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+ -157:sc= -1.36! (180deg=-2.6!) USER MOD Single : A 1 LYS NZ :NH3+ 146:sc= -0.468 (180deg=-1.63!) USER MOD Single : A 3 TYR OH : rot 64:sc= 0.0159 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 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.213 2.006 -5.002 1.00 0.00 N ATOM 2 CA LYS A 1 -3.284 3.022 -5.105 1.00 0.00 C ATOM 3 C LYS A 1 -4.528 2.587 -4.338 1.00 0.00 C ATOM 4 O LYS A 1 -5.634 2.627 -4.877 1.00 0.00 O ATOM 5 CB LYS A 1 -3.612 3.218 -6.591 1.00 0.00 C ATOM 6 CG LYS A 1 -4.721 4.227 -6.856 1.00 0.00 C ATOM 7 CD LYS A 1 -4.727 4.692 -8.307 1.00 0.00 C ATOM 8 CE LYS A 1 -3.423 5.376 -8.693 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.623 6.819 -9.000 1.00 0.00 N ATOM 0 H1 LYS A 1 -1.291 2.455 -5.174 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.222 1.587 -4.050 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.372 1.261 -5.710 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.944 3.960 -4.665 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -2.710 3.541 -7.111 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -3.900 2.257 -7.018 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -5.685 3.780 -6.613 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -4.594 5.087 -6.199 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -4.895 3.836 -8.961 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.557 5.380 -8.463 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.705 5.274 -7.879 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.994 4.876 -9.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.785 7.357 -8.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.764 6.940 -10.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.460 7.169 -8.491 1.00 0.00 H new ATOM 25 N TRP A 2 -4.365 2.156 -3.083 1.00 0.00 N ATOM 26 CA TRP A 2 -5.520 1.719 -2.320 1.00 0.00 C ATOM 27 C TRP A 2 -6.264 2.879 -1.633 1.00 0.00 C ATOM 28 O TRP A 2 -7.111 2.639 -0.775 1.00 0.00 O ATOM 29 CB TRP A 2 -5.177 0.565 -1.367 1.00 0.00 C ATOM 30 CG TRP A 2 -4.662 0.936 -0.015 1.00 0.00 C ATOM 31 CD1 TRP A 2 -4.718 0.153 1.096 1.00 0.00 C ATOM 32 CD2 TRP A 2 -4.003 2.136 0.374 1.00 0.00 C ATOM 33 NE1 TRP A 2 -4.130 0.790 2.156 1.00 0.00 N ATOM 34 CE2 TRP A 2 -3.681 2.003 1.740 1.00 0.00 C ATOM 35 CE3 TRP A 2 -3.644 3.307 -0.289 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -3.022 2.994 2.449 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -2.995 4.289 0.420 1.00 0.00 C ATOM 38 CH2 TRP A 2 -2.687 4.125 1.777 1.00 0.00 C ATOM 0 H TRP A 2 -3.472 2.104 -2.593 1.00 0.00 H new ATOM 0 HA TRP A 2 -6.233 1.316 -3.040 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -6.072 -0.043 -1.234 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.432 -0.066 -1.852 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.163 -0.830 1.136 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -4.043 0.416 3.101 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -3.871 3.440 -1.337 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -2.784 2.872 3.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -2.717 5.206 -0.079 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.171 4.917 2.300 1.00 0.00 H new ATOM 49 N TYR A 3 -5.992 4.128 -2.103 1.00 0.00 N ATOM 50 CA TYR A 3 -6.659 5.368 -1.655 1.00 0.00 C ATOM 51 C TYR A 3 -5.725 6.497 -1.145 1.00 0.00 C ATOM 52 O TYR A 3 -4.547 6.553 -1.494 1.00 0.00 O ATOM 53 CB TYR A 3 -7.814 5.080 -0.707 1.00 0.00 C ATOM 54 CG TYR A 3 -7.441 4.776 0.721 1.00 0.00 C ATOM 55 CD1 TYR A 3 -6.215 4.228 1.036 1.00 0.00 C ATOM 56 CD2 TYR A 3 -8.338 5.012 1.753 