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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 167:sc= 1.27 (180deg=0.666) USER MOD Single : A 3 TYR OH : rot 70:sc= -0.774 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 165:sc= -1.41! USER MOD Single : A 13 TYR OH : rot 119:sc= -1.7! USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.662 -9.582 3.243 1.00 0.00 N ATOM 2 CA LYS A 1 2.328 -9.613 2.588 1.00 0.00 C ATOM 3 C LYS A 1 1.532 -8.353 2.909 1.00 0.00 C ATOM 4 O LYS A 1 0.876 -8.265 3.947 1.00 0.00 O ATOM 5 CB LYS A 1 1.575 -10.852 3.077 1.00 0.00 C ATOM 6 CG LYS A 1 0.182 -10.989 2.483 1.00 0.00 C ATOM 7 CD LYS A 1 -0.810 -11.519 3.506 1.00 0.00 C ATOM 8 CE LYS A 1 -1.307 -10.413 4.424 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.226 -9.478 3.719 1.00 0.00 N ATOM 0 H1 LYS A 1 4.184 -10.451 3.009 1.00 0.00 H new ATOM 0 H2 LYS A 1 4.196 -8.756 2.905 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.541 -9.518 4.274 1.00 0.00 H new ATOM 0 HA LYS A 1 2.458 -9.655 1.507 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.156 -11.741 2.830 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.496 -10.814 4.163 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.155 -10.020 2.116 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.215 -11.661 1.625 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.656 -11.975 2.992 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.339 -12.302 4.100 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.822 -10.854 5.278 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -0.456 -9.858 4.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.712 -8.878 4.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.679 -8.879 3.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.930 -10.023 3.181 1.00 0.00 H new ATOM 25 N TRP A 2 1.595 -7.378 2.009 1.00 0.00 N ATOM 26 CA TRP A 2 0.891 -6.124 2.186 1.00 0.00 C ATOM 27 C TRP A 2 -0.628 -6.329 2.147 1.00 0.00 C ATOM 28 O TRP A 2 -1.137 -7.350 2.606 1.00 0.00 O ATOM 29 CB TRP A 2 1.337 -5.171 1.083 1.00 0.00 C ATOM 30 CG TRP A 2 0.801 -5.533 -0.254 1.00 0.00 C ATOM 31 CD1 TRP A 2 0.320 -6.739 -0.650 1.00 0.00 C ATOM 32 CD2 TRP A 2 0.695 -4.668 -1.370 1.00 0.00 C ATOM 33 NE1 TRP A 2 -0.086 -6.669 -1.954 1.00 0.00 N ATOM 34 CE2 TRP A 2 0.136 -5.401 -2.421 1.00 0.00 C ATOM 35 CE3 TRP A 2 1.025 -3.339 -1.567 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -0.107 -4.838 -3.671 1.00 0.00 C ATOM 37 CZ3 TRP A 2 0.788 -2.770 -2.803 1.00 0.00 C ATOM 38 CH2 TRP A 2 0.224 -3.520 -3.845 1.00 0.00 C ATOM 0 H TRP A 2 2.133 -7.438 1.144 1.00 0.00 H new ATOM 0 HA TRP A 2 1.129 -5.704 3.163 1.00 0.00 H new ATOM 0 HB2 TRP A 2 1.017 -4.160 1.334 1.00 0.00 H new ATOM 0 HB3 TRP A 2 2.426 -5.159 1.040 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.266 -7.621 -0.029 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -0.489 -7.437 -2.491 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.460 -2.757 -0.768 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -0.540 -5.418 -4.473 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.041 -1.733 -2.969 1.00 0.00 H new ATOM 0 HH2 TRP A 2 0.047 -3.050 -4.801 1.00 0.00 H new ATOM 49 N TYR A 3 -1.345 -5.349 1.595 1.00 0.00 N ATOM 50 CA TYR A 3 -2.794 -5.416 1.494 1.00 0.00 C ATOM 51 C TYR A 3 -3.249 -5.043 0.091 1.00 0.00 C ATOM 52 O TYR A 3 -3.860 -5.849 -0.610 1.00 0.00 O ATOM 53 CB TYR A 3 -3.443 -4.492 2.532 1.00 0.00 C ATOM 54 CG TYR A 3 -2.785 -3.134 2.639 1.00 0.00 C ATOM 55 CD1 TYR A 3 -1.465 -3.007 3.060 1.00 0.00 C ATOM 56 CD2 TYR A 3 -3.480 -1.979 2.307 1.00 0.00 C ATOM 57 CE1 TYR A 3 -0.861 -1.770 3.148 1.00 0.00 C ATOM 58 CE2 TYR A 3 -2.880 -0.739 2.395 1.00 0.00 C ATOM 59 CZ TYR A 3 -1.573 -0.639 2.814 1.00 0.00 C ATOM 60 OH TYR A 3 -0.976 0.595 2.898 1.00 0.00 O ATOM 0 H TYR A 3 -0.938 -4.497 1.210 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.108 -6.440 1.696 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.494 -4.357 2.277 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.412 -4.978 3.507 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.904 -3.892 3.322 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.505 -2.052 1.975 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.164 -1.689 3.477 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.435 0.151 2.136 1.00 0.00 H new ATOM 0 HH TYR A 3 -0.299 0.679 2.195 1.00 0.00 H new ATOM 70 N PHE A 4 -2.942 -3.818 -0.311 1.00 0.00 N ATOM 71 CA PHE A 4 -3.316 -3.314 -1.632 1.00 0.00 C ATOM 72 C PHE A 4 -3.042 -1.807 -1.735 1.00 0.00 C ATOM 73 O PHE A 4 -2.099 -1.303 -1.126 1.00 0.00 O ATOM 74 CB PHE A 4 -4.798 -3.614 -1.902 1.00 0.00 C ATOM 75 CG PHE A 4 -5.699 -3.192 -0.779 1.00 0.00 C ATOM 76 CD1 PHE A 4 -6.168 -1.890 -0.696 1.00 0.00 C ATOM 77 CD2 PHE A 4 -6.072 -4.098 0.201 1.00 0.00 C ATOM 78 CE1 PHE A 4 -6.994 -1.504 0.339 1.00 0.00 C ATOM 79 CE2 PHE A 4 -6.895 -3.717 1.238 1.00 0.00 C ATOM 80 CZ PHE A 4 -7.360 -2.418 1.309 1.00 0.00 C ATOM 0 H PHE A 4 -2.430 -3.147 0.262 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.711 -3.818 -2.385 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.105 -3.106 -2.816 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.920 -4.683 -2.075 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.884 -1.171 -1.450 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.713 -5.115 0.151 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -7.355 -0.487 0.391 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -7.177 -4.434 1.995 1.00 0.00 H new ATOM 0 HZ PHE A 4 -8.007 -2.118 2.120 1.00 0.00 H new ATOM 90 N ARG A 5 -3.871 -1.094 -2.502 1.00 0.00 N ATOM 91 CA ARG A 5 -3.727 0.346 -2.684 1.00 0.00 C ATOM 92 C ARG A 5 -3.844 1.083 -1.341 1.00 0.00 C ATOM 93 O ARG A 5 -3.191 0.701 -0.372 1.00 0.00 O ATOM 94 CB ARG A 5 -4.795 0.845 -3.666 1.00 0.00 C ATOM 95 CG ARG A 5 -4.944 -0.017 -4.912 1.00 0.00 C ATOM 96 CD ARG A 5 -3.620 -0.209 -5.633 1.00 0.00 C ATOM 97 NE ARG A 5 -3.609 -1.425 -6.440 1.00 0.00 N ATOM 98 CZ ARG A 5 -4.251 -1.551 -7.600 1.00 0.00 C ATOM 99 NH1 ARG A 5 -4.953 -0.538 -8.090 1.00 0.00 N ATOM 100 NH2 ARG A 5 -4.191 -2.694 -8.271 1.00 0.00 N ATOM 0 H ARG A 5 -4.656 -1.500 -3.011 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.738 0.553 -3.092 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.755 0.889 -3.151 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.548 1.863 -3.969 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.350 -0.990 -4.634 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.662 0.446 -5.589 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.427 0.652 -6.272 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.812 -0.251 -4.903 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.079 -2.225 -6.095 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -5.003 0.343 -7.578 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.443 -0.640 -8.979 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.653 -3.476 -7.898 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.683 -2.790 -9.159 1.00 0.00 H new ATOM 114 N VAL A 6 -4.688 2.132 -1.296 1.00 0.00 N ATOM 115 CA VAL A 6 -4.922 2.929 -0.095 1.00 0.00 C ATOM 116 C VAL A 6 -4.078 4.178 -0.077 1.00 0.00 C ATOM 117 O VAL A 6 -4.579 