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 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 51 N CYS A 3 -11.235 -1.476 0.612 1.00 0.00 N ATOM 52 CA CYS A 3 -9.806 -1.333 0.829 1.00 0.00 C ATOM 53 C CYS A 3 -9.090 -2.448 0.064 1.00 0.00 C ATOM 54 O CYS A 3 -9.666 -3.506 -0.181 1.00 0.00 O ATOM 55 CB CYS A 3 -9.456 -1.347 2.319 1.00 0.00 C ATOM 56 SG CYS A 3 -10.296 -0.063 3.317 1.00 0.00 S ATOM 0 HA CYS A 3 -9.474 -0.365 0.454 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -9.706 -2.326 2.727 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.378 -1.223 2.426 1.00 0.00 H new ATOM 61 N VAL A 4 -7.844 -2.171 -0.291 1.00 0.00 N ATOM 62 CA VAL A 4 -7.043 -3.138 -1.023 1.00 0.00 C ATOM 63 C VAL A 4 -5.567 -2.943 -0.670 1.00 0.00 C ATOM 64 O VAL A 4 -5.159 -1.854 -0.269 1.00 0.00 O ATOM 65 CB VAL A 4 -7.319 -3.017 -2.523 1.00 0.00 C ATOM 66 CG1 VAL A 4 -8.810 -3.183 -2.822 1.00 0.00 C ATOM 67 CG2 VAL A 4 -6.795 -1.688 -3.072 1.00 0.00 C ATOM 0 H VAL A 4 -7.370 -1.292 -0.086 1.00 0.00 H new ATOM 0 HA VAL A 4 -7.315 -4.154 -0.736 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.785 -3.822 -3.027 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.978 -3.093 -3.895 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -9.142 -4.165 -2.484 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -9.374 -2.410 -2.300 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.004 -1.628 -4.140 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.288 -0.863 -2.559 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.719 -1.626 -2.909 1.00 0.00 H new ATOM 77 N TYR A 5 -4.806 -4.016 -0.830 1.00 0.00 N ATOM 78 CA TYR A 5 -3.384 -3.977 -0.533 1.00 0.00 C ATOM 79 C TYR A 5 -2.578 -3.562 -1.765 1.00 0.00 C ATOM 80 O TYR A 5 -2.886 -3.977 -2.881 1.00 0.00 O ATOM 81 CB TYR A 5 -2.996 -5.403 -0.140 1.00 0.00 C ATOM 82 CG TYR A 5 -4.125 -6.195 0.524 1.00 0.00 C ATOM 83 CD1 TYR A 5 -4.884 -5.613 1.519 1.00 0.00 C ATOM 84 CD2 TYR A 5 -4.384 -7.491 0.127 1.00 0.00 C ATOM 85 CE1 TYR A 5 -5.946 -6.358 2.143 1.00 0.00 C ATOM 86 CE2 TYR A 5 -5.447 -8.236 0.752 1.00 0.00 C ATOM 87 CZ TYR A 5 -6.175 -7.633 1.729 1.00 0.00 C ATOM 88 OH TYR A 5 -7.178 -8.336 2.319 1.00 0.00 O ATOM 0 H TYR A 5 -5.148 -4.918 -1.162 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.176 -3.255 0.257 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.666 -5.937 -1.031 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.145 -5.363 0.540 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.681 -4.599 1.829 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.790 -7.946 -0.652 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.547 -5.914 2.923 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.661 -9.251 0.451 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.227 -9.231 1.923 1.00 0.00 H new ATOM 98 N ALA A 6 -1.561 -2.749 -1.521 1.00 0.00 N ATOM 99 CA ALA A 6 -0.707 -2.274 -2.596 1.00 0.00 C ATOM 100 C ALA A 6 0.699 -2.019 -2.051 1.00 0.00 C ATOM 101 O ALA A 6 0.889 -1.908 -0.841 1.00 0.00 O ATOM 102 CB ALA A 6 -1.325 -1.023 -3.224 1.00 0.00 C ATOM 0 H ALA A 6 -1.309 -2.407 -0.594 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.624 -3.026 -3.381 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.684 -0.666 -4.031 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.310 -1.265 -3.623 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.421 -0.245 -2.466 1.00 0.00 H new ATOM 108 N TYR A 7 1.649 -1.933 -2.971 1.00 0.00 N ATOM 109 CA TYR A 7 3.033 -1.693 -2.597 1.00 0.00 C ATOM 110 C TYR A 7 3.518 -0.342 -3.128 1.00 0.00 C ATOM 111 O TYR A 7 2.983 0.171 -4.110 1.00 0.00 O ATOM 112 CB TYR A 7 3.847 -2.808 -3.255 1.00 0.00 C ATOM 113 CG TYR A 7 3.249 -4.205 -3.074 1.00 0.00 C ATOM 114 CD1 TYR A 7 3.171 -4.764 -1.815 1.00 0.00 C ATOM 115 CD2 TYR A 7 2.788 -4.905 -4.171 1.00 0.00 C ATOM 116 CE1 TYR A 7 2.609 -6.079 -1.645 1.00 0.00 C ATOM 117 CE2 TYR A 7 2.225 -6.220 -4.000 1.00 0.00 C ATOM 118 CZ TYR A 7 2.163 -6.742 -2.746 1.00 0.00 C ATOM 119 OH TYR A 7 1.632 -7.983 -2.585 1.00 0.00 O ATOM 0 H TYR A 7 1.488 -2.025 -3.974 1.00 0.00 H new ATOM 0 HA TYR A 7 3.141 -1.681 -1.512 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.937 -2.598 -4.321 1.00 0.00 H new ATOM 0 HB3 TYR A 7 4.856 -2.799 -2.842 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.531 -4.216 -0.957 1.00 0.00 H new ATOM 0 HD2 TYR A 7 2.849 -4.467 -5.156 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.543 -6.529 -0.665 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.860 -6.779 -4.849 1.00 0.00 H new ATOM 0 HH TYR A 7 1.355 -8.336 -3.456 1.00 0.00 H new ATOM 129 N VAL A 8 4.524 0.195 -2.455 1.00 0.00 N ATOM 130 CA VAL A 8 5.087 1.476 -2.847 1.00 0.00 C ATOM 131 C VAL A 8 6.608 1.430 -2.689 1.00 0.00 C ATOM 132 O VAL A 8 7.130 0.640 -1.903 1.00 0.00 O ATOM 133 CB VAL A 8 4.436 2.602 -2.042 1.00 0.00 C ATOM 134 CG1 VAL A 8 4.044 2.120 -0.644 1.00 0.00 C ATOM 135 CG2 VAL A 8 5.355 3.823 -1.963 1.00 0.00 C ATOM 0 H VAL A 8 4.964 -0.233 -1.641 1.00 0.00 H new ATOM 0 HA VAL A 8 4.876 1.681 -3.897 1.00 0.00 H new ATOM 0 HB VAL A 8 3.526 2.901 -2.561 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.583 2.940 -0.092 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.335 1.296 -0.729 1.00 0.00 H new ATOM 0 HG13 VAL A 8 4.934 1.780 -0.113 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.868 4.608 -1.385 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.291 3.543 -1.479 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.562 4.188 -2.969 1.00 0.00 H new ATOM 145 N ARG A 9 7.277 2.287 -3.447 1.00 0.00 N ATOM 146 CA ARG A 9 8.727 2.354 -3.400 1.00 0.00 C ATOM 147 C ARG A 9 9.177 3.478 -2.465 1.00 0.00 C ATOM 148 O ARG A 9 9.024 4.656 -2.786 1.00 0.00 O ATOM 149 CB ARG A 9 9.313 2.594 -4.793 1.00 0.00 C ATOM 150 CG ARG A 9 10.676 3.282 -4.704 1.00 0.00 C ATOM 151 CD ARG A 9 11.521 2.989 -5.946 1.00 0.00 C ATOM 152 NE ARG A 9 11.240 3.993 -6.997 1.00 0.00 N ATOM 153 CZ ARG A 9 11.722 5.253 -6.987 1.00 0.00 C ATOM 154 NH1 ARG A 9 12.514 5.676 -5.979 1.00 0.00 N ATOM 155 NH2 ARG A 9 11.407 6.067 -7.978 1.00 0.00 N ATOM 0 H ARG A 9 6.841 2.941 -4.097 1.00 0.00 H new ATOM 0 HA ARG A 9 9.091 1.397 -3.025 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.415 1.644 -5.317 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.629 3.209 -5.378 