USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 163 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 1 LYS N :NH3+ -172:sc= -0.697! (180deg=-0.979!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 79:sc= 0.769 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 158:sc= -4.43! USER MOD Single : A 12 TYR OH : rot 66:sc= 0.512 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -1.839 2.112 -3.370 1.00 0.00 N ATOM 2 CA LYS A 1 -2.550 3.364 -3.748 1.00 0.00 C ATOM 3 C LYS A 1 -4.048 3.207 -3.574 1.00 0.00 C ATOM 4 O LYS A 1 -4.821 3.669 -4.416 1.00 0.00 O ATOM 5 CB LYS A 1 -2.253 3.686 -5.221 1.00 0.00 C ATOM 6 CG LYS A 1 -0.821 4.113 -5.488 1.00 0.00 C ATOM 7 CD LYS A 1 -0.638 4.592 -6.920 1.00 0.00 C ATOM 8 CE LYS A 1 0.131 3.580 -7.754 1.00 0.00 C ATOM 9 NZ LYS A 1 -0.764 2.815 -8.663 1.00 0.00 N ATOM 0 H1 LYS A 1 -0.813 2.283 -3.366 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.144 1.813 -2.422 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.063 1.365 -4.058 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.202 4.170 -3.101 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -2.477 2.807 -5.826 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.924 4.479 -5.550 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.544 4.911 -4.799 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.149 3.277 -5.295 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.614 4.771 -7.372 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.107 5.544 -6.921 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.890 4.096 -8.342 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.655 2.889 -7.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -0.201 2.136 -9.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.473 2.302 -8.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.245 3.472 -9.310 1.00 0.00 H new ATOM 25 N TRP A 2 -4.475 2.519 -2.516 1.00 0.00 N ATOM 26 CA TRP A 2 -5.903 2.303 -2.349 1.00 0.00 C ATOM 27 C TRP A 2 -6.718 3.596 -2.438 1.00 0.00 C ATOM 28 O TRP A 2 -7.776 3.614 -3.068 1.00 0.00 O ATOM 29 CB TRP A 2 -6.328 1.524 -1.084 1.00 0.00 C ATOM 30 CG TRP A 2 -5.362 1.301 0.064 1.00 0.00 C ATOM 31 CD1 TRP A 2 -5.059 0.076 0.572 1.00 0.00 C ATOM 32 CD2 TRP A 2 -4.657 2.252 0.909 1.00 0.00 C ATOM 33 NE1 TRP A 2 -4.257 0.196 1.674 1.00 0.00 N ATOM 34 CE2 TRP A 2 -3.983 1.499 1.893 1.00 0.00 C ATOM 35 CE3 TRP A 2 -4.518 3.640 0.955 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -3.208 2.070 2.891 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -3.738 4.197 1.953 1.00 0.00 C ATOM 38 CH2 TRP A 2 -3.097 3.417 2.906 1.00 0.00 C ATOM 0 H TRP A 2 -3.879 2.118 -1.792 1.00 0.00 H new ATOM 0 HA TRP A 2 -6.133 1.660 -3.198 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -7.198 2.036 -0.673 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -6.663 0.540 -1.414 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.404 -0.862 0.162 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -3.918 -0.580 2.243 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -5.010 4.267 0.226 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -2.711 1.460 3.630 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -3.624 5.270 1.992 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.501 3.893 3.670 1.00 0.00 H new ATOM 49 N TYR A 3 -6.269 4.664 -1.777 1.00 0.00 N ATOM 50 CA TYR A 3 -7.018 5.899 -1.776 1.00 0.00 C ATOM 51 C TYR A 3 -6.286 7.058 -1.095 1.00 0.00 C ATOM 52 O TYR A 3 -5.640 7.860 -1.769 1.00 0.00 O ATOM 53 CB TYR A 3 -8.371 5.654 -1.115 1.00 0.00 C ATOM 54 CG TYR A 3 -8.337 4.893 0.209 1.00 0.00 C ATOM 55 CD1 TYR A 3 -7.341 3.971 0.491 1.00 0.00 C ATOM 56 CD2 TYR A 3 -9.324 5.089 1.169 1.00 0.00 C ATOM 57 CE1 TYR A 3 -7.315 3.263 1.668 1.00 0.00 C ATOM 58 CE2 TYR A 3 -9.308 4.386 2.365 1.00 0.00 C ATOM 59 CZ TYR A 3 -8.301 3.472 2.607 1.00 0.00 C ATOM 60 OH TYR A 3 -8.284 2.768 3.790 1.00 0.00 O ATOM 0 H TYR A 3 -5.399 4.689 -1.244 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.148 6.205 -2.814 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.851 6.618 -0.946 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -9.000 5.102 -1.813 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.561 3.804 -0.237 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -10.115 5.800 0.981 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.528 2.548 1.856 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.079 4.553 3.103 1.00 0.00 H new ATOM 0 HH TYR A 3 -7.633 3.171 4.401 1.00 0.00 H new ATOM 70 N PHE A 4 -6.430 7.184 0.226 1.00 0.00 N ATOM 71 CA PHE A 4 -5.818 8.294 0.953 1.00 0.00 C ATOM 72 C PHE A 4 -4.295 8.294 0.922 1.00 0.00 C ATOM 73 O PHE A 4 -3.645 8.226 1.966 1.00 0.00 O ATOM 74 CB PHE A 4 -6.308 8.380 2.406 1.00 0.00 C ATOM 75 CG PHE A 4 -6.242 7.123 3.263 1.00 0.00 C ATOM 76 CD1 PHE A 4 -5.872 5.876 2.763 1.00 0.00 C ATOM 77 CD2 PHE A 4 -6.572 7.216 4.610 1.00 0.00 C ATOM 78 CE1 PHE A 4 -5.835 4.754 3.601 1.00 0.00 C ATOM 79 CE2 PHE A 4 -6.534 6.110 5.436 1.00 0.00 C ATOM 80 CZ PHE A 4 -6.167 4.881 4.933 1.00 0.00 C ATOM 0 H PHE A 4 -6.961 6.536 0.808 1.00 0.00 H new ATOM 0 HA PHE A 4 -6.148 9.181 0.413 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.729 9.156 2.907 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -7.344 8.717 2.389 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.611 5.774 1.720 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -6.864 8.172 5.019 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.547 3.792 3.204 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -6.793 6.209 6.480 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.139 4.018 5.582 1.00 0.00 H new ATOM 90 N ARG A 5 -3.721 8.417 -0.277 1.00 0.00 N ATOM 91 CA ARG A 5 -2.269 8.479 -0.428 1.00 0.00 C ATOM 92 C ARG A 5 -1.837 8.345 -1.889 1.00 0.00 C ATOM 93 O ARG A 5 -1.129 9.199 -2.423 1.00 0.00 O ATOM 94 CB ARG A 5 -1.556 7.405 0.401 1.00 0.00 C ATOM 95 CG ARG A 5 -2.364 6.146 0.654 1.00 0.00 C ATOM 96 CD ARG A 5 -2.324 5.164 -0.502 1.00 0.00 C ATOM 97 NE ARG A 5 -1.006 5.036 -1.082 1.00 0.00 N ATOM 98 CZ ARG A 5 -0.014 4.372 -0.494 1.00 0.00 C ATOM 99 NH1 ARG A 5 -0.144 3.922 0.748 1.00 0.00 N ATOM 100 NH2 ARG A 5 1.127 4.193 -1.120 1.00 0.00 N ATOM 0 H ARG A 5 -4.239 8.475 -1.154 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.978 9.463 -0.060 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.632 7.129 -0.108 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.275 7.837 1.361 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.987 5.655 1.552 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.400 6.421 0.852 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.660 4.187 -0.155 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.025 