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 -30:sc= -2.94! 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= -0.828 USER MOD Single : B 47 TYR OH : rot -175:sc= -0.22 USER MOD ----------------------------------------------------------------- ATOM 24 N TRP A 2 7.718 -5.346 4.096 1.00 0.00 N ATOM 25 CA TRP A 2 7.970 -4.225 4.985 1.00 0.00 C ATOM 26 C TRP A 2 7.613 -4.660 6.408 1.00 0.00 C ATOM 27 O TRP A 2 6.643 -5.388 6.613 1.00 0.00 O ATOM 28 CB TRP A 2 7.204 -2.981 4.531 1.00 0.00 C ATOM 29 CG TRP A 2 6.967 -2.913 3.021 1.00 0.00 C ATOM 30 CD1 TRP A 2 5.846 -3.207 2.348 1.00 0.00 C ATOM 31 CD2 TRP A 2 7.924 -2.513 2.017 1.00 0.00 C ATOM 32 NE1 TRP A 2 6.009 -3.026 0.989 1.00 0.00 N ATOM 33 CE2 TRP A 2 7.313 -2.590 0.782 1.00 0.00 C ATOM 34 CE3 TRP A 2 9.261 -2.099 2.148 1.00 0.00 C ATOM 35 CZ2 TRP A 2 7.963 -2.270 -0.416 1.00 0.00 C ATOM 36 CZ3 TRP A 2 9.896 -1.782 0.942 1.00 0.00 C ATOM 37 CH2 TRP A 2 9.296 -1.855 -0.309 1.00 0.00 C ATOM 0 HA TRP A 2 9.023 -3.943 4.960 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.241 -2.953 5.041 1.00 0.00 H new ATOM 0 HB3 TRP A 2 7.755 -2.094 4.842 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.930 -3.543 2.811 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.303 -3.183 0.270 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.759 -2.031 3.104 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 7.463 -2.339 -1.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 10.925 -1.458 0.987 1.00 0.00 H new ATOM 0 HH2 TRP A 2 9.855 -1.593 -1.195 1.00 0.00 H new ATOM 48 N CYS A 3 8.417 -4.195 7.354 1.00 0.00 N ATOM 49 CA CYS A 3 8.197 -4.527 8.751 1.00 0.00 C ATOM 50 C CYS A 3 8.671 -3.349 9.605 1.00 0.00 C ATOM 51 O CYS A 3 9.063 -2.311 9.074 1.00 0.00 O ATOM 52 CB CYS A 3 8.898 -5.831 9.139 1.00 0.00 C ATOM 53 SG CYS A 3 8.153 -7.344 8.428 1.00 0.00 S ATOM 0 H CYS A 3 9.221 -3.592 7.180 1.00 0.00 H new ATOM 0 HA CYS A 3 7.134 -4.696 8.925 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.940 -5.774 8.825 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.897 -5.918 10.225 1.00 0.00 H new ATOM 58 N VAL A 4 8.618 -3.549 10.914 1.00 0.00 N ATOM 59 CA VAL A 4 9.037 -2.516 11.846 1.00 0.00 C ATOM 60 C VAL A 4 9.743 -3.167 13.037 1.00 0.00 C ATOM 61 O VAL A 4 9.218 -4.100 13.642 1.00 0.00 O ATOM 62 CB VAL A 4 7.834 -1.664 12.257 1.00 0.00 C ATOM 63 CG1 VAL A 4 6.785 -1.623 11.144 1.00 0.00 C ATOM 64 CG2 VAL A 4 7.225 -2.170 13.566 1.00 0.00 C ATOM 0 H VAL A 4 8.291 -4.411 11.351 1.00 0.00 H new ATOM 0 HA VAL A 4 9.751 -1.841 11.374 1.00 0.00 H new ATOM 0 HB VAL A 4 8.186 -0.646 12.423 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.941 -1.011 11.462 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.226 -1.194 10.244 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.440 -2.635 10.932 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.372 -1.547 13.835 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.896 -3.201 13.439 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.973 -2.123 14.357 1.00 0.00 H new ATOM 74 N TYR A 5 10.925 -2.648 13.338 1.00 0.00 N ATOM 75 CA TYR A 5 11.709 -3.166 14.446 1.00 0.00 C ATOM 76 C TYR A 5 11.992 -2.072 15.477 1.00 0.00 C ATOM 77 O TYR A 5 12.533 -1.020 15.139 1.00 0.00 O ATOM 78 CB TYR A 5 13.034 -3.635 13.842 1.00 0.00 C ATOM 79 CG TYR A 5 12.989 -5.052 13.267 1.00 0.00 C ATOM 80 CD1 TYR A 5 12.554 -6.101 14.050 1.00 0.00 C ATOM 81 CD2 TYR A 5 13.383 -5.281 11.964 1.00 0.00 C ATOM 82 CE1 TYR A 5 12.511 -7.435 13.509 1.00 0.00 C ATOM 83 CE2 TYR A 5 13.340 -6.615 11.422 1.00 0.00 C ATOM 84 CZ TYR A 5 12.907 -7.626 12.222 1.00 0.00 C ATOM 85 OH TYR A 5 12.866 -8.885 11.710 1.00 0.00 O ATOM 0 H TYR A 5 11.358 -1.874 12.834 1.00 0.00 H new ATOM 0 HA TYR A 5 11.173 -3.968 14.953 1.00 0.00 H new ATOM 0 HB2 TYR A 5 13.327 -2.943 13.053 1.00 0.00 H new ATOM 0 HB3 TYR A 5 13.807 -3.590 14.609 1.00 0.00 H new ATOM 0 HD1 TYR A 5 12.245 -5.922 15.069 1.00 0.00 H new ATOM 0 HD2 TYR A 5 13.724 -4.460 11.351 1.00 0.00 H new ATOM 0 HE1 TYR A 5 12.172 -8.265 14.112 1.00 0.00 H new ATOM 0 HE2 TYR A 5 13.645 -6.808 10.404 1.00 0.00 H new ATOM 0 HH TYR A 5 13.176 -8.870 10.781 1.00 0.00 H new ATOM 95 N ALA A 6 11.613 -2.357 16.714 1.00 0.00 N ATOM 96 CA ALA A 6 11.818 -1.410 17.797 1.00 0.00 C ATOM 97 C ALA A 6 12.603 -2.089 18.921 1.00 0.00 C ATOM 98 O ALA A 6 12.444 -3.285 19.159 1.00 0.00 O ATOM 99 CB ALA A 6 10.466 -0.874 18.271 1.00 0.00 C ATOM 0 H ALA A 6 11.165 -3.231 16.991 1.00 0.00 H new ATOM 0 HA ALA A 6 12.404 -0.557 17.454 1.00 0.00 H new ATOM 0 HB1 ALA A 6 10.621 -0.164 19.083 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.962 -0.375 17.443 1.00 0.00 H new ATOM 0 HB3 ALA A 6 9.850 -1.701 18.625 1.00 0.00 H new ATOM 105 N TYR A 7 13.434 -1.296 19.583 1.00 0.00 N ATOM 106 CA TYR A 7 14.243 -1.806 20.676 1.00 0.00 C ATOM 107 C TYR A 7 14.367 -0.772 21.796 1.00 0.00 C ATOM 108 O TYR A 7 15.018 0.258 21.626 1.00 0.00 O ATOM 109 CB TYR A 7 15.630 -2.070 20.086 1.00 0.00 C ATOM 110 CG TYR A 7 16.625 -2.673 21.080 1.00 0.00 C ATOM 111 CD1 TYR A 7 17.119 -1.905 22.115 1.00 0.00 C ATOM 112 CD2 TYR A 7 17.028 -3.986 20.941 1.00 0.00 C ATOM 113 CE1 TYR A 7 18.055 -2.473 23.050 1.00 0.00 C ATOM 114 CE2 TYR A 7 17.964 -4.554 21.877 1.00 0.00 C ATOM 115 CZ TYR A 7 18.431 -3.769 22.885 1.00 0.00 C ATOM 116 OH TYR A 7 19.315 -4.306 23.768 1.00 0.00 O ATOM 0 H TYR A 7 13.564 -0.304 19.383 1.00 0.00 H new ATOM 0 HA TYR A 7 13.792 -2.702 21.102 1.00 0.00 H new ATOM 0 HB2 TYR A 7 15.529 -2.743 19.235 1.00 0.00 H new ATOM 0 HB3 TYR A 7 16.036 -1.133 19.705 1.00 0.00 H new ATOM 0 HD1 TYR A 7 16.803 -0.878 22.224 1.00 0.00 H new ATOM 0 HD2 TYR A 7 16.642 -4.587 20.131 1.00 0.00 H new ATOM 0 HE1 TYR A 7 18.449 -1.883 23.864 1.00 0.00 H new ATOM 0 HE2 TYR A 7 18.288 -5.580 21.781 1.00 0.00 H new ATOM 0 HH TYR A 7 19.910 -3.603 24.104 1.00 0.00 H new ATOM 126 N VAL A 8 13.731 -1.081 22.917 1.00 0.00 N ATOM 127 CA VAL A 8 13.761 -0.191 24.065 1.00 0.00 C ATOM 128 C VAL A 8 14.561 -0.846 25.192 1.00 0.00 C ATOM 129 O VAL A 8 14.321 -2.002 25.538 1.00 0.00 O ATOM 130 CB VAL A 8 12.335 0.177 24.479 1.00 0.00 C ATOM 131 CG1 VAL A 8 12.332 1.381 25.423 1.00 0.00 C ATOM 132 CG2 VAL A 8 11.458 0.439 23.253 1.00 0.00 C ATOM 0 H VAL A 8 13.192 -1.936 23.054 1.00 0.00 H new ATOM 0 HA VAL A 8 14.262 0.743 23.811 1.00 0.00 H new ATOM 0 HB VAL A 8 11.913 -0.672 25.017 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.306 1.622 25.702 1.00 0.00 H new ATOM 0 HG12 VAL A 8 12.905 1.142 26.319 1.00 0.00 H new ATOM 0 HG13 VAL A 8 12.782 2.238 24.922 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.450 0.698 23.576 1.00 0.00 H new ATOM 0 HG22 VAL A 8 11.877 1.263 22.675 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.421 -0.457 22.634 1.00 0.00 H new ATOM 142 N ARG A 9 15.496 -0.080 25.734 1.00 0.00 N ATOM 143 CA ARG A 9 16.333 -0.572 26.815 1.00 0.00 C ATOM 144 C ARG A 9 16.678 0.565 27.779 1.00 0.00 C ATOM 145 O ARG A 9 17.339 1.529 27.396 1.00 0.00 O ATOM 146 CB ARG A 9 17.627 -1.184 26.276 1.00 0.00 C ATOM 147 CG ARG A 9 18.732 -1.150 27.333 1.00 0.00 C ATOM 148 CD ARG A 9 19.939 -1.981 26.892 1.00 0.00 C ATOM 149 NE ARG A 9 21.154 -1.137 26.871 1.00 0.00 N ATOM 150 CZ ARG A 9 22.412 -1.620 26.953 1.00 0.00 C ATOM 151 NH1 ARG A 9 22.631 -2.948 27.064 1.00 0.00 N ATOM 152 NH2 ARG A 9 23.425 -0.774 26.925 1.00 0.00 N ATOM 0 H ARG A 9 15.693 0.878 25.445 1.00 0.00 H new ATOM 0 HA ARG A 9 15.772 -1.343 27.343 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.446 -2.214 25.968 1.00 0.00 H new ATOM 0 HB3 ARG A 9 17.950 -0.638 25.390 1.00 0.00 H new ATOM 0 HG2 ARG A 9 19.040 -0.119 27.509 1.00 0.00 H new ATOM 0 HG3 ARG A 9 18.348 -1.533 28.278 1.00 0.00 H new ATOM 0 HD2 ARG A 9 20.081 -2.821 27.573 1.00 0.00 H new ATOM 0 HD3 ARG A 9 19.760 -2.400 25.902 1.00 0.00 H new ATOM 0 HE ARG A 9 21.034 -0.127 26.789 1.00 0.00 H new ATOM 0 HH11 ARG A 9 21.843 -3.595 27.086 1.00 0.00 H new ATOM 0 HH12 ARG A 9 23.585 -3.304 27.125 1.00 0.00 H new ATOM 0 HH21 ARG A 9 23.251 0.228 26.842 1.00 0.00 H new ATOM 0 HH22 ARG A 9 24.382 -1.122 26.986 1.00 0.00 H new ATOM 165 N ILE A 10 16.214 0.415 29.011 1.00 0.00 N ATOM 166 CA ILE A 10 16.466 1.417 30.033 1.00 0.00 C ATOM 167 C ILE A 10 16.515 0.741 31.404 1.00 0.00 C ATOM 168 O ILE A 10 15.911 -0.313 31.603 1.00 0.00 O ATOM 169 CB ILE A 10 15.436 2.546 29.941 1.00 0.00 C ATOM 170 CG1 ILE A 10 14.929 2.709 28.506 1.00 0.00 C ATOM 171 CG2 ILE A 10 16.003 3.852 30.500 1.00 0.00 C ATOM 172 CD1 ILE A 10 13.810 3.751 28.436 1.00 0.00 C ATOM 0 H ILE A 10 15.665 -0.385 29.325 1.00 0.00 H new ATOM 0 HA ILE A 10 17.437 1.887 29.874 1.00 0.00 H new ATOM 0 HB ILE A 10 14.578 2.278 30.558 1.00 0.00 H new ATOM 0 HG12 ILE A 10 15.752 3.009 27.857 1.00 0.00 H new ATOM 0 HG13 ILE A 10 14.563 1.752 28.134 1.00 0.00 H new ATOM 0 HG21 ILE A 10 15.251 4.638 30.423 1.00 0.00 H new ATOM 0 HG22 ILE A 10 16.275 3.712 31.546 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.887 4.138 29.930 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.467 3.848 27.406 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.979 3.435 29.067 1.00 0.00 H new ATOM 0 HD13 ILE A 10 14.186 4.713 28.785 1.00 0.00 H new ATOM 184 N ARG A 11 17.240 1.373 32.315 1.00 0.00 N ATOM 185 CA ARG A 11 17.376 0.846 33.662 1.00 0.00 C ATOM 186 C ARG A 11 17.986 -0.557 33.623 1.00 0.00 C ATOM 187 O ARG A 11 19.194 -0.717 33.794 1.00 0.00 O ATOM 188 CB ARG A 11 16.020 0.785 34.369 1.00 0.00 C ATOM 189 CG ARG A 11 15.732 2.089 35.115 1.00 0.00 C ATOM 190 CD ARG A 11 14.577 2.851 34.462 1.00 0.00 C ATOM 191 NE ARG A 11 13.836 3.622 35.485 1.00 0.00 N ATOM 192 CZ ARG A 11 12.739 4.365 35.226 1.00 0.00 C ATOM 193 NH1 ARG A 11 12.246 4.444 33.972 1.00 0.00 N ATOM 194 NH2 ARG A 11 12.157 5.013 36.217 1.00 0.00 N ATOM 0 H ARG A 11 17.740 2.246 32.146 1.00 0.00 H new ATOM 0 HA ARG A 11 18.032 1.517 34.216 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.233 0.598 33.638 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.009 -0.049 35.070 1.00 0.00 H new ATOM 0 HG2 ARG A 11 15.487 1.871 36.154 1.00 0.00 H new ATOM 0 HG3 ARG A 11 16.626 2.713 35.122 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.962 3.524 33.696 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.905 2.152 33.964 1.00 0.00 H new ATOM 0 HE ARG A 11 14.175 3.590 36.446 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.703 3.940 33.212 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.417 5.008 33.785 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.537 4.948 37.161 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.327 5.579 36.039 1.00 0.00 H new ATOM 207 N GLY A 12 17.124 -1.537 33.398 1.00 0.00 