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= -1.17 USER MOD ----------------------------------------------------------------- ATOM 51 N CYS A 3 -11.310 -1.635 0.989 1.00 0.00 N ATOM 52 CA CYS A 3 -9.912 -1.696 1.380 1.00 0.00 C ATOM 53 C CYS A 3 -9.177 -2.605 0.393 1.00 0.00 C ATOM 54 O CYS A 3 -9.741 -3.584 -0.094 1.00 0.00 O ATOM 55 CB CYS A 3 -9.749 -2.171 2.825 1.00 0.00 C ATOM 56 SG CYS A 3 -10.497 -1.074 4.083 1.00 0.00 S ATOM 0 HA CYS A 3 -9.477 -0.697 1.345 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.192 -3.163 2.919 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.686 -2.275 3.040 1.00 0.00 H new ATOM 61 N VAL A 4 -7.928 -2.250 0.128 1.00 0.00 N ATOM 62 CA VAL A 4 -7.110 -3.022 -0.791 1.00 0.00 C ATOM 63 C VAL A 4 -5.637 -2.876 -0.403 1.00 0.00 C ATOM 64 O VAL A 4 -5.249 -1.883 0.210 1.00 0.00 O ATOM 65 CB VAL A 4 -7.393 -2.592 -2.232 1.00 0.00 C ATOM 66 CG1 VAL A 4 -8.875 -2.262 -2.424 1.00 0.00 C ATOM 67 CG2 VAL A 4 -6.511 -1.409 -2.635 1.00 0.00 C ATOM 0 H VAL A 4 -7.463 -1.438 0.534 1.00 0.00 H new ATOM 0 HA VAL A 4 -7.360 -4.081 -0.726 1.00 0.00 H new ATOM 0 HB VAL A 4 -7.148 -3.429 -2.886 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -9.050 -1.959 -3.456 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -9.476 -3.143 -2.198 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -9.156 -1.449 -1.755 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.732 -1.124 -3.663 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.709 -0.565 -1.974 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.462 -1.694 -2.555 1.00 0.00 H new ATOM 77 N TYR A 5 -4.857 -3.881 -0.775 1.00 0.00 N ATOM 78 CA TYR A 5 -3.436 -3.876 -0.473 1.00 0.00 C ATOM 79 C TYR A 5 -2.618 -3.445 -1.692 1.00 0.00 C ATOM 80 O TYR A 5 -2.903 -3.860 -2.814 1.00 0.00 O ATOM 81 CB TYR A 5 -3.076 -5.320 -0.117 1.00 0.00 C ATOM 82 CG TYR A 5 -4.105 -6.016 0.776 1.00 0.00 C ATOM 83 CD1 TYR A 5 -4.751 -5.306 1.767 1.00 0.00 C ATOM 84 CD2 TYR A 5 -4.388 -7.355 0.590 1.00 0.00 C ATOM 85 CE1 TYR A 5 -5.720 -5.961 2.608 1.00 0.00 C ATOM 86 CE2 TYR A 5 -5.356 -8.010 1.430 1.00 0.00 C ATOM 87 CZ TYR A 5 -5.974 -7.281 2.398 1.00 0.00 C ATOM 88 OH TYR A 5 -6.889 -7.899 3.191 1.00 0.00 O ATOM 0 H TYR A 5 -5.182 -4.704 -1.283 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.218 -3.179 0.336 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.962 -5.893 -1.037 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.109 -5.329 0.385 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.530 -4.259 1.912 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.883 -7.911 -0.186 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.233 -5.417 3.387 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.586 -9.056 1.295 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.969 -8.839 2.927 1.00 0.00 H new ATOM 98 N ALA A 6 -1.617 -2.617 -1.430 1.00 0.00 N ATOM 99 CA ALA A 6 -0.756 -2.124 -2.491 1.00 0.00 C ATOM 100 C ALA A 6 0.638 -1.848 -1.924 1.00 0.00 C ATOM 101 O ALA A 6 0.804 -1.716 -0.712 1.00 0.00 O ATOM 102 CB ALA A 6 -1.385 -0.882 -3.124 1.00 0.00 C ATOM 0 H ALA A 6 -1.383 -2.275 -0.498 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.650 -2.871 -3.277 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.739 -0.512 -3.920 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.360 -1.139 -3.538 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.505 -0.108 -2.366 1.00 0.00 H new ATOM 108 N TYR A 7 1.604 -1.768 -2.827 1.00 0.00 N ATOM 109 CA TYR A 7 2.978 -1.509 -2.432 1.00 0.00 C ATOM 110 C TYR A 7 3.466 -0.170 -2.988 1.00 0.00 C ATOM 111 O TYR A 7 2.898 0.352 -3.946 1.00 0.00 O ATOM 112 CB TYR A 7 3.812 -2.636 -3.044 1.00 0.00 C ATOM 113 CG TYR A 7 3.184 -4.024 -2.900 1.00 0.00 C ATOM 114 CD1 TYR A 7 3.262 -4.695 -1.697 1.00 0.00 C ATOM 115 CD2 TYR A 7 2.541 -4.605 -3.974 1.00 0.00 C ATOM 116 CE1 TYR A 7 2.671 -6.001 -1.561 1.00 0.00 C ATOM 117 CE2 TYR A 7 1.950 -5.911 -3.839 1.00 0.00 C ATOM 118 CZ TYR A 7 2.044 -6.545 -2.639 1.00 0.00 C ATOM 119 OH TYR A 7 1.486 -7.778 -2.511 1.00 0.00 O ATOM 0 H TYR A 7 1.462 -1.878 -3.831 1.00 0.00 H new ATOM 0 HA TYR A 7 3.063 -1.467 -1.346 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.966 -2.426 -4.102 1.00 0.00 H new ATOM 0 HB3 TYR A 7 4.795 -2.643 -2.574 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.766 -4.241 -0.857 1.00 0.00 H new ATOM 0 HD2 TYR A 7 2.481 -4.080 -4.916 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.724 -6.537 -0.625 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.444 -6.377 -4.671 1.00 0.00 H new ATOM 0 HH TYR A 7 1.072 -8.040 -3.360 1.00 0.00 H new ATOM 129 N VAL A 8 4.513 0.348 -2.363 1.00 0.00 N ATOM 130 CA VAL A 8 5.084 1.616 -2.783 1.00 0.00 C ATOM 131 C VAL A 8 6.609 1.542 -2.686 1.00 0.00 C ATOM 132 O VAL A 8 7.148 0.713 -1.954 1.00 0.00 O ATOM 133 CB VAL A 8 4.487 2.758 -1.957 1.00 0.00 C ATOM 134 CG1 VAL A 8 4.237 2.318 -0.513 1.00 0.00 C ATOM 135 CG2 VAL A 8 5.383 3.996 -2.006 1.00 0.00 C ATOM 0 H VAL A 8 4.981 -0.088 -1.568 1.00 0.00 H new ATOM 0 HA VAL A 8 4.835 1.820 -3.824 1.00 0.00 H new ATOM 0 HB VAL A 8 3.526 3.023 -2.397 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.813 3.148 0.052 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.541 1.479 -0.504 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.179 2.013 -0.057 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.936 4.792 -1.411 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.366 3.750 -1.603 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.487 4.329 -3.039 1.00 0.00 H new ATOM 145 N ARG A 9 7.261 2.420 -3.433 1.00 0.00 N ATOM 146 CA ARG A 9 8.714 2.464 -3.440 1.00 0.00 C ATOM 147 C ARG A 9 9.217 3.531 -2.465 1.00 0.00 C ATOM 148 O ARG A 9 9.066 4.726 -2.715 1.00 0.00 O ATOM 149 CB ARG A 9 9.249 2.770 -4.841 1.00 0.00 C ATOM 150 CG ARG A 9 10.637 3.408 -4.769 1.00 0.00 C ATOM 151 CD ARG A 9 11.409 3.189 -6.072 1.00 0.00 C ATOM 152 NE ARG A 9 11.816 4.491 -6.646 1.00 0.00 N ATOM 153 CZ ARG A 9 12.837 4.650 -7.514 1.00 0.00 C ATOM 154 NH1 ARG A 9 13.565 3.587 -7.917 1.00 0.00 N ATOM 155 NH2 ARG A 9 13.114 5.860 -7.963 1.00 0.00 N ATOM 0 H ARG A 9 6.810 3.107 -4.038 1.00 0.00 H new ATOM 0 HA ARG A 9 9.077 1.484 -3.131 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.297 1.851 -5.425 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.563 