 0.00 C ATOM 0 H VAL A 4 8.561 -4.048 11.191 1.00 0.00 H new ATOM 0 HA VAL A 4 9.982 -1.484 11.361 1.00 0.00 H new ATOM 0 HB VAL A 4 8.398 -0.315 12.504 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.330 -0.337 11.156 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.789 -0.446 10.142 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.812 -1.900 10.455 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.320 -1.259 13.449 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.802 -2.874 12.876 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.772 -2.043 14.115 1.00 0.00 H new ATOM 74 N TYR A 5 11.066 -2.469 13.287 1.00 0.00 N ATOM 75 CA TYR A 5 11.769 -3.045 14.420 1.00 0.00 C ATOM 76 C TYR A 5 12.067 -1.981 15.479 1.00 0.00 C ATOM 77 O TYR A 5 12.587 -0.913 15.161 1.00 0.00 O ATOM 78 CB TYR A 5 13.091 -3.582 13.868 1.00 0.00 C ATOM 79 CG TYR A 5 13.022 -5.034 13.392 1.00 0.00 C ATOM 80 CD1 TYR A 5 12.366 -5.980 14.153 1.00 0.00 C ATOM 81 CD2 TYR A 5 13.617 -5.399 12.201 1.00 0.00 C ATOM 82 CE1 TYR A 5 12.301 -7.347 13.705 1.00 0.00 C ATOM 83 CE2 TYR A 5 13.552 -6.766 11.753 1.00 0.00 C ATOM 84 CZ TYR A 5 12.898 -7.672 12.527 1.00 0.00 C ATOM 85 OH TYR A 5 12.837 -8.963 12.104 1.00 0.00 O ATOM 0 H TYR A 5 11.600 -1.778 12.760 1.00 0.00 H new ATOM 0 HA TYR A 5 11.166 -3.822 14.891 1.00 0.00 H new ATOM 0 HB2 TYR A 5 13.408 -2.953 13.037 1.00 0.00 H new ATOM 0 HB3 TYR A 5 13.856 -3.499 14.640 1.00 0.00 H new ATOM 0 HD1 TYR A 5 11.901 -5.695 15.085 1.00 0.00 H new ATOM 0 HD2 TYR A 5 14.131 -4.659 11.605 1.00 0.00 H new ATOM 0 HE1 TYR A 5 11.790 -8.097 14.291 1.00 0.00 H new ATOM 0 HE2 TYR A 5 14.013 -7.065 10.823 1.00 0.00 H new ATOM 0 HH TYR A 5 13.305 -9.049 11.247 1.00 0.00 H new ATOM 95 N ALA A 6 11.724 -2.310 16.715 1.00 0.00 N ATOM 96 CA ALA A 6 11.948 -1.396 17.822 1.00 0.00 C ATOM 97 C ALA A 6 12.752 -2.108 18.912 1.00 0.00 C ATOM 98 O ALA A 6 12.577 -3.305 19.135 1.00 0.00 O ATOM 99 CB ALA A 6 10.604 -0.876 18.336 1.00 0.00 C ATOM 0 H ALA A 6 11.292 -3.197 16.975 1.00 0.00 H new ATOM 0 HA ALA A 6 12.528 -0.533 17.495 1.00 0.00 H new ATOM 0 HB1 ALA A 6 10.773 -0.190 19.166 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.085 -0.353 17.533 1.00 0.00 H new ATOM 0 HB3 ALA A 6 9.995 -1.714 18.675 1.00 0.00 H new ATOM 105 N TYR A 7 13.617 -1.342 19.560 1.00 0.00 N ATOM 106 CA TYR A 7 14.449 -1.885 20.620 1.00 0.00 C ATOM 107 C TYR A 7 14.554 -0.906 21.791 1.00 0.00 C ATOM 108 O TYR A 7 15.148 0.163 21.660 1.00 0.00 O ATOM 109 CB TYR A 7 15.838 -2.080 20.009 1.00 0.00 C ATOM 110 CG TYR A 7 16.871 -2.656 20.980 1.00 0.00 C ATOM 111 CD1 TYR A 7 17.386 -1.866 21.988 1.00 0.00 C ATOM 112 CD2 TYR A 7 17.287 -3.965 20.849 1.00 0.00 C ATOM 113 CE1 TYR A 7 18.357 -2.407 22.902 1.00 0.00 C ATOM 114 CE2 TYR A 7 18.259 -4.507 21.763 1.00 0.00 C ATOM 115 CZ TYR A 7 18.746 -3.701 22.744 1.00 0.00 C ATOM 116 OH TYR A 7 19.664 -4.212 23.608 1.00 0.00 O ATOM 0 H TYR A 7 13.760 -0.350 19.371 1.00 0.00 H new ATOM 0 HA TYR A 7 14.026 -2.814 21.001 1.00 0.00 H new ATOM 0 HB2 TYR A 7 15.755 -2.743 19.148 1.00 0.00 H new ATOM 0 HB3 TYR A 7 16.198 -1.120 19.639 1.00 0.00 H new ATOM 0 HD1 TYR A 7 17.060 -0.841 22.091 1.00 0.00 H new ATOM 0 HD2 TYR A 7 16.884 -4.583 20.061 1.00 0.00 H new ATOM 0 HE1 TYR A 7 18.767 -1.800 23.695 1.00 0.00 H new ATOM 0 HE2 TYR A 7 18.593 -5.530 21.671 1.00 0.00 H new ATOM 0 HH TYR A 7 19.923 -3.523 24.255 1.00 0.00 H new ATOM 126 N VAL A 8 13.968 -1.306 22.910 1.00 0.00 N ATOM 127 CA VAL A 8 13.987 -0.477 24.103 1.00 0.00 C ATOM 128 C VAL A 8 14.910 -1.112 25.145 1.00 0.00 C ATOM 129 O VAL A 8 14.923 -2.331 25.306 1.00 0.00 O ATOM 130 CB VAL A 8 12.562 -0.264 24.616 1.00 0.00 C ATOM 131 CG1 VAL A 8 12.560 0.566 25.902 1.00 0.00 C ATOM 132 CG2 VAL A 8 11.684 0.383 23.544 1.00 0.00 C ATOM 0 H VAL A 8 13.477 -2.194 23.016 1.00 0.00 H new ATOM 0 HA VAL A 8 14.386 0.511 23.875 1.00 0.00 H new ATOM 0 HB VAL A 8 12.140 -1.242 24.848 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.535 0.703 26.245 1.00 0.00 H new ATOM 0 HG12 VAL A 8 13.134 0.048 26.670 1.00 0.00 H new ATOM 0 HG13 VAL A 8 13.010 1.539 25.707 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.676 0.523 23.935 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.103 1.350 23.265 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.646 -0.262 22.666 1.00 0.00 H new ATOM 142 N ARG A 9 15.659 -0.257 25.826 1.00 0.00 N ATOM 143 CA ARG A 9 16.582 -0.720 26.848 1.00 0.00 C ATOM 144 C ARG A 9 16.772 0.357 27.918 1.00 0.00 C ATOM 145 O ARG A 9 17.375 1.397 27.657 1.00 0.00 O ATOM 146 CB ARG A 9 17.942 -1.074 26.243 1.00 0.00 C ATOM 147 CG ARG A 9 19.059 -0.916 27.276 1.00 0.00 C ATOM 148 CD ARG A 9 20.351 -1.577 26.791 1.00 0.00 C ATOM 149 NE ARG A 9 21.064 -2.192 27.932 1.00 0.00 N ATOM 150 CZ ARG A 9 21.579 -1.496 28.968 1.00 0.00 C ATOM 151 NH1 ARG A 9 21.464 -0.152 29.014 1.00 0.00 N ATOM 152 NH2 ARG A 9 22.196 -2.149 29.934 1.00 0.00 N ATOM 0 H ARG A 9 15.645 0.754 25.690 1.00 0.00 H new ATOM 0 HA ARG A 9 16.155 -1.615 27.300 