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.538 4.358 -4.599 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.202 2.940 -3.813 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.580 3.007 -5.688 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.300 1.989 -6.319 1.00 0.00 H new ATOM 0 HE ARG A 9 10.645 3.715 -7.777 1.00 0.00 H new ATOM 0 HH11 ARG A 9 12.752 5.041 -5.217 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.874 6.630 -5.979 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.808 5.740 -8.736 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.763 7.023 -7.986 1.00 0.00 H new ATOM 169 N ILE A 10 9.722 3.076 -1.327 1.00 0.00 N ATOM 170 CA ILE A 10 10.195 4.035 -0.343 1.00 0.00 C ATOM 171 C ILE A 10 11.577 3.607 0.157 1.00 0.00 C ATOM 172 O ILE A 10 11.793 2.438 0.471 1.00 0.00 O ATOM 173 CB ILE A 10 9.164 4.209 0.774 1.00 0.00 C ATOM 174 CG1 ILE A 10 7.943 4.986 0.277 1.00 0.00 C ATOM 175 CG2 ILE A 10 9.795 4.861 2.006 1.00 0.00 C ATOM 176 CD1 ILE A 10 7.901 6.389 0.885 1.00 0.00 C ATOM 0 H ILE A 10 9.847 2.098 -1.064 1.00 0.00 H new ATOM 0 HA ILE A 10 10.310 5.020 -0.796 1.00 0.00 H new ATOM 0 HB ILE A 10 8.817 3.221 1.075 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.971 5.058 -0.810 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.033 4.446 0.537 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.041 4.973 2.785 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.606 4.233 2.374 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.188 5.842 1.738 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.024 6.920 0.515 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.848 6.313 1.971 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.801 6.935 0.602 1.00 0.00 H new ATOM 188 N ARG A 11 12.476 4.578 0.214 1.00 0.00 N ATOM 189 CA ARG A 11 13.831 4.317 0.670 1.00 0.00 C ATOM 190 C ARG A 11 14.520 3.316 -0.259 1.00 0.00 C ATOM 191 O ARG A 11 15.293 2.473 0.195 1.00 0.00 O ATOM 192 CB ARG A 11 13.835 3.765 2.097 1.00 0.00 C ATOM 193 CG ARG A 11 13.918 4.897 3.123 1.00 0.00 C ATOM 194 CD ARG A 11 15.160 4.748 4.005 1.00 0.00 C ATOM 195 NE ARG A 11 14.816 5.034 5.416 1.00 0.00 N ATOM 196 CZ ARG A 11 15.718 5.087 6.418 1.00 0.00 C ATOM 197 NH1 ARG A 11 17.028 4.873 6.173 1.00 0.00 N ATOM 198 NH2 ARG A 11 15.300 5.350 7.642 1.00 0.00 N ATOM 0 H ARG A 11 12.293 5.547 -0.048 1.00 0.00 H new ATOM 0 HA ARG A 11 14.373 5.262 0.657 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.931 3.181 2.267 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.680 3.089 2.227 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.946 5.858 2.609 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.023 4.895 3.745 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.560 3.738 3.917 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.940 5.430 3.667 1.00 0.00 H new ATOM 0 HE ARG A 11 13.836 5.201 5.645 1.00 0.00 H new ATOM 0 HH11 ARG A 11 17.343 4.669 5.224 1.00 0.00 H new ATOM 0 HH12 ARG A 11 17.703 4.915 6.936 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.308 5.509 7.819 1.00 0.00 H new ATOM 0 HH22 ARG A 11 15.969 5.394 8.411 1.00 0.00 H new ATOM 212 N GLY A 12 14.216 3.441 -1.542 