USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=7 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+ 153:sc= 0.00219 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 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 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 114:sc= -3.04! USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.845 -7.452 4.359 1.00 0.00 N ATOM 2 CA LYS A 1 -11.051 -6.986 3.191 1.00 0.00 C ATOM 3 C LYS A 1 -9.730 -6.367 3.636 1.00 0.00 C ATOM 4 O LYS A 1 -9.675 -5.642 4.628 1.00 0.00 O ATOM 5 CB LYS A 1 -11.881 -5.962 2.415 1.00 0.00 C ATOM 6 CG LYS A 1 -11.186 -5.431 1.171 1.00 0.00 C ATOM 7 CD LYS A 1 -12.131 -4.598 0.319 1.00 0.00 C ATOM 8 CE LYS A 1 -11.872 -4.799 -1.166 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.098 -5.234 -1.890 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.857 -7.436 4.119 1.00 0.00 H new ATOM 0 H2 LYS A 1 -11.563 -8.422 4.606 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.671 -6.824 5.170 1.00 0.00 H new ATOM 0 HA LYS A 1 -10.816 -7.838 2.554 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -12.827 -6.419 2.125 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -12.119 -5.126 3.073 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.328 -4.826 1.463 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.803 -6.265 0.583 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -13.162 -4.868 0.549 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -12.014 -3.544 0.570 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -11.505 -3.869 -1.600 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -11.088 -5.544 -1.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -12.879 -5.360 -2.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.434 -6.135 -1.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -13.839 -4.512 -1.784 1.00 0.00 H new ATOM 25 N TRP A 2 -8.666 -6.661 2.894 1.00 0.00 N ATOM 26 CA TRP A 2 -7.347 -6.142 3.200 1.00 0.00 C ATOM 27 C TRP A 2 -7.315 -4.612 3.093 1.00 0.00 C ATOM 28 O TRP A 2 -8.271 -3.939 3.479 1.00 0.00 O ATOM 29 CB TRP A 2 -6.355 -6.771 2.233 1.00 0.00 C ATOM 30 CG TRP A 2 -6.556 -6.317 0.831 1.00 0.00 C ATOM 31 CD1 TRP A 2 -7.675 -5.751 0.299 1.00 0.00 C ATOM 32 CD2 TRP A 2 -5.604 -6.387 -0.215 1.00 0.00 C ATOM 33 NE1 TRP A 2 -7.464 -5.459 -1.021 1.00 0.00 N ATOM 34 CE2 TRP A 2 -6.195 -5.846 -1.365 1.00 0.00 C ATOM 35 CE3 TRP A 2 -4.304 -6.858 -0.279 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -5.518 -5.764 -2.579 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -3.625 -6.780 -1.479 1.00 0.00 C ATOM 38 CH2 TRP A 2 -4.234 -6.235 -2.618 1.00 0.00 C ATOM 0 H TRP A 2 -8.698 -7.262 2.070 1.00 0.00 H new ATOM 0 HA TRP A 2 -7.082 -6.395 4.226 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.341 -6.526 2.548 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -6.449 -7.856 2.277 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -8.591 -5.561 0.838 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -8.141 -5.024 -1.647 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -3.829 -7.279 0.595 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -5.988 -5.345 -3.456 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -2.610 -7.144 -1.541 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -3.679 -6.186 -3.543 1.00 0.00 H new ATOM 49 N TYR A 3 -6.212 -4.065 2.570 1.00 0.00 N ATOM 50 CA TYR A 3 -6.068 -2.622 2.425 1.00 0.00 C ATOM 51 C TYR A 3 -5.364 -2.262 1.120 1.00 0.00 C ATOM 52 O TYR A 3 -4.697 -1.235 1.041 1.00 0.00 O ATOM 53 CB TYR A 3 -5.278 -2.060 3.607 1.00 0.00 C ATOM 54 CG TYR A 3 -4.016 -2.841 3.900 1.00 0.00 C ATOM 55 CD1 TYR A 3 -3.084 -3.093 2.898 1.00 