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 Set 1.1: A 1 LYS NZ :NH3+ -172:sc= 1.19 (180deg=0) USER MOD Set 1.2: A 7 TYR OH : rot -130:sc= 0.334 USER MOD Single : A 1 LYS N :NH3+ -162:sc= -2.59! (180deg=-3.69!) USER MOD Single : A 3 TYR OH : rot 64:sc= 0.136 USER MOD Single : A 8 TYR OH : rot 172:sc= -0.38 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 -3.591 2.038 2.381 1.00 0.00 N ATOM 2 CA LYS A 1 -3.288 2.985 1.270 1.00 0.00 C ATOM 3 C LYS A 1 -4.175 2.683 0.043 1.00 0.00 C ATOM 4 O LYS A 1 -5.346 2.426 0.215 1.00 0.00 O ATOM 5 CB LYS A 1 -1.777 2.935 0.945 1.00 0.00 C ATOM 6 CG LYS A 1 -0.939 2.066 1.876 1.00 0.00 C ATOM 7 CD LYS A 1 -0.680 2.758 3.206 1.00 0.00 C ATOM 8 CE LYS A 1 0.689 2.402 3.763 1.00 0.00 C ATOM 9 NZ LYS A 1 1.411 3.601 4.272 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.229 2.425 3.276 1.00 0.00 H new ATOM 0 H2 LYS A 1 -4.620 1.905 2.453 1.00 0.00 H new ATOM 0 H3 LYS A 1 -3.136 1.123 2.191 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.523 4.004 1.577 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.653 2.570 -0.075 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -1.383 3.951 0.970 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.452 1.120 2.051 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.011 1.830 1.397 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.751 3.838 3.075 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.451 2.472 3.922 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.576 1.677 4.569 1.00 0.00 H new ATOM 0 HE3 LYS A 1 1.284 1.923 2.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 2.387 3.340 4.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.423 4.337 3.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.927 3.965 5.118 1.00 0.00 H new ATOM 25 N TRP A 2 -3.620 2.721 -1.180 1.00 0.00 N ATOM 26 CA TRP A 2 -4.370 2.467 -2.433 1.00 0.00 C ATOM 27 C TRP A 2 -5.381 3.588 -2.780 1.00 0.00 C ATOM 28 O TRP A 2 -5.850 3.658 -3.916 1.00 0.00 O ATOM 29 CB TRP A 2 -5.032 1.071 -2.491 1.00 0.00 C ATOM 30 CG TRP A 2 -5.963 0.752 -1.372 1.00 0.00 C ATOM 31 CD1 TRP A 2 -5.718 -0.061 -0.308 1.00 0.00 C ATOM 32 CD2 TRP A 2 -7.302 1.218 -1.225 1.00 0.00 C ATOM 33 NE1 TRP A 2 -6.802 -0.072 0.535 1.00 0.00 N ATOM 34 CE2 TRP A 2 -7.795 0.694 -0.017 1.00 0.00 C ATOM 35 CE3 TRP A 2 -8.122 2.047 -1.989 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -9.081 0.975 0.442 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -9.394 2.323 -1.536 1.00 0.00 C ATOM 38 CH2 TRP A 2 -9.865 1.789 -0.329 1.00 0.00 C ATOM 0 H TRP A 2 -2.633 2.929 -1.334 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.605 2.477 -3.210 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.579 0.987 -3.430 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.246 0.316 -2.512 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -4.805 -0.616 -0.150 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.859 -0.568 1.424 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -7.767 2.465 -2.919 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -9.445 0.565 1.372 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -10.039 2.962 -2.121 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -10.867 2.025 -0.001 1.00 0.00 H new ATOM 49 N TYR A 3 -5.693 4.481 -1.829 1.00 0.00 N ATOM 50 CA TYR A 3 -6.610 5.598 -2.075 1.00 0.00 C ATOM 51 C TYR A 3 -6.128 6.867 -1.366 1.00 0.00 C ATOM 52 O TYR A 3 -5.534 7.743 -1.992 1.00 0.00 O ATOM 53 CB TYR A 3 -8.039 5.240 -1.641 1.00 0.00 C ATOM 54 CG TYR A 3 -8.167 4.730 -0.216 1.00 0.00 C ATOM 55 CD1 TYR A 3 -7.368 3.700 0.231 1.00 0.00 C ATOM 56 CD2 TYR A 3 -9.081 5.278 