1.00 0.00 C ATOM 57 CE1 TYR A 3 -5.884 3.921 2.332 1.00 0.00 C ATOM 58 CE2 TYR A 3 -8.019 4.706 3.058 1.00 0.00 C ATOM 59 CZ TYR A 3 -6.788 4.158 3.345 1.00 0.00 C ATOM 60 OH TYR A 3 -6.459 3.847 4.646 1.00 0.00 O ATOM 0 H TYR A 3 -5.286 4.297 -2.820 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.074 5.792 -2.569 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.483 5.940 -0.711 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.379 4.235 -1.101 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.502 4.037 0.248 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.303 5.443 1.530 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -4.918 3.495 2.558 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.729 4.894 3.850 1.00 0.00 H new ATOM 0 HH TYR A 3 -5.701 4.398 4.932 1.00 0.00 H new ATOM 70 N PHE A 4 -6.329 7.438 -0.395 1.00 0.00 N ATOM 71 CA PHE A 4 -5.684 8.669 0.121 1.00 0.00 C ATOM 72 C PHE A 4 -4.258 8.966 -0.391 1.00 0.00 C ATOM 73 O PHE A 4 -4.094 9.873 -1.207 1.00 0.00 O ATOM 74 CB PHE A 4 -5.796 8.790 1.649 1.00 0.00 C ATOM 75 CG PHE A 4 -4.793 8.028 2.454 1.00 0.00 C ATOM 76 CD1 PHE A 4 -4.991 6.693 2.718 1.00 0.00 C ATOM 77 CD2 PHE A 4 -3.672 8.655 2.970 1.00 0.00 C ATOM 78 CE1 PHE A 4 -4.085 5.980 3.485 1.00 0.00 C ATOM 79 CE2 PHE A 4 -2.763 7.954 3.740 1.00 0.00 C ATOM 80 CZ PHE A 4 -2.971 6.613 3.996 1.00 0.00 C ATOM 0 H PHE A 4 -7.309 7.364 -0.121 1.00 0.00 H new ATOM 0 HA PHE A 4 -6.277 9.466 -0.327 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.716 9.844 1.914 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -6.792 8.461 1.945 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.864 6.195 2.322 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.506 9.703 2.769 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.250 4.931 3.683 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.893 8.453 4.140 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.262 6.061 4.595 1.00 0.00 H new ATOM 90 N ARG A 5 -3.227 8.263 0.076 1.00 0.00 N ATOM 91 CA ARG A 5 -1.860 8.569 -0.384 1.00 0.00 C ATOM 92 C ARG A 5 -1.651 8.157 -1.831 1.00 0.00 C ATOM 93 O ARG A 5 -1.093 8.913 -2.626 1.00 0.00 O ATOM 94 CB ARG A 5 -0.774 7.942 0.499 1.00 0.00 C ATOM 95 CG ARG A 5 -1.190 6.708 1.274 1.00 0.00 C ATOM 96 CD ARG A 5 -0.243 5.556 0.998 1.00 0.00 C ATOM 97 NE ARG A 5 -0.448 4.999 -0.336 1.00 0.00 N ATOM 98 CZ ARG A 5 -0.056 3.786 -0.706 1.00 0.00 C ATOM 99 NH1 ARG A 5 0.559 2.985 0.154 1.00 0.00 N ATOM 100 NH2 ARG A 5 -0.288 3.367 -1.943 1.00 0.00 N ATOM 0 H ARG A 5 -3.299 7.501 0.750 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.761 9.652 -0.305 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.077 7.683 -0.131 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.428 8.695 1.208 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.200 6.929 2.341 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.206 6.424 0.998 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.787 5.900 1.095 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.390 4.776 1.745 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.923 5.579 -1.028 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.734 3.300 1.108 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.857 2.054 -0.139 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.766 3.976 -2.607 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.012 2.435 -2.231 1.00 0.00 H new ATOM 114 N VAL A 6 -2.101 6.959 -2.167 1.00 0.00 N ATOM 115 CA VAL A 6 -1.980 6.428 -3.524 1.00 0.00 C ATOM 116 C VAL A 6 -0.580 6.657 -4.128 1.00 0.00 C ATOM 117 O VAL A 6 -0.391 6.563 -5.340 1.00 0.00 O ATOM 