N ATOM 208 CA GLY A 12 17.563 -2.921 33.335 1.00 0.00 C ATOM 209 C GLY A 12 16.526 -3.793 32.626 1.00 0.00 C ATOM 210 O GLY A 12 16.449 -4.996 32.871 1.00 0.00 O ATOM 0 H GLY A 12 16.123 -1.400 33.257 1.00 0.00 H new ATOM 0 HA2 GLY A 12 18.515 -2.981 32.808 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.733 -3.299 34.343 1.00 0.00 H new ATOM 214 N VAL A 13 15.753 -3.154 31.760 1.00 0.00 N ATOM 215 CA VAL A 13 14.724 -3.857 31.013 1.00 0.00 C ATOM 216 C VAL A 13 14.970 -3.671 29.515 1.00 0.00 C ATOM 217 O VAL A 13 15.590 -2.693 29.100 1.00 0.00 O ATOM 218 CB VAL A 13 13.339 -3.380 31.456 1.00 0.00 C ATOM 219 CG1 VAL A 13 12.236 -4.140 30.716 1.00 0.00 C ATOM 220 CG2 VAL A 13 13.173 -3.509 32.971 1.00 0.00 C ATOM 0 H VAL A 13 15.819 -2.156 31.559 1.00 0.00 H new ATOM 0 HA VAL A 13 14.766 -4.927 31.218 1.00 0.00 H new ATOM 0 HB VAL A 13 13.249 -2.325 31.199 1.00 0.00 H new ATOM 0 HG11 VAL A 13 11.262 -3.782 31.049 1.00 0.00 H new ATOM 0 HG12 VAL A 13 12.336 -3.974 29.643 1.00 0.00 H new ATOM 0 HG13 VAL A 13 12.323 -5.206 30.928 1.00 0.00 H new ATOM 0 HG21 VAL A 13 12.180 -3.163 33.259 1.00 0.00 H new ATOM 0 HG22 VAL A 13 13.293 -4.552 33.263 1.00 0.00 H new ATOM 0 HG23 VAL A 13 13.928 -2.903 33.473 1.00 0.00 H new ATOM 230 N LEU A 14 14.471 -4.625 28.743 1.00 0.00 N ATOM 231 CA LEU A 14 14.628 -4.579 27.299 1.00 0.00 C ATOM 232 C LEU A 14 13.325 -5.025 26.634 1.00 0.00 C ATOM 233 O LEU A 14 12.954 -6.195 26.711 1.00 0.00 O ATOM 234 CB LEU A 14 15.850 -5.392 26.867 1.00 0.00 C ATOM 235 CG LEU A 14 16.094 -5.487 25.360 1.00 0.00 C ATOM 236 CD1 LEU A 14 15.616 -4.221 24.646 1.00 0.00 C ATOM 237 CD2 LEU A 14 17.562 -5.795 25.060 1.00 0.00 C ATOM 0 H LEU A 14 13.957 -5.435 29.090 1.00 0.00 H new ATOM 0 HA LEU A 14 14.821 -3.558 26.969 1.00 0.00 H new ATOM 0 HB2 LEU A 14 16.734 -4.956 27.331 1.00 0.00 H new ATOM 0 HB3 LEU A 14 15.748 -6.402 27.263 1.00 0.00 H new ATOM 0 HG LEU A 14 15.505 -6.318 24.971 1.00 0.00 H new ATOM 0 HD11 LEU A 14 15.801 -4.315 23.576 1.00 0.00 H new ATOM 0 HD12 LEU A 14 14.548 -4.087 24.819 1.00 0.00 H new ATOM 0 HD13 LEU A 14 16.158 -3.358 25.034 1.00 0.00 H new ATOM 0 HD21 LEU A 14 17.708 -5.857 23.982 1.00 0.00 H new ATOM 0 HD22 LEU A 14 18.190 -5.002 25.466 1.00 0.00 H new ATOM 0 HD23 LEU A 14 17.835 -6.745 25.518 1.00 0.00 H new ATOM 249 N VAL A 15 12.667 -4.070 25.994 1.00 0.00 N ATOM 250 CA VAL A 15 11.413 -4.350 25.316 1.00 0.00 C ATOM 251 C VAL A 15 11.606 -4.184 23.807 1.00 0.00 C ATOM 252 O VAL A 15 11.487 -3.079 23.280 1.00 0.00 O ATOM 253 CB VAL A 15 10.303 -3.459 25.878 1.00 0.00 C ATOM 254 CG1 VAL A 15 8.932 -4.117 25.705 1.00 0.00 C ATOM 255 CG2 VAL A 15 10.566 -3.116 27.345 1.00 0.00 C ATOM 0 H VAL A 15 12.979 -3.101 25.931 1.00 0.00 H new ATOM 0 HA VAL A 15 11.105 -5.380 25.493 1.00 0.00 H new ATOM 0 HB VAL A 15 10.301 -2.528 25.312 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.161 -3.463 26.113 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.741 -4.287 24.645 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.917 -5.070 26.234 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.763 -2.482 27.720 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.608 -4.034 27.931 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.515 -2.587 27.430 1.00 0.00 H new ATOM 265 N ARG A 16 11.902 -5.299 23.154 1.00 0.00 N ATOM 266 CA ARG A 16 12.113 -5.290 21.717 1.00 0.00 C ATOM 267 C ARG A 16 10.793 -5.544 20.985 1.00 0.00 C ATOM 268 O ARG A 16 10.328 -6.680 20.912 1.00 0.00 O ATOM 269 CB ARG A 16 13.130 -6.356 21.303 1.00 0.00 C ATOM 270 CG ARG A 16 14.554 -5.918 21.651 1.00 0.00 C ATOM 271 CD ARG A 16 15.581 -6.668 20.800 1.00 0.00 C ATOM 272 NE ARG A 16 15.374 -6.360 19.367 1.00 0.00 N ATOM 273 CZ ARG A 16 15.977 -7.021 18.356 1.00 0.00 C ATOM 274 NH1 ARG A 16 16.831 -8.034 18.613 1.00 0.00 N ATOM 275 NH2 ARG A 16 15.718 -6.661 17.113 1.00 0.00 N ATOM 0 H ARG A 16 12.000 -6.214 23.594 1.00 0.00 H new ATOM 0 HA ARG A 16 12.501 -4.308 21.445 1.00 0.00 H new ATOM 0 HB2 ARG A 16 12.902 -7.296 21.805 1.00 0.00 H new ATOM 0 HB3 ARG A 16 13.054 -6.540 20.231 1.00 0.00 H new ATOM 0 HG2 ARG A 16 14.658 -4.845 21.491 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.747 -6.103 22.708 1.00 0.00 H new ATOM 0 HD2 ARG A 16 16.590 -6.384 21.099 1.00 0.00 H new ATOM 0 HD3 ARG A 16 15.489 -7.741 20.967 1.00 0.00 H new ATOM 0 HE ARG A 16 14.736 -5.601 19.128 1.00 0.00 H new ATOM 0 HH11 ARG A 16 17.025 -8.305 19.577 1.00 0.00 H new ATOM 0 HH12 ARG A 16 17.282 -8.528 17.843 1.00 0.00 H new ATOM 0 HH21 ARG A 16 15.071 -5.894 16.928 1.00 0.00 H new ATOM 0 HH22 ARG A 16 16.165 -7.149 16.337 1.00 0.00 H new ATOM 288 N TYR A 17 10.227 -4.466 20.462 1.00 0.00 N ATOM 289 CA TYR A 17 8.970 -4.558 19.738 1.00 0.00 C ATOM 290 C TYR A 17 9.212 -4.809 18.249 1.00 0.00 C ATOM 291 O TYR A 17 10.306 -4.563 17.744 1.00 0.00 O ATOM 292 CB TYR A 17 8.285 -3.200 19.910 1.00 0.00 C ATOM 293 CG TYR A 17 6.757 -3.269 19.901 1.00 0.00 C ATOM 294 CD1 TYR A 17 6.082 -3.763 20.999 1.00 0.00 C ATOM 295 CD2 TYR A 17 6.053 -2.837 18.795 1.00 0.00 C ATOM 296 CE1 TYR A 17 4.644 -3.827 20.991 1.00 0.00 C ATOM 297 CE2 TYR A 17 4.615 -2.901 18.787 1.00 0.00 C ATOM 298 CZ TYR A 17 3.981 -3.393 19.885 1.00 0.00 C ATOM 299 OH TYR A 17 2.622 -3.454 19.878 1.00 0.00 O ATOM 0 H TYR A 17 10.615 -3.525 20.525 1.00 0.00 H new ATOM 0 HA TYR