USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=8 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 Set 1.1: A 1 LYS N :NH3+ 144:sc= -0.516 (180deg=-1.35) USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LYS NZ :NH3+ -167:sc= -0.032 (180deg=-0.251) USER MOD Single : A 3 TYR OH : rot 74:sc= 1.6 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 165:sc= 0 USER MOD Single : A 12 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 -2.623 0.200 -5.435 1.00 0.00 N ATOM 2 CA LYS A 1 -2.488 1.410 -4.580 1.00 0.00 C ATOM 3 C LYS A 1 -3.702 1.582 -3.676 1.00 0.00 C ATOM 4 O LYS A 1 -4.667 0.824 -3.771 1.00 0.00 O ATOM 5 CB LYS A 1 -2.326 2.634 -5.484 1.00 0.00 C ATOM 6 CG LYS A 1 -3.473 2.825 -6.463 1.00 0.00 C ATOM 7 CD LYS A 1 -2.971 2.978 -7.891 1.00 0.00 C ATOM 8 CE LYS A 1 -2.861 4.440 -8.290 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.550 5.027 -7.893 1.00 0.00 N ATOM 0 H1 LYS A 1 -2.207 0.387 -6.370 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.127 -0.598 -4.989 1.00 0.00 H new ATOM 0 H3 LYS A 1 -3.630 -0.037 -5.545 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.613 1.299 -3.940 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -2.238 3.525 -4.862 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -1.394 2.542 -6.042 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.149 1.972 -6.404 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -4.048 3.707 -6.183 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.997 2.499 -7.988 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.648 2.464 -8.573 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.989 4.533 -9.369 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -3.668 5.005 -7.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -1.593 6.063 -7.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.338 4.770 -6.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -0.802 4.659 -8.515 1.00 0.00 H new ATOM 25 N TRP A 2 -3.656 2.587 -2.806 1.00 0.00 N ATOM 26 CA TRP A 2 -4.747 2.854 -1.909 1.00 0.00 C ATOM 27 C TRP A 2 -5.646 3.954 -2.509 1.00 0.00 C ATOM 28 O TRP A 2 -6.251 3.767 -3.566 1.00 0.00 O ATOM 29 CB TRP A 2 -4.192 3.265 -0.525 1.00 0.00 C ATOM 30 CG TRP A 2 -4.497 2.333 0.630 1.00 0.00 C ATOM 31 CD1 TRP A 2 -4.018 1.071 0.835 1.00 0.00 C ATOM 32 CD2 TRP A 2 -5.341 2.613 1.763 1.00 0.00 C ATOM 33 NE1 TRP A 2 -4.479 0.582 2.032 1.00 0.00 N ATOM 34 CE2 TRP A 2 -5.299 1.501 2.610 1.00 0.00 C ATOM 35 CE3 TRP A 2 -6.124 3.699 2.133 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -6.004 1.446 3.811 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -6.827 3.653 3.314 1.00 0.00 C ATOM 38 CH2 TRP A 2 -6.762 2.533 4.148 1.00 0.00 C ATOM 0 H TRP A 2 -2.866 3.225 -2.713 1.00 0.00 H new ATOM 0 HA TRP A 2 -5.352 1.957 -1.775 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.110 3.363 -0.607 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.584 4.252 -0.280 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -3.371 0.536 0.155 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -4.243 -0.329 2.427 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -6.180 4.572 1.499 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -5.954 0.578 4.451 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -7.439 4.495 3.602 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -7.319 2.526 5.073 1.00 0.00 H new ATOM 49 N