0.00 C ATOM 56 CD2 TYR A 3 -3.760 -3.335 5.172 1.00 0.00 C ATOM 57 CE1 TYR A 3 -1.934 -3.814 3.158 1.00 0.00 C ATOM 58 CE2 TYR A 3 -2.613 -4.058 5.439 1.00 0.00 C ATOM 59 CZ TYR A 3 -1.705 -4.295 4.430 1.00 0.00 C ATOM 60 OH TYR A 3 -0.562 -5.015 4.693 1.00 0.00 O ATOM 0 H TYR A 3 -5.410 -4.603 2.242 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.066 -2.183 2.405 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.017 -1.022 3.401 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -5.912 -2.059 4.493 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -3.262 -2.719 1.901 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.469 -3.151 5.966 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -1.219 -4.000 2.370 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -2.429 -4.436 6.434 1.00 0.00 H new ATOM 0 HH TYR A 3 -0.552 -5.280 5.636 1.00 0.00 H new ATOM 70 N PHE A 4 -5.516 -3.121 0.110 1.00 0.00 N ATOM 71 CA PHE A 4 -4.912 -2.935 -1.219 1.00 0.00 C ATOM 72 C PHE A 4 -3.887 -1.776 -1.277 1.00 0.00 C ATOM 73 O PHE A 4 -2.942 -1.737 -0.489 1.00 0.00 O ATOM 74 CB PHE A 4 -6.027 -2.755 -2.268 1.00 0.00 C ATOM 75 CG PHE A 4 -6.886 -1.520 -2.104 1.00 0.00 C ATOM 76 CD1 PHE A 4 -6.557 -0.514 -1.203 1.00 0.00 C ATOM 77 CD2 PHE A 4 -8.021 -1.359 -2.883 1.00 0.00 C ATOM 78 CE1 PHE A 4 -7.338 0.616 -1.085 1.00 0.00 C ATOM 79 CE2 PHE A 4 -8.810 -0.232 -2.766 1.00 0.00 C ATOM 80 CZ PHE A 4 -8.467 0.758 -1.866 1.00 0.00 C ATOM 0 H PHE A 4 -6.067 -3.976 0.189 1.00 0.00 H new ATOM 0 HA PHE A 4 -4.338 -3.834 -1.444 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.570 -2.729 -3.257 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -6.674 -3.632 -2.239 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.677 -0.619 -0.586 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -8.292 -2.127 -3.592 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -7.067 1.390 -0.382 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -9.694 -0.125 -3.377 1.00 0.00 H new ATOM 0 HZ PHE A 4 -9.081 1.642 -1.774 1.00 0.00 H new ATOM 90 N ARG A 5 -4.074 -0.855 -2.226 1.00 0.00 N ATOM 91 CA ARG A 5 -3.176 0.287 -2.405 1.00 0.00 C ATOM 92 C ARG A 5 -3.241 1.268 -1.243 1.00 0.00 C ATOM 93 O ARG A 5 -2.251 1.506 -0.550 1.00 0.00 O ATOM 94 CB ARG A 5 -3.531 1.048 -3.691 1.00 0.00 C ATOM 95 CG ARG A 5 -4.230 0.205 -4.750 1.00 0.00 C ATOM 96 CD ARG A 5 -4.199 0.878 -6.112 1.00 0.00 C ATOM 97 NE ARG A 5 -5.522 1.341 -6.527 1.00 0.00 N ATOM 98 CZ ARG A 5 -6.061 2.496 -6.139 1.00 0.00 C ATOM 99 NH1 ARG A 5 -5.393 3.313 -5.334 1.00 0.00 N ATOM 100 NH2 ARG A 5 -7.272 2.835 -6.560 1.00 0.00 N ATOM 0 H ARG A 5 -4.849 -0.880 -2.889 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.167 -0.122 -2.460 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.172 1.891 -3.434 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.617 1.461 -4.118 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.749 -0.771 -4.815 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.264 0.031 -4.453 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.512 1.724 -6.082 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.811 0.179 -6.853 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.065 0.744 -7.151 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.461 3.058 -5.008 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.812 4.196 -5.041 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.789 2.212 -7.180 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.686 3.719 -6.264 1.00 0.00 H new ATOM 114 N VAL A 6 -4.409 1.866 -1.081 1.00 0.00 N ATOM 115 CA VAL A 6 -4.643 2.870 -0.058 1.00 0.00 C ATOM 116 C VAL A 6 -3.902 4.138 -0.417 1.00 0.00 C ATOM 