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 Single : A 1 LYS N :NH3+ -148:sc= -3.64! (180deg=-6.02!) USER MOD Single : A 1 LYS NZ :NH3+ -150:sc= -0.0498 (180deg=-0.649) USER MOD Single : A 3 TYR OH : rot -45:sc= 0.0104 USER MOD Single : A 7 TYR OH : rot 165:sc= -5.39! USER MOD Single : A 8 TYR OH : rot -30:sc= -2.97! USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 30:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -1.742 1.140 -3.212 1.00 0.00 N ATOM 2 CA LYS A 1 -2.389 2.117 -4.126 1.00 0.00 C ATOM 3 C LYS A 1 -3.899 2.133 -3.936 1.00 0.00 C ATOM 4 O LYS A 1 -4.640 1.798 -4.861 1.00 0.00 O ATOM 5 CB LYS A 1 -2.061 1.726 -5.575 1.00 0.00 C ATOM 6 CG LYS A 1 -2.712 2.617 -6.624 1.00 0.00 C ATOM 7 CD LYS A 1 -3.232 1.806 -7.801 1.00 0.00 C ATOM 8 CE LYS A 1 -3.000 2.527 -9.119 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.351 3.972 -9.030 1.00 0.00 N ATOM 0 H1 LYS A 1 -0.797 1.485 -2.947 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.322 1.028 -2.356 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.653 0.222 -3.692 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.009 3.114 -3.901 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.980 1.754 -5.711 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.377 0.696 -5.742 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -3.534 3.172 -6.172 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.989 3.351 -6.978 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.736 0.836 -7.823 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.297 1.616 -7.671 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.955 2.424 -9.410 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -3.596 2.056 -9.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.672 4.309 -9.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.112 4.102 -8.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.514 4.515 -8.735 1.00 0.00 H new ATOM 25 N TRP A 2 -4.376 2.507 -2.743 1.00 0.00 N ATOM 26 CA TRP A 2 -5.818 2.523 -2.530 1.00 0.00 C ATOM 27 C TRP A 2 -6.467 3.924 -2.572 1.00 0.00 C ATOM 28 O TRP A 2 -6.747 4.438 -3.655 1.00 0.00 O ATOM 29 CB TRP A 2 -6.266 1.717 -1.297 1.00 0.00 C ATOM 30 CG TRP A 2 -5.534 1.915 0.006 1.00 0.00 C ATOM 31 CD1 TRP A 2 -5.540 1.026 1.042 1.00 0.00 C ATOM 32 CD2 TRP A 2 -4.746 3.034 0.452 1.00 0.00 C ATOM 33 NE1 TRP A 2 -4.819 1.515 2.097 1.00 0.00 N ATOM 34 CE2 TRP A 2 -4.322 2.737 1.765 1.00 0.00 C ATOM 35 CE3 TRP A 2 -4.354 4.252 -0.111 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -3.540 3.604 2.514 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -3.580 5.109 0.642 1.00 0.00 C ATOM 38 CH2 TRP A 2 -3.183 4.780 1.941 1.00 0.00 C ATOM 0 H TRP A 2 -3.809 2.791 -1.944 1.00 0.00 H new ATOM 0 HA TRP A 2 -6.206 2.003 -3.406 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -7.318 1.940 -1.121 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -6.203 0.659 -1.553 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -6.043 0.071 1.030 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -4.677 1.040 2.988 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -4.651 4.516 -1.115 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.227 3.352 3.516 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -3.274 6.055 0.219 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.578 5.478 2.501 1.00 0.00 H new