TYR A 3 -5.768 5.075 -1.792 1.00 0.00 N ATOM 50 CA TYR A 3 -6.610 6.178 -2.172 1.00 0.00 C ATOM 51 C TYR A 3 -6.042 7.452 -1.566 1.00 0.00 C ATOM 52 O TYR A 3 -5.389 8.249 -2.237 1.00 0.00 O ATOM 53 CB TYR A 3 -8.029 5.957 -1.626 1.00 0.00 C ATOM 54 CG TYR A 3 -8.200 4.783 -0.665 1.00 0.00 C ATOM 55 CD1 TYR A 3 -7.259 3.783 -0.591 1.00 0.00 C ATOM 56 CD2 TYR A 3 -9.316 4.675 0.149 1.00 0.00 C ATOM 57 CE1 TYR A 3 -7.380 2.717 0.239 1.00 0.00 C ATOM 58 CE2 TYR A 3 -9.470 3.591 1.001 1.00 0.00 C ATOM 59 CZ TYR A 3 -8.494 2.612 1.048 1.00 0.00 C ATOM 60 OH TYR A 3 -8.639 1.531 1.890 1.00 0.00 O ATOM 0 H TYR A 3 -5.268 5.229 -0.916 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.647 6.256 -3.259 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.347 6.867 -1.117 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.703 5.811 -2.470 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.385 3.849 -1.222 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -10.074 5.443 0.120 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.612 1.958 0.267 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.348 3.512 1.625 1.00 0.00 H new ATOM 0 HH TYR A 3 -8.031 1.627 2.653 1.00 0.00 H new ATOM 70 N PHE A 4 -6.275 7.597 -0.268 1.00 0.00 N ATOM 71 CA PHE A 4 -5.776 8.727 0.497 1.00 0.00 C ATOM 72 C PHE A 4 -4.266 8.787 0.392 1.00 0.00 C ATOM 73 O PHE A 4 -3.641 9.837 0.550 1.00 0.00 O ATOM 74 CB PHE A 4 -6.174 8.544 1.960 1.00 0.00 C ATOM 75 CG PHE A 4 -5.291 7.587 2.734 1.00 0.00 C ATOM 76 CD1 PHE A 4 -5.092 6.284 2.300 1.00 0.00 C ATOM 77 CD2 PHE A 4 -4.668 7.994 3.905 1.00 0.00 C ATOM 78 CE1 PHE A 4 -4.290 5.402 3.016 1.00 0.00 C ATOM 79 CE2 PHE A 4 -3.866 7.122 4.624 1.00 0.00 C ATOM 80 CZ PHE A 4 -3.677 5.827 4.178 1.00 0.00 C ATOM 0 H PHE A 4 -6.817 6.931 0.283 1.00 0.00 H new ATOM 0 HA PHE A 4 -6.200 9.652 0.106 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -6.155 9.516 2.453 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -7.202 8.185 2.002 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.568 5.949 1.390 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.810 9.004 4.261 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.147 4.391 2.665 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -3.388 7.454 5.534 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.051 5.149 4.738 1.00 0.00 H new ATOM 90 N ARG A 5 -3.703 7.620 0.160 1.00 0.00 N ATOM 91 CA ARG A 5 -2.287 7.431 0.059 1.00 0.00 C ATOM 92 C ARG A 5 -1.870 7.362 -1.402 1.00 0.00 C ATOM 93 O ARG A 5 -0.881 7.966 -1.815 1.00 0.00 O ATOM 94 CB ARG A 5 -1.987 6.139 0.819 1.00 0.00 C ATOM 95 CG ARG A 5 -1.582 4.962 -0.029 1.00 0.00 C ATOM 96 CD ARG A 5 -0.136 5.077 -0.421 1.00 0.00 C ATOM 97 NE ARG A 5 0.392 6.421 -0.161 1.00 0.00 N ATOM 98 CZ ARG A 5 1.036 6.772 0.954 1.00 0.00 C ATOM 99 NH1 ARG A 5 1.224 5.890 1.931 1.00 0.00 N ATOM 100 NH2 ARG A 5 1.489 8.010 1.096 1.00 0.00 N ATOM 0 H ARG A 5 -4.238 6.761 0.035 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.722 8.258 0.488 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.191 6.338 1.536 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.872 5.863 1.393 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.744 4.035 0.521 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.206 4.916 -0.922 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.450 4.343 0.131 