0.676 1.00 0.00 C ATOM 57 CE1 TYR A 3 -7.453 3.211 1.517 1.00 0.00 C ATOM 58 CE2 TYR A 3 -9.181 4.802 1.974 1.00 0.00 C ATOM 59 CZ TYR A 3 -8.364 3.768 2.391 1.00 0.00 C ATOM 60 OH TYR A 3 -8.460 3.292 3.677 1.00 0.00 O ATOM 0 H TYR A 3 -5.321 4.449 -0.880 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.621 5.793 -3.147 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.669 6.123 -1.753 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.430 4.481 -2.319 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.652 3.262 -0.448 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.722 6.085 0.354 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.814 2.401 1.837 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.895 5.238 2.657 1.00 0.00 H new ATOM 0 HH TYR A 3 -7.616 3.452 4.149 1.00 0.00 H new ATOM 70 N PHE A 4 -6.382 6.957 -0.063 1.00 0.00 N ATOM 71 CA PHE A 4 -5.970 8.108 0.737 1.00 0.00 C ATOM 72 C PHE A 4 -4.447 8.200 0.802 1.00 0.00 C ATOM 73 O PHE A 4 -3.851 8.054 1.868 1.00 0.00 O ATOM 74 CB PHE A 4 -6.550 8.003 2.156 1.00 0.00 C ATOM 75 CG PHE A 4 -5.962 6.893 2.997 1.00 0.00 C ATOM 76 CD1 PHE A 4 -5.980 5.577 2.558 1.00 0.00 C ATOM 77 CD2 PHE A 4 -5.403 7.166 4.236 1.00 0.00 C ATOM 78 CE1 PHE A 4 -5.456 4.556 3.331 1.00 0.00 C ATOM 79 CE2 PHE A 4 -4.873 6.152 5.014 1.00 0.00 C ATOM 80 CZ PHE A 4 -4.902 4.846 4.562 1.00 0.00 C ATOM 0 H PHE A 4 -6.876 6.239 0.466 1.00 0.00 H new ATOM 0 HA PHE A 4 -6.353 9.011 0.262 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -6.393 8.952 2.669 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -7.627 7.854 2.084 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -6.411 5.345 1.595 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.381 8.183 4.599 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.480 3.537 2.973 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.436 6.381 5.975 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.492 4.054 5.171 1.00 0.00 H new ATOM 90 N ARG A 5 -3.818 8.421 -0.348 1.00 0.00 N ATOM 91 CA ARG A 5 -2.362 8.502 -0.411 1.00 0.00 C ATOM 92 C ARG A 5 -1.861 8.534 -1.849 1.00 0.00 C ATOM 93 O ARG A 5 -0.986 9.326 -2.200 1.00 0.00 O ATOM 94 CB ARG A 5 -1.754 7.280 0.277 1.00 0.00 C ATOM 95 CG ARG A 5 -2.475 5.977 -0.056 1.00 0.00 C ATOM 96 CD ARG A 5 -1.827 5.267 -1.237 1.00 0.00 C ATOM 97 NE ARG A 5 -2.765 5.038 -2.335 1.00 0.00 N ATOM 98 CZ ARG A 5 -2.452 4.377 -3.443 1.00 0.00 C ATOM 99 NH1 ARG A 5 -1.321 3.704 -3.517 1.00 0.00 N ATOM 100 NH2 ARG A 5 -3.292 4.357 -4.471 1.00 0.00 N ATOM 0 H ARG A 5 -4.289 8.547 -1.244 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.063 9.424 0.087 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.707 7.192 -0.013 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.774 7.432 1.356 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.464 5.321 0.815 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.520 6.186 -0.285 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.988 5.861 -1.598 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.421 4.311 -0.905 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.712 5.406 -2.245 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.683 3.690 -2.721 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.084 3.197 -4.370 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.182 4.851 -4.412 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.047 3.848 -5.320 1.00 0.00 H new ATOM 114 N VAL A 6 -2.405 7.631 -2.657 1.00 0.00 N ATOM 115 CA VAL A 6 -2.019 7.477 -4.061 1.00 0.00 C ATOM 116 C VAL A 6 -0.513 7.710 -4.238 1.00 0.00 C ATOM 117 O VAL A 6 -0.069 8.708 -4.803 1.00 0.00 