ATOM 49 N TYR A 3 -6.789 4.500 -1.411 1.00 0.00 N ATOM 50 CA TYR A 3 -7.503 5.791 -1.364 1.00 0.00 C ATOM 51 C TYR A 3 -6.637 7.076 -1.300 1.00 0.00 C ATOM 52 O TYR A 3 -6.251 7.618 -2.336 1.00 0.00 O ATOM 53 CB TYR A 3 -8.526 5.798 -0.211 1.00 0.00 C ATOM 54 CG TYR A 3 -8.258 4.788 0.886 1.00 0.00 C ATOM 55 CD1 TYR A 3 -7.013 4.695 1.510 1.00 0.00 C ATOM 56 CD2 TYR A 3 -9.259 3.912 1.292 1.00 0.00 C ATOM 57 CE1 TYR A 3 -6.787 3.760 2.503 1.00 0.00 C ATOM 58 CE2 TYR A 3 -9.035 2.980 2.284 1.00 0.00 C ATOM 59 CZ TYR A 3 -7.799 2.907 2.886 1.00 0.00 C ATOM 60 OH TYR A 3 -7.573 1.978 3.876 1.00 0.00 O ATOM 0 H TYR A 3 -6.572 4.103 -0.497 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.990 5.844 -2.338 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.548 6.795 0.230 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -9.517 5.610 -0.623 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.217 5.361 1.214 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -10.230 3.962 0.822 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.819 3.698 2.978 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.826 2.310 2.587 1.00 0.00 H new ATOM 0 HH TYR A 3 -6.710 1.539 3.722 1.00 0.00 H new ATOM 70 N PHE A 4 -6.448 7.624 -0.089 1.00 0.00 N ATOM 71 CA PHE A 4 -5.760 8.914 0.100 1.00 0.00 C ATOM 72 C PHE A 4 -4.347 9.029 -0.496 1.00 0.00 C ATOM 73 O PHE A 4 -4.153 9.755 -1.470 1.00 0.00 O ATOM 74 CB PHE A 4 -5.773 9.337 1.584 1.00 0.00 C ATOM 75 CG PHE A 4 -5.168 8.359 2.563 1.00 0.00 C ATOM 76 CD1 PHE A 4 -5.796 7.160 2.861 1.00 0.00 C ATOM 77 CD2 PHE A 4 -3.978 8.660 3.203 1.00 0.00 C ATOM 78 CE1 PHE A 4 -5.244 6.279 3.775 1.00 0.00 C ATOM 79 CE2 PHE A 4 -3.422 7.783 4.116 1.00 0.00 C ATOM 80 CZ PHE A 4 -4.055 6.592 4.401 1.00 0.00 C ATOM 0 H PHE A 4 -6.764 7.192 0.779 1.00 0.00 H new ATOM 0 HA PHE A 4 -6.350 9.613 -0.493 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.242 10.285 1.674 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -6.806 9.521 1.878 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -6.727 6.910 2.374 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.477 9.592 2.986 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.743 5.348 3.998 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.492 8.031 4.606 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.621 5.905 5.113 1.00 0.00 H new ATOM 90 N ARG A 5 -3.362 8.354 0.084 1.00 0.00 N ATOM 91 CA ARG A 5 -1.981 8.449 -0.423 1.00 0.00 C ATOM 92 C ARG A 5 -1.836 7.642 -1.691 1.00 0.00 C ATOM 93 O ARG A 5 -1.817 8.192 -2.792 1.00 0.00 O ATOM 94 CB ARG A 5 -0.946 7.986 0.610 1.00 0.00 C ATOM 95 CG ARG A 5 -1.514 7.609 1.965 1.00 0.00 C ATOM 96 CD ARG A 5 -0.601 6.639 2.681 1.00 0.00 C ATOM 97 NE ARG A 5 -0.466 5.391 1.937 1.00 0.00 N ATOM 98 CZ ARG A 5 -0.022 4.258 2.468 1.00 0.00 C ATOM 99 NH1 ARG A 5 0.327 4.204 3.748 1.00 0.00 N ATOM 100 NH2 ARG A 5 0.076 3.175 1.716 1.00 0.00 N ATOM 0 H ARG A 5 -3.480 7.743 0.892 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.787 9.501 -0.631 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.411 7.127 0.206 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.213 8.781 0.749 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.646 8.505 2.571 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.500 7.162 1.839 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.381 7.092 