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.026 4.841 -1.480 1.00 0.00 H new ATOM 0 HE ARG A 5 0.258 7.133 -0.879 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.875 4.937 1.832 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.717 6.167 2.780 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.345 8.694 0.353 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.981 8.278 1.948 1.00 0.00 H new ATOM 114 N VAL A 6 -2.658 6.616 -2.152 1.00 0.00 N ATOM 115 CA VAL A 6 -2.476 6.386 -3.577 1.00 0.00 C ATOM 116 C VAL A 6 -1.164 6.924 -4.188 1.00 0.00 C ATOM 117 O VAL A 6 -1.192 7.611 -5.211 1.00 0.00 O ATOM 118 CB VAL A 6 -3.647 6.976 -4.370 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.607 8.494 -4.279 1.00 0.00 C ATOM 120 CG2 VAL A 6 -3.600 6.507 -5.817 1.00 0.00 C ATOM 0 H VAL A 6 -3.474 6.134 -1.774 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.428 5.300 -3.658 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.587 6.627 -3.942 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.440 8.914 -4.843 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.685 8.798 -3.235 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.667 8.859 -4.694 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.439 6.935 -6.366 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.665 6.830 -6.274 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -3.663 5.419 -5.849 1.00 0.00 H new ATOM 130 N TYR A 7 -0.032 6.579 -3.604 1.00 0.00 N ATOM 131 CA TYR A 7 1.267 6.997 -4.143 1.00 0.00 C ATOM 132 C TYR A 7 2.125 5.761 -4.432 1.00 0.00 C ATOM 133 O TYR A 7 3.218 5.858 -4.990 1.00 0.00 O ATOM 134 CB TYR A 7 2.000 7.939 -3.170 1.00 0.00 C ATOM 135 CG TYR A 7 2.848 7.211 -2.148 1.00 0.00 C ATOM 136 CD1 TYR A 7 2.380 6.056 -1.564 1.00 0.00 C ATOM 137 CD2 TYR A 7 4.107 7.670 -1.780 1.00 0.00 C ATOM 138 CE1 TYR A 7 3.121 5.359 -0.637 1.00 0.00 C ATOM 139 CE2 TYR A 7 4.869 6.981 -0.851 1.00 0.00 C ATOM 140 CZ TYR A 7 4.370 5.823 -0.283 1.00 0.00 C ATOM 141 OH TYR A 7 5.123 5.135 0.641 1.00 0.00 O ATOM 0 H TYR A 7 0.024 6.012 -2.758 1.00 0.00 H new ATOM 0 HA TYR A 7 1.095 7.545 -5.069 1.00 0.00 H new ATOM 0 HB2 TYR A 7 2.635 8.616 -3.741 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.266 8.554 -2.650 1.00 0.00 H new ATOM 0 HD1 TYR A 7 1.404 5.686 -1.841 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.496 8.575 -2.224 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.728 4.457 -0.191 1.00 0.00 H new ATOM 0 HE2 TYR A 7 5.847 7.346 -0.572 1.00 0.00 H new ATOM 0 HH TYR A 7 5.977 5.596 0.776 1.00 0.00 H new ATOM 151 N TYR A 8 1.614 4.601 -4.016 1.00 0.00 N ATOM 152 CA TYR A 8 2.299 3.332 -4.181 1.00 0.00 C ATOM 153 C TYR A 8 1.267 2.230 -4.438 1.00 0.00 C ATOM 154 O TYR A 8 0.070 2.469 -4.316 1.00 0.00 O ATOM 155 CB TYR A 8 3.095 3.048 -2.908 1.00 0.00 C ATOM 156 CG TYR A 8 3.366 1.587 -2.663 1.00 0.00 C ATOM 157 CD1 TYR A 8 4.503 0.982 -3.177 1.00 0.00 C ATOM 158 CD2 TYR A 8 2.480 0.813 -1.929 1.00 0.00 C ATOM 159 CE1 TYR A 8 4.754 -0.357 -2.963 1.00 0.00 C ATOM 160 CE2 TYR A 8 2.723 -0.521 -1.712 1.00 0.00 C ATOM 161 CZ TYR A 8 3.860 -1.108 -2.229 1.00 0.00 C ATOM 162 OH TYR A 8 4.100 -2.443 -2.012 1.00 0.00 O ATOM 0 H TYR A 8 0.708 4.522 -3.554 1.00 0.00 H new ATOM 0 HA TYR A 8 2.981 3.366 -5.031 1.00 0.00 H new ATOM 0 HB2 TYR A 8 4.046 3.578 -2.961 1.00 0.00 H new ATOM 0 HB3 TYR A 8 2.551 3.453 -2.055 1.00 0.00 H new