A 17 8.367 -5.382 20.119 1.00 0.00 H new ATOM 0 HB2 TYR A 17 8.613 -2.755 20.850 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.613 -2.535 19.111 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.633 -4.102 21.864 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.581 -2.451 17.936 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.104 -4.211 21.844 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.052 -2.566 17.928 1.00 0.00 H new ATOM 0 HH TYR A 17 2.283 -3.110 19.025 1.00 0.00 H new ATOM 309 N ARG A 18 8.172 -5.296 17.587 1.00 0.00 N ATOM 310 CA ARG A 18 8.258 -5.584 16.166 1.00 0.00 C ATOM 311 C ARG A 18 6.881 -5.449 15.513 1.00 0.00 C ATOM 312 O ARG A 18 5.890 -5.186 16.193 1.00 0.00 O ATOM 313 CB ARG A 18 8.796 -6.995 15.920 1.00 0.00 C ATOM 314 CG ARG A 18 8.270 -7.972 16.974 1.00 0.00 C ATOM 315 CD ARG A 18 8.987 -9.320 16.877 1.00 0.00 C ATOM 316 NE ARG A 18 8.169 -10.274 16.096 1.00 0.00 N ATOM 317 CZ ARG A 18 8.417 -11.599 16.019 1.00 0.00 C ATOM 318 NH1 ARG A 18 9.465 -12.139 16.678 1.00 0.00 N ATOM 319 NH2 ARG A 18 7.620 -12.359 15.292 1.00 0.00 N ATOM 0 H ARG A 18 7.266 -5.498 18.009 1.00 0.00 H new ATOM 0 HA ARG A 18 8.946 -4.864 15.723 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.501 -7.333 14.926 1.00 0.00 H new ATOM 0 HB3 ARG A 18 9.886 -6.982 15.942 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.413 -7.551 17.969 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.198 -8.116 16.839 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.960 -9.190 16.403 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.169 -9.717 17.876 1.00 0.00 H new ATOM 0 HE ARG A 18 7.367 -9.908 15.583 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.076 -11.545 17.239 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.646 -13.141 16.615 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.830 -11.944 14.798 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.794 -13.362 15.224 1.00 0.00 H new ATOM 332 N ARG A 19 6.862 -5.638 14.202 1.00 0.00 N ATOM 333 CA ARG A 19 5.622 -5.541 13.449 1.00 0.00 C ATOM 334 C ARG A 19 5.881 -5.799 11.964 1.00 0.00 C ATOM 335 O ARG A 19 7.003 -5.632 11.487 1.00 0.00 O ATOM 336 CB ARG A 19 4.983 -4.161 13.616 1.00 0.00 C ATOM 337 CG ARG A 19 3.458 -4.248 13.520 1.00 0.00 C ATOM 338 CD ARG A 19 2.986 -4.020 12.083 1.00 0.00 C ATOM 339 NE ARG A 19 1.998 -2.918 12.043 1.00 0.00 N ATOM 340 CZ ARG A 19 2.318 -1.610 12.142 1.00 0.00 C ATOM 341 NH1 ARG A 19 3.605 -1.229 12.287 1.00 0.00 N ATOM 342 NH2 ARG A 19 1.354 -0.710 12.095 1.00 0.00 N ATOM 0 H ARG A 19 7.685 -5.858 13.641 1.00 0.00 H new ATOM 0 HA ARG A 19 4.938 -6.295 13.838 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.267 -3.739 14.580 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.361 -3.486 12.849 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.123 -5.226 13.866 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.006 -3.506 14.177 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.837 -3.780 11.446 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.540 -4.933 11.689 1.00 0.00 H new ATOM 0 HE ARG A 19 1.014 -3.162 11.934 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.344 -1.931 12.322 1.00 0.00 H new ATOM 0 HH12 ARG A 19 3.838 -0.239 12.361 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.384 -1.007 11.985 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.579 0.282 12.168 1.00 0.00 H new ATOM 355 N CYS A 20 4.825 -6.203 11.273 1.00 0.00 N ATOM 356 CA CYS A 20 4.924 -6.486 9.851 1.00 0.00 C ATOM 357 C CYS A 20 3.583 -6.142 9.199 1.00 0.00 C ATOM 358 O CYS A 20 2.546 -6.153 9.860 1.00 0.00 O ATOM 359 CB CYS A 20 5.330 -7.937 9.591 1.00 0.00 C ATOM 360 SG CYS A 20 7.110 -8.291 9.831 1.00 0.00 S ATOM 0 H CYS A 20 3.896 -6.341 11.672 1.00 0.00 H new ATOM 0 HA CYS A 20 5.710 -5.873 9.409 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.753 -8.585 10.251 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.057 -8.198 8.569 1.00 0.00 H new ATOM 365 N TRP A 21 3.648 -5.845 7.909 1.00 0.00 N ATOM 366 CA TRP A 21 2.452 -5.499 7.160 1.00 0.00 C ATOM 367 C TRP A 21 2.050 -6.716 6.324 1.00 0.00 C ATOM 368 O TRP A 21 1.106 -6.648 5.538 1.00 0.00 O ATOM 369 CB TRP A 21 2.678 -4.243 6.316 1.00 0.00 C ATOM 370 CG TRP A 21 1.655 -4.055 5.194 1.00 0.00 C ATOM 371 CD1 TRP A 21 0.536 -3.318 5.213 1.00 0.00 C ATOM 372 CD2 TRP A 21 1.704 -4.646 3.878 1.00 0.00 C ATOM 373 NE1 TRP A 21 -0.138 -3.391 4.011 1.00 0.00 N ATOM 374 CE2 TRP A 21 0.595 -4.224 3.174 1.00 0.00 C ATOM 375 CE3 TRP A 21 2.654 -5.508 3.303 1.00 0.00 C ATOM 376 CZ2 TRP A 21 0.331 -4.613 1.855 1.00 0.00 C ATOM 377 CZ3 TRP A 21 2.375 -5.888 1.984 1.00 0.00 C ATOM 378 CH2 TRP A 21 1.264 -5.472 1.261 1.00 0.00 C ATOM 0 H TRP A 21 4.510 -5.837 7.364 1.00 0.00 H new ATOM 0 HA TRP A 21 1.632 -5.253 7.835 1.00 0.00 H new ATOM 0 HB2 TRP A 21 2.651 -3.370 6.968 1.00 0.00 H new ATOM 0 HB3 TRP A 21 3.676 -4.285 5.880 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.203 -2.740 6.062 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -1.013 -2.920 3.780 1.00 0.00 H new ATOM 0 HE3 TRP A 21 3.529 -5.850 3.836 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -0.545 -4.269 1.