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 171:sc= -0.775 USER MOD ----------------------------------------------------------------- ATOM 51 N CYS A 3 -11.330 -1.797 0.384 1.00 0.00 N ATOM 52 CA CYS A 3 -9.937 -1.489 0.660 1.00 0.00 C ATOM 53 C CYS A 3 -9.063 -2.415 -0.189 1.00 0.00 C ATOM 54 O CYS A 3 -9.468 -3.530 -0.515 1.00 0.00 O ATOM 55 CB CYS A 3 -9.616 -1.610 2.151 1.00 0.00 C ATOM 56 SG CYS A 3 -10.713 -0.646 3.253 1.00 0.00 S ATOM 0 HA CYS A 3 -9.731 -0.452 0.394 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -9.671 -2.661 2.436 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.587 -1.289 2.314 1.00 0.00 H new ATOM 61 N VAL A 4 -7.881 -1.918 -0.523 1.00 0.00 N ATOM 62 CA VAL A 4 -6.947 -2.687 -1.328 1.00 0.00 C ATOM 63 C VAL A 4 -5.517 -2.368 -0.886 1.00 0.00 C ATOM 64 O VAL A 4 -5.241 -1.266 -0.413 1.00 0.00 O ATOM 65 CB VAL A 4 -7.188 -2.414 -2.813 1.00 0.00 C ATOM 66 CG1 VAL A 4 -8.662 -2.612 -3.175 1.00 0.00 C ATOM 67 CG2 VAL A 4 -6.714 -1.011 -3.198 1.00 0.00 C ATOM 0 H VAL A 4 -7.549 -0.993 -0.251 1.00 0.00 H new ATOM 0 HA VAL A 4 -7.103 -3.755 -1.178 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.602 -3.134 -3.384 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.806 -2.412 -4.237 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.956 -3.639 -2.957 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -9.276 -1.927 -2.590 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.897 -0.843 -4.259 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.259 -0.270 -2.614 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.647 -0.919 -2.995 1.00 0.00 H new ATOM 77 N TYR A 5 -4.646 -3.351 -1.056 1.00 0.00 N ATOM 78 CA TYR A 5 -3.251 -3.189 -0.680 1.00 0.00 C ATOM 79 C TYR A 5 -2.394 -2.833 -1.897 1.00 0.00 C ATOM 80 O TYR A 5 -2.686 -3.259 -3.013 1.00 0.00 O ATOM 81 CB TYR A 5 -2.801 -4.545 -0.133 1.00 0.00 C ATOM 82 CG TYR A 5 -3.912 -5.337 0.559 1.00 0.00 C ATOM 83 CD1 TYR A 5 -4.550 -4.809 1.663 1.00 0.00 C ATOM 84 CD2 TYR A 5 -4.276 -6.578 0.079 1.00 0.00 C ATOM 85 CE1 TYR A 5 -5.596 -5.554 2.315 1.00 0.00 C ATOM 86 CE2 TYR A 5 -5.322 -7.324 0.731 1.00 0.00 C ATOM 87 CZ TYR A 5 -5.930 -6.775 1.817 1.00 0.00 C ATOM 88 OH TYR A 5 -6.918 -7.478 2.432 1.00 0.00 O ATOM 0 H TYR A 5 -4.879 -4.263 -1.449 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.141 -2.387 0.050 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.401 -5.141 -0.953 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.987 -4.388 0.574 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.265 -3.837 2.038 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.777 -6.990 -0.785 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.104 -5.152 3.180 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.617 -8.297 0.366 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.050 -8.331 1.968 1.00 0.00 H new ATOM 98 N ALA A 6 -1.353 -2.055 -1.639 1.00 0.00 N ATOM 99 CA ALA A 6 -0.451 -1.636 -2.699 1.00 0.00 C ATOM 100 C ALA A 6 0.950 -1.432 -2.120 1.00 0.00 C ATOM 101 O ALA A 6 1.105 -1.239 -0.915 1.00 0.00 O ATOM 102 CB ALA A 6 -0.997 -0.371 -3.364 1.00 0.00 C ATOM 0 H ALA A 6 -1.114 -1.704 -0.712 