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.924 -2.100 25.875 1.00 0.00 H new ATOM 0 HB3 ARG A 9 18.141 -0.431 25.386 1.00 0.00 H new ATOM 0 HG2 ARG A 9 19.237 0.143 27.466 1.00 0.00 H new ATOM 0 HG3 ARG A 9 18.751 -1.362 28.222 1.00 0.00 H new ATOM 0 HD2 ARG A 9 20.122 -2.336 26.043 1.00 0.00 H new ATOM 0 HD3 ARG A 9 20.989 -0.836 26.309 1.00 0.00 H new ATOM 0 HE ARG A 9 21.173 -3.206 27.936 1.00 0.00 H new ATOM 0 HH11 ARG A 9 20.985 0.345 28.263 1.00 0.00 H new ATOM 0 HH12 ARG A 9 21.856 0.367 29.800 1.00 0.00 H new ATOM 0 HH21 ARG A 9 22.278 -3.165 29.891 1.00 0.00 H new ATOM 0 HH22 ARG A 9 22.591 -1.638 30.724 1.00 0.00 H new ATOM 165 N ILE A 10 16.247 0.071 29.100 1.00 0.00 N ATOM 166 CA ILE A 10 16.351 1.002 30.211 1.00 0.00 C ATOM 167 C ILE A 10 16.585 0.221 31.505 1.00 0.00 C ATOM 168 O ILE A 10 16.157 -0.925 31.629 1.00 0.00 O ATOM 169 CB ILE A 10 15.127 1.919 30.258 1.00 0.00 C ATOM 170 CG1 ILE A 10 14.523 2.100 28.864 1.00 0.00 C ATOM 171 CG2 ILE A 10 15.471 3.259 30.913 1.00 0.00 C ATOM 172 CD1 ILE A 10 13.324 3.050 28.905 1.00 0.00 C ATOM 0 H ILE A 10 15.748 -0.793 29.313 1.00 0.00 H new ATOM 0 HA ILE A 10 17.209 1.661 30.077 1.00 0.00 H new ATOM 0 HB ILE A 10 14.367 1.443 30.878 1.00 0.00 H new ATOM 0 HG12 ILE A 10 15.279 2.492 28.184 1.00 0.00 H new ATOM 0 HG13 ILE A 10 14.212 1.132 28.470 1.00 0.00 H new ATOM 0 HG21 ILE A 10 14.584 3.892 30.934 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.818 3.087 31.932 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.256 3.753 30.340 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.913 3.161 27.901 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.560 2.643 29.567 1.00 0.00 H new ATOM 0 HD13 ILE A 10 13.644 4.024 29.276 1.00 0.00 H new ATOM 184 N ARG A 11 17.265 0.873 32.438 1.00 0.00 N ATOM 185 CA ARG A 11 17.560 0.254 33.719 1.00 0.00 C ATOM 186 C ARG A 11 18.337 -1.048 33.512 1.00 0.00 C ATOM 187 O ARG A 11 19.566 -1.058 33.570 1.00 0.00 O ATOM 188 CB ARG A 11 16.277 -0.044 34.496 1.00 0.00 C ATOM 189 CG ARG A 11 15.831 1.175 35.305 1.00 0.00 C ATOM 190 CD ARG A 11 14.571 1.802 34.704 1.00 0.00 C ATOM 191 NE ARG A 11 14.060 2.867 35.595 1.00 0.00 N ATOM 192 CZ ARG A 11 12.977 3.626 35.324 1.00 0.00 C ATOM 193 NH1 ARG A 11 12.281 3.444 34.181 1.00 0.00 N ATOM 194 NH2 ARG A 11 12.610 4.550 36.192 1.00 0.00 N ATOM 0 H ARG A 11 17.620 1.823 32.332 1.00 0.00 H new ATOM 0 HA ARG A 11 18.164 0.955 34.295 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.487 -0.334 33.803 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.441 -0.889 35.165 1.00 0.00 H new ATOM 0 HG2 ARG A 11 15.638 0.880 36.337 1.00 0.00 H new ATOM 0 HG3 ARG A 11 16.633 1.913 35.329 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.795 2.216 33.721 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.807 1.038 34.562 1.00 0.00 H new ATOM 0 HE ARG A 11 14.557 3.038 36.469 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.572 2.729 33.515 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.464 4.022 33.984 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.142 4.682 37.052 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.794 5.132 36.003 1.00 0.00 H new ATOM 207 N GLY A 12 17.589 -2.115 33.275 1.00 0.00 N ATOM 208 CA GLY A 12 18.191 -3.420 33.059 1.00 0.00 C ATOM 209 C GLY A 12 17.203 -4.377 32.391 1.00 0.00 C ATOM 210 O GLY A 12 17.304 -5.592 32.552 1.00 0.00 O ATOM 0 H GLY A 12 16.570 -2.103 33.228 1.00 0.00 H new ATOM 0 HA2 GLY A 12 19.079 -3.316 32.436 1.00 0.00 H new ATOM 0 HA3 GLY A 12 18.517 -3.836 34.012 1.00 0.00 H new ATOM 214 N VAL A 13 16.268 -3.793 31.655 1.00 0.00 N ATOM 215 CA VAL A 13 15.262 -4.579 30.962 1.00 0.00 C ATOM 216 C VAL A 13 15.301 -4.248 29.469 1.00 0.00 C ATOM 217 O VAL A 13 15.213 -3.082 29.086 1.00 0.00 O ATOM 218 CB VAL A 13 13.888 -4.342 31.591 1.00 0.00 C ATOM 219 CG1 VAL A 13 12.831 -5.249 30.957 1.00 0.00 C ATOM 220 CG2 VAL A 13 13.938 -4.536 33.108 1.00 0.00 C ATOM 0 H VAL A 13 16.186 -2.785 31.524 1.00 0.00 H new ATOM 0 HA VAL A 13 15.472 -5.644 31.064 1.00 0.00 H new ATOM 0 HB VAL A 13 13.604 -3.308 31.395 1.00 0.00 H new ATOM 0 HG11 VAL A 13 11.863 -5.060 31.422 1.00 0.00 H new ATOM 0 HG12 VAL A 13 12.767 -5.041 29.889 1.00 0.00 H new ATOM 0 HG13 VAL A 13 13.109 -6.292 31.108 1.00 0.00 H new ATOM 0 HG21 VAL A 13 12.948 -4.361 33.530 1.00 0.00 H new ATOM 0 HG22 VAL A 13 14.255 -5.554 33.334 1.00 0.00 H new ATOM 0 HG23 VAL A 13 14.647 -3.831 33.542 1.00 0.00 H new ATOM 230 N LEU A 14 15.434 -5.294 28.666 1.00 0.00 N ATOM 231 CA LEU A 14 15.486 -5.128 27.224 1.00 0.00 C ATOM 232 C LEU A 14 14.121 -5.474 26.625 1.00 0.00 C ATOM 233 O LEU A 14 13.700 -6.629 26.657 1.00 0.00 O ATOM 234 CB LEU A 14 16.640 -5.940 26.632 1.00 0.00 C ATOM 235 CG LEU A 14 16.785 -5.889 25.110 1.00 0.00 C ATOM 236 CD1 LEU A 14 16.248 -4.570 24.552 1.00 0.00 C ATOM 237 CD2 LEU A 14 18.233 -6.144 24.688 1.00 0.00 C ATOM 0 H LEU A 14 15.507 -6.259 28.987 1.00 0.00 H new ATOM 0 HA LEU A 14 15.693 -4.089 26.968 1.00 0.00 H new ATOM 0 HB2 LEU A 14 17.571 -5.589 