USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 176 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+ 154:sc= -1.8 (180deg=-3.01!) USER MOD Single : A 1 LYS NZ :NH3+ 146:sc= -0.361 (180deg=-1.56!) USER MOD Single : A 3 TYR OH : rot 180:sc= -0.199 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 97:sc= 0.33 USER MOD Single : A 13 TYR OH : rot 180:sc= -2.84! USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -1.686 -5.662 10.719 1.00 0.00 N ATOM 2 CA LYS A 1 -2.208 -6.018 9.373 1.00 0.00 C ATOM 3 C LYS A 1 -1.964 -4.890 8.372 1.00 0.00 C ATOM 4 O LYS A 1 -2.223 -3.723 8.662 1.00 0.00 O ATOM 5 CB LYS A 1 -3.708 -6.324 9.492 1.00 0.00 C ATOM 6 CG LYS A 1 -4.591 -5.093 9.641 1.00 0.00 C ATOM 7 CD LYS A 1 -4.451 -4.460 11.018 1.00 0.00 C ATOM 8 CE LYS A 1 -3.988 -3.015 10.927 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.746 -2.252 9.898 1.00 0.00 N ATOM 0 H1 LYS A 1 -2.215 -6.185 11.446 1.00 0.00 H new ATOM 0 H2 LYS A 1 -0.678 -5.911 10.777 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.800 -4.640 10.876 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.681 -6.898 9.003 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.025 -6.878 8.608 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -3.866 -6.976 10.351 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.328 -4.362 8.877 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.632 -5.370 9.472 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.408 -4.504 11.538 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.739 -5.034 11.612 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -4.108 -2.534 11.897 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.925 -2.989 10.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.859 -1.266 10.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.226 -2.272 8.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.683 -2.683 9.766 1.00 0.00 H new ATOM 25 N TRP A 2 -1.460 -5.249 7.197 1.00 0.00 N ATOM 26 CA TRP A 2 -1.177 -4.297 6.158 1.00 0.00 C ATOM 27 C TRP A 2 -2.449 -3.973 5.369 1.00 0.00 C ATOM 28 O TRP A 2 -3.555 -4.055 5.904 1.00 0.00 O ATOM 29 CB TRP A 2 -0.110 -4.909 5.259 1.00 0.00 C ATOM 30 CG TRP A 2 -0.661 -5.907 4.299 1.00 0.00 C ATOM 31 CD1 TRP A 2 -1.304 -7.075 4.577 1.00 0.00 C ATOM 32 CD2 TRP A 2 -0.616 -5.795 2.896 1.00 0.00 C ATOM 33 NE1 TRP A 2 -1.663 -7.694 3.403 1.00 0.00 N ATOM 34 CE2 TRP A 2 -1.243 -6.919 2.352 1.00 0.00 C ATOM 35 CE3 TRP A 2 -0.096 -4.834 2.064 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -1.363 -7.106 0.976 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -0.204 -5.003 0.696 1.00 0.00 C ATOM 38 CH2 TRP A 2 -0.836 -6.135 0.162 1.00 0.00 C ATOM 0 H TRP A 2 -1.240 -6.213 6.949 1.00 0.00 H new ATOM 0 HA TRP A 2 -0.817 -3.358 6.579 1.00 0.00 H new ATOM 0 HB2 TRP A 2 0.388 -4.115 4.703 1.00 0.00 H new ATOM 0 HB3 TRP A 2 0.648 -5.389 5.878 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -1.502 -7.457 5.568 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -2.159 -8.582 3.326 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.390 -3.960 2.472 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -1.850 -7.979 0.567 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 0.203 -4.255 0.032 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -0.909 -6.245 -0.910 1.00 0.00 H new ATOM 49 N TYR A 3 -2.292 -3.619 4.097 1.00 0.00 N ATOM 50 CA TYR A 3 -3.434 -3.301 3.247 1.00 0.00 C ATOM 51 C TYR A 3 -3.114 -3.561 1.776 1.00 0.00 C ATOM 52 O TYR A 3 -3.251 -4.690 1.300 1.00 0.00 O ATOM 53 CB TYR A 3 -3.893 -1.850 3.466 1.00 0.00 C ATOM 54 CG TYR A 3 -2.852 -0.958 4.113 1.00 0.00 C ATOM 55 CD1 TYR