USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 165 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 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= -0.433 USER MOD ----------------------------------------------------------------- ATOM 51 N CYS A 3 -11.226 -1.467 1.342 1.00 0.00 N ATOM 52 CA CYS A 3 -9.817 -1.560 1.683 1.00 0.00 C ATOM 53 C CYS A 3 -9.143 -2.509 0.690 1.00 0.00 C ATOM 54 O CYS A 3 -9.740 -3.499 0.270 1.00 0.00 O ATOM 55 CB CYS A 3 -9.614 -2.012 3.131 1.00 0.00 C ATOM 56 SG CYS A 3 -10.340 -0.901 4.391 1.00 0.00 S ATOM 0 HA CYS A 3 -9.358 -0.574 1.611 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.046 -3.005 3.251 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.545 -2.105 3.321 1.00 0.00 H new ATOM 61 N VAL A 4 -7.910 -2.172 0.342 1.00 0.00 N ATOM 62 CA VAL A 4 -7.149 -2.982 -0.595 1.00 0.00 C ATOM 63 C VAL A 4 -5.658 -2.858 -0.275 1.00 0.00 C ATOM 64 O VAL A 4 -5.230 -1.882 0.339 1.00 0.00 O ATOM 65 CB VAL A 4 -7.489 -2.579 -2.031 1.00 0.00 C ATOM 66 CG1 VAL A 4 -8.986 -2.732 -2.304 1.00 0.00 C ATOM 67 CG2 VAL A 4 -7.021 -1.152 -2.325 1.00 0.00 C ATOM 0 H VAL A 4 -7.419 -1.349 0.692 1.00 0.00 H new ATOM 0 HA VAL A 4 -7.416 -4.034 -0.496 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.956 -3.252 -2.703 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -9.200 -2.439 -3.332 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -9.279 -3.771 -2.155 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -9.547 -2.095 -1.621 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.275 -0.890 -3.352 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.513 -0.460 -1.642 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.941 -1.088 -2.191 1.00 0.00 H new ATOM 77 N TYR A 5 -4.908 -3.861 -0.706 1.00 0.00 N ATOM 78 CA TYR A 5 -3.474 -3.876 -0.474 1.00 0.00 C ATOM 79 C TYR A 5 -2.717 -3.306 -1.676 1.00 0.00 C ATOM 80 O TYR A 5 -3.055 -3.598 -2.822 1.00 0.00 O ATOM 81 CB TYR A 5 -3.091 -5.347 -0.297 1.00 0.00 C ATOM 82 CG TYR A 5 -4.192 -6.206 0.328 1.00 0.00 C ATOM 83 CD1 TYR A 5 -4.906 -5.732 1.410 1.00 0.00 C ATOM 84 CD2 TYR A 5 -4.471 -7.454 -0.191 1.00 0.00 C ATOM 85 CE1 TYR A 5 -5.942 -6.541 1.998 1.00 0.00 C ATOM 86 CE2 TYR A 5 -5.508 -8.262 0.398 1.00 0.00 C ATOM 87 CZ TYR A 5 -6.192 -7.766 1.463 1.00 0.00 C ATOM 88 OH TYR A 5 -7.171 -8.529 2.019 1.00 0.00 O ATOM 0 H TYR A 5 -5.266 -4.669 -1.215 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.220 -3.270 0.395 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.828 -5.763 -1.270 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.199 -5.407 0.327 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.688 -4.755 1.815 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.912 -7.824 -1.038 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.508 -6.183 2.845 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.737 -9.240 0.002 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.240 -9.378 1.534 1.00 0.00 H new ATOM 98 N ALA A 6 -1.708 -2.503 -1.372 1.00 0.00 N ATOM 99 CA ALA A 6 -0.901 -1.889 -2.413 1.00 0.00 C ATOM 100 C ALA A 6 0.520 -1.673 -1.890 1.00 0.00 C ATOM 101 O ALA A 6 0.737 -1.607 -0.681 1.00 0.00 O ATOM 102 CB ALA A 6 -1.560 -0.586 -2.868 1.00 0.00 C ATOM 0 H ALA A 6 -1.431 -2.263 -0.420 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.836 -2.542 -3.283 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.955 -0.125 -3.649 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.555 -0.799 -3.258 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.640 0.096 -2.022 1.00 0.00 H new ATOM 108 N TYR A 7 1.452 -1.568 -2.826 1.00 0.00 N ATOM 109 CA TYR A 7 2.846 -1.360 -2.474 1.00 0.00 C ATOM 110 C TYR A 7 3.350 -0.015 -3.000 1.00 0.00 C ATOM 111 O TYR A 7 2.782 0.540 -3.939 1.00 0.00 O ATOM 112 CB TYR A 7 3.626 -2.486 -3.157 1.00 0.00 C ATOM 113 CG TYR A 7 3.004 -3.872 -2.976 1.00 0.00 C ATOM 114 CD1 TYR A 7 3.232 -4.584 -1.816 1.00 0.00 C ATOM 115 CD2 TYR A 7 2.216 -4.411 -3.973 1.00 0.00 C ATOM 116 CE1 TYR A 7 2.647 -5.889 -1.645 1.00 0.00 C ATOM 117 CE2 TYR A 7 1.631 -5.715 -3.802 1.00 0.00 C ATOM 118 CZ TYR A 7 1.875 -6.390 -2.647 1.00 0.00 C ATOM 119 OH TYR A 7 1.323 -7.622 -2.486 1.00 0.00 O ATOM 0 H TYR A 7 1.269 -1.623 -3.828 1.00 0.00 H new ATOM 0 HA TYR A 7 2.972 -1.360 -1.391 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.700 -2.269 -4.223 1.00 0.00 H new ATOM 0 HB3 TYR A 7 4.642 -2.501 -2.763 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.849 -4.163 -1.036 1.00 0.00 H new ATOM 0 HD2 TYR A 7 2.038 -3.854 -4.881 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.817 -6.457 -0.742 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.012 -6.148 -4.574 1.00 0.00 H new ATOM 0 HH TYR A 7 0.796 -7.851 -3.280 1.00 0.00 H new ATOM 129 N VAL A 8 4.411 0.470 -2.372 1.00 0.00 N ATOM 130 CA VAL A 8 4.998 1.740 -2.765 1.00 0.00 C ATOM 131 C VAL A 8 6.522 1.642 -2.677 1.00 0.00 C ATOM 132 O VAL A 8 7.053 0.782 -1.974 1.00 0.00 O ATOM 133 CB VAL A 8 4.421 2.870 -1.911 1.00 0.00 C ATOM 134 CG1 VAL A 8 4.353 2.463 -0.437 1.00 0.00 C ATOM 135 CG2 VAL A 8 5.227 4.158 -2.087 1.00 0.00 C ATOM 0 H VAL A 8 4.880 0.006 -1.594 1.00 0.00 H new ATOM 0 HA VAL A 8 4.747 1.973 -3.800 1.00 0.00 H new ATOM 0 HB VAL A 8 3.404 3.062 -2.253 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.939 3.284 0.148 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.716 1.585 -0.331 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.355 2.230 -0.077 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.795 4.945 -1.469 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.260 3.985 -1.785 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.201 4.463 -3.133 1.00 0.00 H new ATOM 145 N ARG A 9 7.184 2.534 -3.399 1.00 0.00 N ATOM 146 CA ARG A 9 8.636 2.559 -3.410 1.00 0.00 C ATOM 147 C ARG A 9 9.158 3.591 -2.408 1.00 0.00 C ATOM 148 O ARG A 9 9.004 4.794 -2.614 1.00 0.00 O ATOM 149 CB ARG A 9 9.170 2.897 -4.804 1.00 0.00 C ATOM 150 CG ARG A 9 10.518 3.615 -4.715 1.00 0.00 C ATOM 151 CD ARG A 9 11.301 3.475 -6.022 1.00 0.00 C ATOM 152 NE ARG A 9 11.452 4.799 -6.666 1.00 0.00 N ATOM 153 CZ ARG A 9 12.270 5.773 -6.213 1.00 0.00 C ATOM 154 NH1 ARG A 9 13.020 5.578 -5.107 1.00 0.00 N ATOM 155 NH2 ARG A 9 12.326 6.918 -6.867 1.00 0.00 N ATOM 0 H ARG A 9 6.741 3.245 -3.981 1.00 0.00 H new ATOM 0 HA ARG A 9 8.986 1.566 -3.129 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.279 