3.441 -5.358 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.541 4.476 -4.574 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.195 2.981 -3.935 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.289 2.575 -5.883 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.788 2.646 -6.785 1.00 0.00 H new ATOM 0 HE ARG A 9 11.292 5.321 -6.368 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.345 2.655 -7.565 1.00 0.00 H new ATOM 0 HH12 ARG A 9 14.335 3.716 -8.573 1.00 0.00 H new ATOM 0 HH21 ARG A 9 12.560 6.658 -7.653 1.00 0.00 H new ATOM 0 HH22 ARG A 9 13.883 5.997 -8.619 1.00 0.00 H new ATOM 169 N ILE A 10 9.804 3.060 -1.374 1.00 0.00 N ATOM 170 CA ILE A 10 10.330 3.958 -0.361 1.00 0.00 C ATOM 171 C ILE A 10 11.725 3.488 0.056 1.00 0.00 C ATOM 172 O ILE A 10 11.927 2.310 0.345 1.00 0.00 O ATOM 173 CB ILE A 10 9.349 4.082 0.806 1.00 0.00 C ATOM 174 CG1 ILE A 10 8.012 4.662 0.340 1.00 0.00 C ATOM 175 CG2 ILE A 10 9.958 4.895 1.951 1.00 0.00 C ATOM 176 CD1 ILE A 10 7.786 6.058 0.924 1.00 0.00 C ATOM 0 H ILE A 10 9.927 2.068 -1.170 1.00 0.00 H new ATOM 0 HA ILE A 10 10.439 4.965 -0.764 1.00 0.00 H new ATOM 0 HB ILE A 10 9.150 3.082 1.191 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.993 4.712 -0.749 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.200 4.001 0.643 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.240 4.968 2.768 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.863 4.402 2.306 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.206 5.895 1.595 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.829 6.447 0.577 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.781 6.001 2.012 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.587 6.722 0.599 1.00 0.00 H new ATOM 188 N ARG A 11 12.652 4.435 0.074 1.00 0.00 N ATOM 189 CA ARG A 11 14.023 4.132 0.450 1.00 0.00 C ATOM 190 C ARG A 11 14.635 3.132 -0.532 1.00 0.00 C ATOM 191 O ARG A 11 15.405 2.259 -0.135 1.00 0.00 O ATOM 192 CB ARG A 11 14.090 3.554 1.865 1.00 0.00 C ATOM 193 CG ARG A 11 13.916 4.653 2.916 1.00 0.00 C ATOM 194 CD ARG A 11 15.270 5.114 3.457 1.00 0.00 C ATOM 195 NE ARG A 11 15.665 6.389 2.817 1.00 0.00 N ATOM 196 CZ ARG A 11 15.155 7.593 3.151 1.00 0.00 C ATOM 197 NH1 ARG A 11 14.224 7.698 4.124 1.00 0.00 N ATOM 198 NH2 ARG A 11 15.579 8.668 2.512 1.00 0.00 N ATOM 0 H ARG A 11 12.481 5.412 -0.165 1.00 0.00 H new ATOM 0 HA ARG A 11 14.588 5.064 0.423 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.313 2.800 1.991 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.047 3.054 2.012 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.388 5.500 2.478 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.300 4.283 3.736 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.214 5.243 4.538 1.00 0.00 H new ATOM 0 HD3 ARG A 11 16.026 4.352 3.265 1.00 0.00 H new ATOM 0 HE ARG A 11 16.367 6.355 2.077 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.901 6.863 4.613 1.00 0.00 H new ATOM 0 HH12 ARG A 11 13.844 8.612 4.370 1.00 0.00 H new ATOM 0 HH21 ARG A 11 16.282 8.581 1.778 1.00 0.00 H new ATOM 0 HH22 ARG A 11 15.204 9.585 2.752 1.00 0.00 H new ATOM 212 N GLY A 12 14.269 3.292 -1.795 1.00 0.00 N