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.381 -2.404 -3.469 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.321 -0.057 -4.159 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.981 -0.577 -3.785 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.079 0.424 -2.622 1.00 0.00 H new ATOM 108 N TYR A 7 1.935 -1.482 -3.005 1.00 0.00 N ATOM 109 CA TYR A 7 3.318 -1.305 -2.596 1.00 0.00 C ATOM 110 C TYR A 7 3.940 -0.086 -3.280 1.00 0.00 C ATOM 111 O TYR A 7 3.609 0.225 -4.423 1.00 0.00 O ATOM 112 CB TYR A 7 4.057 -2.564 -3.054 1.00 0.00 C ATOM 113 CG TYR A 7 3.312 -3.866 -2.755 1.00 0.00 C ATOM 114 CD1 TYR A 7 3.319 -4.387 -1.477 1.00 0.00 C ATOM 115 CD2 TYR A 7 2.634 -4.520 -3.763 1.00 0.00 C ATOM 116 CE1 TYR A 7 2.618 -5.613 -1.196 1.00 0.00 C ATOM 117 CE2 TYR A 7 1.933 -5.746 -3.482 1.00 0.00 C ATOM 118 CZ TYR A 7 1.959 -6.232 -2.212 1.00 0.00 C ATOM 119 OH TYR A 7 1.297 -7.390 -1.946 1.00 0.00 O ATOM 0 H TYR A 7 1.803 -1.643 -4.004 1.00 0.00 H new ATOM 0 HA TYR A 7 3.383 -1.150 -1.519 1.00 0.00 H new ATOM 0 HB2 TYR A 7 4.236 -2.498 -4.127 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.033 -2.596 -2.570 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.850 -3.875 -0.688 1.00 0.00 H new ATOM 0 HD2 TYR A 7 2.629 -4.112 -4.763 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.616 -6.032 -0.200 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.399 -6.268 -4.262 1.00 0.00 H new ATOM 0 HH TYR A 7 0.872 -7.719 -2.765 1.00 0.00 H new ATOM 129 N VAL A 8 4.830 0.572 -2.551 1.00 0.00 N ATOM 130 CA VAL A 8 5.501 1.750 -3.073 1.00 0.00 C ATOM 131 C VAL A 8 7.012 1.594 -2.890 1.00 0.00 C ATOM 132 O VAL A 8 7.462 0.890 -1.988 1.00 0.00 O ATOM 133 CB VAL A 8 4.945 3.009 -2.404 1.00 0.00 C ATOM 134 CG1 VAL A 8 4.465 2.707 -0.982 1.00 0.00 C ATOM 135 CG2 VAL A 8 5.981 4.134 -2.406 1.00 0.00 C ATOM 0 H VAL A 8 5.102 0.311 -1.603 1.00 0.00 H new ATOM 0 HA VAL A 8 5.312 1.855 -4.141 1.00 0.00 H new ATOM 0 HB VAL A 8 4.085 3.345 -2.984 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.075 3.618 -0.529 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.679 1.953 -1.016 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.299 2.335 -0.388 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.560 5.017 -1.925 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.869 3.812 -1.861 1.00 0.00 H new ATOM 0 HG23 VAL A 8 6.254 4.376 -3.433 1.00 0.00 H new ATOM 145 N ARG A 9 7.753 2.263 -3.762 1.00 0.00 N ATOM 146 CA ARG A 9 9.204 2.207 -3.708 1.00 0.00 C ATOM 147 C ARG A 9 9.746 3.335 -2.827 1.00 0.00 C ATOM 148 O ARG A 9 9.717 4.501 -3.218 1.00 0.00 O ATOM 149 CB ARG A 9 9.812 2.324 -5.107 1.00 0.00 C ATOM 150 CG ARG A 9 11.229 2.899 -5.042 1.00 0.00 C ATOM 151 CD ARG A 9 11.946 2.739 -6.384 1.00 0.00 C ATOM 152 NE ARG A 9 11.744 1.369 -6.906 1.00 0.00 N ATOM 153 CZ ARG A 9 12.467 0.297 -6.517 1.00 0.00 C ATOM 154 NH1 ARG A 9 13.446 0.427 -5.598 1.00 0.00 N ATOM 155 NH2 ARG A 9 12.201 -0.881 -7.050 1.00 0.00 N ATOM 0 H ARG A 9 7.376 2.846 -4.509 1.00 0.00 H new ATOM 0 HA ARG A 9 9.483 1.243 -3.283 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.835 1.343 -5.581 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.184 