118 CB VAL A 6 -3.084 7.019 -4.441 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.250 8.511 -4.215 1.00 0.00 C ATOM 120 CG2 VAL A 6 -2.808 6.725 -5.906 1.00 0.00 C ATOM 0 H VAL A 6 -2.560 6.325 -1.512 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.118 5.349 -3.458 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.021 6.531 -4.173 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.031 8.894 -4.872 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.528 8.693 -3.177 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.310 9.019 -4.433 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.601 7.153 -6.519 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.852 7.164 -6.191 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.773 5.647 -6.060 1.00 0.00 H new ATOM 130 N TYR A 7 0.406 6.918 -3.277 1.00 0.00 N ATOM 131 CA TYR A 7 1.780 7.117 -3.735 1.00 0.00 C ATOM 132 C TYR A 7 2.419 5.764 -4.080 1.00 0.00 C ATOM 133 O TYR A 7 3.447 5.698 -4.754 1.00 0.00 O ATOM 134 CB TYR A 7 2.606 7.805 -2.639 1.00 0.00 C ATOM 135 CG TYR A 7 3.109 6.832 -1.596 1.00 0.00 C ATOM 136 CD1 TYR A 7 2.218 6.039 -0.894 1.00 0.00 C ATOM 137 CD2 TYR A 7 4.467 6.676 -1.350 1.00 0.00 C ATOM 138 CE1 TYR A 7 2.660 5.113 0.032 1.00 0.00 C ATOM 139 CE2 TYR A 7 4.920 5.758 -0.419 1.00 0.00 C ATOM 140 CZ TYR A 7 4.012 4.977 0.268 1.00 0.00 C ATOM 141 OH TYR A 7 4.458 4.057 1.190 1.00 0.00 O ATOM 0 H TYR A 7 0.282 6.997 -2.268 1.00 0.00 H new ATOM 0 HA TYR A 7 1.764 7.747 -4.624 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.455 8.315 -3.095 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.997 8.569 -2.155 1.00 0.00 H new ATOM 0 HD1 TYR A 7 1.158 6.146 -1.073 1.00 0.00 H new ATOM 0 HD2 TYR A 7 5.179 7.280 -1.893 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.951 4.499 0.568 1.00 0.00 H new ATOM 0 HE2 TYR A 7 5.978 5.653 -0.231 1.00 0.00 H new ATOM 0 HH TYR A 7 5.436 4.087 1.235 1.00 0.00 H new ATOM 151 N TYR A 8 1.798 4.697 -3.582 1.00 0.00 N ATOM 152 CA TYR A 8 2.276 3.332 -3.790 1.00 0.00 C ATOM 153 C TYR A 8 1.167 2.473 -4.388 1.00 0.00 C ATOM 154 O TYR A 8 0.014 2.892 -4.432 1.00 0.00 O ATOM 155 CB TYR A 8 2.735 2.748 -2.448 1.00 0.00 C ATOM 156 CG TYR A 8 3.010 1.261 -2.467 1.00 0.00 C ATOM 157 CD1 TYR A 8 1.992 0.331 -2.265 1.00 0.00 C ATOM 158 CD2 TYR A 8 4.297 0.787 -2.682 1.00 0.00 C ATOM 159 CE1 TYR A 8 2.256 -1.025 -2.276 1.00 0.00 C ATOM 160 CE2 TYR A 8 4.567 -0.567 -2.695 1.00 0.00 C ATOM 161 CZ TYR A 8 3.544 -1.470 -2.490 1.00 0.00 C ATOM 162 OH TYR A 8 3.809 -2.821 -2.503 1.00 0.00 O ATOM 0 H TYR A 8 0.948 4.755 -3.022 1.00 0.00 H new ATOM 0 HA TYR A 8 3.116 3.343 -4.485 1.00 0.00 H new ATOM 0 HB2 TYR A 8 3.640 3.267 -2.132 1.00 0.00 H new ATOM 0 HB3 TYR A 8 1.971 2.953 -1.698 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.982 0.675 -2.097 1.00 0.00 H new ATOM 0 HD2 TYR A 8 5.101 1.490 -2.842 1.00 0.00 H new ATOM 0 HE1 TYR A 8 1.457 -1.734 -2.118 1.00 0.00 H new ATOM 0 HE2 TYR A 8 5.574 -0.918 -2.865 1.00 0.00 H new ATOM 0 HH TYR A 8 4.764 -2.965 -2.667 1.00 0.00 H new ATOM 172 N ARG A 9 1.514 1.272 -4.841 1.00 0.00 N ATOM 173 CA ARG A 9 0.524 0.374 -5.421 1.00 0.00 C ATOM 174 C ARG A 9 -0.496 -0.065 -4.362 1.00 0.00 C ATOM 175 O ARG A 9 -0.798 0.693 -3.441 1.00 0.00 O ATOM 176 CB ARG A 9 1.208 -0.829 -6.087 1.00 0.00 C ATOM 177 CG ARG A 9 2.122 -1.613 -5.161 1.00 0.00 C ATOM 178 CD ARG A 9 2.904 -2.678 -5.916 1.00 0.00 C ATOM 179 NE ARG A 9 2.384 -4.021 -5.670 1.00 0.00 N ATOM 180 CZ ARG A 9 1.398 -4.580 -6.371 1.00 0.00 C ATOM 181 NH1 ARG A 9 0.814 -3.912 -7.360 1.00 0.00 N ATOM 182 NH2 ARG A 9 0.996 -5.809 -6.083 1.00 0.00 N ATOM 0 H