1.983 -5.387 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.452 3.527 -5.329 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.358 4.670 -4.494 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.101 3.202 -3.892 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.282 3.044 -5.823 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.783 2.791 -6.694 1.00 0.00 H new ATOM 0 HE ARG A 9 10.903 4.988 -7.505 1.00 0.00 H new ATOM 0 HH11 ARG A 9 12.971 4.690 -4.608 1.00 0.00 H new ATOM 0 HH12 ARG A 9 13.636 6.319 -4.771 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.756 7.057 -7.702 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.939 7.664 -6.538 1.00 0.00 H new ATOM 169 N ILE A 10 9.764 3.083 -1.345 1.00 0.00 N ATOM 170 CA ILE A 10 10.309 3.945 -0.311 1.00 0.00 C ATOM 171 C ILE A 10 11.700 3.446 0.083 1.00 0.00 C ATOM 172 O ILE A 10 11.888 2.257 0.338 1.00 0.00 O ATOM 173 CB ILE A 10 9.337 4.050 0.866 1.00 0.00 C ATOM 174 CG1 ILE A 10 8.183 5.001 0.542 1.00 0.00 C ATOM 175 CG2 ILE A 10 10.069 4.453 2.148 1.00 0.00 C ATOM 176 CD1 ILE A 10 8.280 6.283 1.371 1.00 0.00 C ATOM 0 H ILE A 10 9.889 2.085 -1.178 1.00 0.00 H new ATOM 0 HA ILE A 10 10.430 4.961 -0.687 1.00 0.00 H new ATOM 0 HB ILE A 10 8.903 3.065 1.039 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.198 5.248 -0.520 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.232 4.506 0.741 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.355 4.520 2.969 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.825 3.705 2.386 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.549 5.421 2.004 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.448 6.942 1.121 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.240 6.034 2.432 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.221 6.788 1.152 1.00 0.00 H new ATOM 188 N ARG A 11 12.640 4.379 0.121 1.00 0.00 N ATOM 189 CA ARG A 11 14.009 4.048 0.479 1.00 0.00 C ATOM 190 C ARG A 11 14.603 3.070 -0.537 1.00 0.00 C ATOM 191 O ARG A 11 15.366 2.177 -0.172 1.00 0.00 O ATOM 192 CB ARG A 11 14.078 3.426 1.875 1.00 0.00 C ATOM 193 CG ARG A 11 13.850 4.482 2.958 1.00 0.00 C ATOM 194 CD ARG A 11 15.135 4.745 3.746 1.00 0.00 C ATOM 195 NE ARG A 11 14.824 4.902 5.185 1.00 0.00 N ATOM 196 CZ ARG A 11 14.400 6.055 5.746 1.00 0.00 C ATOM 197 NH1 ARG A 11 14.234 7.163 4.993 1.00 0.00 N ATOM 198 NH2 ARG A 11 14.152 6.082 7.042 1.00 0.00 N ATOM 0 H ARG A 11 12.481 5.364 -0.090 1.00 0.00 H new ATOM 0 HA ARG A 11 14.585 4.974 0.477 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.328 2.640 1.964 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.051 2.956 2.020 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.504 5.409 2.500 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.065 4.149 3.637 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.833 3.920 3.604 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.624 5.644 3.371 1.00 0.00 H new ATOM 0 HE ARG A 11 14.937 4.089 5.790 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.429 7.133 3.992 1.00 0.00 H new ATOM 0 HH12 ARG A 11 13.913 8.030 5.425 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.281 5.240 7.604 1.00 0.00 H new ATOM 0 HH22 