O ATOM 118 CB VAL A 6 -2.850 8.378 -5.001 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.246 9.663 -4.303 1.00 0.00 C ATOM 120 CG2 VAL A 6 -2.112 8.647 -6.305 1.00 0.00 C ATOM 0 H VAL A 6 -3.131 6.980 -2.358 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.239 6.449 -4.348 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.767 7.846 -5.257 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.830 10.282 -4.984 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.844 9.429 -3.422 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.349 10.204 -4.000 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.723 9.284 -6.944 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.167 9.147 -6.092 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.916 7.703 -6.814 1.00 0.00 H new ATOM 130 N TYR A 7 0.254 6.765 -3.711 1.00 0.00 N ATOM 131 CA TYR A 7 1.707 6.813 -3.754 1.00 0.00 C ATOM 132 C TYR A 7 2.309 5.407 -3.733 1.00 0.00 C ATOM 133 O TYR A 7 3.498 5.236 -3.458 1.00 0.00 O ATOM 134 CB TYR A 7 2.208 7.600 -2.542 1.00 0.00 C ATOM 135 CG TYR A 7 1.833 7.000 -1.189 1.00 0.00 C ATOM 136 CD1 TYR A 7 1.193 5.763 -1.078 1.00 0.00 C ATOM 137 CD2 TYR A 7 2.126 7.681 -0.012 1.00 0.00 C ATOM 138 CE1 TYR A 7 0.860 5.232 0.153 1.00 0.00 C ATOM 139 CE2 TYR A 7 1.796 7.155 1.223 1.00 0.00 C ATOM 140 CZ TYR A 7 1.164 5.931 1.301 1.00 0.00 C ATOM 141 OH TYR A 7 0.835 5.407 2.530 1.00 0.00 O ATOM 0 H TYR A 7 -0.117 5.940 -3.240 1.00 0.00 H new ATOM 0 HA TYR A 7 2.015 7.298 -4.680 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.294 7.678 -2.601 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.812 8.614 -2.596 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.953 5.210 -1.974 1.00 0.00 H new ATOM 0 HD2 TYR A 7 2.621 8.639 -0.064 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.364 4.275 0.215 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.032 7.701 2.125 1.00 0.00 H new ATOM 0 HH TYR A 7 0.362 6.083 3.058 1.00 0.00 H new ATOM 151 N TYR A 8 1.469 4.400 -3.959 1.00 0.00 N ATOM 152 CA TYR A 8 1.903 3.013 -3.898 1.00 0.00 C ATOM 153 C TYR A 8 0.939 2.093 -4.654 1.00 0.00 C ATOM 154 O TYR A 8 0.011 2.560 -5.312 1.00 0.00 O ATOM 155 CB TYR A 8 1.940 2.633 -2.423 1.00 0.00 C ATOM 156 CG TYR A 8 2.378 1.215 -2.138 1.00 0.00 C ATOM 157 CD1 TYR A 8 3.688 0.819 -2.368 1.00 0.00 C ATOM 158 CD2 TYR A 8 1.481 0.270 -1.642 1.00 0.00 C ATOM 159 CE1 TYR A 8 4.098 -0.475 -2.113 1.00 0.00 C ATOM 160 CE2 TYR A 8 1.886 -1.023 -1.386 1.00 0.00 C ATOM 161 CZ TYR A 8 3.193 -1.392 -1.622 1.00 0.00 C ATOM 162 OH TYR A 8 3.597 -2.683 -1.366 1.00 0.00 O ATOM 0 H TYR A 8 0.482 4.522 -4.186 1.00 0.00 H new ATOM 0 HA TYR A 8 2.881 2.901 -4.366 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.613 3.316 -1.904 1.00 0.00 H new ATOM 0 HB3 TYR A 8 0.946 2.782 -2.000 1.00 0.00 H new ATOM 0 HD1 TYR A 8 4.399 1.535 -2.753 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.456 0.554 -1.456 1.00 0.00 H new ATOM 0 HE1 TYR A 8 5.121 -0.767 -2.297 1.00 0.00 H new ATOM 0 HE2 TYR A 8 1.181 -1.745 -1.001 1.00 0.00 H new ATOM 0 HH TYR A 8 2.879 -3.165 -0.906 1.00 0.00 H new ATOM 172 N ARG A 9 1.156 0.785 -4.546 1.00 0.00 N ATOM 173 CA ARG A 9 0.301 -0.193 -5.200 1.00 0.00 C ATOM 174 C ARG A 9 0.730 -1.612 -4.833 1.00 0.00 C ATOM 175 O ARG A 9 1.305 -2.329 -5.650 1.00 0.00 O ATOM 176 CB ARG A 9 0.343 -0.002 -6.715 1.00 0.00 C ATOM 177 CG ARG A 9 1.736 0.316 -7.245 1.00 0.00 C ATOM 178 CD ARG A 9 2.202 -0.716 -8.261 1.00 0.00 C ATOM 179 NE ARG A 9 2.327 -0.146 -9.600 1.00 0.00 N ATOM 180 CZ ARG A 9 3.211 0.793 -9.924 1.00 0.00 C ATOM 181 NH1 ARG A 9 4.052 1.266 -9.013 1.00 0.00 N ATOM 182 NH2 