27.078 1.00 0.00 H new ATOM 0 HB3 LEU A 14 16.516 -6.981 26.931 1.00 0.00 H new ATOM 0 HG LEU A 14 16.180 -6.689 24.682 1.00 0.00 H new ATOM 0 HD11 LEU A 14 16.363 -4.560 23.468 1.00 0.00 H new ATOM 0 HD12 LEU A 14 15.193 -4.470 24.806 1.00 0.00 H new ATOM 0 HD13 LEU A 14 16.805 -3.739 24.984 1.00 0.00 H new ATOM 0 HD21 LEU A 14 18.308 -6.102 23.601 1.00 0.00 H new ATOM 0 HD22 LEU A 14 18.879 -5.383 25.126 1.00 0.00 H new ATOM 0 HD23 LEU A 14 18.545 -7.129 25.036 1.00 0.00 H new ATOM 249 N VAL A 15 13.467 -4.451 26.094 1.00 0.00 N ATOM 250 CA VAL A 15 12.158 -4.632 25.490 1.00 0.00 C ATOM 251 C VAL A 15 12.258 -4.382 23.984 1.00 0.00 C ATOM 252 O VAL A 15 12.138 -3.245 23.530 1.00 0.00 O ATOM 253 CB VAL A 15 11.134 -3.728 26.179 1.00 0.00 C ATOM 254 CG1 VAL A 15 9.720 -4.296 26.038 1.00 0.00 C ATOM 255 CG2 VAL A 15 11.494 -3.514 27.651 1.00 0.00 C ATOM 0 H VAL A 15 13.819 -3.494 26.070 1.00 0.00 H new ATOM 0 HA VAL A 15 11.812 -5.656 25.628 1.00 0.00 H new ATOM 0 HB VAL A 15 11.157 -2.757 25.684 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.011 -3.635 26.536 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.463 -4.374 24.982 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.678 -5.284 26.496 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.750 -2.868 28.117 1.00 0.00 H new ATOM 0 HG22 VAL A 15 11.513 -4.475 28.164 1.00 0.00 H new ATOM 0 HG23 VAL A 15 12.476 -3.046 27.721 1.00 0.00 H new ATOM 265 N ARG A 16 12.476 -5.463 23.250 1.00 0.00 N ATOM 266 CA ARG A 16 12.594 -5.376 21.804 1.00 0.00 C ATOM 267 C ARG A 16 11.238 -5.640 21.145 1.00 0.00 C ATOM 268 O ARG A 16 10.741 -6.764 21.169 1.00 0.00 O ATOM 269 CB ARG A 16 13.616 -6.382 21.272 1.00 0.00 C ATOM 270 CG ARG A 16 15.013 -6.088 21.825 1.00 0.00 C ATOM 271 CD ARG A 16 16.054 -7.024 21.208 1.00 0.00 C ATOM 272 NE ARG A 16 15.405 -8.276 20.757 1.00 0.00 N ATOM 273 CZ ARG A 16 14.871 -8.451 19.530 1.00 0.00 C ATOM 274 NH1 ARG A 16 14.903 -7.454 18.620 1.00 0.00 N ATOM 275 NH2 ARG A 16 14.316 -9.611 19.233 1.00 0.00 N ATOM 0 H ARG A 16 12.574 -6.405 23.630 1.00 0.00 H new ATOM 0 HA ARG A 16 12.932 -4.369 21.559 1.00 0.00 H new ATOM 0 HB2 ARG A 16 13.316 -7.392 21.550 1.00 0.00 H new ATOM 0 HB3 ARG A 16 13.636 -6.344 20.183 1.00 0.00 H new ATOM 0 HG2 ARG A 16 15.280 -5.052 21.616 1.00 0.00 H new ATOM 0 HG3 ARG A 16 15.011 -6.204 22.909 1.00 0.00 H new ATOM 0 HD2 ARG A 16 16.542 -6.534 20.366 1.00 0.00 H new ATOM 0 HD3 ARG A 16 16.831 -7.250 21.939 1.00 0.00 H new ATOM 0 HE ARG A 16 15.359 -9.055 21.414 1.00 0.00 H new ATOM 0 HH11 ARG A 16 15.333 -6.560 18.858 1.00 0.00 H new ATOM 0 HH12 ARG A 16 14.497 -7.595 17.695 1.00 0.00 H new ATOM 0 HH21 ARG A 16 14.295 -10.359 19.926 1.00 0.00 H new ATOM 0 HH22 ARG A 16 13.908 -9.760 18.310 1.00 0.00 H new ATOM 288 N TYR A 17 10.680 -4.584 20.571 1.00 0.00 N ATOM 289 CA TYR A 17 9.392 -4.687 19.906 1.00 0.00 C ATOM 290 C TYR A 17 9.567 -4.895 18.401 1.00 0.00 C ATOM 291 O TYR A 17 10.620 -4.584 17.846 1.00 0.00 O ATOM 292 CB TYR A 17 8.685 -3.352 20.146 1.00 0.00 C ATOM 293 CG TYR A 17 7.160 -3.458 20.216 1.00 0.00 C ATOM 294 CD1 TYR A 17 6.563 -4.118 21.271 1.00 0.00 C ATOM 295 CD2 TYR A 17 6.383 -2.895 19.225 1.00 0.00 C ATOM 296 CE1 TYR A 17 5.128 -4.219 21.337 1.00 0.00 C ATOM 297 CE2 TYR A 17 4.948 -2.995 19.291 1.00 0.00 C ATOM 298 CZ TYR A 17 4.391 -3.652 20.344 1.00 0.00 C ATOM 299 OH TYR A 17 3.036 -3.746 20.406 1.00 0.00 O ATOM 0 H TYR A 17 11.096 -3.653 20.553 1.00 0.00 H new ATOM 0 HA TYR A 17 8.827 -5.535 20.294 1.00 0.00 H new ATOM 0 HB2 TYR A 17 9.052 -2.921 21.077 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.954 -2.661 19.347 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.172 -4.559 22.047 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.851 -2.379 18.400 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.648 -4.733 22.156 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.328 -2.558 18.522 1.00 0.00 H new ATOM 0 HH TYR A 17 2.641 -3.295 19.631 1.00 0.00 H new ATOM 309 N ARG A 18 8.520 -5.421 17.782 1.00 0.00 N ATOM 310 CA ARG A 18 8.545 -5.674 16.352 1.00 0.00 C ATOM 311 C ARG A 18 7.132 -5.582 15.772 1.00 0.00 C ATOM 312 O ARG A 18 6.151 -5.582 16.514 1.00 0.00 O ATOM 313 CB ARG A 18 9.124 -7.056 16.047 1.00 0.00 C ATOM 314 CG ARG A 18 8.706 -8.073 17.111 1.00 0.00 C ATOM 315 CD ARG A 18 9.241 -9.467 16.778 1.00 0.00 C ATOM 316 NE ARG A 18 10.476 -9.733 17.549 1.00 0.00 N ATOM 317 CZ ARG A 18 10.506 -9.945 18.881 1.00 0.00 C ATOM 318 NH1 ARG A 18 9.366 -9.925 19.604 1.00 0.00 N ATOM 319 NH2 ARG A 18 11.666 -10.173 19.467 1.00 0.00 N ATOM 0 H ARG A 18 7.649 -5.679 18.245 1.00 0.00 H new ATOM 0 HA ARG A 18 9.181 -4.917 15.893 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.783 -7.389 15.067 1.00 0.00 H new ATOM 0 HB3 ARG A 18 10.211 -6.997 16.003 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.080 -7.759 18.086 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.619 -8.104 17.182 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.488 -10.220 17.011 