ARG A 11 13.831 6.944 7.482 1.00 0.00 H new ATOM 212 N GLY A 12 14.229 3.272 -1.792 1.00 0.00 N ATOM 213 CA GLY A 12 14.715 2.420 -2.864 1.00 0.00 C ATOM 214 C GLY A 12 14.261 0.973 -2.662 1.00 0.00 C ATOM 215 O GLY A 12 14.789 0.059 -3.294 1.00 0.00 O ATOM 0 H GLY A 12 13.595 4.013 -2.090 1.00 0.00 H new ATOM 0 HA2 GLY A 12 14.349 2.790 -3.822 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.804 2.462 -2.902 1.00 0.00 H new ATOM 218 N VAL A 13 13.288 0.809 -1.778 1.00 0.00 N ATOM 219 CA VAL A 13 12.757 -0.511 -1.485 1.00 0.00 C ATOM 220 C VAL A 13 11.242 -0.505 -1.695 1.00 0.00 C ATOM 221 O VAL A 13 10.619 0.555 -1.717 1.00 0.00 O ATOM 222 CB VAL A 13 13.163 -0.936 -0.072 1.00 0.00 C ATOM 223 CG1 VAL A 13 13.112 -2.458 0.078 1.00 0.00 C ATOM 224 CG2 VAL A 13 14.548 -0.395 0.287 1.00 0.00 C ATOM 0 H VAL A 13 12.853 1.569 -1.255 1.00 0.00 H new ATOM 0 HA VAL A 13 13.176 -1.251 -2.166 1.00 0.00 H new ATOM 0 HB VAL A 13 12.445 -0.506 0.627 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.405 -2.734 1.091 1.00 0.00 H new ATOM 0 HG12 VAL A 13 12.098 -2.809 -0.115 1.00 0.00 H new ATOM 0 HG13 VAL A 13 13.797 -2.917 -0.635 1.00 0.00 H new ATOM 0 HG21 VAL A 13 14.812 -0.712 1.296 1.00 0.00 H new ATOM 0 HG22 VAL A 13 15.284 -0.781 -0.419 1.00 0.00 H new ATOM 0 HG23 VAL A 13 14.537 0.694 0.240 1.00 0.00 H new ATOM 234 N LEU A 14 10.692 -1.701 -1.845 1.00 0.00 N ATOM 235 CA LEU A 14 9.262 -1.847 -2.053 1.00 0.00 C ATOM 236 C LEU A 14 8.592 -2.207 -0.726 1.00 0.00 C ATOM 237 O LEU A 14 8.825 -3.284 -0.180 1.00 0.00 O ATOM 238 CB LEU A 14 8.983 -2.851 -3.174 1.00 0.00 C ATOM 239 CG LEU A 14 7.672 -2.656 -3.938 1.00 0.00 C ATOM 240 CD1 LEU A 14 6.907 -1.440 -3.413 1.00 0.00 C ATOM 241 CD2 LEU A 14 7.922 -2.569 -5.445 1.00 0.00 C ATOM 0 H LEU A 14 11.212 -2.578 -1.827 1.00 0.00 H new ATOM 0 HA LEU A 14 8.828 -0.904 -2.385 1.00 0.00 H new ATOM 0 HB2 LEU A 14 9.806 -2.807 -3.887 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.985 -3.853 -2.746 1.00 0.00 H new ATOM 0 HG LEU A 14 7.044 -3.530 -3.766 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.979 -1.324 -3.973 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.678 -1.582 -2.357 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.518 -0.546 -3.534 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.973 -2.430 -5.964 1.00 0.00 H new ATOM 0 HD22 LEU A 14 8.578 -1.725 -5.657 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.393 -3.490 -5.789 1.00 0.00 H new ATOM 253 N VAL A 15 7.772 -1.284 -0.244 1.00 0.00 N ATOM 254 CA VAL A 15 7.067 -1.490 1.009 1.00 0.00 C ATOM 255 C VAL A 15 5.596 -1.796 0.717 1.00 0.00 C ATOM 256 O VAL A 15 5.020 -1.254 -0.224 1.00 0.00 O ATOM 257 CB VAL A 15 7.254 -0.276 1.921 1.00 0.00 C ATOM 258 CG1 VAL A 15 7.186 -0.681 3.395 1.00 0.00 C ATOM 259 CG2 VAL A 15 8.568 0.445 1.611 1.00 0.00 C ATOM 0 H VAL A 15 7.580 -0.392 -0.699 1.00 0.00 H new ATOM 0 HA VAL A 15 7.479 -2.347 1.542 1.00 0.00 H new ATOM 0 HB VAL A 15 6.436 0.418 1.726 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.322 0.201 4.021 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.215 -1.129 3.605 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.973 -1.404 3.610 