117 O VAL A 6 -4.441 4.976 -1.131 1.00 0.00 O ATOM 118 CB VAL A 6 -4.244 2.374 1.348 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.251 3.511 2.361 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.174 1.264 1.800 1.00 0.00 C ATOM 0 H VAL A 6 -5.226 1.667 -1.659 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.713 3.075 -0.022 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.228 1.984 1.287 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.966 3.127 3.341 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.542 4.279 2.051 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.251 3.942 2.417 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.880 0.925 2.793 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.197 1.638 1.833 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.114 0.431 1.099 1.00 0.00 H new ATOM 130 N TYR A 7 -2.660 4.250 0.027 1.00 0.00 N ATOM 131 CA TYR A 7 -1.831 5.406 -0.300 1.00 0.00 C ATOM 132 C TYR A 7 -2.547 6.738 -0.045 1.00 0.00 C ATOM 133 O TYR A 7 -2.109 7.565 0.749 1.00 0.00 O ATOM 134 CB TYR A 7 -1.475 5.282 -1.776 1.00 0.00 C ATOM 135 CG TYR A 7 -1.643 6.539 -2.580 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.876 6.853 -3.143 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.574 7.395 -2.791 1.00 0.00 C ATOM 138 CE1 TYR A 7 -3.034 7.999 -3.897 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.722 8.538 -3.546 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.953 8.837 -4.101 1.00 0.00 C ATOM 141 OH TYR A 7 -2.104 9.976 -4.856 1.00 0.00 O ATOM 0 H TYR A 7 -2.201 3.555 0.616 1.00 0.00 H new ATOM 0 HA TYR A 7 -0.947 5.411 0.338 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.439 4.953 -1.857 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.093 4.501 -2.218 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.718 6.194 -2.989 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.388 7.163 -2.358 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.996 8.239 -4.325 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.119 9.197 -3.704 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.250 10.454 -4.901 1.00 0.00 H new ATOM 151 N TYR A 8 -3.627 6.898 -0.784 1.00 0.00 N ATOM 152 CA TYR A 8 -4.497 8.070 -0.790 1.00 0.00 C ATOM 153 C TYR A 8 -3.757 9.350 -1.143 1.00 0.00 C ATOM 154 O TYR A 8 -4.012 9.970 -2.174 1.00 0.00 O ATOM 155 CB TYR A 8 -5.266 8.206 0.520 1.00 0.00 C ATOM 156 CG TYR A 8 -4.494 7.878 1.789 1.00 0.00 C ATOM 157 CD1 TYR A 8 -3.679 8.821 2.417 1.00 0.00 C ATOM 158 CD2 TYR A 8 -4.598 6.621 2.372 1.00 0.00 C ATOM 159 CE1 TYR A 8 -2.994 8.514 3.576 1.00 0.00 C ATOM 160 CE2 TYR A 8 -3.917 6.310 3.536 1.00 0.00 C ATOM 161 CZ TYR A 8 -3.118 7.261 4.132 1.00 0.00 C ATOM 162 OH TYR A 8 -2.438 6.953 5.289 1.00 0.00 O ATOM 0 H TYR A 8 -3.943 6.178 -1.434 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.226 7.908 -1.584 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.633 9.229 0.597 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.140 7.557 0.473 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.582 9.808 1.989 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.222 5.872 1.908 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.363 9.255 4.045 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.011 5.328 3.975 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.636 6.029 5.548 1.00 0.00 H new ATOM 172 N ARG A 9 -2.841 9.719 -0.292 1.00 0.00 N ATOM 173 CA ARG A 9 -2.030 10.904 -0.478 1.00 0.00 C ATOM 174 C ARG A 9 -0.734 10.712 0.285 1.00 0.00 C ATOM 175 O ARG A 9 -0.126 11.665 0.771 1.00 0.00 O ATOM 176 CB ARG A 9 -2.782 12.139 0.020 1.00 0.00 C ATOM 177 CG ARG A 9 -2.813 12.280 1.537 