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.446 -9.541 15.710 1.00 0.00 H new ATOM 0 HE ARG A 18 11.360 -9.758 17.041 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.473 -9.749 19.144 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.398 -10.086 20.611 1.00 0.00 H new ATOM 0 HH21 ARG A 18 12.523 -10.187 18.914 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.706 -10.335 20.473 1.00 0.00 H new ATOM 332 N ARG A 19 7.073 -5.504 14.450 1.00 0.00 N ATOM 333 CA ARG A 19 5.797 -5.412 13.762 1.00 0.00 C ATOM 334 C ARG A 19 6.014 -5.327 12.250 1.00 0.00 C ATOM 335 O ARG A 19 7.075 -4.905 11.794 1.00 0.00 O ATOM 336 CB ARG A 19 5.008 -4.186 14.227 1.00 0.00 C ATOM 337 CG ARG A 19 3.502 -4.436 14.135 1.00 0.00 C ATOM 338 CD ARG A 19 2.953 -3.986 12.779 1.00 0.00 C ATOM 339 NE ARG A 19 2.006 -2.863 12.964 1.00 0.00 N ATOM 340 CZ ARG A 19 1.055 -2.521 12.069 1.00 0.00 C ATOM 341 NH1 ARG A 19 0.916 -3.212 10.918 1.00 0.00 N ATOM 342 NH2 ARG A 19 0.263 -1.499 12.336 1.00 0.00 N ATOM 0 H ARG A 19 7.889 -5.503 13.838 1.00 0.00 H new ATOM 0 HA ARG A 19 5.226 -6.309 14.000 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.278 -3.944 15.255 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.275 -3.324 13.616 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.296 -5.496 14.281 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.991 -3.899 14.934 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.773 -3.678 12.130 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.451 -4.819 12.286 1.00 0.00 H new ATOM 0 HE ARG A 19 2.077 -2.314 13.821 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.532 -4.000 10.719 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.195 -2.946 10.248 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.375 -0.981 13.208 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.461 -1.227 11.671 1.00 0.00 H new ATOM 355 N CYS A 20 4.991 -5.736 11.514 1.00 0.00 N ATOM 356 CA CYS A 20 5.056 -5.711 10.062 1.00 0.00 C ATOM 357 C CYS A 20 3.641 -5.499 9.521 1.00 0.00 C ATOM 358 O CYS A 20 2.664 -5.638 10.255 1.00 0.00 O ATOM 359 CB CYS A 20 5.696 -6.984 9.504 1.00 0.00 C ATOM 360 SG CYS A 20 7.442 -7.242 9.990 1.00 0.00 S ATOM 0 H CYS A 20 4.112 -6.087 11.896 1.00 0.00 H new ATOM 0 HA CYS A 20 5.694 -4.889 9.737 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.111 -7.843 9.834 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.637 -6.957 8.416 1.00 0.00 H new ATOM 365 N TRP A 21 3.576 -5.165 8.240 1.00 0.00 N ATOM 366 CA TRP A 21 2.296 -4.933 7.592 1.00 0.00 C ATOM 367 C TRP A 21 1.957 -6.169 6.758 1.00 0.00 C ATOM 368 O TRP A 21 0.805 -6.369 6.377 1.00 0.00 O ATOM 369 CB TRP A 21 2.326 -3.645 6.767 1.00 0.00 C ATOM 370 CG TRP A 21 1.360 -3.643 5.580 1.00 0.00 C ATOM 371 CD1 TRP A 21 0.195 -2.991 5.466 1.00 0.00 C ATOM 372 CD2 TRP A 21 1.525 -4.357 4.337 1.00 0.00 C ATOM 373 NE1 TRP A 21 -0.401 -3.232 4.245 1.00 0.00 N ATOM 374 CE2 TRP A 21 0.433 -4.089 3.536 1.00 0.00 C ATOM 375 CE3 TRP A 21 2.561 -5.202 3.903 1.00 0.00 C ATOM 376 CZ2 TRP A 21 0.273 -4.626 2.253 1.00 0.00 C ATOM 377 CZ3 TRP A 21 2.386 -5.731 2.619 1.00 0.00 C ATOM 378 CH2 TRP A 21 1.294 -5.470 1.800 1.00 0.00 C ATOM 0 H TRP A 21 4.388 -5.050 7.634 1.00 0.00 H new ATOM 0 HA TRP A 21 1.509 -4.787 8.332 1.00 0.00 H new ATOM 0 HB2 TRP A 21 2.088 -2.803 7.418 1.00 0.00 H new ATOM 0 HB3 TRP A 21 3.339 -3.486 6.398 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.225 -2.357 6.233 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -1.290 -2.851 3.922 1.00 0.00 H new ATOM 0 HE3 TRP A 21 3.424 -5.426 4.512 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -0.591 -4.401 1.646 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 3.154 -6.388 2.238 1.00 0.00 H new ATOM 0 HH2 TRP A 21 1.233 -5.916 0.818 1.00 0.00 H new ATOM 390 N ARG B 31 7.738 0.295 3.751 1.00 0.00 N ATOM 391 CA ARG B 31 8.889 0.980 4.312 1.00 0.00 C ATOM 392 C ARG B 31 9.496 0.156 5.450 1.00 0.00 C ATOM 393 O ARG B 31 9.128 -1.001 5.646 1.00 0.00 O ATOM 394 CB ARG B 31 8.503 2.362 4.843 1.00 0.00 C ATOM 395 CG ARG B 31 7.830 3.199 3.754 1.00 0.00 C ATOM 396 CD ARG B 31 8.630 3.149 2.451 1.00 0.00 C ATOM 397 NE ARG B 31 8.567 4.460 1.767 1.00 0.00 N ATOM 398 CZ ARG B 31 8.711 4.627 0.435 1.00 0.00 C ATOM 399 NH1 ARG B 31 8.927 3.564 -0.369 1.00 0.00 N ATOM 400 NH2 ARG B 31 8.636 5.845 -0.069 1.00 0.00 N ATOM 0 HA ARG B 31 9.623 1.101 3.515 1.00 0.00 H new ATOM 0 HB2 ARG B 31 7.829 2.254 5.692 1.00 0.00 H new ATOM 0 HB3 ARG B 31 9.392 2.878 5.206 1.00 0.00 H new ATOM 0 HG2 ARG B 31 6.820 2.830 3.579 1.00 0.00 H new ATOM 0 HG3 ARG B 31 7.738 4.232 4.089 1.00 0.00 H new ATOM 0 HD2 ARG B 31 9.667 2.889 2.661 1.00 0.00 H new ATOM 0 HD3 ARG B 31 8.232 2.371 1.800 1.00 0.00 H new ATOM 0 HE ARG B 31 8.405 5.290 2.338 1.00 0.00 H new ATOM 0 HH11 ARG B 31 8.982 2.626 0.029 1.00 0.00 H new ATOM 0 HH12 ARG B 31 9.035 3.698 -1.374 1.00 0.00 H new ATOM 0 HH21 ARG B 31 8.472 6.642 0.546 1.00 0.00 H new ATOM 0 HH22 ARG B 31 8.743 5.989 -1.073 1.00 0.00 H new ATOM 413 N TRP B 32 