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 3.073 -6.551 1.494 1.00 0.00 H new ATOM 0 HH2 TRP A 21 1.120 -5.810 0.245 1.00 0.00 H new ATOM 390 N ARG B 31 5.975 -0.417 5.825 1.00 0.00 N ATOM 391 CA ARG B 31 7.273 0.145 5.491 1.00 0.00 C ATOM 392 C ARG B 31 8.353 -0.428 6.411 1.00 0.00 C ATOM 393 O ARG B 31 8.166 -1.487 7.008 1.00 0.00 O ATOM 394 CB ARG B 31 7.261 1.670 5.619 1.00 0.00 C ATOM 395 CG ARG B 31 5.868 2.234 5.329 1.00 0.00 C ATOM 396 CD ARG B 31 5.435 1.915 3.896 1.00 0.00 C ATOM 397 NE ARG B 31 4.641 0.666 3.874 1.00 0.00 N ATOM 398 CZ ARG B 31 3.304 0.616 4.051 1.00 0.00 C ATOM 399 NH1 ARG B 31 2.598 1.747 4.266 1.00 0.00 N ATOM 400 NH2 ARG B 31 2.697 -0.555 4.012 1.00 0.00 N ATOM 0 HA ARG B 31 7.494 -0.121 4.457 1.00 0.00 H new ATOM 0 HB2 ARG B 31 7.571 1.957 6.624 1.00 0.00 H new ATOM 0 HB3 ARG B 31 7.984 2.102 4.927 1.00 0.00 H new ATOM 0 HG2 ARG B 31 5.148 1.815 6.032 1.00 0.00 H new ATOM 0 HG3 ARG B 31 5.870 3.313 5.480 1.00 0.00 H new ATOM 0 HD2 ARG B 31 4.845 2.738 3.494 1.00 0.00 H new ATOM 0 HD3 ARG B 31 6.312 1.810 3.257 1.00 0.00 H new ATOM 0 HE ARG B 31 5.135 -0.212 3.715 1.00 0.00 H new ATOM 0 HH11 ARG B 31 3.075 2.648 4.296 1.00 0.00 H new ATOM 0 HH12 ARG B 31 1.588 1.700 4.399 1.00 0.00 H new ATOM 0 HH21 ARG B 31 3.238 -1.405 3.850 1.00 0.00 H new ATOM 0 HH22 ARG B 31 1.687 -0.611 4.144 1.00 0.00 H new ATOM 413 N TRP B 32 9.458 0.297 6.496 1.00 0.00 N ATOM 414 CA TRP B 32 10.568 -0.127 7.332 1.00 0.00 C ATOM 415 C TRP B 32 10.731 0.898 8.456 1.00 0.00 C ATOM 416 O TRP B 32 11.555 1.807 8.358 1.00 0.00 O ATOM 417 CB TRP B 32 11.840 -0.312 6.503 1.00 0.00 C ATOM 418 CG TRP B 32 12.030 -1.731 5.962 1.00 0.00 C ATOM 419 CD1 TRP B 32 12.018 -2.134 4.684 1.00 0.00 C ATOM 420 CD2 TRP B 32 12.260 -2.924 6.740 1.00 0.00 C ATOM 421 NE1 TRP B 32 12.224 -3.495 4.582 1.00 0.00 N ATOM 422 CE2 TRP B 32 12.376 -3.991 5.872 1.00 0.00 C ATOM 423 CE3 TRP B 32 12.368 -3.097 8.131 1.00 0.00 C ATOM 424 CZ2 TRP B 32 12.605 -5.304 6.298 1.00 0.00 C ATOM 425 CZ3 TRP B 32 12.596 -4.416 8.541 1.00 0.00 C ATOM 426 CH2 TRP B 32 12.715 -5.500 7.680 1.00 0.00 C ATOM 0 H TRP B 32 9.609 1.175 6.000 1.00 0.00 H new ATOM 0 HA TRP B 32 10.366 -1.102 7.776 1.00 0.00 H new ATOM 0 HB2 TRP B 32 11.820 0.385 5.666 1.00 0.00 H new ATOM 0 HB3 TRP B 32 12.702 -0.049 7.116 1.00 0.00 H new ATOM 0 HD1 TRP B 32 11.866 -1.477 3.840 1.00 0.00 H new ATOM 0 HE1 TRP B 32 12.258 -4.037 3.719 1.00 0.00 H new ATOM 0 HE3 TRP B 32 12.282 -2.277 8.828 1.00 0.00 H new ATOM 0 HZ2 TRP B 32 12.692 -6.122 5.598 1.00 0.00 H new ATOM 0 HZ3 TRP B 32 12.686 -4.604 9.601 1.00 0.00 H new ATOM 0 HH2 TRP B 32 12.892 -6.490 8.075 1.00 0.00 H new ATOM 437 N CYS B 33 9.933 0.719 9.498 1.00 0.00 N ATOM 438 CA CYS B 33 9.978 1.617 10.640 1.00 0.00 C ATOM 439 C CYS B 33 11.010 1.079 11.634 1.00 0.00 C ATOM 440 O CYS B 33 11.254 -0.125 11.689 1.00 0.00 O ATOM 441 CB CYS B 33 8.600 1.785 11.282 1.00 0.00 C ATOM 442 SG CYS B 33 7.615 3.182 10.631 1.00 0.00 S ATOM 0 H CYS B 33 9.251 -0.035 9.576 1.00 0.00 H new ATOM 0 HA CYS B 33 10.276 2.613 10.312 1.00 0.00 H new ATOM 0 HB2 CYS B 33 8.035 0.864 11.142 1.00 0.00 H new ATOM 0 HB3 CYS B 33 8.729 1.919 12.356 1.00 0.00 H new ATOM 447 N VAL B 34 11.587 1.998 12.394 1.00 0.00 N ATOM 448 CA VAL B 34 12.587 1.631 13.382 1.00 0.00 C ATOM 449 C VAL B 34 12.541 2.628 14.542 1.00 0.00 C ATOM 450 O VAL B 34 12.787 3.818 14.352 1.00 0.00 O ATOM 451 CB VAL B 34 13.965 1.542 12.725 1.00 0.00 C ATOM 452 CG1 VAL B 34 13.882 0.837 11.370 1.00 0.00 C ATOM 453 CG2 VAL B 34 14.596 2.929 12.583 1.00 0.00 C ATOM 0 H VAL B 34 11.381 2.996 12.346 1.00 0.00 H new ATOM 0 HA VAL B 34 12.374 0.644 13.792 1.00 0.00 H new ATOM 0 HB VAL B 34 14.607 0.947 13.374 1.00 0.00 H new ATOM 0 HG11 VAL B 34 14.875 0.787 10.924 1.00 0.00 H new ATOM 0 HG12 VAL B 34 13.495 -0.173 11.508 1.00 0.00 H new ATOM 0 HG13 VAL B 34 13.216 1.393 10.711 1.00 0.00 H new ATOM 0 HG21 VAL B 34 15.575 2.837 12.113 1.00 0.00 H new ATOM 0 HG22 VAL B 34 13.955 3.559 11.966 1.00 0.00 H new ATOM 0 HG23 VAL B 34 14.708 3.381 13.569 1.00 0.00 H new ATOM 463 N TYR B 35 12.223 2.106 15.717 1.00 0.00 N ATOM 464 CA TYR B 35 12.142 2.935 16.908 1.00 0.00 C ATOM 465 C TYR B 35 12.742 2.218 18.118 1.00 0.00 C ATOM 466 O TYR B 35 12.195 1.222 18.589 1.00 0.00 O ATOM 467 CB TYR B 35 10.651 3.170 17.157 1.00 0.00 C ATOM 468 CG TYR B 35 10.349 4.406 18.006 1.00 0.00 C ATOM 469 CD1 TYR B 35 10.308 4.305 19.382 1.00 0.00 C ATOM 470 CD2 TYR B 35 10.117 5.622 17.396 1.00 0.00 C ATOM 471 CE1 TYR B 35 10.024 5.469 20.181 1.00 0.00 C ATOM 472 CE2 TYR B 35 9.833 6.786 18.196 1.00 0.00 C ATOM 473 CZ TYR B 35 9.800 6.652 19.549 1.00 0.00 C ATOM 474 OH TYR B 35 9.532 7.750 20.304 1.00 0.00 O ATOM 0 H TYR B 35 12.018 1.119 15.870 1.00 0.00 H new ATOM 0 HA TYR B 35 12.694 3.864 16.767 1.00 0.00 H new ATOM 0 HB2 TYR B 35 10.144 3.269 16.197 1.00 0.00 H new ATOM 0 HB3 TYR B 35 10.233 2.292 17.650 1.00 0.00 H new ATOM 0 HD1 TYR B 35 10.489 3.353 19.859 1.00 0.00 H new ATOM 0 HD2 TYR B 35 10.148 5.701 16.319 1.00 0.00 H new ATOM 0 HE1 TYR B 35 9.990 5.404 21.258 1.00 0.00 H new ATOM 0 HE2 TYR B 35 9.650 7.744 17.732 1.00 0.00 H new ATOM 0 HH TYR B 35 9.394 8.524 19.719 1.00 0.00 H new ATOM 484 N ALA B 36 13.860 2.752 18.588 1.00 0.00 N ATOM 485 CA ALA B 36 14.541 2.175 19.734 1.00 0.00 C ATOM 486 C ALA B 36 14.852 3.280 20.747 1.00 0.00 C ATOM 487 O ALA B 36 15.163 4.407 20.365 1.00 0.00 O ATOM 488 CB ALA B 36 15.800 1.443 19.266 1.00 0.00 C ATOM 0 H ALA B 36 