5.253 0.227 1.00 0.00 O ATOM 118 CB VAL A 6 -4.634 2.140 1.180 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.801 3.010 2.420 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.520 0.908 1.259 1.00 0.00 C ATOM 0 H VAL A 6 -5.227 2.446 -2.103 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.977 3.201 -0.124 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.595 1.813 1.144 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.589 2.419 3.311 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.110 3.851 2.370 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.824 3.383 2.468 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.299 0.359 2.175 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.567 1.212 1.261 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.330 0.268 0.398 1.00 0.00 H new ATOM 130 N TYR A 7 -2.812 4.011 -0.417 1.00 0.00 N ATOM 131 CA TYR A 7 -1.832 5.094 -0.476 1.00 0.00 C ATOM 132 C TYR A 7 -2.354 6.434 0.072 1.00 0.00 C ATOM 133 O TYR A 7 -1.753 7.039 0.960 1.00 0.00 O ATOM 134 CB TYR A 7 -1.380 5.199 -1.927 1.00 0.00 C ATOM 135 CG TYR A 7 -1.621 6.526 -2.599 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.898 6.914 -2.990 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.562 7.379 -2.863 1.00 0.00 C ATOM 138 CE1 TYR A 7 -3.108 8.125 -3.620 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.761 8.584 -3.494 1.00 0.00 C ATOM 140 CZ TYR A 7 -2.034 8.957 -3.873 1.00 0.00 C ATOM 141 OH TYR A 7 -2.236 10.161 -4.506 1.00 0.00 O ATOM 0 H TYR A 7 -2.423 3.101 -0.666 1.00 0.00 H new ATOM 0 HA TYR A 7 -0.993 4.860 0.179 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.313 4.980 -1.971 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.888 4.425 -2.502 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.736 6.260 -2.799 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.437 7.093 -2.568 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.105 8.420 -3.913 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.076 9.237 -3.692 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.379 10.625 -4.607 1.00 0.00 H new ATOM 151 N TYR A 8 -3.478 6.859 -0.465 1.00 0.00 N ATOM 152 CA TYR A 8 -4.150 8.093 -0.071 1.00 0.00 C ATOM 153 C TYR A 8 -3.171 9.242 0.146 1.00 0.00 C ATOM 154 O TYR A 8 -2.649 9.422 1.241 1.00 0.00 O ATOM 155 CB TYR A 8 -4.981 7.847 1.187 1.00 0.00 C ATOM 156 CG TYR A 8 -4.158 7.566 2.431 1.00 0.00 C ATOM 157 CD1 TYR A 8 -3.698 8.604 3.229 1.00 0.00 C ATOM 158 CD2 TYR A 8 -3.844 6.266 2.806 1.00 0.00 C ATOM 159 CE1 TYR A 8 -2.949 8.360 4.359 1.00 0.00 C ATOM 160 CE2 TYR A 8 -3.095 6.010 3.939 1.00 0.00 C ATOM 161 CZ TYR A 8 -2.647 7.062 4.712 1.00 0.00 C ATOM 162 OH TYR A 8 -1.901 6.814 5.842 1.00 0.00 O ATOM 0 H TYR A 8 -3.965 6.351 -1.203 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.806 8.391 -0.889 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.609 8.719 1.370 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.649 7.004 1.009 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.932 9.623 2.959 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.191 5.441 2.202 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.600 9.182 4.966 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.862 4.993 4.218 1.00 0.00 H new ATOM 0 HH TYR A 8 -1.779 5.847 5.948 1.00 0.00 H new ATOM 172 N ARG A 9 -2.911 10.009 -0.915 1.00 0.00 N ATOM 173 CA ARG A 9 -1.984 11.141 -0.852 1.00 0.00 C ATOM 174 C ARG A 9 -0.836 10.811 0.077 1.00 0.00 C ATOM 175 O ARG A 9 -0.326 11.664 0.803 1.00 0.00 O ATOM 176 CB ARG A 9 -2.703 12.409 -0.376 1.00 0.00 C ATOM 177 CG ARG A 9 -3.101 12.387 