ATOM 213 CA GLY A 12 14.772 2.413 -2.837 1.00 0.00 C ATOM 214 C GLY A 12 14.336 0.967 -2.593 1.00 0.00 C ATOM 215 O GLY A 12 14.888 0.040 -3.185 1.00 0.00 O ATOM 0 H GLY A 12 13.630 4.017 -2.121 1.00 0.00 H new ATOM 0 HA2 GLY A 12 14.406 2.748 -3.808 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.860 2.468 -2.870 1.00 0.00 H new ATOM 218 N VAL A 13 13.349 0.820 -1.721 1.00 0.00 N ATOM 219 CA VAL A 13 12.833 -0.498 -1.392 1.00 0.00 C ATOM 220 C VAL A 13 11.320 -0.519 -1.619 1.00 0.00 C ATOM 221 O VAL A 13 10.679 0.531 -1.655 1.00 0.00 O ATOM 222 CB VAL A 13 13.228 -0.873 0.038 1.00 0.00 C ATOM 223 CG1 VAL A 13 13.180 -2.388 0.241 1.00 0.00 C ATOM 224 CG2 VAL A 13 14.609 -0.316 0.389 1.00 0.00 C ATOM 0 H VAL A 13 12.893 1.591 -1.233 1.00 0.00 H new ATOM 0 HA VAL A 13 13.271 -1.254 -2.044 1.00 0.00 H new ATOM 0 HB VAL A 13 12.503 -0.422 0.715 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.465 -2.627 1.266 1.00 0.00 H new ATOM 0 HG12 VAL A 13 12.169 -2.749 0.052 1.00 0.00 H new ATOM 0 HG13 VAL A 13 13.872 -2.870 -0.450 1.00 0.00 H new ATOM 0 HG21 VAL A 13 14.866 -0.597 1.410 1.00 0.00 H new ATOM 0 HG22 VAL A 13 15.351 -0.724 -0.297 1.00 0.00 H new ATOM 0 HG23 VAL A 13 14.595 0.771 0.304 1.00 0.00 H new ATOM 234 N LEU A 14 10.792 -1.725 -1.766 1.00 0.00 N ATOM 235 CA LEU A 14 9.367 -1.897 -1.988 1.00 0.00 C ATOM 236 C LEU A 14 8.686 -2.241 -0.662 1.00 0.00 C ATOM 237 O LEU A 14 8.908 -3.316 -0.106 1.00 0.00 O ATOM 238 CB LEU A 14 9.117 -2.926 -3.093 1.00 0.00 C ATOM 239 CG LEU A 14 7.796 -2.787 -3.852 1.00 0.00 C ATOM 240 CD1 LEU A 14 6.992 -1.589 -3.340 1.00 0.00 C ATOM 241 CD2 LEU A 14 8.036 -2.713 -5.361 1.00 0.00 C ATOM 0 H LEU A 14 11.326 -2.593 -1.736 1.00 0.00 H new ATOM 0 HA LEU A 14 8.922 -0.967 -2.343 1.00 0.00 H new ATOM 0 HB2 LEU A 14 9.934 -2.864 -3.812 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.156 -3.921 -2.651 1.00 0.00 H new ATOM 0 HG LEU A 14 7.199 -3.679 -3.664 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.058 -1.513 -3.896 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.773 -1.723 -2.281 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.572 -0.676 -3.478 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.081 -2.615 -5.877 1.00 0.00 H new ATOM 0 HD22 LEU A 14 8.662 -1.850 -5.588 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.537 -3.622 -5.695 1.00 0.00 H new ATOM 253 N VAL A 15 7.870 -1.308 -0.193 1.00 0.00 N ATOM 254 CA VAL A 15 7.155 -1.499 1.058 1.00 0.00 C ATOM 255 C VAL A 15 5.677 -1.760 0.761 1.00 0.00 C ATOM 256 O VAL A 15 5.129 -1.222 -0.200 1.00 0.00 O ATOM 257 CB VAL A 15 7.377 -0.296 1.976 1.00 0.00 C ATOM 258 CG1 VAL A 15 7.281 -0.704 3.448 1.00 0.00 C ATOM 259 CG2 VAL A 15 8.717 0.380 1.681 1.00 0.00 C ATOM 0 H VAL A 15 7.688 -0.418 -0.657 1.00 0.00 H new ATOM 0 HA VAL A 15 7.539 -2.371 1.588 1.00 0.00 H new ATOM 0 HB VAL A 15 6.586 0.427 1.776 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.443 0.170 4.079 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.292 -1.118 3.647 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.040 -1.455 3.668 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.849 1.232 2.348 