2.816 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.996 6.431 3.676 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.728 5.389 0.951 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.255 5.037 4.332 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.667 3.329 4.147 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.189 3.212 0.732 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.417 2.303 2.120 1.00 0.00 H new ATOM 114 N VAL A 6 -1.757 6.328 -1.534 1.00 0.00 N ATOM 115 CA VAL A 6 -1.645 5.434 -2.669 1.00 0.00 C ATOM 116 C VAL A 6 -0.524 5.889 -3.609 1.00 0.00 C ATOM 117 O VAL A 6 -0.526 5.613 -4.807 1.00 0.00 O ATOM 118 CB VAL A 6 -3.023 5.306 -3.390 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.954 6.446 -3.017 1.00 0.00 C ATOM 120 CG2 VAL A 6 -2.900 5.193 -4.904 1.00 0.00 C ATOM 0 H VAL A 6 -1.769 5.860 -0.628 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.371 4.439 -2.319 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.456 4.370 -3.037 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.904 6.325 -3.537 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.126 6.438 -1.941 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.501 7.395 -3.305 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.893 5.107 -5.344 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.405 6.081 -5.296 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.313 4.310 -5.156 1.00 0.00 H new ATOM 130 N TYR A 7 0.459 6.568 -3.026 1.00 0.00 N ATOM 131 CA TYR A 7 1.619 7.046 -3.770 1.00 0.00 C ATOM 132 C TYR A 7 2.096 5.961 -4.727 1.00 0.00 C ATOM 133 O TYR A 7 2.368 6.214 -5.901 1.00 0.00 O ATOM 134 CB TYR A 7 2.753 7.443 -2.811 1.00 0.00 C ATOM 135 CG TYR A 7 2.544 7.007 -1.367 1.00 0.00 C ATOM 136 CD1 TYR A 7 2.268 5.680 -1.043 1.00 0.00 C ATOM 137 CD2 TYR A 7 2.637 7.925 -0.328 1.00 0.00 C ATOM 138 CE1 TYR A 7 2.084 5.284 0.267 1.00 0.00 C ATOM 139 CE2 TYR A 7 2.467 7.534 0.987 1.00 0.00 C ATOM 140 CZ TYR A 7 2.187 6.216 1.280 1.00 0.00 C ATOM 141 OH TYR A 7 2.032 5.826 2.589 1.00 0.00 O ATOM 0 H TYR A 7 0.475 6.801 -2.033 1.00 0.00 H new ATOM 0 HA TYR A 7 1.331 7.929 -4.341 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.686 7.013 -3.175 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.870 8.526 -2.836 1.00 0.00 H new ATOM 0 HD1 TYR A 7 2.197 4.946 -1.832 1.00 0.00 H new ATOM 0 HD2 TYR A 7 2.845 8.961 -0.551 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.861 4.253 0.497 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.553 8.259 1.783 1.00 0.00 H new ATOM 0 HH TYR A 7 2.366 6.531 3.182 1.00 0.00 H new ATOM 151 N TYR A 8 2.171 4.745 -4.202 1.00 0.00 N ATOM 152 CA TYR A 8 2.583 3.591 -4.969 1.00 0.00 C ATOM 153 C TYR A 8 1.509 2.493 -4.910 1.00 0.00 C ATOM 154 O TYR A 8 0.329 2.808 -4.770 1.00 0.00 O ATOM 155 CB TYR A 8 3.944 3.130 -4.484 1.00 0.00 C ATOM 156 CG TYR A 8 3.873 2.075 -3.444 1.00 0.00 C ATOM 157 CD1 TYR A 8 2.921 2.169 -2.473 1.00 0.00 C ATOM 158 CD2 TYR A 8 4.734 1.005 -3.444 1.00 0.00 C ATOM 159 CE1 TYR A 8 2.811 1.217 -1.486 1.00 0.00 C ATOM 160 CE2 TYR A 8 4.653 0.039 -2.470 1.00 0.00 C ATOM 161 CZ TYR A 8 3.689 0.146 -1.484 1.00 0.00 C ATOM 162 OH TYR A 8 3.609 -0.808 -0.496 1.00 0.00 O ATOM 0 H TYR A 8 1.946 4.537 -3.229 1.00 0.00 H new ATOM 0 HA TYR A 8 2.685 3.852 -6.022 1.00 0.00 H new ATOM 0 HB2 TYR A 8 4.516 2.755 -5.333 1.00 0.00 H