2.963 -5.728 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.185 3.954 -4.772 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.795 2.393 -4.260 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.565 3.469 -7.098 1.00 0.00 H new ATOM 0 HD3 ARG A 9 13.011 2.937 -6.263 1.00 0.00 H new ATOM 0 HE ARG A 9 11.013 1.226 -7.603 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.645 1.341 -5.191 1.00 0.00 H new ATOM 0 HH12 ARG A 9 13.987 -0.388 -5.310 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.459 -0.971 -7.744 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.737 -1.701 -6.768 1.00 0.00 H new ATOM 169 N ILE A 10 10.229 2.948 -1.655 1.00 0.00 N ATOM 170 CA ILE A 10 10.777 3.912 -0.716 1.00 0.00 C ATOM 171 C ILE A 10 12.046 3.337 -0.085 1.00 0.00 C ATOM 172 O ILE A 10 12.069 2.178 0.328 1.00 0.00 O ATOM 173 CB ILE A 10 9.716 4.328 0.304 1.00 0.00 C ATOM 174 CG1 ILE A 10 8.720 5.314 -0.311 1.00 0.00 C ATOM 175 CG2 ILE A 10 10.364 4.885 1.573 1.00 0.00 C ATOM 176 CD1 ILE A 10 8.840 6.693 0.341 1.00 0.00 C ATOM 0 H ILE A 10 10.252 1.980 -1.335 1.00 0.00 H new ATOM 0 HA ILE A 10 11.065 4.828 -1.233 1.00 0.00 H new ATOM 0 HB ILE A 10 9.153 3.440 0.593 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.900 5.398 -1.383 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.705 4.936 -0.187 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.588 5.173 2.282 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.000 4.122 2.022 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.967 5.757 1.321 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.121 7.374 -0.114 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.635 6.610 1.408 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.849 7.078 0.194 1.00 0.00 H new ATOM 188 N ARG A 11 13.072 4.173 -0.028 1.00 0.00 N ATOM 189 CA ARG A 11 14.342 3.763 0.547 1.00 0.00 C ATOM 190 C ARG A 11 14.947 2.617 -0.267 1.00 0.00 C ATOM 191 O ARG A 11 15.578 1.721 0.291 1.00 0.00 O ATOM 192 CB ARG A 11 14.169 3.313 1.999 1.00 0.00 C ATOM 193 CG ARG A 11 14.147 4.514 2.946 1.00 0.00 C ATOM 194 CD ARG A 11 15.185 4.355 4.058 1.00 0.00 C ATOM 195 NE ARG A 11 14.693 4.985 5.304 1.00 0.00 N ATOM 196 CZ ARG A 11 13.813 4.407 6.148 1.00 0.00 C ATOM 197 NH1 ARG A 11 13.320 3.177 5.887 1.00 0.00 N ATOM 198 NH2 ARG A 11 13.442 5.061 7.233 1.00 0.00 N ATOM 0 H ARG A 11 13.050 5.133 -0.371 1.00 0.00 H new ATOM 0 HA ARG A 11 15.011 4.623 0.523 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.242 2.748 2.101 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.983 2.642 2.275 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.347 5.427 2.385 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.154 4.619 3.383 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.386 3.298 4.230 1.00 0.00 H new ATOM 0 HD3 ARG A 11 16.127 4.814 3.756 1.00 0.00 H new ATOM 0 HE ARG A 11 15.041 5.914 5.539 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.613 2.678 5.047 1.00 0.00 H new ATOM 0 HH12 ARG A 11 12.655 2.747 6.530 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.820 5.989 7.423 1.00 0.00 H new ATOM 0 HH22 ARG A 11 12.778 4.638 7.881 1.00 0.00 H new ATOM 212 N GLY A 12 