14.311 3.578 18.196 1.00 0.00 H new ATOM 0 HA ALA B 36 13.904 1.443 20.229 1.00 0.00 H new ATOM 0 HB1 ALA B 36 16.310 1.010 20.126 1.00 0.00 H new ATOM 0 HB2 ALA B 36 15.523 0.650 18.572 1.00 0.00 H new ATOM 0 HB3 ALA B 36 16.465 2.147 18.766 1.00 0.00 H new ATOM 494 N TYR B 37 14.756 2.918 22.018 1.00 0.00 N ATOM 495 CA TYR B 37 15.023 3.864 23.087 1.00 0.00 C ATOM 496 C TYR B 37 15.978 3.266 24.123 1.00 0.00 C ATOM 497 O TYR B 37 15.541 2.742 25.146 1.00 0.00 O ATOM 498 CB TYR B 37 13.673 4.138 23.754 1.00 0.00 C ATOM 499 CG TYR B 37 13.661 5.381 24.645 1.00 0.00 C ATOM 500 CD1 TYR B 37 14.248 5.342 25.894 1.00 0.00 C ATOM 501 CD2 TYR B 37 13.062 6.543 24.201 1.00 0.00 C ATOM 502 CE1 TYR B 37 14.236 6.512 26.732 1.00 0.00 C ATOM 503 CE2 TYR B 37 13.050 7.713 25.039 1.00 0.00 C ATOM 504 CZ TYR B 37 13.638 7.640 26.264 1.00 0.00 C ATOM 505 OH TYR B 37 13.626 8.746 27.056 1.00 0.00 O ATOM 0 H TYR B 37 14.497 1.982 22.331 1.00 0.00 H new ATOM 0 HA TYR B 37 15.486 4.768 22.692 1.00 0.00 H new ATOM 0 HB2 TYR B 37 12.913 4.250 22.981 1.00 0.00 H new ATOM 0 HB3 TYR B 37 13.392 3.271 24.353 1.00 0.00 H new ATOM 0 HD1 TYR B 37 14.716 4.433 26.242 1.00 0.00 H new ATOM 0 HD2 TYR B 37 12.602 6.574 23.224 1.00 0.00 H new ATOM 0 HE1 TYR B 37 14.692 6.494 27.711 1.00 0.00 H new ATOM 0 HE2 TYR B 37 12.585 8.628 24.703 1.00 0.00 H new ATOM 0 HH TYR B 37 13.166 9.476 26.591 1.00 0.00 H new ATOM 515 N VAL B 38 17.264 3.365 23.821 1.00 0.00 N ATOM 516 CA VAL B 38 18.285 2.841 24.712 1.00 0.00 C ATOM 517 C VAL B 38 18.842 3.980 25.568 1.00 0.00 C ATOM 518 O VAL B 38 19.024 5.095 25.082 1.00 0.00 O ATOM 519 CB VAL B 38 19.364 2.118 23.904 1.00 0.00 C ATOM 520 CG1 VAL B 38 20.465 1.579 24.819 1.00 0.00 C ATOM 521 CG2 VAL B 38 18.757 0.996 23.059 1.00 0.00 C ATOM 0 H VAL B 38 17.623 3.801 22.971 1.00 0.00 H new ATOM 0 HA VAL B 38 17.857 2.103 25.391 1.00 0.00 H new ATOM 0 HB VAL B 38 19.816 2.842 23.226 1.00 0.00 H new ATOM 0 HG11 VAL B 38 21.219 1.070 24.219 1.00 0.00 H new ATOM 0 HG12 VAL B 38 20.927 2.406 25.358 1.00 0.00 H new ATOM 0 HG13 VAL B 38 20.034 0.877 25.533 1.00 0.00 H new ATOM 0 HG21 VAL B 38 19.546 0.498 22.495 1.00 0.00 H new ATOM 0 HG22 VAL B 38 18.267 0.274 23.712 1.00 0.00 H new ATOM 0 HG23 VAL B 38 18.026 1.416 22.368 1.00 0.00 H new ATOM 531 N ARG B 39 19.097 3.660 26.828 1.00 0.00 N ATOM 532 CA ARG B 39 19.630 4.643 27.757 1.00 0.00 C ATOM 533 C ARG B 39 20.491 3.957 28.820 1.00 0.00 C ATOM 534 O ARG B 39 20.019 3.068 29.526 1.00 0.00 O ATOM 535 CB ARG B 39 18.504 5.418 28.444 1.00 0.00 C ATOM 536 CG ARG B 39 19.058 6.608 29.230 1.00 0.00 C ATOM 537 CD ARG B 39 18.042 7.107 30.259 1.00 0.00 C ATOM 538 NE ARG B 39 17.670 8.509 29.965 1.00 0.00 N ATOM 539 CZ ARG B 39 18.329 9.584 30.446 1.00 0.00 C ATOM 540 NH1 ARG B 39 19.402 9.426 31.250 1.00 0.00 N ATOM 541 NH2 ARG B 39 17.909 10.792 30.118 1.00 0.00 N ATOM 0 H ARG B 39 18.945 2.734 27.228 1.00 0.00 H new ATOM 0 HA ARG B 39 20.241 5.342 27.186 1.00 0.00 H new ATOM 0 HB2 ARG B 39 17.792 5.770 27.698 1.00 0.00 H new ATOM 0 HB3 ARG B 39 17.959 4.755 29.116 1.00 0.00 H new ATOM 0 HG2 ARG B 39 19.979 6.318 29.735 1.00 0.00 H new ATOM 0 HG3 ARG B 39 19.312 7.415 28.543 1.00 0.00 H new ATOM 0 HD2 ARG B 39 17.154 6.475 30.241 1.00 0.00 H new ATOM 0 HD3 ARG B 39 18.463 7.037 31.262 1.00 0.00 H new ATOM 0 HE ARG B 39 16.865 8.673 29.361 1.00 0.00 H new ATOM 0 HH11 ARG B 39 19.720 8.489 31.498 1.00 0.00 H new ATOM 0 HH12 ARG B 39 19.895 10.244 31.609 1.00 0.00 H new ATOM 0 HH21 ARG B 39 17.098 10.902 29.510 1.00 0.00 H new ATOM 0 HH22 ARG B 39 18.396 11.615 30.473 1.00 0.00 H new ATOM 554 N ILE B 40 21.738 4.397 28.899 1.00 0.00 N ATOM 555 CA ILE B 40 22.669 3.836 29.864 1.00 0.00 C ATOM 556 C ILE B 40 23.481 4.967 30.499 1.00 0.00 C ATOM 557 O ILE B 40 23.578 6.057 29.938 1.00 0.00 O ATOM 558 CB ILE B 40 23.529 2.753 29.211 1.00 0.00 C ATOM 559 CG1 ILE B 40 22.667 1.780 28.404 1.00 0.00 C ATOM 560 CG2 ILE B 40 24.385 2.030 30.253 1.00 0.00 C ATOM 561 CD1 ILE B 40 22.742 2.093 26.908 1.00 0.00 C ATOM 0 H ILE B 40 22.126 5.135 28.311 1.00 0.00 H new ATOM 0 HA ILE B 40 22.129 3.339 30.670 1.00 0.00 H new ATOM 0 HB ILE B 40 24.211 3.235 28.511 1.00 0.00 H new ATOM 0 HG12 ILE B 40 23.001 0.758 28.583 1.00 0.00 H new ATOM 0 HG13 ILE B 40 21.632 1.840 28.740 1.00 0.00 H new ATOM 0 HG21 ILE B 40 24.987 1.265 29.762 1.00 0.00 H new ATOM 0 HG22 ILE B 40 25.041 2.747 30.746 1.00 0.00 H new ATOM 0 HG23 ILE B 40 23.737 1.562 30.994 1.00 0.00 H new ATOM 0 HD11 ILE B 40 22.121 1.387 26.357 1.00 0.00 H new ATOM 0 HD12 ILE B 40 22.384 3.107 26.730 1.00 0.00 H new ATOM 0 HD13 ILE B 40 23.775 2.008 26.570 1.00 0.00 H new ATOM 573 N ARG B 41 24.044 4.668 31.660 1.00 0.00 N ATOM 574 CA ARG B 41 24.845 5.646 32.377 1.00 0.00 C ATOM 575 C ARG B 41 24.054 6.941 32.571 1.00 0.00 C ATOM 576 O ARG B 41 23.409 7.131 33.601 1.00 0.00 O ATOM 577 CB ARG B 41 26.141 5.955 31.624 1.00 0.00 C ATOM 578 CG ARG B 41 27.124 4.787 31.721 1.00 0.00 C ATOM 579 CD ARG B 41 27.373 4.400 33.180 1.00 0.00 C ATOM 580 NE ARG B 41 27.439 5.616 34.022 1.00 0.00 N ATOM 581 CZ ARG B 41 28.536 6.393 34.145 1.00 0.00 C ATOM 582 NH1 ARG B 41 29.670 6.087 33.481 1.00 0.00 N ATOM 583 NH2 ARG B 41 28.482 7.456 34.925 1.00 0.00 N ATOM 0 H ARG B 41 23.962 3.763 32.122 1.00 0.00 H new ATOM 0 HA ARG B 41 25.096 5.221 33.349 1.00 0.00 H new ATOM 0 