1.00 0.00 N ATOM 213 CA GLY A 12 14.796 2.558 -2.539 1.00 0.00 C ATOM 214 C GLY A 12 14.396 1.104 -2.282 1.00 0.00 C ATOM 215 O GLY A 12 15.027 0.182 -2.797 1.00 0.00 O ATOM 0 H GLY A 12 13.575 4.141 -1.914 1.00 0.00 H new ATOM 0 HA2 GLY A 12 14.466 2.859 -3.533 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.882 2.649 -2.523 1.00 0.00 H new ATOM 218 N VAL A 13 13.350 0.943 -1.485 1.00 0.00 N ATOM 219 CA VAL A 13 12.858 -0.384 -1.153 1.00 0.00 C ATOM 220 C VAL A 13 11.353 -0.447 -1.421 1.00 0.00 C ATOM 221 O VAL A 13 10.687 0.585 -1.489 1.00 0.00 O ATOM 222 CB VAL A 13 13.224 -0.731 0.291 1.00 0.00 C ATOM 223 CG1 VAL A 13 13.158 -2.242 0.525 1.00 0.00 C ATOM 224 CG2 VAL A 13 14.603 -0.179 0.656 1.00 0.00 C ATOM 0 H VAL A 13 12.829 1.710 -1.059 1.00 0.00 H new ATOM 0 HA VAL A 13 13.332 -1.136 -1.784 1.00 0.00 H new ATOM 0 HB VAL A 13 12.491 -0.258 0.945 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.423 -2.462 1.559 1.00 0.00 H new ATOM 0 HG12 VAL A 13 12.147 -2.597 0.326 1.00 0.00 H new ATOM 0 HG13 VAL A 13 13.857 -2.745 -0.143 1.00 0.00 H new ATOM 0 HG21 VAL A 13 14.838 -0.440 1.688 1.00 0.00 H new ATOM 0 HG22 VAL A 13 15.354 -0.608 -0.007 1.00 0.00 H new ATOM 0 HG23 VAL A 13 14.601 0.906 0.548 1.00 0.00 H new ATOM 234 N LEU A 14 10.861 -1.668 -1.566 1.00 0.00 N ATOM 235 CA LEU A 14 9.447 -1.880 -1.825 1.00 0.00 C ATOM 236 C LEU A 14 8.741 -2.234 -0.515 1.00 0.00 C ATOM 237 O LEU A 14 9.007 -3.280 0.075 1.00 0.00 O ATOM 238 CB LEU A 14 9.255 -2.922 -2.929 1.00 0.00 C ATOM 239 CG LEU A 14 7.973 -2.794 -3.755 1.00 0.00 C ATOM 240 CD1 LEU A 14 7.143 -1.594 -3.297 1.00 0.00 C ATOM 241 CD2 LEU A 14 8.290 -2.735 -5.251 1.00 0.00 C ATOM 0 H LEU A 14 11.417 -2.522 -1.509 1.00 0.00 H new ATOM 0 HA LEU A 14 8.986 -0.966 -2.199 1.00 0.00 H new ATOM 0 HB2 LEU A 14 10.107 -2.866 -3.606 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.273 -3.912 -2.474 1.00 0.00 H new ATOM 0 HG LEU A 14 7.368 -3.685 -3.588 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.238 -1.526 -3.900 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.872 -1.718 -2.249 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.727 -0.681 -3.415 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.362 -2.644 -5.816 1.00 0.00 H new ATOM 0 HD22 LEU A 14 8.925 -1.873 -5.455 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.809 -3.646 -5.549 1.00 0.00 H new ATOM 253 N VAL A 15 7.854 -1.342 -0.098 1.00 0.00 N ATOM 254 CA VAL A 15 7.107 -1.547 1.131 1.00 0.00 C ATOM 255 C VAL A 15 5.632 -1.774 0.795 1.00 0.00 C ATOM 256 O VAL A 15 5.096 -1.147 -0.118 1.00 0.00 O ATOM 257 CB VAL A 15 7.329 -0.368 2.081 1.00 0.00 C ATOM 258 CG1 VAL A 15 7.233 -0.814 3.541 1.00 0.00 C ATOM 259 CG2 VAL A 15 8.670 0.315 1.803 1.00 0.00 C ATOM 0 H VAL A 15 7.636 -0.475 -0.590 1.00 0.00 H new ATOM 0 HA VAL A 15 7.463 -2.437 1.650 1.00 0.00 H new ATOM 0 HB VAL A 15 6.538 0.360 1.901 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.395 0.043 4.195 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.244 -1.233 3.729 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.992 -1.571 3.741 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.803 1.149 2.492 