14.732 2.683 -1.573 1.00 0.00 N ATOM 213 CA GLY A 12 15.249 1.662 -2.468 1.00 0.00 C ATOM 214 C GLY A 12 14.647 0.293 -2.144 1.00 0.00 C ATOM 215 O GLY A 12 15.162 -0.735 -2.582 1.00 0.00 O ATOM 0 H GLY A 12 14.207 3.427 -2.032 1.00 0.00 H new ATOM 0 HA2 GLY A 12 15.021 1.929 -3.500 1.00 0.00 H new ATOM 0 HA3 GLY A 12 16.335 1.615 -2.383 1.00 0.00 H new ATOM 218 N VAL A 13 13.566 0.323 -1.379 1.00 0.00 N ATOM 219 CA VAL A 13 12.889 -0.902 -0.990 1.00 0.00 C ATOM 220 C VAL A 13 11.395 -0.773 -1.295 1.00 0.00 C ATOM 221 O VAL A 13 10.885 0.334 -1.458 1.00 0.00 O ATOM 222 CB VAL A 13 13.174 -1.214 0.480 1.00 0.00 C ATOM 223 CG1 VAL A 13 12.866 -2.679 0.799 1.00 0.00 C ATOM 224 CG2 VAL A 13 14.619 -0.866 0.844 1.00 0.00 C ATOM 0 H VAL A 13 13.142 1.177 -1.018 1.00 0.00 H new ATOM 0 HA VAL A 13 13.267 -1.746 -1.566 1.00 0.00 H new ATOM 0 HB VAL A 13 12.516 -0.593 1.088 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.077 -2.875 1.850 1.00 0.00 H new ATOM 0 HG12 VAL A 13 11.815 -2.882 0.596 1.00 0.00 H new ATOM 0 HG13 VAL A 13 13.487 -3.325 0.178 1.00 0.00 H new ATOM 0 HG21 VAL A 13 14.795 -1.097 1.894 1.00 0.00 H new ATOM 0 HG22 VAL A 13 15.301 -1.449 0.225 1.00 0.00 H new ATOM 0 HG23 VAL A 13 14.792 0.197 0.673 1.00 0.00 H new ATOM 234 N LEU A 14 10.737 -1.921 -1.364 1.00 0.00 N ATOM 235 CA LEU A 14 9.312 -1.950 -1.646 1.00 0.00 C ATOM 236 C LEU A 14 8.539 -2.102 -0.334 1.00 0.00 C ATOM 237 O LEU A 14 8.629 -3.135 0.327 1.00 0.00 O ATOM 238 CB LEU A 14 8.992 -3.034 -2.677 1.00 0.00 C ATOM 239 CG LEU A 14 7.755 -2.792 -3.544 1.00 0.00 C ATOM 240 CD1 LEU A 14 7.097 -1.455 -3.198 1.00 0.00 C ATOM 241 CD2 LEU A 14 8.099 -2.893 -5.031 1.00 0.00 C ATOM 0 H LEU A 14 11.164 -2.837 -1.230 1.00 0.00 H new ATOM 0 HA LEU A 14 8.994 -1.010 -2.096 1.00 0.00 H new ATOM 0 HB2 LEU A 14 9.854 -3.149 -3.334 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.863 -3.980 -2.152 1.00 0.00 H new ATOM 0 HG LEU A 14 7.028 -3.575 -3.328 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.220 -1.307 -3.828 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.795 -1.459 -2.151 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.807 -0.645 -3.368 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.202 -2.717 -5.625 1.00 0.00 H new ATOM 0 HD22 LEU A 14 8.853 -2.146 -5.282 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.488 -3.888 -5.248 1.00 0.00 H new ATOM 253 N VAL A 15 7.797 -1.057 0.003 1.00 0.00 N ATOM 254 CA VAL A 15 7.009 -1.062 1.224 1.00 0.00 C ATOM 255 C VAL A 15 5.554 -1.388 0.885 1.00 0.00 C ATOM 256 O VAL A 15 5.042 -0.960 -0.148 1.00 0.00 O ATOM 257 CB VAL A 15 7.169 0.273 1.954 1.00 0.00 C ATOM 258 CG1 VAL A 15 7.025 0.092 3.466 1.00 0.00 C ATOM 259 CG2 VAL A 15 8.504 0.933 1.605 1.00 0.00 C ATOM 0 H VAL A 15 7.725 -0.202 -0.548 1.00 0.00 H new ATOM 0 HA VAL A 15 7.364 -1.835 1.906 1.00 0.00 H new ATOM 0 HB VAL A 15 6.371 0.935 1.619 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.143 1.056 3.961 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.039 -0.313 3.692 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.791 -0.596 3.825 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.592 1.880 2.137 