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.527 -0.333 1.838 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.731 0.723 0.647 1.00 0.00 H new ATOM 269 N ARG A 16 5.074 -2.586 1.603 1.00 0.00 N ATOM 270 CA ARG A 16 3.671 -2.926 1.443 1.00 0.00 C ATOM 271 C ARG A 16 2.808 -2.068 2.371 1.00 0.00 C ATOM 272 O ARG A 16 3.228 -1.728 3.476 1.00 0.00 O ATOM 273 CB ARG A 16 3.423 -4.404 1.748 1.00 0.00 C ATOM 274 CG ARG A 16 4.659 -5.245 1.425 1.00 0.00 C ATOM 275 CD ARG A 16 4.310 -6.734 1.368 1.00 0.00 C ATOM 276 NE ARG A 16 4.865 -7.338 0.137 1.00 0.00 N ATOM 277 CZ ARG A 16 4.650 -8.615 -0.244 1.00 0.00 C ATOM 278 NH1 ARG A 16 3.888 -9.435 0.511 1.00 0.00 N ATOM 279 NH2 ARG A 16 5.196 -9.050 -1.364 1.00 0.00 N ATOM 0 H ARG A 16 5.532 -3.030 2.399 1.00 0.00 H new ATOM 0 HA ARG A 16 3.399 -2.732 0.405 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.162 -4.523 2.800 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.573 -4.761 1.166 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.078 -4.929 0.470 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.426 -5.076 2.181 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.710 -7.243 2.245 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.228 -6.863 1.390 1.00 0.00 H new ATOM 0 HE ARG A 16 5.447 -6.752 -0.462 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.470 -9.091 1.376 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.730 -10.399 0.217 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.771 -8.424 -1.928 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.043 -10.012 -1.666 1.00 0.00 H new ATOM 293 N TYR A 17 1.618 -1.744 1.889 1.00 0.00 N ATOM 294 CA TYR A 17 0.692 -0.933 2.662 1.00 0.00 C ATOM 295 C TYR A 17 -0.758 -1.292 2.333 1.00 0.00 C ATOM 296 O TYR A 17 -1.017 -2.057 1.405 1.00 0.00 O ATOM 297 CB TYR A 17 0.953 0.516 2.247 1.00 0.00 C ATOM 298 CG TYR A 17 0.437 0.866 0.850 1.00 0.00 C ATOM 299 CD1 TYR A 17 -0.860 1.308 0.684 1.00 0.00 C ATOM 300 CD2 TYR A 17 1.268 0.740 -0.245 1.00 0.00 C ATOM 301 CE1 TYR A 17 -1.346 1.637 -0.631 1.00 0.00 C ATOM 302 CE2 TYR A 17 0.782 1.069 -1.559 1.00 0.00 C ATOM 303 CZ TYR A 17 -0.501 1.501 -1.688 1.00 0.00 C ATOM 304 OH TYR A 17 -0.960 1.812 -2.930 1.00 0.00 O ATOM 0 H TYR A 17 1.273 -2.028 0.972 1.00 0.00 H new ATOM 0 HA TYR A 17 0.839 -1.095 3.730 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.485 1.181 2.973 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.026 0.706 2.285 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.510 1.407 1.540 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.283 0.394 -0.116 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.359 1.984 -0.775 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.422 0.975 -2.424 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.248 1.668 -3.588 1.00 0.00 H new ATOM 314 N ARG A 18 -1.666 -0.723 3.112 1.00 0.00 N ATOM 315 CA ARG A 18 -3.084 -0.973 2.915 1.00 0.00 C ATOM 316 C ARG A 18 -3.865 0.342 2.948 1.00 0.00 C ATOM 317 O ARG A 18 -3.677 1.158 3.849 1.00 0.00 O ATOM 318 CB ARG A 18 -3.633 -1.911 3.992 1.00 0.00 C ATOM 319 CG ARG A 18 -2.792 -3.185 4.090 1.00 0.00 C ATOM 320 CD ARG A 18 -2.877 -3.792 5.492 