1.00 0.00 C ATOM 178 CD ARG A 9 -4.235 12.426 2.059 1.00 0.00 C ATOM 179 NE ARG A 9 -5.041 13.313 1.223 1.00 0.00 N ATOM 180 CZ ARG A 9 -4.977 14.640 1.274 1.00 0.00 C ATOM 181 NH1 ARG A 9 -4.147 15.241 2.120 1.00 0.00 N ATOM 182 NH2 ARG A 9 -5.746 15.372 0.479 1.00 0.00 N ATOM 0 H ARG A 9 -2.629 9.204 0.562 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.812 11.056 -1.535 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.320 13.029 -0.407 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.806 12.102 -0.352 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.345 11.407 1.993 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.225 13.149 1.834 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.706 11.444 2.104 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.208 12.814 3.077 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.691 12.889 0.561 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.554 14.684 2.735 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.103 16.259 2.154 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.386 14.917 -0.171 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.697 16.390 0.518 1.00 0.00 H new ATOM 196 N GLY A 10 -0.345 9.448 0.406 1.00 0.00 N ATOM 197 CA GLY A 10 0.842 9.103 1.133 1.00 0.00 C ATOM 198 C GLY A 10 1.942 8.555 0.257 1.00 0.00 C ATOM 199 O GLY A 10 2.852 9.290 -0.120 1.00 0.00 O ATOM 0 H GLY A 10 -0.844 8.654 0.005 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.209 9.987 1.655 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.591 8.364 1.894 1.00 0.00 H new ATOM 203 N ILE A 11 1.855 7.261 -0.075 1.00 0.00 N ATOM 204 CA ILE A 11 2.863 6.612 -0.917 1.00 0.00 C ATOM 205 C ILE A 11 2.742 5.076 -0.884 1.00 0.00 C ATOM 206 O ILE A 11 3.702 4.357 -0.634 1.00 0.00 O ATOM 207 CB ILE A 11 4.310 7.081 -0.558 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.226 6.945 -1.773 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.908 6.354 0.641 1.00 0.00 C ATOM 210 CD1 ILE A 11 4.994 5.671 -2.539 1.00 0.00 C ATOM 0 H ILE A 11 1.099 6.646 0.226 1.00 0.00 H new ATOM 0 HA ILE A 11 2.665 6.927 -1.942 1.00 0.00 H new ATOM 0 HB ILE A 11 4.230 8.129 -0.269 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.071 7.796 -2.436 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.265 6.982 -1.445 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.913 6.731 0.831 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.284 6.525 1.518 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.955 5.285 0.432 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.673 5.630 -3.391 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.177 4.816 -1.888 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.964 5.643 -2.894 1.00 0.00 H new ATOM 222 N TYR A 12 1.546 4.605 -1.201 1.00 0.00 N ATOM 223 CA TYR A 12 1.212 3.175 -1.280 1.00 0.00 C ATOM 224 C TYR A 12 1.783 2.317 -0.170 1.00 0.00 C ATOM 225 O TYR A 12 1.027 1.745 0.615 1.00 0.00 O ATOM 226 CB TYR A 12 1.590 2.636 -2.655 1.00 0.00 C ATOM 227 CG TYR A 12 0.608 3.085 -3.703 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.745 3.064 -3.426 1.00 0.00 C ATOM 229 CD2 TYR A 12 1.019 3.562 -4.939 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.671 3.498 -4.337 1.00 0.00 C ATOM 231 CE2 TYR A 12 0.096 4.005 -5.869 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.251 3.972 -5.562 1.00 0.00 C ATOM 233 OH TYR A 12 -2.177 4.410 -6.482 1.00 0.00 O ATOM 0 H TYR A 12 0.756 5.213 -1.417 1.00 0.00 H new ATOM 0 HA TYR A 12 0.134 3.109 -1.134 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.591 2.977 -2.920 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.622 1.547 -2.626 