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.322 0.275 1.897 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.550 1.115 0.531 1.00 0.00 H new ATOM 269 N ARG A 16 4.927 -2.143 1.775 1.00 0.00 N ATOM 270 CA ARG A 16 3.540 -2.532 1.584 1.00 0.00 C ATOM 271 C ARG A 16 2.623 -1.670 2.452 1.00 0.00 C ATOM 272 O ARG A 16 2.961 -1.349 3.591 1.00 0.00 O ATOM 273 CB ARG A 16 3.328 -4.006 1.936 1.00 0.00 C ATOM 274 CG ARG A 16 4.600 -4.818 1.687 1.00 0.00 C ATOM 275 CD ARG A 16 4.288 -6.314 1.605 1.00 0.00 C ATOM 276 NE ARG A 16 4.810 -6.871 0.338 1.00 0.00 N ATOM 277 CZ ARG A 16 4.312 -7.970 -0.268 1.00 0.00 C ATOM 278 NH1 ARG A 16 3.273 -8.640 0.275 1.00 0.00 N ATOM 279 NH2 ARG A 16 4.856 -8.380 -1.399 1.00 0.00 N ATOM 0 H ARG A 16 5.354 -2.496 2.631 1.00 0.00 H new ATOM 0 HA ARG A 16 3.295 -2.383 0.532 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.034 -4.095 2.982 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.511 -4.412 1.340 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.070 -4.489 0.760 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.315 -4.635 2.489 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.735 -6.834 2.452 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.211 -6.473 1.666 1.00 0.00 H new ATOM 0 HE ARG A 16 5.595 -6.395 -0.106 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.859 -8.317 1.149 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.903 -9.469 -0.189 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.641 -7.868 -1.802 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.492 -9.208 -1.869 1.00 0.00 H new ATOM 293 N TYR A 17 1.479 -1.318 1.882 1.00 0.00 N ATOM 294 CA TYR A 17 0.511 -0.499 2.590 1.00 0.00 C ATOM 295 C TYR A 17 -0.914 -0.813 2.129 1.00 0.00 C ATOM 296 O TYR A 17 -1.117 -1.309 1.022 1.00 0.00 O ATOM 297 CB TYR A 17 0.842 0.951 2.232 1.00 0.00 C ATOM 298 CG TYR A 17 0.638 1.289 0.754 1.00 0.00 C ATOM 299 CD1 TYR A 17 1.674 1.121 -0.142 1.00 0.00 C ATOM 300 CD2 TYR A 17 -0.583 1.761 0.317 1.00 0.00 C ATOM 301 CE1 TYR A 17 1.481 1.440 -1.533 1.00 0.00 C ATOM 302 CE2 TYR A 17 -0.776 2.080 -1.074 1.00 0.00 C ATOM 303 CZ TYR A 17 0.266 1.903 -1.931 1.00 0.00 C ATOM 304 OH TYR A 17 0.084 2.204 -3.245 1.00 0.00 O ATOM 0 H TYR A 17 1.202 -1.586 0.938 1.00 0.00 H new ATOM 0 HA TYR A 17 0.562 -0.686 3.663 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.221 1.614 2.835 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.879 1.153 2.501 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.629 0.750 0.200 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.394 1.891 1.018 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.284 1.314 -2.245 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.726 2.451 -1.429 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.865 2.384 -3.411 1.00 0.00 H new ATOM 314 N ARG A 18 -1.865 -0.511 3.001 1.00 0.00 N ATOM 315 CA ARG A 18 -3.264 -0.755 2.697 1.00 0.00 C ATOM 316 C ARG A 18 -4.026 0.569 2.607 1.00 0.00 C ATOM 317 O ARG A 18 -3.800 1.476 3.407 1.00 0.00 O ATOM 318 CB ARG A 18 -3.914 -1.637 3.765 1.00 0.00 C ATOM 319 CG ARG A 18 -2.958 -2.742 4.219 1.00 0.00 C ATOM 320 CD ARG A 18 -3.570 -3.562 5.357 1.00 