A 3 -1.540 -0.935 3.656 1.00 0.00 C ATOM 56 CD2 TYR A 3 -3.187 -0.139 5.184 1.00 0.00 C ATOM 57 CE1 TYR A 3 -0.592 -0.121 4.248 1.00 0.00 C ATOM 58 CE2 TYR A 3 -2.246 0.677 5.781 1.00 0.00 C ATOM 59 CZ TYR A 3 -0.950 0.682 5.310 1.00 0.00 C ATOM 60 OH TYR A 3 -0.010 1.493 5.904 1.00 0.00 O ATOM 0 H TYR A 3 -1.387 -3.545 3.633 1.00 0.00 H new ATOM 0 HA TYR A 3 -4.256 -3.959 3.529 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.175 -1.421 2.504 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.788 -1.854 4.088 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -1.256 -1.563 2.825 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.201 -0.140 5.556 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.424 -0.114 3.880 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -2.524 1.308 6.612 1.00 0.00 H new ATOM 0 HH TYR A 3 -0.426 1.994 6.636 1.00 0.00 H new ATOM 70 N PHE A 4 -2.702 -2.520 1.061 1.00 0.00 N ATOM 71 CA PHE A 4 -2.376 -2.626 -0.362 1.00 0.00 C ATOM 72 C PHE A 4 -2.324 -1.226 -0.990 1.00 0.00 C ATOM 73 O PHE A 4 -1.385 -0.469 -0.746 1.00 0.00 O ATOM 74 CB PHE A 4 -3.407 -3.511 -1.085 1.00 0.00 C ATOM 75 CG PHE A 4 -4.833 -3.263 -0.657 1.00 0.00 C ATOM 76 CD1 PHE A 4 -5.188 -2.089 -0.007 1.00 0.00 C ATOM 77 CD2 PHE A 4 -5.819 -4.200 -0.917 1.00 0.00 C ATOM 78 CE1 PHE A 4 -6.487 -1.855 0.375 1.00 0.00 C ATOM 79 CE2 PHE A 4 -7.128 -3.970 -0.536 1.00 0.00 C ATOM 80 CZ PHE A 4 -7.463 -2.796 0.112 1.00 0.00 C ATOM 0 H PHE A 4 -2.584 -1.583 1.446 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.397 -3.093 -0.469 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.326 -3.343 -2.159 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.161 -4.558 -0.907 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.431 -1.348 0.202 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.563 -5.119 -1.422 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.745 -0.936 0.880 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -7.889 -4.708 -0.745 1.00 0.00 H new ATOM 0 HZ PHE A 4 -8.485 -2.615 0.412 1.00 0.00 H new ATOM 90 N ARG A 5 -3.343 -0.876 -1.782 1.00 0.00 N ATOM 91 CA ARG A 5 -3.408 0.433 -2.410 1.00 0.00 C ATOM 92 C ARG A 5 -3.427 1.532 -1.356 1.00 0.00 C ATOM 93 O ARG A 5 -2.394 2.120 -1.050 1.00 0.00 O ATOM 94 CB ARG A 5 -4.653 0.545 -3.300 1.00 0.00 C ATOM 95 CG ARG A 5 -4.996 -0.729 -4.061 1.00 0.00 C ATOM 96 CD ARG A 5 -3.799 -1.270 -4.831 1.00 0.00 C ATOM 97 NE ARG A 5 -3.910 -1.014 -6.266 1.00 0.00 N ATOM 98 CZ ARG A 5 -4.844 -1.552 -7.047 1.00 0.00 C ATOM 99 NH1 ARG A 5 -5.751 -2.376 -6.537 1.00 0.00 N ATOM 100 NH2 ARG A 5 -4.871 -1.266 -8.341 1.00 0.00 N ATOM 0 H ARG A 5 -4.131 -1.486 -1.999 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.520 0.554 -3.030 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.505 0.824 -2.680 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.502 1.353 -4.016 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.350 -1.486 -3.361 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.813 -0.529 -4.754 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.886 -0.812 -4.451 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.713 -2.343 -4.660 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.231 -0.385 -6.695 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -5.735 -2.600 -5.542 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -6.464 -2.785 -7.140 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.176 -0.634 -8.738 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.587 -1.678 -8.940 1.00 0.00 H new ATOM 114 N VAL A 6 -4.615 1.789 -0.809 1.00 0.00 N ATOM 115 CA VAL A 6 -4.817 2.809 0.219 1.00 0.00 