ATOM 0 HD1 TYR A 8 5.203 1.569 -3.754 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.587 1.265 -1.523 1.00 0.00 H new ATOM 0 HE1 TYR A 8 5.645 -0.815 -3.368 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.024 -1.111 -1.137 1.00 0.00 H new ATOM 0 HH TYR A 8 3.518 -2.767 -1.293 1.00 0.00 H new ATOM 172 N ARG A 9 1.725 1.030 -4.794 1.00 0.00 N ATOM 173 CA ARG A 9 0.810 -0.078 -5.064 1.00 0.00 C ATOM 174 C ARG A 9 1.059 -1.268 -4.134 1.00 0.00 C ATOM 175 O ARG A 9 1.998 -2.039 -4.337 1.00 0.00 O ATOM 176 CB ARG A 9 0.942 -0.526 -6.521 1.00 0.00 C ATOM 177 CG ARG A 9 2.380 -0.745 -6.963 1.00 0.00 C ATOM 178 CD ARG A 9 2.997 0.528 -7.518 1.00 0.00 C ATOM 179 NE ARG A 9 2.533 0.821 -8.874 1.00 0.00 N ATOM 180 CZ ARG A 9 1.529 1.650 -9.159 1.00 0.00 C ATOM 181 NH1 ARG A 9 0.870 2.272 -8.188 1.00 0.00 N ATOM 182 NH2 ARG A 9 1.183 1.857 -10.423 1.00 0.00 N ATOM 0 H ARG A 9 2.713 0.802 -4.901 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.202 0.283 -4.879 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.383 -1.452 -6.660 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.483 0.223 -7.166 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.971 -1.097 -6.118 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.412 -1.526 -7.722 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.752 1.364 -6.863 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.083 0.433 -7.520 1.00 0.00 H new ATOM 0 HE ARG A 9 3.008 0.362 -9.651 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.131 2.117 -7.214 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.103 2.905 -8.416 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.685 1.382 -11.173 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.415 2.491 -10.644 1.00 0.00 H new ATOM 196 N GLY A 10 0.203 -1.420 -3.122 1.00 0.00 N ATOM 197 CA GLY A 10 0.339 -2.527 -2.190 1.00 0.00 C ATOM 198 C GLY A 10 -0.408 -2.295 -0.888 1.00 0.00 C ATOM 199 O GLY A 10 -1.579 -2.655 -0.763 1.00 0.00 O ATOM 0 H GLY A 10 -0.581 -0.796 -2.933 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.032 -3.438 -2.659 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.395 -2.687 -1.974 1.00 0.00 H new ATOM 203 N ILE A 11 0.273 -1.687 0.080 1.00 0.00 N ATOM 204 CA ILE A 11 -0.306 -1.395 1.380 1.00 0.00 C ATOM 205 C ILE A 11 -1.084 -2.600 1.927 1.00 0.00 C ATOM 206 O ILE A 11 -0.486 -3.553 2.423 1.00 0.00 O ATOM 207 CB ILE A 11 -1.224 -0.162 1.302 1.00 0.00 C ATOM 208 CG1 ILE A 11 -0.486 1.037 0.715 1.00 0.00 C ATOM 209 CG2 ILE A 11 -1.785 0.179 2.677 1.00 0.00 C ATOM 210 CD1 ILE A 11 -1.295 1.774 -0.332 1.00 0.00 C ATOM 0 H ILE A 11 1.242 -1.384 -0.019 1.00 0.00 H new ATOM 0 HA ILE A 11 0.514 -1.180 2.065 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.054 -0.405 0.639 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.227 1.727 1.518 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.450 0.699 0.271 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.431 1.053 2.600 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.361 -0.666 3.055 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.965 0.394 3.362 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.717 2.616 -0.712 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.531 1.097 -1.153 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.220 2.140 0.114 1.00 0.00 H new ATOM 222 N TYR A 12 -2.413 -2.552 1.834 1.00 0.00 