new ATOM 0 HB3 TYR A 8 4.489 3.986 -4.086 1.00 0.00 H new ATOM 0 HD1 TYR A 8 2.240 3.007 -2.479 1.00 0.00 H new ATOM 0 HD2 TYR A 8 5.483 0.922 -4.218 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.051 1.304 -0.724 1.00 0.00 H new ATOM 0 HE2 TYR A 8 5.337 -0.797 -2.474 1.00 0.00 H new ATOM 0 HH TYR A 8 3.274 -0.398 0.329 1.00 0.00 H new ATOM 172 N ARG A 9 1.893 1.218 -5.055 1.00 0.00 N ATOM 173 CA ARG A 9 0.907 0.131 -5.058 1.00 0.00 C ATOM 174 C ARG A 9 1.203 -1.005 -4.075 1.00 0.00 C ATOM 175 O ARG A 9 0.275 -1.651 -3.592 1.00 0.00 O ATOM 176 CB ARG A 9 0.849 -0.458 -6.459 1.00 0.00 C ATOM 177 CG ARG A 9 2.199 -1.009 -6.904 1.00 0.00 C ATOM 178 CD ARG A 9 2.066 -2.395 -7.517 1.00 0.00 C ATOM 179 NE ARG A 9 1.380 -3.324 -6.622 1.00 0.00 N ATOM 180 CZ ARG A 9 1.325 -4.639 -6.820 1.00 0.00 C ATOM 181 NH1 ARG A 9 1.909 -5.182 -7.882 1.00 0.00 N ATOM 182 NH2 ARG A 9 0.682 -5.413 -5.956 1.00 0.00 N ATOM 0 H ARG A 9 2.861 0.918 -5.170 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.037 0.575 -4.742 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.106 -1.255 -6.487 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.521 0.309 -7.161 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.647 -0.331 -7.630 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.874 -1.052 -6.049 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.518 -2.325 -8.457 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.056 -2.784 -7.754 1.00 0.00 H new ATOM 0 HE ARG A 9 0.916 -2.943 -5.797 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.403 -4.591 -8.551 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.864 -6.190 -8.029 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.230 -5.000 -5.140 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.640 -6.421 -6.107 1.00 0.00 H new ATOM 196 N GLY A 10 2.479 -1.274 -3.805 1.00 0.00 N ATOM 197 CA GLY A 10 2.840 -2.368 -2.899 1.00 0.00 C ATOM 198 C GLY A 10 1.950 -2.460 -1.667 1.00 0.00 C ATOM 199 O GLY A 10 1.875 -3.506 -1.024 1.00 0.00 O ATOM 0 H GLY A 10 3.270 -0.760 -4.192 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.790 -3.311 -3.444 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.874 -2.238 -2.581 1.00 0.00 H new ATOM 203 N ILE A 11 1.287 -1.351 -1.349 1.00 0.00 N ATOM 204 CA ILE A 11 0.396 -1.231 -0.213 1.00 0.00 C ATOM 205 C ILE A 11 -0.173 -2.546 0.306 1.00 0.00 C ATOM 206 O ILE A 11 -0.497 -3.461 -0.454 1.00 0.00 O ATOM 207 CB ILE A 11 -0.768 -0.287 -0.582 1.00 0.00 C ATOM 208 CG1 ILE A 11 -0.854 0.833 0.423 1.00 0.00 C ATOM 209 CG2 ILE A 11 -2.094 -1.010 -0.718 1.00 0.00 C ATOM 210 CD1 ILE A 11 -2.074 1.698 0.240 1.00 0.00 C ATOM 0 H ILE A 11 1.361 -0.491 -1.893 1.00 0.00 H new ATOM 0 HA ILE A 11 1.005 -0.834 0.599 1.00 0.00 H new ATOM 0 HB ILE A 11 -0.554 0.129 -1.566 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.862 0.412 1.428 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.039 1.453 0.345 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.874 -0.294 -0.978 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.018 -1.765 -1.501 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.345 -1.491 0.227 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.078 2.486 0.994 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.056 2.146 -0.753 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.971 1.089 0.347 1.00 0.00 H