C ATOM 116 C VAL A 6 -4.049 4.082 -0.092 1.00 0.00 C ATOM 117 O VAL A 6 -4.638 5.085 -0.486 1.00 0.00 O ATOM 118 CB VAL A 6 -4.417 2.283 1.613 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.569 3.368 2.671 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.245 1.059 1.975 1.00 0.00 C ATOM 0 H VAL A 6 -5.468 1.293 -1.068 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.881 3.045 0.224 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.367 1.994 1.579 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.280 2.970 3.644 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.928 4.213 2.420 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.607 3.698 2.707 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.951 0.700 2.961 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.302 1.325 1.986 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.076 0.274 1.238 1.00 0.00 H new ATOM 130 N TYR A 7 -2.739 4.001 0.068 1.00 0.00 N ATOM 131 CA TYR A 7 -1.803 5.100 -0.201 1.00 0.00 C ATOM 132 C TYR A 7 -2.414 6.485 -0.085 1.00 0.00 C ATOM 133 O TYR A 7 -1.939 7.331 0.675 1.00 0.00 O ATOM 134 CB TYR A 7 -1.209 4.921 -1.604 1.00 0.00 C ATOM 135 CG TYR A 7 -1.540 6.019 -2.615 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.785 6.057 -3.244 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.602 6.992 -2.967 1.00 0.00 C ATOM 138 CE1 TYR A 7 -3.083 7.025 -4.184 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.902 7.965 -3.902 1.00 0.00 C ATOM 140 CZ TYR A 7 -2.139 7.974 -4.510 1.00 0.00 C ATOM 141 OH TYR A 7 -2.433 8.938 -5.447 1.00 0.00 O ATOM 0 H TYR A 7 -2.277 3.153 0.396 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.035 5.044 0.570 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.125 4.853 -1.512 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.555 3.968 -2.005 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.529 5.316 -2.992 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.373 6.984 -2.502 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.052 7.038 -4.661 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.169 8.716 -4.156 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.661 9.530 -5.560 1.00 0.00 H new ATOM 151 N TYR A 8 -3.422 6.716 -0.898 1.00 0.00 N ATOM 152 CA TYR A 8 -4.081 7.998 -0.980 1.00 0.00 C ATOM 153 C TYR A 8 -3.004 9.066 -1.040 1.00 0.00 C ATOM 154 O TYR A 8 -1.965 8.829 -1.647 1.00 0.00 O ATOM 155 CB TYR A 8 -5.034 8.160 0.193 1.00 0.00 C ATOM 156 CG TYR A 8 -4.396 8.002 1.558 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.304 6.751 2.158 1.00 0.00 C ATOM 158 CD2 TYR A 8 -3.891 9.098 2.252 1.00 0.00 C ATOM 159 CE1 TYR A 8 -3.727 6.596 3.403 1.00 0.00 C ATOM 160 CE2 TYR A 8 -3.315 8.949 3.499 1.00 0.00 C ATOM 161 CZ TYR A 8 -3.234 7.698 4.069 1.00 0.00 C ATOM 162 OH TYR A 8 -2.661 7.546 5.312 1.00 0.00 O ATOM 0 H TYR A 8 -3.809 6.012 -1.526 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.694 8.086 -1.877 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.495 9.146 0.135 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.835 7.428 0.095 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.691 5.885 1.641 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.950 10.081 1.808 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.662 5.616 3.853 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.930 9.810 4.025 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.363 8.419 5.644 1.00 0.00 H new ATOM 172 N ARG A 9 -3.187 10.207 -0.414 1.00 0.00 N ATOM 173 CA ARG A 9 -2.124 11.195 -0.448 1.00 0.00 C ATOM 174 C ARG A 9 -1.039 10.765 0.524 1.00 0.00 C ATOM 175 O ARG A 9 -0.723 11.465 1.487 