10.414 0.784 6.169 1.00 0.00 N ATOM 414 CA TRP B 32 11.075 0.123 7.282 1.00 0.00 C ATOM 415 C TRP B 32 11.238 1.144 8.409 1.00 0.00 C ATOM 416 O TRP B 32 12.127 1.993 8.359 1.00 0.00 O ATOM 417 CB TRP B 32 12.402 -0.498 6.841 1.00 0.00 C ATOM 418 CG TRP B 32 12.285 -1.952 6.378 1.00 0.00 C ATOM 419 CD1 TRP B 32 12.106 -2.409 5.131 1.00 0.00 C ATOM 420 CD2 TRP B 32 12.348 -3.127 7.213 1.00 0.00 C ATOM 421 NE1 TRP B 32 12.049 -3.787 5.101 1.00 0.00 N ATOM 422 CE2 TRP B 32 12.201 -4.238 6.407 1.00 0.00 C ATOM 423 CE3 TRP B 32 12.524 -3.248 8.602 1.00 0.00 C ATOM 424 CZ2 TRP B 32 12.214 -5.549 6.899 1.00 0.00 C ATOM 425 CZ3 TRP B 32 12.535 -4.565 9.078 1.00 0.00 C ATOM 426 CH2 TRP B 32 12.388 -5.694 8.280 1.00 0.00 C ATOM 0 H TRP B 32 10.716 1.744 6.003 1.00 0.00 H new ATOM 0 HA TRP B 32 10.473 -0.708 7.650 1.00 0.00 H new ATOM 0 HB2 TRP B 32 12.819 0.099 6.030 1.00 0.00 H new ATOM 0 HB3 TRP B 32 13.108 -0.447 7.669 1.00 0.00 H new ATOM 0 HD1 TRP B 32 12.017 -1.778 4.259 1.00 0.00 H new ATOM 0 HE1 TRP B 32 11.919 -4.368 4.273 1.00 0.00 H new ATOM 0 HE3 TRP B 32 12.641 -2.393 9.251 1.00 0.00 H new ATOM 0 HZ2 TRP B 32 12.096 -6.402 6.248 1.00 0.00 H new ATOM 0 HZ3 TRP B 32 12.667 -4.714 10.139 1.00 0.00 H new ATOM 0 HH2 TRP B 32 12.408 -6.678 8.724 1.00 0.00 H new ATOM 437 N CYS B 33 10.365 1.029 9.399 1.00 0.00 N ATOM 438 CA CYS B 33 10.402 1.932 10.537 1.00 0.00 C ATOM 439 C CYS B 33 11.335 1.336 11.593 1.00 0.00 C ATOM 440 O CYS B 33 11.549 0.126 11.627 1.00 0.00 O ATOM 441 CB CYS B 33 9.002 2.194 11.096 1.00 0.00 C ATOM 442 SG CYS B 33 8.144 3.638 10.370 1.00 0.00 S ATOM 0 H CYS B 33 9.628 0.325 9.437 1.00 0.00 H new ATOM 0 HA CYS B 33 10.784 2.903 10.222 1.00 0.00 H new ATOM 0 HB2 CYS B 33 8.390 1.307 10.935 1.00 0.00 H new ATOM 0 HB3 CYS B 33 9.077 2.338 12.174 1.00 0.00 H new ATOM 447 N VAL B 34 11.867 2.215 12.430 1.00 0.00 N ATOM 448 CA VAL B 34 12.772 1.792 13.485 1.00 0.00 C ATOM 449 C VAL B 34 12.654 2.753 14.669 1.00 0.00 C ATOM 450 O VAL B 34 12.880 3.953 14.525 1.00 0.00 O ATOM 451 CB VAL B 34 14.198 1.688 12.939 1.00 0.00 C ATOM 452 CG1 VAL B 34 14.246 0.800 11.694 1.00 0.00 C ATOM 453 CG2 VAL B 34 14.775 3.074 12.646 1.00 0.00 C ATOM 0 H VAL B 34 11.688 3.219 12.399 1.00 0.00 H new ATOM 0 HA VAL B 34 12.502 0.799 13.845 1.00 0.00 H new ATOM 0 HB VAL B 34 14.817 1.222 13.706 1.00 0.00 H new ATOM 0 HG11 VAL B 34 15.271 0.743 11.327 1.00 0.00 H new ATOM 0 HG12 VAL B 34 13.895 -0.201 11.947 1.00 0.00 H new ATOM 0 HG13 VAL B 34 13.606 1.224 10.920 1.00 0.00 H new ATOM 0 HG21 VAL B 34 15.789 2.972 12.259 1.00 0.00 H new ATOM 0 HG22 VAL B 34 14.153 3.578 11.906 1.00 0.00 H new ATOM 0 HG23 VAL B 34 14.794 3.662 13.564 1.00 0.00 H new ATOM 463 N TYR B 35 12.299 2.189 15.814 1.00 0.00 N ATOM 464 CA TYR B 35 12.148 2.980 17.023 1.00 0.00 C ATOM 465 C TYR B 35 12.730 2.249 18.234 1.00 0.00 C ATOM 466 O TYR B 35 12.217 1.207 18.640 1.00 0.00 O ATOM 467 CB TYR B 35 10.642 3.158 17.225 1.00 0.00 C ATOM 468 CG TYR B 35 10.268 4.369 18.083 1.00 0.00 C ATOM 469 CD1 TYR B 35 10.085 5.603 17.492 1.00 0.00 C ATOM 470 CD2 TYR B 35 10.113 4.227 19.447 1.00 0.00 C ATOM 471 CE1 TYR B 35 9.732 6.742 18.299 1.00 0.00 C ATOM 472 CE2 TYR B 35 9.761 5.367 20.254 1.00 0.00 C ATOM 473 CZ TYR B 35 9.588 6.568 19.640 1.00 0.00 C ATOM 474 OH TYR B 35 9.256 7.644 20.402 1.00 0.00 O ATOM 0 H TYR B 35 12.112 1.193 15.930 1.00 0.00 H new ATOM 0 HA TYR B 35 12.673 3.931 16.927 1.00 0.00 H new ATOM 0 HB2 TYR B 35 10.164 3.255 16.250 1.00 0.00 H new ATOM 0 HB3 TYR B 35 10.239 2.258 17.690 1.00 0.00 H new ATOM 0 HD1 TYR B 35 10.207 5.714 16.425 1.00 0.00 H new ATOM 0 HD2 TYR B 35 10.256 3.261 19.909 1.00 0.00 H new ATOM 0 HE1 TYR B 35 9.585 7.713 17.849 1.00 0.00 H new ATOM 0 HE2 TYR B 35 9.637 5.270 21.323 1.00 0.00 H new ATOM 0 HH TYR B 35 9.186 7.371 21.341 1.00 0.00 H new ATOM 484 N ALA B 36 13.793 2.823 18.778 1.00 0.00 N ATOM 485 CA ALA B 36 14.450 2.239 19.935 1.00 0.00 C ATOM 486 C ALA B 36 14.640 3.314 21.006 1.00 0.00 C ATOM 487 O ALA B 36 14.776 4.495 20.688 1.00 0.00 O ATOM 488 CB ALA B 36 15.774 1.605 19.504 1.00 0.00 C ATOM 0 H ALA B 36 14.216 3.687 18.439 1.00 0.00 H new ATOM 0 HA ALA B 36 13.835 1.449 20.367 1.00 0.00 H new ATOM 0 HB1 ALA B 36 16.267 1.167 20.372 1.00 0.00 H new ATOM 0 HB2 ALA B 36 15.581 0.827 18.765 1.00 0.00 H new ATOM 0 HB3 ALA B 36 16.418 2.369 19.068 1.00 0.00 H new ATOM 494 N TYR B 37 14.643 2.868 22.254 1.00 0.00 N ATOM 495 CA TYR B 37 14.814 3.778 23.374 1.00 0.00 C ATOM 496 C TYR B 37 15.793 3.205 24.400 1.00 0.00 C ATOM 497 O TYR B 37 15.379 2.614 25.396 1.00 0.00 O ATOM 498 CB TYR B 37 13.435 3.912 24.022 1.00 0.00 C ATOM 499 CG TYR B 37 13.319 5.081 25.002 1.00 0.00 C ATOM 500 CD1 TYR B 37 13.792 4.949 26.292 1.00 0.00 C ATOM 501 CD2 TYR B 37 12.743 6.268 24.596 1.00 0.00 C ATOM 502 CE1 TYR B 37 13.683 6.050 27.214 1.00 0.00 C ATOM 503 CE2 TYR B 37 12.634 7.368 25.519 1.00 0.00 C ATOM 504 CZ TYR B 37 13.110 7.205 26.782 1.00 0.00 C ATOM 505 OH TYR B 37 13.007 8.244 27.654 1.00 0.00 O ATOM 0 H TYR B 37 14.530 1.888 