ARG A 9 2.464 0.902 -4.818 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.021 0.911 -6.197 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.442 -1.499 -6.477 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.788 -0.477 -6.940 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.816 -0.931 -4.670 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.529 -2.084 -4.376 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.866 -2.465 -6.984 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.952 -2.636 -5.619 1.00 0.00 H new ATOM 0 HE ARG A 9 2.802 -4.565 -4.915 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.120 -2.966 -7.587 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.060 -4.346 -7.893 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.441 -6.327 -5.325 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.241 -6.238 -6.619 1.00 0.00 H new ATOM 196 N GLY A 10 -1.054 -1.264 -4.510 1.00 0.00 N ATOM 197 CA GLY A 10 -2.062 -1.732 -3.579 1.00 0.00 C ATOM 198 C GLY A 10 -1.515 -2.269 -2.279 1.00 0.00 C ATOM 199 O GLY A 10 -1.834 -3.391 -1.890 1.00 0.00 O ATOM 0 H GLY A 10 -0.825 -1.918 -5.258 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.744 -0.911 -3.359 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.649 -2.514 -4.062 1.00 0.00 H new ATOM 203 N ILE A 11 -0.719 -1.448 -1.600 1.00 0.00 N ATOM 204 CA ILE A 11 -0.127 -1.794 -0.298 1.00 0.00 C ATOM 205 C ILE A 11 -0.069 -3.306 -0.054 1.00 0.00 C ATOM 206 O ILE A 11 0.966 -3.945 -0.239 1.00 0.00 O ATOM 207 CB ILE A 11 -0.920 -1.129 0.858 1.00 0.00 C ATOM 208 CG1 ILE A 11 -0.637 0.371 0.910 1.00 0.00 C ATOM 209 CG2 ILE A 11 -0.574 -1.769 2.197 1.00 0.00 C ATOM 210 CD1 ILE A 11 -1.421 1.191 -0.095 1.00 0.00 C ATOM 0 H ILE A 11 -0.461 -0.519 -1.933 1.00 0.00 H new ATOM 0 HA ILE A 11 0.895 -1.417 -0.321 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.982 -1.283 0.665 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.861 0.736 1.912 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.428 0.534 0.742 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.144 -1.284 2.990 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.823 -2.830 2.168 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.492 -1.651 2.392 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.159 2.244 0.011 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.180 0.857 -1.104 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.488 1.063 0.084 1.00 0.00 H new ATOM 222 N TYR A 12 -1.199 -3.852 0.383 1.00 0.00 N ATOM 223 CA TYR A 12 -1.326 -5.273 0.689 1.00 0.00 C ATOM 224 C TYR A 12 -2.664 -5.551 1.392 1.00 0.00 C ATOM 225 O TYR A 12 -2.982 -6.697 1.715 1.00 0.00 O ATOM 226 CB TYR A 12 -0.141 -5.723 1.565 1.00 0.00 C ATOM 227 CG TYR A 12 -0.456 -6.840 2.538 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.458 -8.166 2.126 1.00 0.00 C ATOM 229 CD2 TYR A 12 -0.752 -6.565 3.867 1.00 0.00 C ATOM 230 CE1 TYR A 12 -0.746 -9.187 3.010 1.00 0.00 C ATOM 231 CE2 TYR A 12 -1.041 -7.582 4.759 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.037 -8.891 4.325 1.00 0.00 C ATOM 233 OH TYR A 12 -1.324 -9.905 5.210 1.00 0.00 O ATOM 0 H TYR A 12 -2.056 -3.320 0.536 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.309 -5.843 -0.240 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.671 -6.046 0.914 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.224 -4.863 2.127 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.231 -8.403 1.097 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -0.757 -5.541 4.209 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.743 -10.213 2.673 