1.00 0.00 O ATOM 176 CB ARG A 9 -2.648 12.593 -0.107 1.00 0.00 C ATOM 177 CG ARG A 9 -3.179 12.713 1.313 1.00 0.00 C ATOM 178 CD ARG A 9 -2.603 13.928 2.025 1.00 0.00 C ATOM 179 NE ARG A 9 -1.393 13.601 2.777 1.00 0.00 N ATOM 180 CZ ARG A 9 -1.381 12.836 3.865 1.00 0.00 C ATOM 181 NH1 ARG A 9 -2.508 12.315 4.333 1.00 0.00 N ATOM 182 NH2 ARG A 9 -0.236 12.590 4.490 1.00 0.00 N ATOM 0 H ARG A 9 -4.024 10.471 0.106 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.714 11.253 -1.456 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.846 13.317 -0.249 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.442 12.855 -0.806 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.266 12.785 1.291 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.931 11.811 1.872 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.376 14.703 1.293 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.351 14.339 2.703 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.506 13.982 2.448 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.391 12.500 3.858 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.491 11.729 5.168 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.634 12.988 4.136 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.226 12.003 5.324 1.00 0.00 H new ATOM 196 N GLY A 10 -0.493 9.582 0.261 1.00 0.00 N ATOM 197 CA GLY A 10 0.532 9.020 1.102 1.00 0.00 C ATOM 198 C GLY A 10 1.753 8.608 0.319 1.00 0.00 C ATOM 199 O GLY A 10 2.611 9.439 0.020 1.00 0.00 O ATOM 0 H GLY A 10 -0.752 8.999 -0.535 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.818 9.750 1.859 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.132 8.154 1.629 1.00 0.00 H new ATOM 203 N ILE A 11 1.825 7.325 -0.028 1.00 0.00 N ATOM 204 CA ILE A 11 2.953 6.804 -0.795 1.00 0.00 C ATOM 205 C ILE A 11 2.933 5.276 -0.906 1.00 0.00 C ATOM 206 O ILE A 11 3.811 4.597 -0.390 1.00 0.00 O ATOM 207 CB ILE A 11 4.325 7.291 -0.234 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.297 7.449 -1.392 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.925 6.364 0.820 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.188 6.305 -2.364 1.00 0.00 C ATOM 0 H ILE A 11 1.118 6.629 0.209 1.00 0.00 H new ATOM 0 HA ILE A 11 2.837 7.210 -1.800 1.00 0.00 H new ATOM 0 HB ILE A 11 4.146 8.242 0.268 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.098 8.388 -1.909 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.316 7.506 -1.008 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.877 6.770 1.161 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.241 6.283 1.665 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.085 5.377 0.387 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.897 6.451 -3.179 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.412 5.369 -1.851 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.176 6.265 -2.767 1.00 0.00 H new ATOM 222 N TYR A 12 1.932 4.751 -1.613 1.00 0.00 N ATOM 223 CA TYR A 12 1.780 3.300 -1.826 1.00 0.00 C ATOM 224 C TYR A 12 2.785 2.495 -1.009 1.00 0.00 C ATOM 225 O TYR A 12 3.959 2.389 -1.367 1.00 0.00 O ATOM 226 CB TYR A 12 1.906 2.972 -3.311 1.00 0.00 C ATOM 227 CG TYR A 12 0.658 3.321 -4.078 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.559 2.748 -3.741 1.00 0.00 C ATOM 229 CD2 TYR A 12 0.688 4.241 -5.118 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.714 3.075 -4.419 1.00 0.00 C ATOM 231 CE2 TYR A 12 -0.465 4.573 -5.804 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.663 3.988 -5.451 1.00 0.00 C ATOM 233 OH TYR A 12 -2.815 4.320 -6.130 1.00 0.00 O ATOM 0 H TYR A 12 1.203 5.311 -2.055 1.00 0.00 H new ATOM 0 HA TYR A 12 0.786 3.016 -1.481 