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.081 2.696 -2.468 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.072 3.588 -5.178 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.724 3.469 -4.097 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.426 4.374 -6.829 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.716 4.712 -7.292 1.00 0.00 H new ATOM 243 N TYR A 13 3.093 2.217 -0.100 1.00 0.00 N ATOM 244 CA TYR A 13 3.750 1.426 0.931 1.00 0.00 C ATOM 245 C TYR A 13 3.832 -0.045 0.535 1.00 0.00 C ATOM 246 O TYR A 13 4.909 -0.562 0.239 1.00 0.00 O ATOM 247 CB TYR A 13 3.043 1.563 2.294 1.00 0.00 C ATOM 248 CG TYR A 13 2.392 2.908 2.471 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.985 4.028 1.928 1.00 0.00 C ATOM 250 CD2 TYR A 13 1.176 3.054 3.126 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.408 5.260 2.028 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.583 4.294 3.240 1.00 0.00 C ATOM 253 CZ TYR A 13 1.204 5.397 2.689 1.00 0.00 C ATOM 254 OH TYR A 13 0.616 6.633 2.799 1.00 0.00 O ATOM 0 H TYR A 13 3.733 2.676 -0.748 1.00 0.00 H new ATOM 0 HA TYR A 13 4.762 1.819 1.030 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.288 0.782 2.389 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.767 1.405 3.093 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.928 3.928 1.412 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.690 2.188 3.550 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.890 6.123 1.593 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.360 4.401 3.756 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.222 6.643 2.291 1.00 0.00 H new ATOM 264 N ARG A 14 2.681 -0.710 0.535 1.00 0.00 N ATOM 265 CA ARG A 14 2.605 -2.122 0.179 1.00 0.00 C ATOM 266 C ARG A 14 1.329 -2.411 -0.604 1.00 0.00 C ATOM 267 O ARG A 14 0.557 -1.502 -0.906 1.00 0.00 O ATOM 268 CB ARG A 14 2.648 -2.987 1.440 1.00 0.00 C ATOM 269 CG ARG A 14 3.964 -2.902 2.195 1.00 0.00 C ATOM 270 CD ARG A 14 4.990 -3.879 1.642 1.00 0.00 C ATOM 271 NE ARG A 14 5.543 -4.742 2.684 1.00 0.00 N ATOM 272 CZ ARG A 14 4.918 -5.811 3.172 1.00 0.00 C ATOM 273 NH1 ARG A 14 3.716 -6.150 2.721 1.00 0.00 N ATOM 274 NH2 ARG A 14 5.495 -6.544 4.115 1.00 0.00 N ATOM 0 H ARG A 14 1.784 -0.291 0.779 1.00 0.00 H new ATOM 0 HA ARG A 14 3.462 -2.364 -0.450 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.838 -2.686 2.104 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.464 -4.025 1.164 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.356 -1.887 2.131 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.793 -3.112 3.251 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.526 -4.494 0.871 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.798 -3.324 1.164 1.00 0.00 H new ATOM 0 HE ARG A 14 6.463 -4.511 3.060 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.267 -5.590 1.997 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.242 -6.970 3.099 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.418 -6.288 4.466 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.016 -7.363 4.489 1.00 0.00 H new ATOM 288 N ARG A 15 1.110 -3.681 -0.928 1.00 0.00 N ATOM 289 CA ARG A 15 -0.078 -4.084 -1.673 1.00 0.00 C ATOM 290 C ARG A 15 -0.213 -5.603 -1.710 1.00 0.00 C ATOM 291 O ARG A 15 -0.692 -6.169 -2.694 1.00 0.00 O ATOM 292 CB ARG A 15 -0.025 -3.528 -3.097 1.00 0.00 C ATOM 293 CG ARG A 15 1.258 -3.871 -3.838 1.00 0.00 C ATOM 294 CD ARG A 15 1.763 -2.691 -4.657 1.00 0.00 C ATOM 295 NE ARG A 15 0.680 -1.999 -5.353 1.00 0.00 N ATOM 296 CZ ARG A 15 0.030 -2.505 -6.400 1.00 0.00 C ATOM 297 NH1 ARG A 15 0.348 -3.702 -6.872 1.00 0.00 N ATOM 298 NH2 ARG A 15 -0.943 -1.810 -6.973 1.00 0.00 N ATOM 0 H ARG A 15 1.738 -4.448 -0.687 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.950 -3.675 -1.163 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.874 -3.914 -3.661 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.134 -2.444 -3.059 1.00 0.00 H new ATOM 0 HG2 ARG A 15 2.023 -4.172 -3.122 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.083 -4.723 -4.495 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.278 -1.989 -4.001 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.494 -3.042 -5.385 1.00 0.00 H new ATOM 0 HE ARG A 15 0.406 -1.075 -5.018 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.094 -4.241 -6.433 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.154 -4.084 -7.674 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.193 -0.889 -6.612 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.442 -2.196 -7.775 1.00 0.00 H new ATOM 312 N TYR A 16 0.214 -6.256 -0.635 1.00 0.00 N ATOM 313 CA TYR A 16 0.141 -7.709 -0.545 1.00 0.00 C ATOM 314 C TYR A 16 0.210 -8.166 0.913 1.00 0.00 C ATOM 315 O TYR A 16 -0.061 -7.386 1.827 1.00 0.00 O ATOM 316 CB TYR A 16 1.274 -8.343 -1.362 1.00 0.00 C ATOM 317 CG TYR A 16 2.606 -8.369 -0.643 1.00 0.00 C ATOM 318 CD1 TYR A 16 3.336 -7.203 -0.455 1.00 0.00 C ATOM 319 CD2 TYR A 16 3.126 -9.556 -0.146 1.00 0.00 C ATOM 320 CE1 TYR A 16 4.550 -7.221 0.208 1.00 0.00 C ATOM 321 CE2 TYR A 16 4.336 -9.584 0.516 1.00 0.00 C ATOM 322 CZ TYR A 16 5.043 -8.415 0.691 1.00 0.00 C ATOM 323 OH TYR A 16 6.250 -8.437 1.352 1.00 0.00 O ATOM 0 H TYR A 16 0.614 -5.802 0.186 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.814 -8.035 -0.956 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.993 -9.363 -1.624 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.387 -7.793 -2.296 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.950 -6.267 -0.832 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.573 -10.474 -0.280 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.108 -6.307 0.346 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.727 -10.517 0.895 1.00 0.00 H new ATOM 0 HH TYR A 16 6.454 -9.354 1.629 1.00 0.00 H new ATOM 333 N ARG A 17 0.577 -9.429 1.123 1.00 0.00 N ATOM 334 CA ARG A 17 0.690 -9.995 2.468 1.00 0.00 C ATOM 335 C ARG A 17 1.365 -9.016 3.428 1.00 0.00 C ATOM 336 O ARG A 17 2.544 -8.677 3.194 1.00 0.00 O ATOM 337 CB ARG A 17 1.486 -11.305 2.421 1.00 0.00 C ATOM 338 CG ARG A 17 0.615 -12.552 2.417 1.00 0.00 C ATOM 339 CD ARG A 17 -0.431 -12.505 1.314 1.00 0.00 C ATOM 340 NE ARG A 17 -1.772 -12.264 1.841 1.00 0.00 N ATOM 341 CZ ARG A 17 -2.882 -12.350 1.113 1.00 0.00 C ATOM 342 NH1 ARG A 17 -2.815 -12.668 -0.176 1.00 0.00 N ATOM 343 NH2 ARG A 17 -4.062 -12.119 1.673 1.00 0.00 N ATOM 344 OXT ARG A 17 0.706 -8.599 4.404 1.00 0.00 O ATOM 0 H ARG A 17 0.803 -10.084 0.374 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.317 -10.192 2.835 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.112 -11.307 1.529 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.156 -11.344 3.280 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.243 -13.434 2.286 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.121 -12.653 3.383 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.174 -11.719 0.604 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.421 -13.446 0.765 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.863 -12.015 2.826 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.910 -12.847 -0.611 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.669 -12.733 -0.730 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.118 -11.875 2.662 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.913 -12.185 1.115 1.00 0.00 H new TER 358 ARG A 17