1.00 0.00 C ATOM 321 NE ARG A 18 -4.267 -4.209 5.779 1.00 0.00 N ATOM 322 CZ ARG A 18 -4.776 -5.418 5.461 1.00 0.00 C ATOM 323 NH1 ARG A 18 -4.011 -6.342 4.841 1.00 0.00 N ATOM 324 NH2 ARG A 18 -6.033 -5.684 5.766 1.00 0.00 N ATOM 0 H ARG A 18 -1.447 -0.090 3.881 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.204 -1.447 1.941 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.640 -1.400 4.955 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.666 -2.170 3.761 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.138 -3.911 3.354 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.753 -2.958 3.850 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.208 -4.650 5.567 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.546 -3.064 6.233 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.879 -3.541 6.247 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.041 -6.129 4.610 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.403 -7.253 4.604 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.604 -4.981 6.235 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.433 -6.593 5.533 1.00 0.00 H new ATOM 338 N ARG A 19 -4.725 0.508 1.954 1.00 0.00 N ATOM 339 CA ARG A 19 -5.535 1.710 1.857 1.00 0.00 C ATOM 340 C ARG A 19 -6.984 1.349 1.522 1.00 0.00 C ATOM 341 O ARG A 19 -7.254 0.261 1.015 1.00 0.00 O ATOM 342 CB ARG A 19 -4.991 2.656 0.785 1.00 0.00 C ATOM 343 CG ARG A 19 -3.723 3.363 1.269 1.00 0.00 C ATOM 344 CD ARG A 19 -3.612 4.764 0.665 1.00 0.00 C ATOM 345 NE ARG A 19 -4.696 5.627 1.185 1.00 0.00 N ATOM 346 CZ ARG A 19 -4.623 6.973 1.258 1.00 0.00 C ATOM 347 NH1 ARG A 19 -3.515 7.622 0.844 1.00 0.00 N ATOM 348 NH2 ARG A 19 -5.653 7.644 1.739 1.00 0.00 N ATOM 0 H ARG A 19 -4.878 -0.171 1.208 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.497 2.214 2.823 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.774 2.095 -0.124 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.749 3.396 0.530 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.733 3.432 2.357 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.847 2.775 0.995 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.642 5.198 0.908 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.672 4.706 -0.422 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.552 5.176 1.509 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.724 7.095 0.472 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.468 8.639 0.903 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.487 7.145 2.048 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.615 8.661 1.801 1.00 0.00 H new ATOM 362 N CYS A 20 -7.876 2.282 1.818 1.00 0.00 N ATOM 363 CA CYS A 20 -9.290 2.075 1.554 1.00 0.00 C ATOM 364 C CYS A 20 -9.900 3.413 1.130 1.00 0.00 C ATOM 365 O CYS A 20 -9.629 4.445 1.742 1.00 0.00 O ATOM 366 CB CYS A 20 -10.010 1.478 2.764 1.00 0.00 C ATOM 367 SG CYS A 20 -8.968 0.418 3.832 1.00 0.00 S ATOM 0 H CYS A 20 -7.648 3.183 2.238 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.410 1.350 0.749 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -10.413 2.292 3.367 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.858 0.892 2.411 1.00 0.00 H new