1.098 1.00 0.00 C ATOM 178 CD ARG A 9 -2.197 13.276 1.941 1.00 0.00 C ATOM 179 NE ARG A 9 -1.494 12.512 2.969 1.00 0.00 N ATOM 180 CZ ARG A 9 -0.714 13.058 3.898 1.00 0.00 C ATOM 181 NH1 ARG A 9 -0.529 14.373 3.935 1.00 0.00 N ATOM 182 NH2 ARG A 9 -0.116 12.286 4.795 1.00 0.00 N ATOM 0 H ARG A 9 -3.332 9.865 -1.833 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.594 11.327 -1.853 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.056 13.268 -0.553 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.598 12.554 -0.980 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.134 12.718 1.200 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.056 11.364 1.472 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.471 13.772 1.297 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.792 14.058 2.412 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.608 11.498 2.975 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.987 14.972 3.248 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.071 14.784 4.651 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.255 11.276 4.772 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.483 12.702 5.508 1.00 0.00 H new ATOM 196 N GLY A 10 -0.466 9.543 0.068 1.00 0.00 N ATOM 197 CA GLY A 10 0.576 9.075 0.925 1.00 0.00 C ATOM 198 C GLY A 10 1.765 8.554 0.155 1.00 0.00 C ATOM 199 O GLY A 10 2.639 9.327 -0.236 1.00 0.00 O ATOM 0 H GLY A 10 -0.881 8.828 -0.529 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.897 9.886 1.578 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.187 8.284 1.566 1.00 0.00 H new ATOM 203 N ILE A 11 1.787 7.243 -0.084 1.00 0.00 N ATOM 204 CA ILE A 11 2.874 6.621 -0.834 1.00 0.00 C ATOM 205 C ILE A 11 2.815 5.087 -0.789 1.00 0.00 C ATOM 206 O ILE A 11 3.733 4.423 -0.330 1.00 0.00 O ATOM 207 CB ILE A 11 4.271 7.137 -0.385 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.280 6.949 -1.517 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.773 6.480 0.899 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.060 5.670 -2.293 1.00 0.00 C ATOM 0 H ILE A 11 1.066 6.594 0.231 1.00 0.00 H new ATOM 0 HA ILE A 11 2.730 6.922 -1.872 1.00 0.00 H new ATOM 0 HB ILE A 11 4.162 8.198 -0.159 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.217 7.797 -2.198 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.288 6.948 -1.102 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.752 6.885 1.156 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.072 6.682 1.709 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.853 5.403 0.749 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.806 5.591 -3.084 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.151 4.817 -1.621 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.063 5.679 -2.734 1.00 0.00 H new ATOM 222 N TYR A 12 1.734 4.547 -1.325 1.00 0.00 N ATOM 223 CA TYR A 12 1.506 3.092 -1.413 1.00 0.00 C ATOM 224 C TYR A 12 1.959 2.306 -0.198 1.00 0.00 C ATOM 225 O TYR A 12 1.131 1.712 0.496 1.00 0.00 O ATOM 226 CB TYR A 12 2.135 2.525 -2.687 1.00 0.00 C ATOM 227 CG TYR A 12 1.118 2.381 -3.786 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.204 3.393 -4.006 1.00 0.00 C ATOM 229 CD2 TYR A 12 1.035 1.233 -4.562 1.00 0.00 C ATOM 230 CE1 TYR A 12 -0.771 3.279 -4.970 1.00 0.00 C ATOM 231 CE2 TYR A 12 0.066 1.111 -5.540 1.00 0.00 C ATOM 232 CZ TYR A 12 -0.837 2.138 -5.741 1.00 0.00 C ATOM 233 OH TYR A 12 -1.806 2.018 -6.709 1.00 0.00 O ATOM 0 H TYR A 12 0.974 5.102 -1.719 1.00 0.00 H new ATOM 0 HA TYR A 12 0.423 2.970 -1.448 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.941 3.180 -3.019 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.581 