0.00 C ATOM 321 NE ARG A 18 -4.474 -2.713 6.164 1.00 0.00 N ATOM 322 CZ ARG A 18 -4.055 -1.852 7.116 1.00 0.00 C ATOM 323 NH1 ARG A 18 -2.740 -1.719 7.388 1.00 0.00 N ATOM 324 NH2 ARG A 18 -4.951 -1.143 7.776 1.00 0.00 N ATOM 0 H ARG A 18 -1.694 -0.099 3.918 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.310 -1.271 1.738 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.202 -1.026 4.621 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.827 -2.081 3.369 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.727 -3.396 3.378 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.017 -2.301 4.548 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.121 -4.410 4.950 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.780 -3.969 5.988 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.477 -2.783 5.990 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.054 -2.271 6.873 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.432 -1.066 8.109 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.943 -1.250 7.564 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.652 -0.488 8.498 1.00 0.00 H new ATOM 338 N ARG A 19 -4.914 0.639 1.625 1.00 0.00 N ATOM 339 CA ARG A 19 -5.710 1.836 1.420 1.00 0.00 C ATOM 340 C ARG A 19 -7.200 1.490 1.424 1.00 0.00 C ATOM 341 O ARG A 19 -7.573 0.333 1.234 1.00 0.00 O ATOM 342 CB ARG A 19 -5.355 2.514 0.095 1.00 0.00 C ATOM 343 CG ARG A 19 -4.009 3.235 0.191 1.00 0.00 C ATOM 344 CD ARG A 19 -3.981 4.466 -0.717 1.00 0.00 C ATOM 345 NE ARG A 19 -4.933 5.484 -0.219 1.00 0.00 N ATOM 346 CZ ARG A 19 -4.817 6.808 -0.456 1.00 0.00 C ATOM 347 NH1 ARG A 19 -3.786 7.287 -1.185 1.00 0.00 N ATOM 348 NH2 ARG A 19 -5.726 7.629 0.038 1.00 0.00 N ATOM 0 H ARG A 19 -5.099 -0.115 0.963 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.491 2.523 2.237 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.317 1.769 -0.700 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.135 3.227 -0.173 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.826 3.535 1.223 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.206 2.553 -0.090 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.974 4.882 -0.748 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.240 4.182 -1.737 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.726 5.165 0.338 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.087 6.647 -1.562 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.706 8.289 -1.359 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.501 7.260 0.589 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.653 8.632 -0.132 1.00 0.00 H new ATOM 362 N CYS A 20 -8.013 2.514 1.644 1.00 0.00 N ATOM 363 CA CYS A 20 -9.454 2.332 1.676 1.00 0.00 C ATOM 364 C CYS A 20 -10.095 3.424 0.817 1.00 0.00 C ATOM 365 O CYS A 20 -9.495 4.475 0.594 1.00 0.00 O ATOM 366 CB CYS A 20 -9.994 2.342 3.107 1.00 0.00 C ATOM 367 SG CYS A 20 -9.640 0.827 4.071 1.00 0.00 S ATOM 0 H CYS A 20 -7.701 3.472 1.802 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.708 1.354 1.268 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.572 3.198 3.634 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -11.073 2.490 3.072 1.00 0.00 H new