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.268 -7.352 5.789 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.505 -9.525 6.095 1.00 0.00 H new ATOM 243 N TYR A 13 -3.444 -4.491 1.632 1.00 0.00 N ATOM 244 CA TYR A 13 -4.735 -4.607 2.298 1.00 0.00 C ATOM 245 C TYR A 13 -5.550 -5.785 1.763 1.00 0.00 C ATOM 246 O TYR A 13 -6.118 -6.560 2.534 1.00 0.00 O ATOM 247 CB TYR A 13 -5.526 -3.302 2.147 1.00 0.00 C ATOM 248 CG TYR A 13 -6.117 -3.090 0.769 1.00 0.00 C ATOM 249 CD1 TYR A 13 -5.307 -2.792 -0.322 1.00 0.00 C ATOM 250 CD2 TYR A 13 -7.488 -3.185 0.561 1.00 0.00 C ATOM 251 CE1 TYR A 13 -5.848 -2.597 -1.580 1.00 0.00 C ATOM 252 CE2 TYR A 13 -8.034 -2.990 -0.693 1.00 0.00 C ATOM 253 CZ TYR A 13 -7.211 -2.697 -1.759 1.00 0.00 C ATOM 254 OH TYR A 13 -7.753 -2.504 -3.011 1.00 0.00 O ATOM 0 H TYR A 13 -3.196 -3.537 1.370 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.545 -4.794 3.355 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.332 -3.292 2.881 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.870 -2.464 2.382 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.239 -2.712 -0.185 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.137 -3.415 1.393 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.206 -2.368 -2.418 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.102 -3.067 -0.837 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.726 -2.611 -2.966 1.00 0.00 H new ATOM 264 N ARG A 14 -5.608 -5.912 0.440 1.00 0.00 N ATOM 265 CA ARG A 14 -6.356 -6.994 -0.192 1.00 0.00 C ATOM 266 C ARG A 14 -5.425 -7.940 -0.946 1.00 0.00 C ATOM 267 O ARG A 14 -5.825 -8.566 -1.927 1.00 0.00 O ATOM 268 CB ARG A 14 -7.406 -6.424 -1.150 1.00 0.00 C ATOM 269 CG ARG A 14 -8.813 -6.930 -0.879 1.00 0.00 C ATOM 270 CD ARG A 14 -9.369 -6.366 0.420 1.00 0.00 C ATOM 271 NE ARG A 14 -10.486 -5.453 0.187 1.00 0.00 N ATOM 272 CZ ARG A 14 -11.367 -5.105 1.122 1.00 0.00 C ATOM 273 NH1 ARG A 14 -11.263 -5.588 2.354 1.00 0.00 N ATOM 274 NH2 ARG A 14 -12.355 -4.273 0.823 1.00 0.00 N ATOM 0 H ARG A 14 -5.147 -5.280 -0.214 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.856 -7.560 0.594 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.400 -5.336 -1.078 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.128 -6.677 -2.173 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.466 -6.652 -1.706 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.806 -8.019 -0.830 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.698 -7.185 1.059 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.578 -5.841 0.955 1.00 0.00 H new ATOM 0 HE ARG A 14 -10.597 -5.059 -0.747 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -10.505 -6.229 2.588 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -11.941 -5.318 3.067 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -12.439 -3.900 -0.123 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -13.031 -4.006 1.539 1.00 0.00 H new ATOM 288 N ARG A 15 -4.184 -8.036 -0.484 1.00 0.00 N ATOM 289 CA ARG A 15 -3.201 -8.905 -1.119 1.00 0.00 C ATOM 290 C ARG A 15 -3.373 -10.352 -0.657 1.00 0.00 C ATOM 291 O ARG A 15 -4.049 -11.145 -1.315 1.00 0.00 O ATOM 292 CB ARG A 15 -1.782 -8.410 -0.812 1.00 0.00 C ATOM 293 CG ARG A 15 -1.138 -7.629 -1.951 1.00 0.00 C ATOM 294 CD ARG A 15 -2.132 -6.714 -2.648 1.00 0.00 C ATOM 295 NE ARG A 15 -2.672 -7.321 -3.861 1.00 0.00 N ATOM 296 CZ ARG A 15 -3.255 -6.632 -4.839 1.00 0.00 C ATOM 297 NH1 ARG A 15 -3.378 -5.314 -4.752 1.00 0.00 N ATOM 298 NH2 ARG A 15 -3.715 -7.265 -5.910 1.00 0.00 N ATOM 0 H ARG A 15 -3.835 -7.524 0.326 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.360 -8.873 -2.197 