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.479 -0.402 1.941 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.684 0.685 0.778 1.00 0.00 H new ATOM 269 N ARG A 16 5.018 -2.672 1.550 1.00 0.00 N ATOM 270 CA ARG A 16 3.615 -2.990 1.344 1.00 0.00 C ATOM 271 C ARG A 16 2.744 -2.222 2.341 1.00 0.00 C ATOM 272 O ARG A 16 3.126 -2.045 3.496 1.00 0.00 O ATOM 273 CB ARG A 16 3.360 -4.490 1.505 1.00 0.00 C ATOM 274 CG ARG A 16 4.601 -5.300 1.124 1.00 0.00 C ATOM 275 CD ARG A 16 4.264 -6.786 0.986 1.00 0.00 C ATOM 276 NE ARG A 16 5.100 -7.583 1.910 1.00 0.00 N ATOM 277 CZ ARG A 16 5.182 -8.931 1.887 1.00 0.00 C ATOM 278 NH1 ARG A 16 4.477 -9.644 0.983 1.00 0.00 N ATOM 279 NH2 ARG A 16 5.961 -9.540 2.760 1.00 0.00 N ATOM 0 H ARG A 16 5.466 -3.190 2.306 1.00 0.00 H new ATOM 0 HA ARG A 16 3.355 -2.696 0.327 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.082 -4.707 2.536 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.519 -4.789 0.879 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.009 -4.927 0.185 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.373 -5.167 1.882 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.209 -6.950 1.205 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.431 -7.111 -0.041 1.00 0.00 H new ATOM 0 HE ARG A 16 5.649 -7.083 2.609 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.877 -9.165 0.311 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.544 -10.662 0.972 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.490 -8.994 3.439 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.034 -10.557 2.756 1.00 0.00 H new ATOM 293 N TYR A 17 1.591 -1.786 1.857 1.00 0.00 N ATOM 294 CA TYR A 17 0.663 -1.041 2.691 1.00 0.00 C ATOM 295 C TYR A 17 -0.783 -1.276 2.248 1.00 0.00 C ATOM 296 O TYR A 17 -1.025 -1.818 1.170 1.00 0.00 O ATOM 297 CB TYR A 17 1.010 0.435 2.494 1.00 0.00 C ATOM 298 CG TYR A 17 0.677 0.973 1.100 1.00 0.00 C ATOM 299 CD1 TYR A 17 1.321 0.461 -0.008 1.00 0.00 C ATOM 300 CD2 TYR A 17 -0.267 1.968 0.952 1.00 0.00 C ATOM 301 CE1 TYR A 17 1.008 0.967 -1.320 1.00 0.00 C ATOM 302 CE2 TYR A 17 -0.580 2.474 -0.359 1.00 0.00 C ATOM 303 CZ TYR A 17 0.072 1.948 -1.431 1.00 0.00 C ATOM 304 OH TYR A 17 -0.224 2.425 -2.669 1.00 0.00 O ATOM 0 H TYR A 17 1.278 -1.934 0.898 1.00 0.00 H new ATOM 0 HA TYR A 17 0.746 -1.355 3.732 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.475 1.026 3.237 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.075 0.575 2.682 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.059 -0.319 0.108 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.771 2.367 1.820 1.00 0.00 H new ATOM 0 HE1 TYR A 17 1.505 0.576 -2.196 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.316 3.254 -0.489 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.093 1.716 -3.333 1.00 0.00 H new ATOM 314 N ARG A 18 -1.705 -0.857 3.102 1.00 0.00 N ATOM 315 CA ARG A 18 -3.120 -1.015 2.812 1.00 0.00 C ATOM 316 C ARG A 18 -3.734 0.329 2.414 1.00 0.00 C ATOM 317 O ARG A 18 -3.438 1.355 3.024 1.00 0.00 O ATOM 318 CB ARG A 18 -3.872 -1.572 4.023 1.00 0.00 C ATOM 319 CG ARG A 18 -3.081 -2.702 4.687 1.00 0.00 C ATOM 320 CD ARG A 18 -3.699 -3.085 6.033 1.00 0.00 