new ATOM 222 N TYR A 12 -0.350 -2.574 1.617 1.00 0.00 N ATOM 223 CA TYR A 12 -0.948 -3.696 2.311 1.00 0.00 C ATOM 224 C TYR A 12 -2.474 -3.512 2.234 1.00 0.00 C ATOM 225 O TYR A 12 -3.245 -4.469 2.213 1.00 0.00 O ATOM 226 CB TYR A 12 -0.455 -3.691 3.766 1.00 0.00 C ATOM 227 CG TYR A 12 0.287 -4.938 4.212 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.913 -5.787 3.303 1.00 0.00 C ATOM 229 CD2 TYR A 12 0.345 -5.270 5.561 1.00 0.00 C ATOM 230 CE1 TYR A 12 1.572 -6.926 3.732 1.00 0.00 C ATOM 231 CE2 TYR A 12 0.997 -6.403 5.995 1.00 0.00 C ATOM 232 CZ TYR A 12 1.611 -7.229 5.078 1.00 0.00 C ATOM 233 OH TYR A 12 2.262 -8.362 5.506 1.00 0.00 O ATOM 0 H TYR A 12 -0.078 -1.808 2.233 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.673 -4.652 1.866 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.200 -2.831 3.906 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.314 -3.547 4.421 1.00 0.00 H new ATOM 0 HD1 TYR A 12 0.884 -5.554 2.249 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -0.132 -4.625 6.284 1.00 0.00 H new ATOM 0 HE1 TYR A 12 2.054 -7.575 3.016 1.00 0.00 H new ATOM 0 HE2 TYR A 12 1.027 -6.643 7.048 1.00 0.00 H new ATOM 0 HH TYR A 12 2.197 -8.428 6.482 1.00 0.00 H new ATOM 243 N TYR A 13 -2.861 -2.235 2.149 1.00 0.00 N ATOM 244 CA TYR A 13 -4.248 -1.777 2.030 1.00 0.00 C ATOM 245 C TYR A 13 -5.194 -2.336 3.112 1.00 0.00 C ATOM 246 O TYR A 13 -5.647 -1.586 3.977 1.00 0.00 O ATOM 247 CB TYR A 13 -4.831 -2.031 0.632 1.00 0.00 C ATOM 248 CG TYR A 13 -4.592 -3.409 0.080 1.00 0.00 C ATOM 249 CD1 TYR A 13 -3.383 -3.738 -0.501 1.00 0.00 C ATOM 250 CD2 TYR A 13 -5.579 -4.372 0.139 1.00 0.00 C ATOM 251 CE1 TYR A 13 -3.160 -5.002 -1.014 1.00 0.00 C ATOM 252 CE2 TYR A 13 -5.375 -5.637 -0.364 1.00 0.00 C ATOM 253 CZ TYR A 13 -4.160 -5.951 -0.940 1.00 0.00 C ATOM 254 OH TYR A 13 -3.946 -7.212 -1.447 1.00 0.00 O ATOM 0 H TYR A 13 -2.192 -1.465 2.162 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.188 -0.701 2.193 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.906 -1.852 0.666 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.408 -1.302 -0.059 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.600 -2.996 -0.555 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.530 -4.128 0.589 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.211 -5.245 -1.469 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.159 -6.378 -0.309 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.994 -7.436 -1.377 1.00 0.00 H new ATOM 264 N ARG A 14 -5.513 -3.636 3.058 1.00 0.00 N ATOM 265 CA ARG A 14 -6.429 -4.236 4.037 1.00 0.00 C ATOM 266 C ARG A 14 -5.686 -5.090 5.061 1.00 0.00 C ATOM 267 O ARG A 14 -5.418 -4.633 6.170 1.00 0.00 O ATOM 268 CB ARG A 14 -7.525 -5.064 3.339 1.00 0.00 C ATOM 269 CG ARG A 14 -7.045 -5.934 2.180 1.00 0.00 C ATOM 270 CD ARG A 14 -7.508 -7.380 2.331 1.00 0.00 C ATOM 271 NE ARG A 14 -6.394 -8.299 2.566 1.00 0.00 N ATOM 272 CZ ARG A 14 -5.731 -8.934 1.600 1.00 0.00 C ATOM 273 NH1 ARG A 14 -6.069 -8.768 0.327 1.00 0.00 N ATOM 274 NH2 ARG A 14 -4.729 -9.744 1.911 1.00 0.00 N ATOM 0 H ARG A 14 -5.156 -4.285 2.357 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.905 -3.415 4.572 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -8.001 -5.705 4.081 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -8.291 -4.383 2.968 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.420 -5.528 1.240 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.957 -5.904 2.129 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.213 -7.449 3.159 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.043 -7.684 1.431 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.107 -8.464 3.531 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.842 -8.150 0.081 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.555 -9.258 -0.405 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.467 -9.880 2.887 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.220 -10.231 1.174 1.00 0.00 H new ATOM 288 N ARG A 15 -5.351 -6.321 4.671 1.00 0.00 N ATOM 289 CA ARG A 15 -4.619 -7.264 5.523 1.00 0.00 C ATOM 290 C ARG A 15 -4.821 -6.981 7.025 1.00 0.00 C ATOM 291 O ARG A 15 -5.955 -6.912 7.497 1.00 0.00 O ATOM 292 CB ARG A 15 -3.138 -7.208 5.139 1.00 0.00 C ATOM 293 CG ARG A 15 -2.682 -5.812 4.736 1.00 0.00 C ATOM 294 CD ARG A 15 -2.772 -4.820 5.891 1.00 0.00 C ATOM 295 NE ARG A 15 -3.156 -3.484 5.443 1.00 0.00 N ATOM 296 CZ ARG A 15 -3.076 -2.394 6.203 1.00 0.00 C ATOM 297 NH1 ARG A 15 -2.642 -2.478 7.454 1.00 0.00 N ATOM 298 NH2 ARG A 15 -3.434 -1.215 5.710 1.00 0.00 N ATOM 0 H ARG A 15 -5.580 -6.695 3.750 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.011 -8.267 5.357 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.537 -7.552 5.980 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.956 -7.897 4.314 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.654 -5.857 4.377 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.294 -5.457 3.906 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.498 -5.179 6.620 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.809 -4.768 6.399 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.506 -3.380 4.491 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.367 -3.382 7.839 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.583 -1.639 8.031 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.770 -1.145 4.750 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.373 -0.379 6.292 1.00 0.00 H new ATOM 312 N TYR A 16 -3.720 -6.802 7.764 1.00 0.00 N ATOM 313 CA TYR A 16 -3.784 -6.512 9.189 1.00 0.00 C ATOM 314 C TYR A 16 -4.232 -7.739 9.978 1.00 0.00 C ATOM 315 O TYR A 16 -3.443 -8.347 10.701 1.00 0.00 O ATOM 316 CB TYR A 16 -4.737 -5.337 9.449 1.00 0.00 C ATOM 317 CG TYR A 16 -4.063 -4.118 10.042 1.00 0.00 C ATOM 318 CD1 TYR A 16 -3.060 -4.246 10.995 1.00 0.00 C ATOM 319 CD2 TYR A 16 -4.433 -2.838 9.649 1.00 0.00 C ATOM 320 CE1 TYR A 16 -2.445 -3.134 11.539 1.00 0.00 C ATOM 321 CE2 TYR A 16 -3.823 -1.720 10.187 1.00 0.00 C ATOM 322 CZ TYR A 16 -2.831 -1.874 11.131 1.00 0.00 C ATOM 323 OH TYR A 16 -2.221 -0.764 11.671 1.00 0.00 O ATOM 0 H TYR A 16 -2.772 -6.855 7.390 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.784 -6.239 9.525 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -5.214 -5.055 8.511 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.528 -5.666 10.123 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.756 -5.231 11.316 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.211 -2.714 8.910 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.667 -3.251 12.279 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -4.122 -0.732 9.869 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.607 0.046 11.277 1.00 0.00 H new