1.554 -2.473 1.00 0.00 H new ATOM 0 HD1 TYR A 12 0.256 4.292 -3.409 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.735 0.427 -4.400 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.481 4.079 -5.122 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.015 0.217 -6.144 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.577 1.279 -7.311 1.00 0.00 H new ATOM 243 N TYR A 13 3.255 2.297 0.055 1.00 0.00 N ATOM 244 CA TYR A 13 3.824 1.587 1.196 1.00 0.00 C ATOM 245 C TYR A 13 4.176 0.151 0.829 1.00 0.00 C ATOM 246 O TYR A 13 4.076 -0.762 1.649 1.00 0.00 O ATOM 247 CB TYR A 13 2.884 1.640 2.419 1.00 0.00 C ATOM 248 CG TYR A 13 2.131 2.948 2.499 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.722 4.104 2.025 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.835 3.026 2.991 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.063 5.299 2.031 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.159 4.229 3.005 1.00 0.00 C ATOM 253 CZ TYR A 13 0.775 5.364 2.520 1.00 0.00 C ATOM 254 OH TYR A 13 0.104 6.562 2.536 1.00 0.00 O ATOM 0 H TYR A 13 3.945 2.779 -0.521 1.00 0.00 H new ATOM 0 HA TYR A 13 4.748 2.095 1.473 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.173 0.815 2.366 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.466 1.501 3.330 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.730 4.061 1.640 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.351 2.136 3.366 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.547 6.188 1.655 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.847 4.282 3.394 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.703 6.492 1.984 1.00 0.00 H new ATOM 264 N ARG A 14 4.600 -0.030 -0.420 1.00 0.00 N ATOM 265 CA ARG A 14 4.987 -1.339 -0.936 1.00 0.00 C ATOM 266 C ARG A 14 5.310 -1.240 -2.424 1.00 0.00 C ATOM 267 O ARG A 14 5.194 -0.170 -3.020 1.00 0.00 O ATOM 268 CB ARG A 14 3.873 -2.365 -0.712 1.00 0.00 C ATOM 269 CG ARG A 14 4.377 -3.712 -0.223 1.00 0.00 C ATOM 270 CD ARG A 14 4.697 -3.681 1.262 1.00 0.00 C ATOM 271 NE ARG A 14 5.101 -4.993 1.763 1.00 0.00 N ATOM 272 CZ ARG A 14 6.275 -5.559 1.494 1.00 0.00 C ATOM 273 NH1 ARG A 14 7.162 -4.935 0.729 1.00 0.00 N ATOM 274 NH2 ARG A 14 6.563 -6.754 1.991 1.00 0.00 N ATOM 0 H ARG A 14 4.684 0.725 -1.100 1.00 0.00 H new ATOM 0 HA ARG A 14 5.874 -1.670 -0.396 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.164 -1.966 0.014 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.328 -2.507 -1.645 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.624 -4.476 -0.418 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.269 -3.993 -0.783 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.495 -2.961 1.446 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.823 -3.336 1.814 1.00 0.00 H new ATOM 0 HE ARG A 14 4.445 -5.505 2.353 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.946 -4.016 0.343 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.060 -5.375 0.527 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.885 -7.239 2.579 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.463 -7.189 1.785 1.00 0.00 H new ATOM 288 N ARG A 15 5.714 -2.357 -3.021 1.00 0.00 N ATOM 289 CA ARG A 15 6.046 -2.377 -4.441 1.00 0.00 C ATOM 290 C ARG A 15 6.391 -3.788 -4.909 1.00 0.00 C ATOM 291 O ARG A 15 7.474 -4.028 -5.442 1.00 0.00 O ATOM 292 CB ARG A 15 7.216 -1.432 -4.726 1.00 0.00 C ATOM 293 CG ARG A 15 8.525 -1.872 -4.089 1.00 0.00 C ATOM 294 CD ARG A 15 9.164 -0.752 -3.281 1.00 0.00 C ATOM 295 NE ARG A 15 9.098 -1.010 -1.845 1.00 0.00 N ATOM 296 CZ ARG A 15 9.724 -2.019 -1.244 1.00 0.00 C ATOM 297 NH1 ARG A 15 