HB2 ARG B 41 25.917 6.160 30.577 1.00 0.00 H new ATOM 0 HB3 ARG B 41 26.599 6.855 32.035 1.00 0.00 H new ATOM 0 HG2 ARG B 41 26.730 3.929 31.176 1.00 0.00 H new ATOM 0 HG3 ARG B 41 28.067 5.060 31.247 1.00 0.00 H new ATOM 0 HD2 ARG B 41 26.575 3.746 33.533 1.00 0.00 H new ATOM 0 HD3 ARG B 41 28.304 3.840 33.262 1.00 0.00 H new ATOM 0 HE ARG B 41 26.603 5.883 34.542 1.00 0.00 H new ATOM 0 HH11 ARG B 41 29.703 5.263 32.880 1.00 0.00 H new ATOM 0 HH12 ARG B 41 30.494 6.680 33.580 1.00 0.00 H new ATOM 0 HH21 ARG B 41 27.621 7.680 35.423 1.00 0.00 H new ATOM 0 HH22 ARG B 41 29.302 8.054 35.029 1.00 0.00 H new ATOM 596 N GLY B 42 24.128 7.798 31.563 1.00 0.00 N ATOM 597 CA GLY B 42 23.427 9.070 31.610 1.00 0.00 C ATOM 598 C GLY B 42 23.241 9.645 30.204 1.00 0.00 C ATOM 599 O GLY B 42 23.107 10.856 30.038 1.00 0.00 O ATOM 0 H GLY B 42 24.662 7.637 30.709 1.00 0.00 H new ATOM 0 HA2 GLY B 42 22.455 8.936 32.084 1.00 0.00 H new ATOM 0 HA3 GLY B 42 23.987 9.775 32.224 1.00 0.00 H new ATOM 603 N VAL B 43 23.238 8.749 29.228 1.00 0.00 N ATOM 604 CA VAL B 43 23.071 9.152 27.842 1.00 0.00 C ATOM 605 C VAL B 43 21.914 8.365 27.223 1.00 0.00 C ATOM 606 O VAL B 43 21.923 7.135 27.226 1.00 0.00 O ATOM 607 CB VAL B 43 24.387 8.976 27.084 1.00 0.00 C ATOM 608 CG1 VAL B 43 24.516 10.010 25.963 1.00 0.00 C ATOM 609 CG2 VAL B 43 25.583 9.048 28.036 1.00 0.00 C ATOM 0 H VAL B 43 23.349 7.745 29.370 1.00 0.00 H new ATOM 0 HA VAL B 43 22.815 10.210 27.780 1.00 0.00 H new ATOM 0 HB VAL B 43 24.381 7.986 26.628 1.00 0.00 H new ATOM 0 HG11 VAL B 43 25.461 9.863 25.439 1.00 0.00 H new ATOM 0 HG12 VAL B 43 23.690 9.891 25.262 1.00 0.00 H new ATOM 0 HG13 VAL B 43 24.489 11.013 26.388 1.00 0.00 H new ATOM 0 HG21 VAL B 43 26.506 8.920 27.471 1.00 0.00 H new ATOM 0 HG22 VAL B 43 25.594 10.018 28.534 1.00 0.00 H new ATOM 0 HG23 VAL B 43 25.502 8.258 28.782 1.00 0.00 H new ATOM 619 N LEU B 44 20.945 9.107 26.706 1.00 0.00 N ATOM 620 CA LEU B 44 19.784 8.494 26.084 1.00 0.00 C ATOM 621 C LEU B 44 19.949 8.524 24.564 1.00 0.00 C ATOM 622 O LEU B 44 20.013 9.597 23.964 1.00 0.00 O ATOM 623 CB LEU B 44 18.498 9.160 26.577 1.00 0.00 C ATOM 624 CG LEU B 44 17.320 9.148 25.601 1.00 0.00 C ATOM 625 CD1 LEU B 44 16.932 7.716 25.228 1.00 0.00 C ATOM 626 CD2 LEU B 44 16.134 9.935 26.162 1.00 0.00 C ATOM 0 H LEU B 44 20.941 10.127 26.705 1.00 0.00 H new ATOM 0 HA LEU B 44 19.705 7.447 26.375 1.00 0.00 H new ATOM 0 HB2 LEU B 44 18.187 8.666 27.498 1.00 0.00 H new ATOM 0 HB3 LEU B 44 18.723 10.196 26.831 1.00 0.00 H new ATOM 0 HG LEU B 44 17.632 9.647 24.684 1.00 0.00 H new ATOM 0 HD11 LEU B 44 16.092 7.736 24.533 1.00 0.00 H new ATOM 0 HD12 LEU B 44 17.781 7.220 24.757 1.00 0.00 H new ATOM 0 HD13 LEU B 44 16.646 7.171 26.127 1.00 0.00 H new ATOM 0 HD21 LEU B 44 15.311 9.910 25.448 1.00 0.00 H new ATOM 0 HD22 LEU B 44 15.813 9.487 27.102 1.00 0.00 H new ATOM 0 HD23 LEU B 44 16.433 10.969 26.336 1.00 0.00 H new ATOM 638 N VAL B 45 20.013 7.335 23.983 1.00 0.00 N ATOM 639 CA VAL B 45 20.170 7.212 22.544 1.00 0.00 C ATOM 640 C VAL B 45 18.840 6.775 21.926 1.00 0.00 C ATOM 641 O VAL B 45 18.497 5.594 21.955 1.00 0.00 O ATOM 642 CB VAL B 45 21.322 6.257 22.222 1.00 0.00 C ATOM 643 CG1 VAL B 45 21.874 6.518 20.820 1.00 0.00 C ATOM 644 CG2 VAL B 45 22.427 6.358 23.275 1.00 0.00 C ATOM 0 H VAL B 45 19.959 6.448 24.483 1.00 0.00 H new ATOM 0 HA VAL B 45 20.432 8.175 22.105 1.00 0.00 H new ATOM 0 HB VAL B 45 20.931 5.240 22.243 1.00 0.00 H new ATOM 0 HG11 VAL B 45 22.691 5.826 20.616 1.00 0.00 H new ATOM 0 HG12 VAL B 45 21.083 6.372 20.084 1.00 0.00 H new ATOM 0 HG13 VAL B 45 22.242 7.542 20.759 1.00 0.00 H new ATOM 0 HG21 VAL B 45 23.234 5.670 23.023 1.00 0.00 H new ATOM 0 HG22 VAL B 45 22.814 7.377 23.300 1.00 0.00 H new ATOM 0 HG23 VAL B 45 22.022 6.100 24.253 1.00 0.00 H new ATOM 654 N ARG B 46 18.128 7.750 21.382 1.00 0.00 N ATOM 655 CA ARG B 46 16.843 7.480 20.759 1.00 0.00 C ATOM 656 C ARG B 46 16.995 7.415 19.238 1.00 0.00 C ATOM 657 O ARG B 46 17.833 8.109 18.664 1.00 0.00 O ATOM 658 CB ARG B 46 15.820 8.560 21.117 1.00 0.00 C ATOM 659 CG ARG B 46 15.775 8.794 22.628 1.00 0.00 C ATOM 660 CD ARG B 46 14.765 9.886 22.984 1.00 0.00 C ATOM 661 NE ARG B 46 15.474 11.139 23.328 1.00 0.00 N ATOM 662 CZ ARG B 46 14.883 12.351 23.391 1.00 0.00 C ATOM 663 NH1 ARG B 46 13.564 12.484 23.133 1.00 0.00 N ATOM 664 NH2 ARG B 46 15.613 13.403 23.708 1.00 0.00 N ATOM 0 H ARG B 46 18.416 8.728 21.359 1.00 0.00 H new ATOM 0 HA ARG B 46 16.487 6.520 21.134 1.00 0.00 H new ATOM 0 HB2 ARG B 46 16.075 9.490 20.609 1.00 0.00 H new ATOM 0 HB3 ARG B 46 14.833 8.263 20.762 1.00 0.00 H new ATOM 0 HG2 ARG B 46 15.508 7.867 23.135 1.00 0.00 H new ATOM 0 HG3 ARG B 46 16.765 9.079 22.985 1.00 0.00 H new ATOM 0 HD2 ARG B 46 14.092 10.058 22.144 1.00 0.00 H new ATOM 0 HD3 ARG B 46 14.150 9.564 23.824 1.00 0.00 H new ATOM 0 HE ARG B 46 16.472 11.083 23.530 1.00 0.00 H new ATOM 0 HH11 ARG B 46 13.007 11.665 22.888 1.00 0.00 H new ATOM 0 HH12 ARG B 46 13.125 13.403 23.183 1.00 0.00 H new ATOM 0 HH21 ARG B 46 16.609 13.293 23.901 1.00 0.00 H new ATOM 0 HH22 ARG B 46 15.182 14.326 23.760 1.00 0.00 H new ATOM 677 N TYR B 47 16.171 6.576 18.628 1.00 0.00 N ATOM 678 CA TYR B 47 16.203 6.411 17.185 1.00 0.00 C ATOM 679 C TYR B 47 14.788 6.296 16.614 1.00 0.00 C ATOM 680 O TYR B 47 13.948 5.587 17.167 1.00 0.00 O ATOM 681 CB TYR