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.677 1.304 2.273 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.403 -0.239 1.764 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.561 0.784 0.575 1.00 0.00 H new ATOM 269 N ARG A 16 5.031 -2.665 1.543 1.00 0.00 N ATOM 270 CA ARG A 16 3.639 -3.050 1.385 1.00 0.00 C ATOM 271 C ARG A 16 2.759 -2.275 2.367 1.00 0.00 C ATOM 272 O ARG A 16 3.155 -2.037 3.507 1.00 0.00 O ATOM 273 CB ARG A 16 3.453 -4.551 1.619 1.00 0.00 C ATOM 274 CG ARG A 16 4.714 -5.327 1.234 1.00 0.00 C ATOM 275 CD ARG A 16 4.413 -6.818 1.072 1.00 0.00 C ATOM 276 NE ARG A 16 5.308 -7.612 1.942 1.00 0.00 N ATOM 277 CZ ARG A 16 6.529 -8.053 1.571 1.00 0.00 C ATOM 278 NH1 ARG A 16 7.010 -7.780 0.340 1.00 0.00 N ATOM 279 NH2 ARG A 16 7.244 -8.755 2.429 1.00 0.00 N ATOM 0 H ARG A 16 5.512 -3.113 2.323 1.00 0.00 H new ATOM 0 HA ARG A 16 3.344 -2.814 0.363 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.216 -4.732 2.667 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.607 -4.912 1.034 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.119 -4.931 0.303 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.478 -5.188 1.998 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.372 -7.017 1.328 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.547 -7.114 0.032 1.00 0.00 H new ATOM 0 HE ARG A 16 4.982 -7.841 2.881 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.450 -7.237 -0.317 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.933 -8.117 0.067 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.873 -8.957 3.357 1.00 0.00 H new ATOM 0 HH22 ARG A 16 8.168 -9.096 2.164 1.00 0.00 H new ATOM 293 N TYR A 17 1.581 -1.902 1.890 1.00 0.00 N ATOM 294 CA TYR A 17 0.641 -1.158 2.711 1.00 0.00 C ATOM 295 C TYR A 17 -0.802 -1.462 2.306 1.00 0.00 C ATOM 296 O TYR A 17 -1.041 -2.142 1.309 1.00 0.00 O ATOM 297 CB TYR A 17 0.931 0.321 2.449 1.00 0.00 C ATOM 298 CG TYR A 17 0.442 0.820 1.088 1.00 0.00 C ATOM 299 CD1 TYR A 17 -0.843 1.305 0.951 1.00 0.00 C ATOM 300 CD2 TYR A 17 1.285 0.783 -0.004 1.00 0.00 C ATOM 301 CE1 TYR A 17 -1.303 1.774 -0.330 1.00 0.00 C ATOM 302 CE2 TYR A 17 0.825 1.252 -1.285 1.00 0.00 C ATOM 303 CZ TYR A 17 -0.447 1.724 -1.385 1.00 0.00 C ATOM 304 OH TYR A 17 -0.881 2.167 -2.595 1.00 0.00 O ATOM 0 H TYR A 17 1.256 -2.101 0.944 1.00 0.00 H new ATOM 0 HA TYR A 17 0.753 -1.427 3.761 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.463 0.917 3.232 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.006 0.488 2.521 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.504 1.333 1.805 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.290 0.402 0.102 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.306 2.157 -0.450 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.475 1.230 -2.147 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.163 2.072 -3.255 1.00 0.00 H new ATOM 314 N ARG A 18 -1.728 -0.944 3.100 1.00 0.00 N ATOM 315 CA ARG A 18 -3.142 -1.151 2.836 1.00 0.00 C ATOM 316 C ARG A 18 -3.914 0.156 3.023 1.00 0.00 C ATOM 317 O ARG A 18 -3.763 0.831 4.040 1.00 0.00 O ATOM 318 CB ARG A 18 -3.724 -2.217 3.767 1.00 0.00 C ATOM 319 CG ARG A 18 -2.917 -3.514 3.688 1.00 0.00 C ATOM 320 CD ARG