10.477 -2.856 -1.948 1.00 0.00 N ATOM 298 NH2 ARG A 15 9.599 -2.192 0.065 1.00 0.00 N ATOM 0 H ARG A 15 5.819 -3.254 -2.547 1.00 0.00 H new ATOM 0 HA ARG A 15 5.169 -2.040 -4.994 1.00 0.00 H new ATOM 0 HB2 ARG A 15 7.355 -1.354 -5.804 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.963 -0.435 -4.365 1.00 0.00 H new ATOM 0 HG2 ARG A 15 8.344 -2.730 -3.441 1.00 0.00 H new ATOM 0 HG3 ARG A 15 9.216 -2.199 -4.866 1.00 0.00 H new ATOM 0 HD2 ARG A 15 10.205 -0.636 -3.581 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.661 0.189 -3.504 1.00 0.00 H new ATOM 0 HE ARG A 15 8.540 -0.380 -1.269 1.00 0.00 H new ATOM 0 HH11 ARG A 15 10.578 -2.727 -2.955 1.00 0.00 H new ATOM 0 HH12 ARG A 15 10.954 -3.628 -1.482 1.00 0.00 H new ATOM 0 HH21 ARG A 15 9.023 -1.552 0.611 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.079 -2.965 0.525 1.00 0.00 H new ATOM 312 N TYR A 16 5.462 -4.719 -4.716 1.00 0.00 N ATOM 313 CA TYR A 16 5.678 -6.099 -5.130 1.00 0.00 C ATOM 314 C TYR A 16 4.692 -6.488 -6.230 1.00 0.00 C ATOM 315 O TYR A 16 3.861 -5.680 -6.641 1.00 0.00 O ATOM 316 CB TYR A 16 5.557 -7.042 -3.922 1.00 0.00 C ATOM 317 CG TYR A 16 4.210 -7.727 -3.790 1.00 0.00 C ATOM 318 CD1 TYR A 16 3.029 -7.019 -3.969 1.00 0.00 C ATOM 319 CD2 TYR A 16 4.125 -9.080 -3.493 1.00 0.00 C ATOM 320 CE1 TYR A 16 1.801 -7.640 -3.856 1.00 0.00 C ATOM 321 CE2 TYR A 16 2.899 -9.710 -3.378 1.00 0.00 C ATOM 322 CZ TYR A 16 1.741 -8.983 -3.561 1.00 0.00 C ATOM 323 OH TYR A 16 0.519 -9.605 -3.448 1.00 0.00 O ATOM 0 H TYR A 16 4.558 -4.544 -4.278 1.00 0.00 H new ATOM 0 HA TYR A 16 6.686 -6.190 -5.534 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.333 -7.805 -3.994 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.752 -6.474 -3.013 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.072 -5.965 -4.200 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.031 -9.650 -3.349 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.892 -7.075 -3.998 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.849 -10.764 -3.147 1.00 0.00 H new ATOM 0 HH TYR A 16 0.653 -10.553 -3.237 1.00 0.00 H new ATOM 333 N ARG A 17 4.780 -7.731 -6.690 1.00 0.00 N ATOM 334 CA ARG A 17 3.885 -8.223 -7.733 1.00 0.00 C ATOM 335 C ARG A 17 4.054 -7.411 -9.019 1.00 0.00 C ATOM 336 O ARG A 17 3.751 -7.954 -10.103 1.00 0.00 O ATOM 337 CB ARG A 17 2.431 -8.178 -7.229 1.00 0.00 C ATOM 338 CG ARG A 17 1.400 -7.776 -8.278 1.00 0.00 C ATOM 339 CD ARG A 17 1.246 -6.265 -8.357 1.00 0.00 C ATOM 340 NE ARG A 17 1.699 -5.735 -9.640 1.00 0.00 N ATOM 341 CZ ARG A 17 0.952 -5.715 -10.742 1.00 0.00 C ATOM 342 NH1 ARG A 17 -0.284 -6.200 -10.724 1.00 0.00 N ATOM 343 NH2 ARG A 17 1.444 -5.213 -11.865 1.00 0.00 N ATOM 344 OXT ARG A 17 4.493 -6.245 -8.933 1.00 0.00 O ATOM 0 H ARG A 17 5.460 -8.415 -6.359 1.00 0.00 H new ATOM 0 HA ARG A 17 4.140 -9.257 -7.965 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.167 -9.161 -6.839 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.372 -7.478 -6.396 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.700 -8.164 -9.252 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.438 -8.229 -8.037 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.200 -5.999 -8.204 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.815 -5.800 -7.552 1.00 0.00 H new ATOM 0 HE ARG A 17 2.645 -5.357 -9.695 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.666 -6.591 -9.863 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.851 -6.182 -11.571 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.394 -4.842 -11.885 1.00 0.00 H new ATOM 0 HH22 ARG A 17 0.873 -5.197 -12.710 1.00 0.00 H new TER 358 ARG A 17