C ATOM 321 NE ARG A 18 -5.175 -3.079 5.933 1.00 0.00 N ATOM 322 CZ ARG A 18 -5.909 -4.127 5.500 1.00 0.00 C ATOM 323 NH1 ARG A 18 -5.307 -5.275 5.124 1.00 0.00 N ATOM 324 NH2 ARG A 18 -7.223 -4.011 5.451 1.00 0.00 N ATOM 0 H ARG A 18 -1.500 -0.408 3.995 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.212 -1.720 1.986 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.049 -0.774 4.744 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.849 -1.942 3.711 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.062 -3.572 4.031 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.047 -2.390 4.833 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.351 -4.073 6.334 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.376 -2.385 6.803 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.669 -2.230 6.208 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.291 -5.356 5.166 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.868 -6.062 4.798 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.669 -3.140 5.738 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.792 -4.793 5.126 1.00 0.00 H new ATOM 338 N ARG A 19 -4.577 0.279 1.393 1.00 0.00 N ATOM 339 CA ARG A 19 -5.234 1.480 0.906 1.00 0.00 C ATOM 340 C ARG A 19 -6.750 1.360 1.074 1.00 0.00 C ATOM 341 O ARG A 19 -7.275 0.260 1.238 1.00 0.00 O ATOM 342 CB ARG A 19 -4.910 1.726 -0.569 1.00 0.00 C ATOM 343 CG ARG A 19 -3.533 2.375 -0.727 1.00 0.00 C ATOM 344 CD ARG A 19 -3.589 3.549 -1.707 1.00 0.00 C ATOM 345 NE ARG A 19 -4.483 4.605 -1.181 1.00 0.00 N ATOM 346 CZ ARG A 19 -4.075 5.612 -0.380 1.00 0.00 C ATOM 347 NH1 ARG A 19 -2.782 5.708 -0.005 1.00 0.00 N ATOM 348 NH2 ARG A 19 -4.959 6.501 0.032 1.00 0.00 N ATOM 0 H ARG A 19 -4.820 -0.574 0.890 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.865 2.321 1.493 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.936 0.782 -1.113 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.672 2.369 -1.010 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.178 2.723 0.243 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.816 1.634 -1.082 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.588 3.952 -1.862 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.949 3.207 -2.677 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.469 4.570 -1.440 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.105 5.017 -0.327 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.482 6.472 0.600 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.934 6.421 -0.255 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.667 7.268 0.638 1.00 0.00 H new ATOM 362 N CYS A 20 -7.411 2.508 1.028 1.00 0.00 N ATOM 363 CA CYS A 20 -8.856 2.545 1.174 1.00 0.00 C ATOM 364 C CYS A 20 -9.405 3.626 0.241 1.00 0.00 C ATOM 365 O CYS A 20 -8.693 4.565 -0.114 1.00 0.00 O ATOM 366 CB CYS A 20 -9.272 2.781 2.627 1.00 0.00 C ATOM 367 SG CYS A 20 -8.971 1.368 3.751 1.00 0.00 S ATOM 0 H CYS A 20 -6.972 3.419 0.892 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.277 1.578 0.897 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.735 3.650 3.007 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.334 3.026 2.651 1.00 0.00 H new