A 18 -3.382 -4.515 4.749 1.00 0.00 C ATOM 321 NE ARG A 18 -4.391 -3.886 5.629 1.00 0.00 N ATOM 322 CZ ARG A 18 -4.092 -3.190 6.747 1.00 0.00 C ATOM 323 NH1 ARG A 18 -2.808 -3.028 7.130 1.00 0.00 N ATOM 324 NH2 ARG A 18 -5.074 -2.671 7.460 1.00 0.00 N ATOM 0 H ARG A 18 -1.527 -0.381 3.927 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.241 -1.490 1.805 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.726 -1.848 4.792 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.762 -2.413 3.497 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.024 -3.954 2.696 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.858 -3.297 3.827 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.806 -5.397 4.268 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.531 -4.852 5.341 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.374 -3.984 5.376 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.055 -3.433 6.574 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.591 -2.501 7.976 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.042 -2.798 7.164 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.865 -2.143 8.307 1.00 0.00 H new ATOM 338 N ARG A 19 -4.725 0.475 2.024 1.00 0.00 N ATOM 339 CA ARG A 19 -5.521 1.689 2.066 1.00 0.00 C ATOM 340 C ARG A 19 -6.962 1.394 1.644 1.00 0.00 C ATOM 341 O ARG A 19 -7.229 0.380 1.000 1.00 0.00 O ATOM 342 CB ARG A 19 -4.937 2.762 1.144 1.00 0.00 C ATOM 343 CG ARG A 19 -3.657 3.355 1.736 1.00 0.00 C ATOM 344 CD ARG A 19 -3.504 4.827 1.347 1.00 0.00 C ATOM 345 NE ARG A 19 -4.581 5.629 1.969 1.00 0.00 N ATOM 346 CZ ARG A 19 -4.480 6.946 2.248 1.00 0.00 C ATOM 347 NH1 ARG A 19 -3.346 7.622 1.963 1.00 0.00 N ATOM 348 NH2 ARG A 19 -5.505 7.564 2.805 1.00 0.00 N ATOM 0 H ARG A 19 -4.847 -0.087 1.181 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.507 2.059 3.091 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.724 2.330 0.166 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.671 3.553 0.990 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.677 3.262 2.822 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.794 2.790 1.384 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.531 5.198 1.669 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.542 4.931 0.263 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.455 5.157 2.202 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.558 7.138 1.534 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.278 8.617 2.177 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.358 7.047 3.018 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.444 8.559 3.022 1.00 0.00 H new ATOM 362 N CYS A 20 -7.853 2.298 2.024 1.00 0.00 N ATOM 363 CA CYS A 20 -9.260 2.147 1.693 1.00 0.00 C ATOM 364 C CYS A 20 -9.732 3.429 1.003 1.00 0.00 C ATOM 365 O CYS A 20 -9.485 4.529 1.495 1.00 0.00 O ATOM 366 CB CYS A 20 -10.100 1.822 2.930 1.00 0.00 C ATOM 367 SG CYS A 20 -9.263 0.769 4.171 1.00 0.00 S ATOM 0 H CYS A 20 -7.628 3.138 2.558 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.388 1.303 1.015 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -10.395 2.756 3.407 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -11.015 1.324 2.610 1.00 0.00 H new