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.752 3.515 -3.731 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.119 1.910 -3.430 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.603 2.033 -2.933 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.624 4.703 -5.394 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.653 2.619 -4.143 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.428 5.287 -6.613 1.00 0.00 H new ATOM 0 HH TYR A 12 -3.182 5.151 -5.764 1.00 0.00 H new ATOM 243 N TYR A 13 2.318 1.971 0.115 1.00 0.00 N ATOM 244 CA TYR A 13 3.167 1.218 1.030 1.00 0.00 C ATOM 245 C TYR A 13 3.134 -0.281 0.741 1.00 0.00 C ATOM 246 O TYR A 13 2.729 -0.707 -0.341 1.00 0.00 O ATOM 247 CB TYR A 13 2.728 1.499 2.468 1.00 0.00 C ATOM 248 CG TYR A 13 2.111 2.867 2.610 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.673 3.950 1.954 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.959 3.071 3.352 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.118 5.193 2.030 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.391 4.325 3.441 1.00 0.00 C ATOM 253 CZ TYR A 13 0.974 5.386 2.777 1.00 0.00 C ATOM 254 OH TYR A 13 0.411 6.637 2.864 1.00 0.00 O ATOM 0 H TYR A 13 1.348 2.054 0.418 1.00 0.00 H new ATOM 0 HA TYR A 13 4.197 1.543 0.888 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.009 0.742 2.783 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.588 1.418 3.133 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.570 3.807 1.370 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.501 2.239 3.866 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.572 6.023 1.508 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.504 4.476 4.026 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.390 6.597 3.428 1.00 0.00 H new ATOM 264 N ARG A 14 3.564 -1.074 1.719 1.00 0.00 N ATOM 265 CA ARG A 14 3.587 -2.525 1.584 1.00 0.00 C ATOM 266 C ARG A 14 3.134 -3.189 2.885 1.00 0.00 C ATOM 267 O ARG A 14 2.411 -2.584 3.677 1.00 0.00 O ATOM 268 CB ARG A 14 4.995 -2.997 1.206 1.00 0.00 C ATOM 269 CG ARG A 14 5.648 -2.163 0.115 1.00 0.00 C ATOM 270 CD ARG A 14 7.133 -2.465 -0.008 1.00 0.00 C ATOM 271 NE ARG A 14 7.951 -1.269 0.169 1.00 0.00 N ATOM 272 CZ ARG A 14 8.122 -0.341 -0.770 1.00 0.00 C ATOM 273 NH1 ARG A 14 7.541 -0.474 -1.957 1.00 0.00 N ATOM 274 NH2 ARG A 14 8.877 0.718 -0.523 1.00 0.00 N ATOM 0 H ARG A 14 3.903 -0.732 2.618 1.00 0.00 H new ATOM 0 HA ARG A 14 2.897 -2.813 0.791 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.626 -2.975 2.094 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.944 -4.035 0.876 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.156 -2.360 -0.838 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.508 -1.104 0.333 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.414 -3.210 0.736 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.335 -2.900 -0.987 1.00 0.00 H new ATOM 0 HE ARG A 14 8.419 -1.136 1.065 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.961 -1.290 -2.152 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.675 0.240 -2.673 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.327 0.822 0.386 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.009 1.429 -1.242 1.00 0.00 H new ATOM 288 N ARG A 15 3.560 -4.433 3.106 1.00 0.00 N ATOM 289 CA ARG A 15 3.193 -5.167 4.314 1.00 0.00 C ATOM 290 C ARG A 15 3.424 -4.326 5.570 1.00 0.00 C ATOM 291 O ARG A 15 2.767 -4.528 6.591 1.00 0.00 O ATOM 292 CB ARG A 15 3.992 -6.469 4.405 1.00 0.00 C ATOM 293 CG ARG A 15 3.701 -7.279 5.660 1.00 0.00 C ATOM 294 CD ARG A 15 3.162 -8.662 5.328 1.00 0.00 C ATOM 295 NE ARG A 15 1.750 -8.798 5.674 1.00 0.00 N ATOM 