22.514 1.00 0.00 H new ATOM 0 HA TYR B 37 15.211 4.735 23.035 1.00 0.00 H new ATOM 0 HB2 TYR B 37 12.687 4.033 23.238 1.00 0.00 H new ATOM 0 HB3 TYR B 37 13.200 2.986 24.547 1.00 0.00 H new ATOM 0 HD1 TYR B 37 14.243 4.021 26.610 1.00 0.00 H new ATOM 0 HD2 TYR B 37 12.374 6.372 23.586 1.00 0.00 H new ATOM 0 HE1 TYR B 37 14.048 5.960 28.226 1.00 0.00 H new ATOM 0 HE2 TYR B 37 12.184 8.302 25.215 1.00 0.00 H new ATOM 0 HH TYR B 37 12.578 9.004 27.208 1.00 0.00 H new ATOM 515 N VAL B 38 17.074 3.401 24.123 1.00 0.00 N ATOM 516 CA VAL B 38 18.115 2.912 25.010 1.00 0.00 C ATOM 517 C VAL B 38 18.665 4.077 25.836 1.00 0.00 C ATOM 518 O VAL B 38 18.838 5.180 25.320 1.00 0.00 O ATOM 519 CB VAL B 38 19.195 2.190 24.202 1.00 0.00 C ATOM 520 CG1 VAL B 38 20.355 1.756 25.100 1.00 0.00 C ATOM 521 CG2 VAL B 38 18.608 0.994 23.448 1.00 0.00 C ATOM 0 H VAL B 38 17.414 3.892 23.296 1.00 0.00 H new ATOM 0 HA VAL B 38 17.708 2.181 25.709 1.00 0.00 H new ATOM 0 HB VAL B 38 19.587 2.892 23.465 1.00 0.00 H new ATOM 0 HG11 VAL B 38 21.108 1.245 24.500 1.00 0.00 H new ATOM 0 HG12 VAL B 38 20.799 2.633 25.570 1.00 0.00 H new ATOM 0 HG13 VAL B 38 19.985 1.080 25.871 1.00 0.00 H new ATOM 0 HG21 VAL B 38 19.396 0.498 22.882 1.00 0.00 H new ATOM 0 HG22 VAL B 38 18.176 0.291 24.160 1.00 0.00 H new ATOM 0 HG23 VAL B 38 17.833 1.340 22.764 1.00 0.00 H new ATOM 531 N ARG B 39 18.925 3.791 27.103 1.00 0.00 N ATOM 532 CA ARG B 39 19.452 4.802 28.005 1.00 0.00 C ATOM 533 C ARG B 39 20.581 4.217 28.855 1.00 0.00 C ATOM 534 O ARG B 39 20.473 3.098 29.353 1.00 0.00 O ATOM 535 CB ARG B 39 18.356 5.343 28.926 1.00 0.00 C ATOM 536 CG ARG B 39 18.716 6.736 29.446 1.00 0.00 C ATOM 537 CD ARG B 39 17.656 7.247 30.424 1.00 0.00 C ATOM 538 NE ARG B 39 18.253 7.437 31.765 1.00 0.00 N ATOM 539 CZ ARG B 39 17.756 8.269 32.704 1.00 0.00 C ATOM 540 NH1 ARG B 39 16.646 8.996 32.456 1.00 0.00 N ATOM 541 NH2 ARG B 39 18.371 8.361 33.868 1.00 0.00 N ATOM 0 H ARG B 39 18.781 2.874 27.527 1.00 0.00 H new ATOM 0 HA ARG B 39 19.837 5.621 27.398 1.00 0.00 H new ATOM 0 HB2 ARG B 39 17.410 5.386 28.386 1.00 0.00 H new ATOM 0 HB3 ARG B 39 18.213 4.663 29.766 1.00 0.00 H new ATOM 0 HG2 ARG B 39 19.687 6.704 29.941 1.00 0.00 H new ATOM 0 HG3 ARG B 39 18.807 7.428 28.609 1.00 0.00 H new ATOM 0 HD2 ARG B 39 17.242 8.189 30.065 1.00 0.00 H new ATOM 0 HD3 ARG B 39 16.831 6.537 30.482 1.00 0.00 H new ATOM 0 HE ARG B 39 19.093 6.906 31.994 1.00 0.00 H new ATOM 0 HH11 ARG B 39 16.177 8.919 31.554 1.00 0.00 H new ATOM 0 HH12 ARG B 39 16.276 9.623 33.171 1.00 0.00 H new ATOM 0 HH21 ARG B 39 19.209 7.808 34.047 1.00 0.00 H new ATOM 0 HH22 ARG B 39 18.008 8.985 34.589 1.00 0.00 H new ATOM 554 N ILE B 40 21.640 5.002 28.996 1.00 0.00 N ATOM 555 CA ILE B 40 22.788 4.576 29.777 1.00 0.00 C ATOM 556 C ILE B 40 23.412 5.793 30.464 1.00 0.00 C ATOM 557 O ILE B 40 23.255 6.921 29.999 1.00 0.00 O ATOM 558 CB ILE B 40 23.770 3.793 28.904 1.00 0.00 C ATOM 559 CG1 ILE B 40 23.247 2.383 28.620 1.00 0.00 C ATOM 560 CG2 ILE B 40 25.166 3.771 29.531 1.00 0.00 C ATOM 561 CD1 ILE B 40 24.360 1.344 28.774 1.00 0.00 C ATOM 0 H ILE B 40 21.726 5.930 28.582 1.00 0.00 H new ATOM 0 HA ILE B 40 22.479 3.888 30.564 1.00 0.00 H new ATOM 0 HB ILE B 40 23.856 4.304 27.945 1.00 0.00 H new ATOM 0 HG12 ILE B 40 22.430 2.150 29.303 1.00 0.00 H new ATOM 0 HG13 ILE B 40 22.840 2.339 27.610 1.00 0.00 H new ATOM 0 HG21 ILE B 40 25.844 3.208 28.890 1.00 0.00 H new ATOM 0 HG22 ILE B 40 25.533 4.792 29.639 1.00 0.00 H new ATOM 0 HG23 ILE B 40 25.117 3.298 30.512 1.00 0.00 H new ATOM 0 HD11 ILE B 40 23.962 0.351 28.567 1.00 0.00 H new ATOM 0 HD12 ILE B 40 25.165 1.566 28.073 1.00 0.00 H new ATOM 0 HD13 ILE B 40 24.748 1.374 29.792 1.00 0.00 H new ATOM 573 N ARG B 41 24.106 5.523 31.560 1.00 0.00 N ATOM 574 CA ARG B 41 24.753 6.582 32.315 1.00 0.00 C ATOM 575 C ARG B 41 23.757 7.701 32.621 1.00 0.00 C ATOM 576 O ARG B 41 23.139 7.714 33.685 1.00 0.00 O ATOM 577 CB ARG B 41 25.941 7.162 31.544 1.00 0.00 C ATOM 578 CG ARG B 41 27.113 6.179 31.522 1.00 0.00 C ATOM 579 CD ARG B 41 27.811 6.128 32.883 1.00 0.00 C ATOM 580 NE ARG B 41 28.899 7.130 32.931 1.00 0.00 N ATOM 581 CZ ARG B 41 30.001 7.090 32.152 1.00 0.00 C ATOM 582 NH1 ARG B 41 30.170 6.094 31.256 1.00 0.00 N ATOM 583 NH2 ARG B 41 30.910 8.038 32.279 1.00 0.00 N ATOM 0 H ARG B 41 24.234 4.586 31.943 1.00 0.00 H new ATOM 0 HA ARG B 41 25.116 6.150 33.247 1.00 0.00 H new ATOM 0 HB2 ARG B 41 25.638 7.395 30.523 1.00 0.00 H new ATOM 0 HB3 ARG B 41 26.256 8.098 32.005 1.00 0.00 H new ATOM 0 HG2 ARG B 41 26.754 5.185 31.256 1.00 0.00 H new ATOM 0 HG3 ARG B 41 27.827 6.476 30.754 1.00 0.00 H new ATOM 0 HD2 ARG B 41 27.091 6.322 33.678 1.00 0.00 H new ATOM 0 HD3 ARG B 41 28.216 5.131 33.056 1.00 0.00 H new ATOM 0 HE ARG B 41 28.811 7.900 33.595 1.00 0.00 H new ATOM 0 HH11 ARG B 41 29.462 5.365 31.164 1.00 0.00 H new ATOM 0 HH12 ARG B 41 31.005 6.071 30.671 1.00 0.00 H new ATOM 0 HH21 ARG B 41 30.775 8.787 32.958 1.00 0.00 H new ATOM 0 HH22 ARG B 41 31.748 8.022 31.698 1.00 0.00 H new ATOM 596 N GLY