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.813 -7.779 0.076 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.153 -9.267 -0.572 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.311 -7.036 -1.561 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.717 -8.326 -2.676 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.949 -6.478 -1.966 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.644 -5.772 -2.899 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.598 -8.333 -3.965 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.025 -4.822 -3.931 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.826 -4.793 -5.506 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.622 -8.278 -5.983 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.162 -6.739 -6.661 1.00 0.00 H new ATOM 312 N TYR A 16 -2.763 -10.690 0.478 1.00 0.00 N ATOM 313 CA TYR A 16 -2.850 -12.040 1.034 1.00 0.00 C ATOM 314 C TYR A 16 -2.651 -13.105 -0.042 1.00 0.00 C ATOM 315 O TYR A 16 -3.208 -14.200 0.044 1.00 0.00 O ATOM 316 CB TYR A 16 -4.197 -12.242 1.730 1.00 0.00 C ATOM 317 CG TYR A 16 -4.087 -12.938 3.068 1.00 0.00 C ATOM 318 CD1 TYR A 16 -3.100 -12.583 3.979 1.00 0.00 C ATOM 319 CD2 TYR A 16 -4.972 -13.950 3.420 1.00 0.00 C ATOM 320 CE1 TYR A 16 -2.996 -13.217 5.202 1.00 0.00 C ATOM 321 CE2 TYR A 16 -4.873 -14.589 4.642 1.00 0.00 C ATOM 322 CZ TYR A 16 -3.884 -14.219 5.529 1.00 0.00 C ATOM 323 OH TYR A 16 -3.782 -14.853 6.745 1.00 0.00 O ATOM 0 H TYR A 16 -2.201 -10.045 1.033 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.048 -12.148 1.765 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.672 -11.272 1.872 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.849 -12.824 1.079 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.402 -11.798 3.727 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.749 -14.242 2.729 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.223 -12.929 5.899 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.567 -15.375 4.901 1.00 0.00 H new ATOM 0 HH TYR A 16 -4.484 -15.533 6.819 1.00 0.00 H new ATOM 333 N ARG A 17 -1.852 -12.779 -1.054 1.00 0.00 N ATOM 334 CA ARG A 17 -1.581 -13.711 -2.142 1.00 0.00 C ATOM 335 C ARG A 17 -2.868 -14.105 -2.858 1.00 0.00 C ATOM 336 O ARG A 17 -3.489 -15.110 -2.450 1.00 0.00 O ATOM 337 CB ARG A 17 -0.881 -14.962 -1.605 1.00 0.00 C ATOM 338 CG ARG A 17 0.476 -14.683 -0.979 1.00 0.00 C ATOM 339 CD ARG A 17 1.402 -13.967 -1.950 1.00 0.00 C ATOM 340 NE ARG A 17 2.708 -13.693 -1.357 1.00 0.00 N ATOM 341 CZ ARG A 17 2.917 -12.772 -0.420 1.00 0.00 C ATOM 342 NH1 ARG A 17 1.911 -12.035 0.032 1.00 0.00 N ATOM 343 NH2 ARG A 17 4.137 -12.587 0.067 1.00 0.00 N ATOM 344 OXT ARG A 17 -3.247 -13.405 -3.821 1.00 0.00 O ATOM 0 H ARG A 17 -1.382 -11.878 -1.143 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.927 -13.213 -2.858 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.523 -15.436 -0.863 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.755 -15.675 -2.420 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.347 -14.076 -0.083 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.932 -15.621 -0.664 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.530 -14.576 -2.845 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.943 -13.030 -2.265 1.00 0.00 H new ATOM 0 HE ARG A 17 3.506 -14.239 -1.680 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.971 -12.173 -0.339 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.078 -11.330 0.751 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.914 -13.151 -0.277 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.298 -11.881 0.785 1.00 0.00 H new TER 358 ARG A 17