5.487 -1.272 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.828 5.476 -1.985 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.011 4.084 1.261 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.623 3.414 1.189 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.256 4.564 -2.061 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.884 3.683 -0.665 1.00 0.00 H new ATOM 114 N VAL A 6 -2.269 7.257 -2.519 1.00 0.00 N ATOM 115 CA VAL A 6 -1.956 6.953 -3.912 1.00 0.00 C ATOM 116 C VAL A 6 -0.526 7.358 -4.312 1.00 0.00 C ATOM 117 O VAL A 6 -0.324 8.299 -5.079 1.00 0.00 O ATOM 118 CB VAL A 6 -2.976 7.612 -4.860 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.235 9.038 -4.428 1.00 0.00 C ATOM 120 CG2 VAL A 6 -2.509 7.542 -6.308 1.00 0.00 C ATOM 0 H VAL A 6 -2.854 6.552 -2.071 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.019 5.869 -4.007 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.914 7.060 -4.802 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.957 9.497 -5.103 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.632 9.044 -3.413 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.303 9.602 -4.456 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.250 8.015 -6.953 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.556 8.061 -6.408 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.387 6.499 -6.601 1.00 0.00 H new ATOM 130 N TYR A 7 0.458 6.619 -3.803 1.00 0.00 N ATOM 131 CA TYR A 7 1.859 6.864 -4.124 1.00 0.00 C ATOM 132 C TYR A 7 2.647 5.544 -4.203 1.00 0.00 C ATOM 133 O TYR A 7 3.859 5.549 -4.415 1.00 0.00 O ATOM 134 CB TYR A 7 2.484 7.829 -3.109 1.00 0.00 C ATOM 135 CG TYR A 7 2.655 7.272 -1.713 1.00 0.00 C ATOM 136 CD1 TYR A 7 1.558 6.856 -0.976 1.00 0.00 C ATOM 137 CD2 TYR A 7 3.912 7.178 -1.127 1.00 0.00 C ATOM 138 CE1 TYR A 7 1.701 6.360 0.308 1.00 0.00 C ATOM 139 CE2 TYR A 7 4.066 6.679 0.155 1.00 0.00 C ATOM 140 CZ TYR A 7 2.958 6.273 0.867 1.00 0.00 C ATOM 141 OH TYR A 7 3.106 5.780 2.145 1.00 0.00 O ATOM 0 H TYR A 7 0.307 5.840 -3.162 1.00 0.00 H new ATOM 0 HA TYR A 7 1.908 7.333 -5.107 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.460 8.140 -3.481 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.864 8.724 -3.053 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.572 6.920 -1.412 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.782 7.499 -1.680 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.834 6.043 0.868 1.00 0.00 H new ATOM 0 HE2 TYR A 7 5.050 6.608 0.595 1.00 0.00 H new ATOM 0 HH TYR A 7 4.055 5.784 2.389 1.00 0.00 H new ATOM 151 N TYR A 8 1.942 4.419 -4.020 1.00 0.00 N ATOM 152 CA TYR A 8 2.545 3.095 -4.059 1.00 0.00 C ATOM 153 C TYR A 8 1.484 2.016 -4.194 1.00 0.00 C ATOM 154 O TYR A 8 0.437 2.088 -3.561 1.00 0.00 O ATOM 155 CB TYR A 8 3.296 2.859 -2.769 1.00 0.00 C ATOM 156 CG TYR A 8 3.191 1.434 -2.231 1.00 0.00 C ATOM 157 CD1 TYR A 8 3.982 0.420 -2.763 1.00 0.00 C ATOM 158 CD2 TYR A 8 2.327 1.099 -1.183 1.00 0.00 C ATOM 159 CE1 TYR A 8 3.934 -0.861 -2.269 1.00 0.00 C ATOM 160 CE2 TYR A 8 2.271 -0.180 -0.696 1.00 0.00 C ATOM 161 CZ TYR A 8 3.082 -1.160 -1.233 1.00 0.00 C ATOM 162 OH TYR A 8 3.050 -2.439 -0.727 1.00 0.00 O ATOM 0 H TYR A 8 0.938 4.410 -3.841 1.00 0.00 H new ATOM 0 HA TYR A 8 3.214 3.048 -4.919 1.00 0.00 H new ATOM 0 HB2 TYR A 8 4.348 3.099 -2.926 1.00 0.00 H new ATOM 0 HB3 TYR A 8 2.921 3.549 -2.013 