B 42 23.631 8.615 31.670 1.00 0.00 N ATOM 597 CA GLY B 42 22.720 9.736 31.825 1.00 0.00 C ATOM 598 C GLY B 42 22.366 10.346 30.467 1.00 0.00 C ATOM 599 O GLY B 42 22.093 11.542 30.372 1.00 0.00 O ATOM 0 H GLY B 42 24.145 8.602 30.789 1.00 0.00 H new ATOM 0 HA2 GLY B 42 21.811 9.404 32.327 1.00 0.00 H new ATOM 0 HA3 GLY B 42 23.176 10.495 32.461 1.00 0.00 H new ATOM 603 N VAL B 43 22.383 9.497 29.450 1.00 0.00 N ATOM 604 CA VAL B 43 22.067 9.938 28.102 1.00 0.00 C ATOM 605 C VAL B 43 21.070 8.963 27.472 1.00 0.00 C ATOM 606 O VAL B 43 21.317 7.759 27.428 1.00 0.00 O ATOM 607 CB VAL B 43 23.353 10.088 27.286 1.00 0.00 C ATOM 608 CG1 VAL B 43 23.207 11.187 26.231 1.00 0.00 C ATOM 609 CG2 VAL B 43 24.552 10.357 28.197 1.00 0.00 C ATOM 0 H VAL B 43 22.611 8.506 29.532 1.00 0.00 H new ATOM 0 HA VAL B 43 21.594 10.920 28.122 1.00 0.00 H new ATOM 0 HB VAL B 43 23.533 9.147 26.766 1.00 0.00 H new ATOM 0 HG11 VAL B 43 24.134 11.273 25.665 1.00 0.00 H new ATOM 0 HG12 VAL B 43 22.391 10.935 25.554 1.00 0.00 H new ATOM 0 HG13 VAL B 43 22.992 12.136 26.722 1.00 0.00 H new ATOM 0 HG21 VAL B 43 25.453 10.459 27.592 1.00 0.00 H new ATOM 0 HG22 VAL B 43 24.384 11.277 28.757 1.00 0.00 H new ATOM 0 HG23 VAL B 43 24.674 9.526 28.892 1.00 0.00 H new ATOM 619 N LEU B 44 19.964 9.521 27.000 1.00 0.00 N ATOM 620 CA LEU B 44 18.929 8.716 26.375 1.00 0.00 C ATOM 621 C LEU B 44 19.055 8.822 24.854 1.00 0.00 C ATOM 622 O LEU B 44 18.916 9.906 24.290 1.00 0.00 O ATOM 623 CB LEU B 44 17.549 9.111 26.906 1.00 0.00 C ATOM 624 CG LEU B 44 16.384 8.957 25.927 1.00 0.00 C ATOM 625 CD1 LEU B 44 16.236 7.503 25.474 1.00 0.00 C ATOM 626 CD2 LEU B 44 15.087 9.505 26.527 1.00 0.00 C ATOM 0 H LEU B 44 19.763 10.520 27.038 1.00 0.00 H new ATOM 0 HA LEU B 44 19.056 7.665 26.634 1.00 0.00 H new ATOM 0 HB2 LEU B 44 17.336 8.510 27.790 1.00 0.00 H new ATOM 0 HB3 LEU B 44 17.590 10.151 27.230 1.00 0.00 H new ATOM 0 HG LEU B 44 16.604 9.550 25.039 1.00 0.00 H new ATOM 0 HD11 LEU B 44 15.401 7.422 24.779 1.00 0.00 H new ATOM 0 HD12 LEU B 44 17.152 7.181 24.979 1.00 0.00 H new ATOM 0 HD13 LEU B 44 16.049 6.869 26.341 1.00 0.00 H new ATOM 0 HD21 LEU B 44 14.275 9.383 25.810 1.00 0.00 H new ATOM 0 HD22 LEU B 44 14.850 8.960 27.441 1.00 0.00 H new ATOM 0 HD23 LEU B 44 15.211 10.563 26.758 1.00 0.00 H new ATOM 638 N VAL B 45 19.318 7.681 24.233 1.00 0.00 N ATOM 639 CA VAL B 45 19.465 7.632 22.789 1.00 0.00 C ATOM 640 C VAL B 45 18.179 7.081 22.168 1.00 0.00 C ATOM 641 O VAL B 45 17.911 5.884 22.248 1.00 0.00 O ATOM 642 CB VAL B 45 20.705 6.817 22.416 1.00 0.00 C ATOM 643 CG1 VAL B 45 21.163 7.136 20.991 1.00 0.00 C ATOM 644 CG2 VAL B 45 21.836 7.050 23.420 1.00 0.00 C ATOM 0 H VAL B 45 19.433 6.784 24.704 1.00 0.00 H new ATOM 0 HA VAL B 45 19.618 8.634 22.387 1.00 0.00 H new ATOM 0 HB VAL B 45 20.436 5.761 22.453 1.00 0.00 H new ATOM 0 HG11 VAL B 45 22.046 6.543 20.751 1.00 0.00 H new ATOM 0 HG12 VAL B 45 20.364 6.896 20.290 1.00 0.00 H new ATOM 0 HG13 VAL B 45 21.406 8.196 20.916 1.00 0.00 H new ATOM 0 HG21 VAL B 45 22.706 6.459 23.132 1.00 0.00 H new ATOM 0 HG22 VAL B 45 22.102 8.107 23.429 1.00 0.00 H new ATOM 0 HG23 VAL B 45 21.507 6.750 24.415 1.00 0.00 H new ATOM 654 N ARG B 46 17.419 7.982 21.563 1.00 0.00 N ATOM 655 CA ARG B 46 16.168 7.602 20.929 1.00 0.00 C ATOM 656 C ARG B 46 16.305 7.661 19.407 1.00 0.00 C ATOM 657 O ARG B 46 16.512 8.733 18.840 1.00 0.00 O ATOM 658 CB ARG B 46 15.026 8.521 21.368 1.00 0.00 C ATOM 659 CG ARG B 46 14.979 8.648 22.892 1.00 0.00 C ATOM 660 CD ARG B 46 13.900 9.642 23.326 1.00 0.00 C ATOM 661 NE ARG B 46 13.650 10.621 22.245 1.00 0.00 N ATOM 662 CZ ARG B 46 12.773 10.427 21.237 1.00 0.00 C ATOM 663 NH1 ARG B 46 12.056 9.287 21.162 1.00 0.00 N ATOM 664 NH2 ARG B 46 12.629 11.370 20.324 1.00 0.00 N ATOM 0 H ARG B 46 17.646 8.974 21.498 1.00 0.00 H new ATOM 0 HA ARG B 46 15.937 6.582 21.237 1.00 0.00 H new ATOM 0 HB2 ARG B 46 15.156 9.507 20.921 1.00 0.00 H new ATOM 0 HB3 ARG B 46 14.077 8.128 21.003 1.00 0.00 H new ATOM 0 HG2 ARG B 46 14.780 7.673 23.336 1.00 0.00 H new ATOM 0 HG3 ARG B 46 15.950 8.975 23.263 1.00 0.00 H new ATOM 0 HD2 ARG B 46 12.979 9.110 23.566 1.00 0.00 H new ATOM 0 HD3 ARG B 46 14.214 10.160 24.232 1.00 0.00 H new ATOM 0 HE ARG B 46 14.173 11.497 22.262 1.00 0.00 H new ATOM 0 HH11 ARG B 46 12.174 8.563 21.870 1.00 0.00 H new ATOM 0 HH12 ARG B 46 11.396 9.149 20.397 1.00 0.00 H new ATOM 0 HH21 ARG B 46 13.176 12.229 20.387 1.00 0.00 H new ATOM 0 HH22 ARG B 46 11.971 11.240 19.556 1.00 0.00 H new ATOM 677 N TYR B 47 16.184 6.496 18.788 1.00 0.00 N ATOM 678 CA TYR B 47 16.292 6.402 17.342 1.00 0.00 C ATOM 679 C TYR B 47 14.909 6.325 16.693 1.00 0.00 C ATOM 680 O TYR B 47 14.035 5.601 17.168 1.00 0.00 O ATOM 681 CB TYR B 47 17.047 5.101 17.059 1.00 0.00 C ATOM 682 CG TYR B 47 17.240 4.805 15.571 1.00 0.00 C ATOM 683 CD1 TYR B 47 17.385 5.843 14.673 1.00 0.00 C ATOM 684 CD2 TYR B 47 17.268 3.499 15.125 1.00 0.00 C ATOM 685 CE1 TYR B 47 17.566 5.564 13.272 1.00 0.00 C ATOM 686 CE2 TYR B 47 17.449 3.220 13.724 1.00 0.00 C ATOM 