N ATOM 223 CA TYR A 12 -3.266 -3.633 2.315 1.00 0.00 C ATOM 224 C TYR A 12 -4.736 -3.229 2.242 1.00 0.00 C ATOM 225 O TYR A 12 -5.550 -3.669 3.054 1.00 0.00 O ATOM 226 CB TYR A 12 -2.901 -4.009 3.756 1.00 0.00 C ATOM 227 CG TYR A 12 -2.672 -5.490 3.960 1.00 0.00 C ATOM 228 CD1 TYR A 12 -1.750 -6.184 3.186 1.00 0.00 C ATOM 229 CD2 TYR A 12 -3.378 -6.194 4.927 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.539 -7.537 3.370 1.00 0.00 C ATOM 231 CE2 TYR A 12 -3.173 -7.546 5.118 1.00 0.00 C ATOM 232 CZ TYR A 12 -2.253 -8.214 4.335 1.00 0.00 C ATOM 233 OH TYR A 12 -2.046 -9.562 4.522 1.00 0.00 O ATOM 0 H TYR A 12 -2.923 -1.768 1.426 1.00 0.00 H new ATOM 0 HA TYR A 12 -3.106 -4.500 1.674 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.000 -3.468 4.046 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -3.699 -3.679 4.421 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.189 -5.657 2.428 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -4.100 -5.675 5.540 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.818 -8.062 2.761 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.729 -8.078 5.876 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.628 -9.886 5.241 1.00 0.00 H new ATOM 243 N TYR A 13 -5.073 -2.387 1.264 1.00 0.00 N ATOM 244 CA TYR A 13 -6.448 -1.929 1.098 1.00 0.00 C ATOM 245 C TYR A 13 -7.357 -3.095 0.745 1.00 0.00 C ATOM 246 O TYR A 13 -8.417 -3.278 1.344 1.00 0.00 O ATOM 247 CB TYR A 13 -6.542 -0.858 0.007 1.00 0.00 C ATOM 248 CG TYR A 13 -6.058 -1.320 -1.350 1.00 0.00 C ATOM 249 CD1 TYR A 13 -4.706 -1.313 -1.669 1.00 0.00 C ATOM 250 CD2 TYR A 13 -6.956 -1.763 -2.313 1.00 0.00 C ATOM 251 CE1 TYR A 13 -4.263 -1.733 -2.908 1.00 0.00 C ATOM 252 CE2 TYR A 13 -6.519 -2.186 -3.555 1.00 0.00 C ATOM 253 CZ TYR A 13 -5.173 -2.170 -3.847 1.00 0.00 C ATOM 254 OH TYR A 13 -4.735 -2.590 -5.082 1.00 0.00 O ATOM 0 H TYR A 13 -4.416 -2.012 0.580 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.771 -1.494 2.044 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.578 -0.532 -0.080 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.959 0.011 0.313 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.989 -0.973 -0.936 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.012 -1.777 -2.088 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.208 -1.719 -3.140 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.230 -2.527 -4.293 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.503 -2.867 -5.625 1.00 0.00 H new ATOM 264 N ARG A 14 -6.931 -3.879 -0.236 1.00 0.00 N ATOM 265 CA ARG A 14 -7.702 -5.035 -0.681 1.00 0.00 C ATOM 266 C ARG A 14 -6.989 -6.335 -0.326 1.00 0.00 C ATOM 267 O ARG A 14 -7.026 -7.304 -1.086 1.00 0.00 O ATOM 268 CB ARG A 14 -7.943 -4.964 -2.191 1.00 0.00 C ATOM 269 CG ARG A 14 -9.243 -4.269 -2.567 1.00 0.00 C ATOM 270 CD ARG A 14 -10.453 -5.077 -2.129 1.00 0.00 C ATOM 271 NE ARG A 14 -11.708 -4.445 -2.531 1.00 0.00 N ATOM 272 CZ ARG A 14 -12.228 -3.379 -1.925 1.00 0.00 C ATOM 273 NH1 ARG A 14 -11.606 -2.824 -0.892 1.00 0.00 N ATOM 274 NH2 ARG A 14 -13.373 -2.867 -2.355 1.00 0.00 N ATOM 0 H ARG A 14 -6.056 -3.737 -0.740 1.00 0.00 H new ATOM 0 HA ARG A 14 -8.663 -5.019 -0.167 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.111 -4.438 -2.659 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.950 -5.975 -2.598 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.276 -3.282 -2.105 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -9.277 -4.117 -3.646 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -10.396 -6.077 -2.559 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -10.437 -5.195 -1.046 1.00 0.00 H new ATOM 0 HE ARG A 14 -12.215 -4.843 -3.321 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -10.725 -3.214 -0.558 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -12.009 -2.008 -0.432 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -13.854 -3.289 -3.149 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -13.772 -2.051 -1.892 1.00 0.00 H new ATOM 288 N ARG A 15 -6.345 -6.349 0.834 1.00 0.00 N ATOM 289 CA ARG A 15 -5.625 -7.530 1.294 1.00 0.00 C ATOM 290 C ARG A 15 -6.008 -7.871 2.730 1.00 0.00 C ATOM 291 O ARG A 15 -5.202 -8.417 3.486 1.00 0.00 O ATOM 292 CB ARG A 15 -4.116 -7.303 1.196 1.00 0.00 C ATOM 293 CG ARG A 15 -3.659 -6.843 -0.179 1.00 0.00 C ATOM 294 CD ARG A 15 -3.380 -8.022 -1.097 1.00 0.00 C ATOM 295 NE ARG A 15 -2.443 -7.676 -2.164 1.00 0.00 N ATOM 296 CZ ARG A 15 -2.747 -6.876 -3.186 1.00 0.00 C ATOM 297 NH1 ARG A 15 -3.959 -6.343 -3.283 1.00 0.00 N ATOM 298 NH2 ARG A 15 -1.836 -6.612 -4.113 1.00 0.00 N ATOM 0 H ARG A 15 -6.306 -5.556 1.474 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.900 -8.368 0.653 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.820 -6.559 1.936 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.600 -8.229 1.450 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.424 -6.207 -0.624 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.759 -6.236 -0.080 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.975 -8.848 -0.513 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.316 -8.370 -1.535 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.503 -8.069 -2.124 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.663 -6.545 -2.573 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.186 -5.732 -4.067 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.904 -7.021 -4.043 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.067 -6.000 -4.896 1.00 0.00 H new ATOM 312 N TYR A 16 -7.242 -7.547 3.101 1.00 0.00 N ATOM 313 CA TYR A 16 -7.734 -7.817 4.446 1.00 0.00 C ATOM 314 C TYR A 16 -8.702 -8.996 4.445 1.00 0.00 C ATOM 315 O TYR A 16 -9.919 -8.815 4.502 1.00 0.00 O ATOM 316 CB TYR A 16 -8.422 -6.575 5.017 1.00 0.00 C ATOM 317 CG TYR A 16 -8.190 -6.382 6.499 1.00 0.00 C ATOM 318 CD1 TYR A 16 -8.257 -7.457 7.377 1.00 0.00 C ATOM 319 CD2 TYR A 16 -7.905 -5.126 7.018 1.00 0.00 C ATOM 320 CE1 TYR A 16 -8.045 -7.284 8.732 1.00 0.00 C ATOM 321 CE2 TYR A 16 -7.692 -4.945 8.373 1.00 0.00 C ATOM 322 CZ TYR A 16 -7.764 -6.027 9.224 1.00 0.00 C ATOM 323 OH TYR A 16 -7.553 -5.851 10.573 1.00 0.00 O ATOM 0 H TYR A 16 -7.921 -7.096 2.487 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.881 -8.073 5.075 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -8.064 -5.694 4.484 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -9.494 -6.646 4.832 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -8.478 -8.443 6.995 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.849 -4.277 6.353 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -8.099 -8.129 9.402 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.471 -3.962 8.762 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.366 -4.906 10.754 1.00 0.00 H new