B 47 16.953 5.103 16.926 1.00 0.00 C ATOM 682 CG TYR B 47 17.110 4.758 15.444 1.00 0.00 C ATOM 683 CD1 TYR B 47 17.126 5.764 14.499 1.00 0.00 C ATOM 684 CD2 TYR B 47 17.236 3.441 15.051 1.00 0.00 C ATOM 685 CE1 TYR B 47 17.274 5.440 13.104 1.00 0.00 C ATOM 686 CE2 TYR B 47 17.384 3.117 13.656 1.00 0.00 C ATOM 687 CZ TYR B 47 17.396 4.132 12.751 1.00 0.00 C ATOM 688 OH TYR B 47 17.535 3.826 11.433 1.00 0.00 O ATOM 0 H TYR B 47 15.477 6.003 19.107 1.00 0.00 H new ATOM 0 HA TYR B 47 16.682 7.268 16.712 1.00 0.00 H new ATOM 0 HB2 TYR B 47 17.942 5.167 17.380 1.00 0.00 H new ATOM 0 HB3 TYR B 47 16.426 4.289 17.424 1.00 0.00 H new ATOM 0 HD1 TYR B 47 17.027 6.795 14.806 1.00 0.00 H new ATOM 0 HD2 TYR B 47 17.224 2.653 15.790 1.00 0.00 H new ATOM 0 HE1 TYR B 47 17.288 6.218 12.355 1.00 0.00 H new ATOM 0 HE2 TYR B 47 17.483 2.090 13.335 1.00 0.00 H new ATOM 0 HH TYR B 47 17.532 2.852 11.321 1.00 0.00 H new ATOM 698 N ARG B 48 14.568 7.002 15.516 1.00 0.00 N ATOM 699 CA ARG B 48 13.269 6.988 14.864 1.00 0.00 C ATOM 700 C ARG B 48 13.426 7.229 13.362 1.00 0.00 C ATOM 701 O ARG B 48 14.086 8.181 12.947 1.00 0.00 O ATOM 702 CB ARG B 48 12.347 8.058 15.452 1.00 0.00 C ATOM 703 CG ARG B 48 13.061 9.408 15.542 1.00 0.00 C ATOM 704 CD ARG B 48 12.518 10.239 16.706 1.00 0.00 C ATOM 705 NE ARG B 48 12.435 11.664 16.316 1.00 0.00 N ATOM 706 CZ ARG B 48 11.614 12.139 15.355 1.00 0.00 C ATOM 707 NH1 ARG B 48 10.798 11.305 14.677 1.00 0.00 N ATOM 708 NH2 ARG B 48 11.622 13.432 15.088 1.00 0.00 N ATOM 0 H ARG B 48 15.267 7.588 15.060 1.00 0.00 H new ATOM 0 HA ARG B 48 12.824 6.008 15.033 1.00 0.00 H new ATOM 0 HB2 ARG B 48 11.455 8.155 14.833 1.00 0.00 H new ATOM 0 HB3 ARG B 48 12.015 7.752 16.444 1.00 0.00 H new ATOM 0 HG2 ARG B 48 14.131 9.249 15.672 1.00 0.00 H new ATOM 0 HG3 ARG B 48 12.931 9.955 14.608 1.00 0.00 H new ATOM 0 HD2 ARG B 48 11.532 9.875 16.995 1.00 0.00 H new ATOM 0 HD3 ARG B 48 13.166 10.129 17.576 1.00 0.00 H new ATOM 0 HE ARG B 48 13.035 12.329 16.804 1.00 0.00 H new ATOM 0 HH11 ARG B 48 10.798 10.307 14.889 1.00 0.00 H new ATOM 0 HH12 ARG B 48 10.181 11.672 13.953 1.00 0.00 H new ATOM 0 HH21 ARG B 48 12.242 14.056 15.605 1.00 0.00 H new ATOM 0 HH22 ARG B 48 11.008 13.807 14.365 1.00 0.00 H new ATOM 721 N ARG B 49 12.808 6.350 12.586 1.00 0.00 N ATOM 722 CA ARG B 49 12.871 6.455 11.138 1.00 0.00 C ATOM 723 C ARG B 49 11.961 5.410 10.490 1.00 0.00 C ATOM 724 O ARG B 49 11.679 4.372 11.086 1.00 0.00 O ATOM 725 CB ARG B 49 14.302 6.259 10.633 1.00 0.00 C ATOM 726 CG ARG B 49 14.544 7.053 9.349 1.00 0.00 C ATOM 727 CD ARG B 49 14.195 6.219 8.114 1.00 0.00 C ATOM 728 NE ARG B 49 13.509 7.063 7.111 1.00 0.00 N ATOM 729 CZ ARG B 49 14.145 7.754 6.141 1.00 0.00 C ATOM 730 NH1 ARG B 49 15.490 7.707 6.035 1.00 0.00 N ATOM 731 NH2 ARG B 49 13.432 8.477 5.297 1.00 0.00 N ATOM 0 H ARG B 49 12.261 5.562 12.933 1.00 0.00 H new ATOM 0 HA ARG B 49 12.535 7.455 10.863 1.00 0.00 H new ATOM 0 HB2 ARG B 49 15.009 6.577 11.400 1.00 0.00 H new ATOM 0 HB3 ARG B 49 14.485 5.200 10.450 1.00 0.00 H new ATOM 0 HG2 ARG B 49 13.942 7.962 9.360 1.00 0.00 H new ATOM 0 HG3 ARG B 49 15.588 7.363 9.300 1.00 0.00 H new ATOM 0 HD2 ARG B 49 15.102 5.793 7.684 1.00 0.00 H new ATOM 0 HD3 ARG B 49 13.555 5.384 8.398 1.00 0.00 H new ATOM 0 HE ARG B 49 12.492 7.127 7.155 1.00 0.00 H new ATOM 0 HH11 ARG B 49 16.034 7.146 6.691 1.00 0.00 H new ATOM 0 HH12 ARG B 49 15.962 8.232 5.299 1.00 0.00 H new ATOM 0 HH21 ARG B 49 12.416 8.508 5.384 1.00 0.00 H new ATOM 0 HH22 ARG B 49 13.897 9.005 4.559 1.00 0.00 H new ATOM 744 N CYS B 50 11.526 5.721 9.278 1.00 0.00 N ATOM 745 CA CYS B 50 10.654 4.821 8.542 1.00 0.00 C ATOM 746 C CYS B 50 10.920 5.009 7.048 1.00 0.00 C ATOM 747 O CYS B 50 11.125 6.131 6.586 1.00 0.00 O ATOM 748 CB CYS B 50 9.182 5.049 8.893 1.00 0.00 C ATOM 749 SG CYS B 50 8.771 4.831 10.663 1.00 0.00 S ATOM 0 H CYS B 50 11.761 6.584 8.787 1.00 0.00 H new ATOM 0 HA CYS B 50 10.871 3.790 8.821 1.00 0.00 H new ATOM 0 HB2 CYS B 50 8.904 6.059 8.592 1.00 0.00 H new ATOM 0 HB3 CYS B 50 8.573 4.362 8.306 1.00 0.00 H new ATOM 754 N TRP B 51 10.909 3.894 6.332 1.00 0.00 N ATOM 755 CA TRP B 51 11.147 3.921 4.899 1.00 0.00 C ATOM 756 C TRP B 51 9.936 3.293 4.207 1.00 0.00 C ATOM 757 O TRP B 51 9.932 2.097 3.920 1.00 0.00 O ATOM 758 CB TRP B 51 12.463 3.226 4.549 1.00 0.00 C ATOM 759 CG TRP B 51 13.692 4.132 4.649 1.00 0.00 C ATOM 760 CD1 TRP B 51 13.965 5.234 3.937 1.00 0.00 C ATOM 761 CD2 TRP B 51 14.810 3.968 5.546 1.00 0.00 C ATOM 762 NE1 TRP B 51 15.172 5.790 4.308 1.00 0.00 N ATOM 763 CE2 TRP B 51 15.702 4.996 5.318 1.00 0.00 C ATOM 764 CE3 TRP B 51 15.060 2.984 6.519 1.00 0.00 C ATOM 765 CZ2 TRP B 51 16.904 5.139 6.022 1.00 0.00 C ATOM 766 CZ3 TRP B 51 16.265 3.140 7.214 1.00 0.00 C ATOM 767 CH2 TRP B 51 17.174 4.169 6.996 1.00 0.00 C ATOM 0 H TRP B 51 10.739 2.965 6.718 1.00 0.00 H new ATOM 0 HA TRP B 51 11.257 4.946 4.545 1.00 0.00 H new ATOM 0 HB2 TRP B 51 12.599 2.372 5.213 1.00 0.00 H new ATOM 0 HB3 TRP B 51 12.396 2.833 3.535 1.00 0.00 H new ATOM 0 HD1 TRP B 51 13.321 5.636 3.169 1.00 0.00 H new ATOM 0 HE1 TRP B 51 15.597 6.629 3.914 1.00 0.00 H new ATOM 0 HE3 TRP B 51 14.376 2.172 6.715 1.00 0.00 H new ATOM 0 HZ2 TRP B 51 17.586 5.953 5.825 1.00 0.00 H new ATOM 0 HZ3 TRP B 51 16.505 2.410 7.973 1.00 0.00 H new ATOM 0 HH2 TRP B 51 18.084 4.220 7.575 1.00 0.00 H new