687 CZ TYR B 47 17.589 4.266 12.867 1.00 0.00 C ATOM 688 OH TYR B 47 17.761 4.002 11.544 1.00 0.00 O ATOM 0 H TYR B 47 16.012 5.609 19.261 1.00 0.00 H new ATOM 0 HA TYR B 47 16.800 7.277 16.938 1.00 0.00 H new ATOM 0 HB2 TYR B 47 18.024 5.148 17.539 1.00 0.00 H new ATOM 0 HB3 TYR B 47 16.507 4.272 17.517 1.00 0.00 H new ATOM 0 HD1 TYR B 47 17.363 6.865 15.021 1.00 0.00 H new ATOM 0 HD2 TYR B 47 17.154 2.686 15.827 1.00 0.00 H new ATOM 0 HE1 TYR B 47 17.681 6.367 12.559 1.00 0.00 H new ATOM 0 HE2 TYR B 47 17.473 2.203 13.362 1.00 0.00 H new ATOM 0 HH TYR B 47 17.742 3.033 11.399 1.00 0.00 H new ATOM 698 N ARG B 48 14.752 7.083 15.617 1.00 0.00 N ATOM 699 CA ARG B 48 13.490 7.110 14.898 1.00 0.00 C ATOM 700 C ARG B 48 13.731 7.393 13.414 1.00 0.00 C ATOM 701 O ARG B 48 14.270 8.439 13.057 1.00 0.00 O ATOM 702 CB ARG B 48 12.554 8.178 15.468 1.00 0.00 C ATOM 703 CG ARG B 48 11.634 8.737 14.381 1.00 0.00 C ATOM 704 CD ARG B 48 12.221 10.010 13.767 1.00 0.00 C ATOM 705 NE ARG B 48 11.347 11.166 14.066 1.00 0.00 N ATOM 706 CZ ARG B 48 11.443 12.365 13.453 1.00 0.00 C ATOM 707 NH1 ARG B 48 12.377 12.576 12.502 1.00 0.00 N ATOM 708 NH2 ARG B 48 10.610 13.329 13.799 1.00 0.00 N ATOM 0 H ARG B 48 15.478 7.683 15.226 1.00 0.00 H new ATOM 0 HA ARG B 48 13.021 6.133 15.014 1.00 0.00 H new ATOM 0 HB2 ARG B 48 11.955 7.750 16.272 1.00 0.00 H new ATOM 0 HB3 ARG B 48 13.141 8.986 15.904 1.00 0.00 H new ATOM 0 HG2 ARG B 48 11.487 7.988 13.603 1.00 0.00 H new ATOM 0 HG3 ARG B 48 10.653 8.952 14.805 1.00 0.00 H new ATOM 0 HD2 ARG B 48 13.221 10.187 14.164 1.00 0.00 H new ATOM 0 HD3 ARG B 48 12.323 9.890 12.688 1.00 0.00 H new ATOM 0 HE ARG B 48 10.627 11.050 14.779 1.00 0.00 H new ATOM 0 HH11 ARG B 48 13.018 11.826 12.241 1.00 0.00 H new ATOM 0 HH12 ARG B 48 12.442 13.485 12.044 1.00 0.00 H new ATOM 0 HH21 ARG B 48 9.908 13.162 14.519 1.00 0.00 H new ATOM 0 HH22 ARG B 48 10.669 14.241 13.346 1.00 0.00 H new ATOM 721 N ARG B 49 13.320 6.441 12.588 1.00 0.00 N ATOM 722 CA ARG B 49 13.484 6.574 11.151 1.00 0.00 C ATOM 723 C ARG B 49 12.610 5.554 10.420 1.00 0.00 C ATOM 724 O ARG B 49 12.337 4.475 10.945 1.00 0.00 O ATOM 725 CB ARG B 49 14.945 6.370 10.742 1.00 0.00 C ATOM 726 CG ARG B 49 15.185 6.849 9.309 1.00 0.00 C ATOM 727 CD ARG B 49 14.712 5.805 8.295 1.00 0.00 C ATOM 728 NE ARG B 49 15.851 5.355 7.464 1.00 0.00 N ATOM 729 CZ ARG B 49 16.661 4.324 7.786 1.00 0.00 C ATOM 730 NH1 ARG B 49 16.464 3.628 8.926 1.00 0.00 N ATOM 731 NH2 ARG B 49 17.649 4.008 6.970 1.00 0.00 N ATOM 0 H ARG B 49 12.874 5.574 12.888 1.00 0.00 H new ATOM 0 HA ARG B 49 13.179 7.583 10.875 1.00 0.00 H new ATOM 0 HB2 ARG B 49 15.597 6.914 11.425 1.00 0.00 H new ATOM 0 HB3 ARG B 49 15.206 5.315 10.825 1.00 0.00 H new ATOM 0 HG2 ARG B 49 14.657 7.788 9.143 1.00 0.00 H new ATOM 0 HG3 ARG B 49 16.246 7.049 9.162 1.00 0.00 H new ATOM 0 HD2 ARG B 49 14.272 4.954 8.815 1.00 0.00 H new ATOM 0 HD3 ARG B 49 13.933 6.229 7.661 1.00 0.00 H new ATOM 0 HE ARG B 49 16.035 5.855 6.594 1.00 0.00 H new ATOM 0 HH11 ARG B 49 15.699 3.880 9.551 1.00 0.00 H new ATOM 0 HH12 ARG B 49 17.081 2.850 9.162 1.00 0.00 H new ATOM 0 HH21 ARG B 49 17.791 4.540 6.111 1.00 0.00 H new ATOM 0 HH22 ARG B 49 18.270 3.232 7.198 1.00 0.00 H new ATOM 744 N CYS B 50 12.194 5.931 9.219 1.00 0.00 N ATOM 745 CA CYS B 50 11.356 5.062 8.411 1.00 0.00 C ATOM 746 C CYS B 50 11.745 5.249 6.943 1.00 0.00 C ATOM 747 O CYS B 50 11.943 6.375 6.489 1.00 0.00 O ATOM 748 CB CYS B 50 9.868 5.332 8.646 1.00 0.00 C ATOM 749 SG CYS B 50 9.337 5.228 10.394 1.00 0.00 S ATOM 0 H CYS B 50 12.422 6.826 8.787 1.00 0.00 H new ATOM 0 HA CYS B 50 11.519 4.024 8.700 1.00 0.00 H new ATOM 0 HB2 CYS B 50 9.629 6.325 8.267 1.00 0.00 H new ATOM 0 HB3 CYS B 50 9.287 4.619 8.061 1.00 0.00 H new ATOM 754 N TRP B 51 11.843 4.129 6.242 1.00 0.00 N ATOM 755 CA TRP B 51 12.204 4.156 4.835 1.00 0.00 C ATOM 756 C TRP B 51 11.542 2.957 4.154 1.00 0.00 C ATOM 757 O TRP B 51 12.065 1.845 4.200 1.00 0.00 O ATOM 758 CB TRP B 51 13.724 4.178 4.660 1.00 0.00 C ATOM 759 CG TRP B 51 14.211 3.527 3.364 1.00 0.00 C ATOM 760 CD1 TRP B 51 14.357 4.096 2.159 1.00 0.00 C ATOM 761 CD2 TRP B 51 14.613 2.152 3.191 1.00 0.00 C ATOM 762 NE1 TRP B 51 14.821 3.191 1.226 1.00 0.00 N ATOM 763 CE2 TRP B 51 14.982 1.972 1.873 1.00 0.00 C ATOM 764 CE3 TRP B 51 14.663 1.095 4.117 1.00 0.00 C ATOM 765 CZ2 TRP B 51 15.427 0.746 1.362 1.00 0.00 C ATOM 766 CZ3 TRP B 51 15.109 -0.123 3.590 1.00 0.00 C ATOM 767 CH2 TRP B 51 15.484 -0.321 2.267 1.00 0.00 C ATOM 0 H TRP B 51 11.679 3.197 6.622 1.00 0.00 H new ATOM 0 HA TRP B 51 11.843 5.069 4.361 1.00 0.00 H new ATOM 0 HB2 TRP B 51 14.067 5.212 4.686 1.00 0.00 H new ATOM 0 HB3 TRP B 51 14.184 3.668 5.506 1.00 0.00 H new ATOM 0 HD1 TRP B 51 14.139 5.132 1.945 1.00 0.00 H new ATOM 0 HE1 TRP B 51 15.011 3.382 0.242 1.00 0.00 H new ATOM 0 HE3 TRP B 51 14.380 1.213 5.152 1.00 0.00 H new ATOM 0 HZ2 TRP B 51 15.711 0.630 0.326 1.00 0.00 H new ATOM 0 HZ3 TRP B 51 15.166 -0.969 4.259 1.00 0.00 H new ATOM 0 HH2 TRP B 51 15.818 -1.294 1.938 1.00 0.00 H new