296 CZ ARG A 15 1.294 -8.849 6.923 1.00 0.00 C ATOM 297 NH1 ARG A 15 2.135 -8.766 7.948 1.00 0.00 N ATOM 298 NH2 ARG A 15 -0.005 -8.980 7.150 1.00 0.00 N ATOM 0 H ARG A 15 4.159 -4.952 2.464 1.00 0.00 H new ATOM 0 HA ARG A 15 2.130 -5.399 4.252 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.774 -7.081 3.530 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.056 -6.235 4.373 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.613 -7.376 6.249 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.978 -6.746 6.277 1.00 0.00 H new ATOM 0 HD2 ARG A 15 3.295 -8.857 4.264 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.740 -9.414 5.864 1.00 0.00 H new ATOM 0 HE ARG A 15 1.073 -8.857 4.913 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.136 -8.663 7.780 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.780 -8.806 8.903 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.656 -9.042 6.367 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.354 -9.019 8.108 1.00 0.00 H new ATOM 312 N TYR A 16 4.361 -3.387 5.489 1.00 0.00 N ATOM 313 CA TYR A 16 4.674 -2.524 6.623 1.00 0.00 C ATOM 314 C TYR A 16 4.734 -1.058 6.198 1.00 0.00 C ATOM 315 O TYR A 16 4.139 -0.191 6.842 1.00 0.00 O ATOM 316 CB TYR A 16 6.003 -2.942 7.261 1.00 0.00 C ATOM 317 CG TYR A 16 7.218 -2.603 6.426 1.00 0.00 C ATOM 318 CD1 TYR A 16 7.535 -3.340 5.291 1.00 0.00 C ATOM 319 CD2 TYR A 16 8.047 -1.542 6.771 1.00 0.00 C ATOM 320 CE1 TYR A 16 8.644 -3.031 4.525 1.00 0.00 C ATOM 321 CE2 TYR A 16 9.157 -1.227 6.010 1.00 0.00 C ATOM 322 CZ TYR A 16 9.451 -1.974 4.890 1.00 0.00 C ATOM 323 OH TYR A 16 10.555 -1.663 4.131 1.00 0.00 O ATOM 0 H TYR A 16 4.916 -3.204 4.653 1.00 0.00 H new ATOM 0 HA TYR A 16 3.877 -2.634 7.359 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.096 -2.458 8.233 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.986 -4.017 7.440 1.00 0.00 H new ATOM 0 HD1 TYR A 16 6.904 -4.168 5.002 1.00 0.00 H new ATOM 0 HD2 TYR A 16 7.820 -0.954 7.648 1.00 0.00 H new ATOM 0 HE1 TYR A 16 8.877 -3.614 3.646 1.00 0.00 H new ATOM 0 HE2 TYR A 16 9.791 -0.399 6.292 1.00 0.00 H new ATOM 0 HH TYR A 16 11.015 -0.892 4.524 1.00 0.00 H new ATOM 333 N ARG A 17 5.455 -0.786 5.116 1.00 0.00 N ATOM 334 CA ARG A 17 5.593 0.574 4.610 1.00 0.00 C ATOM 335 C ARG A 17 5.929 0.572 3.122 1.00 0.00 C ATOM 336 O ARG A 17 6.327 -0.497 2.608 1.00 0.00 O ATOM 337 CB ARG A 17 6.678 1.322 5.388 1.00 0.00 C ATOM 338 CG ARG A 17 6.233 1.780 6.767 1.00 0.00 C ATOM 339 CD ARG A 17 4.991 2.653 6.693 1.00 0.00 C ATOM 340 NE ARG A 17 5.130 3.870 7.488 1.00 0.00 N ATOM 341 CZ ARG A 17 4.102 4.612 7.897 1.00 0.00 C ATOM 342 NH1 ARG A 17 2.860 4.265 7.585 1.00 0.00 N ATOM 343 NH2 ARG A 17 4.318 5.703 8.619 1.00 0.00 N ATOM 344 OXT ARG A 17 5.790 1.634 2.483 1.00 0.00 O ATOM 0 H ARG A 17 5.953 -1.490 4.572 1.00 0.00 H new ATOM 0 HA ARG A 17 4.639 1.083 4.747 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.549 0.675 5.493 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.994 2.191 4.810 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.030 0.910 7.392 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.040 2.335 7.245 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.796 2.919 5.654 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.128 2.087 7.044 1.00 0.00 H new ATOM 0 HE ARG A 17 6.070 4.170 7.746 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.689 3.427 7.030 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.076 4.836 7.901 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.271 5.974 8.861 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.531 6.271 8.932 1.00 0.00 H new TER 358 ARG A 17