1.00 0.00 H new ATOM 0 HD1 TYR A 8 4.648 0.645 -3.582 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.694 1.861 -0.751 1.00 0.00 H new ATOM 0 HE1 TYR A 8 4.563 -1.630 -2.693 1.00 0.00 H new ATOM 0 HE2 TYR A 8 1.592 -0.422 0.108 1.00 0.00 H new ATOM 0 HH TYR A 8 2.691 -2.421 0.185 1.00 0.00 H new ATOM 172 N ARG A 9 1.783 0.994 -4.971 1.00 0.00 N ATOM 173 CA ARG A 9 0.870 -0.125 -5.138 1.00 0.00 C ATOM 174 C ARG A 9 1.392 -1.314 -4.343 1.00 0.00 C ATOM 175 O ARG A 9 2.537 -1.728 -4.524 1.00 0.00 O ATOM 176 CB ARG A 9 0.763 -0.501 -6.615 1.00 0.00 C ATOM 177 CG ARG A 9 2.100 -0.892 -7.228 1.00 0.00 C ATOM 178 CD ARG A 9 2.022 -2.234 -7.938 1.00 0.00 C ATOM 179 NE ARG A 9 1.296 -2.139 -9.202 1.00 0.00 N ATOM 180 CZ ARG A 9 1.874 -1.940 -10.386 1.00 0.00 C ATOM 181 NH1 ARG A 9 3.191 -1.795 -10.480 1.00 0.00 N ATOM 182 NH2 ARG A 9 1.129 -1.880 -11.481 1.00 0.00 N ATOM 0 H ARG A 9 2.652 0.913 -5.499 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.119 0.157 -4.776 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.064 -1.330 -6.723 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.348 0.341 -7.169 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.415 -0.124 -7.935 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.859 -0.937 -6.447 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.030 -2.605 -8.125 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.530 -2.960 -7.290 1.00 0.00 H new ATOM 0 HE ARG A 9 0.280 -2.231 -9.177 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.770 -1.836 -9.641 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.624 -1.643 -11.391 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.117 -1.986 -11.416 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.568 -1.728 -12.389 1.00 0.00 H new ATOM 196 N GLY A 10 0.572 -1.862 -3.456 1.00 0.00 N ATOM 197 CA GLY A 10 1.032 -2.990 -2.670 1.00 0.00 C ATOM 198 C GLY A 10 0.673 -2.898 -1.198 1.00 0.00 C ATOM 199 O GLY A 10 0.984 -3.801 -0.423 1.00 0.00 O ATOM 0 H GLY A 10 -0.382 -1.555 -3.269 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.607 -3.905 -3.082 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.115 -3.070 -2.766 1.00 0.00 H new ATOM 203 N ILE A 11 0.065 -1.789 -0.803 1.00 0.00 N ATOM 204 CA ILE A 11 -0.281 -1.559 0.598 1.00 0.00 C ATOM 205 C ILE A 11 -0.951 -2.769 1.258 1.00 0.00 C ATOM 206 O ILE A 11 -1.279 -3.762 0.610 1.00 0.00 O ATOM 207 CB ILE A 11 -1.188 -0.329 0.785 1.00 0.00 C ATOM 208 CG1 ILE A 11 -0.823 0.820 -0.140 1.00 0.00 C ATOM 209 CG2 ILE A 11 -1.147 0.142 2.229 1.00 0.00 C ATOM 210 CD1 ILE A 11 -1.800 1.967 -0.014 1.00 0.00 C ATOM 0 H ILE A 11 -0.201 -1.031 -1.432 1.00 0.00 H new ATOM 0 HA ILE A 11 0.675 -1.380 1.090 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.199 -0.644 0.525 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.182 1.170 0.093 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.806 0.467 -1.171 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.793 1.012 2.346 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.494 -0.658 2.883 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.125 0.410 2.495 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.507 2.770 -0.690 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.801 1.622 -0.272 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.797 2.337 1.011 1.00 0.00 H new ATOM 222 N TYR A 12 -1.128 -2.649 2.571 1.00 0.00 N ATOM 223 CA TYR A 12 -1.736 -3.674 3.407 1.00 0.00 C ATOM 224 C TYR A 12 -3.229 -3.402 3.576 1.00 0.00 C ATOM 225 O TYR A 12 -3.660 -2.890 4.609 1.00 0.00 O ATOM 226 CB TYR A 12 -1.031 -3.649 4.769 1.00 0.00 C ATOM 227 CG TYR A 12 -1.358 -4.797 5.697 1.00 0.00 C ATOM 228 CD1 TYR A 12 -2.416 -4.714 6.594 1.00 0.00 C ATOM 229 CD2 TYR A 12 -0.587 -5.953 5.696 1.00 0.00 C ATOM 230 CE1 TYR A 12 -2.700 -5.754 7.461 1.00 0.00 C ATOM 231 CE2 TYR A 12 -0.865 -6.998 6.556 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.921 -6.894 7.437 1.00 0.00 C ATOM 233 OH TYR A 12 -2.198 -7.931 8.298 1.00 0.00 O ATOM 0 H TYR A 12 -0.846 -1.819 3.092 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.626 -4.655 2.944 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.046 -3.638 4.600 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.285 -2.716 5.272 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.026 -3.823 6.615 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.244 -6.036 5.011 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.526 -5.675 8.152 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.259 -7.892 6.538 1.00 0.00 H new ATOM 0 HH TYR A 12 -3.069 -8.320 8.072 1.00 0.00 H new ATOM 243 N TYR A 13 -4.015 -3.731 2.554 1.00 0.00 N ATOM 244 CA TYR A 13 -5.460 -3.500 2.603 1.00 0.00 C ATOM 245 C TYR A 13 -6.201 -4.745 3.092 1.00 0.00 C ATOM 246 O TYR A 13 -6.394 -4.927 4.293 1.00 0.00 O ATOM 247 CB TYR A 13 -6.012 -3.062 1.238 1.00 0.00 C ATOM 248 CG TYR A 13 -5.151 -3.447 0.050 1.00 0.00 C ATOM 249 CD1 TYR A 13 -3.946 -2.801 -0.204 1.00 0.00 C ATOM 250 CD2 TYR A 13 -5.547 -4.460 -0.816 1.00 0.00 C ATOM 251 CE1 TYR A 13 -3.162 -3.156 -1.285 1.00 0.00 C ATOM 252 CE2 TYR A 13 -4.769 -4.818 -1.897 1.00 0.00 C ATOM 253 CZ TYR A 13 -3.576 -4.166 -2.129 1.00 0.00 C ATOM 254 OH TYR A 13 -2.799 -4.520 -3.209 1.00 0.00 O ATOM 0 H TYR A 13 -3.682 -4.155 1.688 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.629 -2.690 3.313 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.003 -3.496 1.106 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.137 -1.979 1.243 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.618 -2.010 0.454 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.480 -4.975 -0.639 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.229 -2.645 -1.469 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.093 -5.607 -2.560 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.234 -5.248 -3.700 1.00 0.00 H new ATOM 264 N ARG A 14 -6.613 -5.604 2.156 1.00 0.00 N ATOM 265 CA ARG A 14 -7.328 -6.829 2.498 1.00 0.00 C ATOM 266 C ARG A 14 -6.603 -7.583 3.607 1.00 0.00 C ATOM 267 O ARG A 14 -7.214 -8.332 4.370 1.00 0.00 O ATOM 268 CB ARG A 14 -7.472 -7.720 1.262 1.00 0.00 C ATOM 269 CG ARG A 14 -8.638 -7.336 0.364 1.00 0.00 C ATOM 270 CD ARG A 14 -9.948 -7.291 1.136 1.00 0.00 C ATOM 271 NE ARG A 14 -11.107 -7.405 0.254 1.00 0.00 N ATOM 272 CZ ARG A 14 -11.559 -6.412 -0.507 1.00 0.00 C ATOM 273 NH1 ARG A 14 -10.951 -5.233 -0.502 1.00 0.00 N ATOM 274 NH2 ARG A 14 -12.622 -6.599 -1.278 1.00 0.00 N ATOM 0 H ARG A 14 -6.462 -5.471 1.156 1.00 0.00 H new ATOM 0 HA ARG A 14 -8.321 -6.559 2.856 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.549 -7.675 0.683 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.597 -8.754 1.583 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -8.446 -6.362 -0.086 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.721 -8.053 -0.453 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.967 -8.100 1.866 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -10.008 -6.357 1.694 1.00 0.00 H new ATOM 0 HE ARG A 14 -11.598 -8.298 0.220 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -10.132 -5.084 0.088 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -11.302 -4.475 -1.088 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -13.093 -7.504 -1.287 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -12.969 -5.838 -1.862 1.00 0.00 H new ATOM 288 N ARG A 15 -5.294 -7.371 3.688 1.00 0.00 N ATOM 289 CA ARG A 15 -4.470 -8.015 4.704 1.00 0.00 C ATOM 290 C ARG A 15 -5.013 -7.738 6.106 1.00 0.00 C ATOM 291 O ARG A 15 -4.779 -8.508 7.037 1.00 0.00 O ATOM 292 CB ARG A 15 -3.019 -7.524 4.607 1.00 0.00 C ATOM 293 CG ARG A 15 -2.547 -7.181 3.198 1.00 0.00 C ATOM 294 CD ARG A 15 -2.934 -8.259 2.194 1.00 0.00 C ATOM 295 NE ARG A 15 -2.740 -9.605 2.731 1.00 0.00 N ATOM 296 CZ ARG A 15 -1.547 -10.154 2.939 1.00 0.00 C ATOM 297 NH1 ARG A 15 -0.439 -9.484 2.648 1.00 0.00 N ATOM 298 NH2 ARG A 15 -1.461 -11.380 3.442 1.00 0.00 N ATOM 0 H ARG A 15 -4.779 -6.755 3.059 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.499 -9.090 4.525 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.907 -6.641 5.236 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.363 -8.292 5.017 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.978 -6.228 2.892 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.464 -7.056 3.198 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.978 -8.130 1.908 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.339 -8.141 1.288 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.568 -10.155 2.959 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.499 -8.542 2.262 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.473 -9.911 2.810 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.309 -11.899 3.668 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.547 -11.803 3.602 1.00 0.00 H new ATOM 312 N TYR A 16 -5.732 -6.624 6.249 1.00 0.00 N ATOM 313 CA TYR A 16 -6.304 -6.231 7.536 1.00 0.00 C ATOM 314 C TYR A 16 -7.107 -7.367 8.169 1.00 0.00 C ATOM 315 O TYR A 16 -7.271 -7.417 9.388 1.00 0.00 O ATOM 316 CB TYR A 16 -7.196 -4.999 7.358 1.00 0.00 C ATOM 317 CG TYR A 16 -6.890 -3.881 8.329 1.00 0.00 C ATOM 318 CD1 TYR A 16 -5.582 -3.472 8.557 1.00 0.00 C ATOM 319 CD2 TYR A 16 -7.909 -3.234 9.016 1.00 0.00 C ATOM 320 CE1 TYR A 16 -5.298 -2.450 9.444 1.00 0.00 C ATOM 321 CE2 TYR A 16 -7.633 -2.211 9.903 1.00 0.00 C ATOM 322 CZ TYR A 16 -6.327 -1.823 10.113 1.00 0.00 C ATOM 323 OH TYR A 16 -6.049 -0.804 10.995 1.00 0.00 O ATOM 0 H TYR A 16 -5.932 -5.977 5.487 1.00 0.00 H new ATOM 0 HA TYR A 16 -5.479 -5.992 8.207 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -7.085 -4.625 6.340 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -8.238 -5.296 7.476 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.774 -3.960 8.033 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -8.933 -3.535 8.854 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -4.276 -2.145 9.612 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.437 -1.718 10.429 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.885 -0.469 11.381 1.00 0.00 H new