ARG A 9 3.256 1.260 -11.165 1.00 0.00 N ATOM 0 H ARG A 9 1.922 0.379 -4.008 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.722 -0.043 -4.856 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.024 -0.907 -7.198 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.336 0.805 -6.991 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.733 1.304 -7.705 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.441 0.353 -6.415 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.164 -1.124 -7.949 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.496 -1.546 -8.285 1.00 0.00 H new ATOM 0 HE ARG A 9 1.700 -0.488 -10.328 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.023 0.909 -8.058 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.728 1.986 -9.268 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.613 0.899 -11.869 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.934 1.980 -11.415 1.00 0.00 H new ATOM 196 N GLY A 10 0.452 -2.002 -3.591 1.00 0.00 N ATOM 197 CA GLY A 10 0.825 -3.331 -3.128 1.00 0.00 C ATOM 198 C GLY A 10 -0.056 -3.866 -2.004 1.00 0.00 C ATOM 199 O GLY A 10 -0.104 -5.077 -1.783 1.00 0.00 O ATOM 0 H GLY A 10 -0.023 -1.424 -2.898 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.783 -4.023 -3.969 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.860 -3.308 -2.785 1.00 0.00 H new ATOM 203 N ILE A 11 -0.744 -2.972 -1.285 1.00 0.00 N ATOM 204 CA ILE A 11 -1.620 -3.359 -0.174 1.00 0.00 C ATOM 205 C ILE A 11 -2.328 -4.685 -0.438 1.00 0.00 C ATOM 206 O ILE A 11 -2.007 -5.716 0.152 1.00 0.00 O ATOM 207 CB ILE A 11 -2.699 -2.279 0.084 1.00 0.00 C ATOM 208 CG1 ILE A 11 -2.061 -0.994 0.603 1.00 0.00 C ATOM 209 CG2 ILE A 11 -3.750 -2.783 1.068 1.00 0.00 C ATOM 210 CD1 ILE A 11 -2.594 0.242 -0.078 1.00 0.00 C ATOM 0 H ILE A 11 -0.710 -1.967 -1.455 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.976 -3.465 0.699 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.192 -2.064 -0.864 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.235 -0.915 1.676 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.982 -1.046 0.458 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.497 -2.006 1.233 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.234 -3.671 0.661 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.272 -3.033 2.015 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.103 1.124 0.333 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.396 0.182 -1.148 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.669 0.314 0.089 1.00 0.00 H new ATOM 222 N TYR A 12 -3.310 -4.620 -1.319 1.00 0.00 N ATOM 223 CA TYR A 12 -4.124 -5.766 -1.690 1.00 0.00 C ATOM 224 C TYR A 12 -5.326 -5.272 -2.485 1.00 0.00 C ATOM 225 O TYR A 12 -5.855 -5.977 -3.342 1.00 0.00 O ATOM 226 CB TYR A 12 -4.570 -6.539 -0.437 1.00 0.00 C ATOM 227 CG TYR A 12 -5.960 -7.148 -0.524 1.00 0.00 C ATOM 228 CD1 TYR A 12 -6.337 -7.933 -1.608 1.00 0.00 C ATOM 229 CD2 TYR A 12 -6.891 -6.936 0.486 1.00 0.00 C ATOM 230 CE1 TYR A 12 -7.600 -8.486 -1.685 1.00 0.00 C ATOM 231 CE2 TYR A 12 -8.157 -7.488 0.415 1.00 0.00 C ATOM 232 CZ TYR A 12 -8.506 -8.260 -0.670 1.00 0.00 C ATOM 233 OH TYR A 12 -9.765 -8.810 -0.743 1.00 0.00 O ATOM 0 H TYR A 12 -3.569 -3.760 -1.803 1.00 0.00 H new ATOM 0 HA TYR A 12 -3.541 -6.451 -2.305 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -3.851 -7.335 -0.244 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -4.537 -5.865 0.419 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -5.630 -8.113 -2.404 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -6.622 -6.331 1.339 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.877 -9.092 -2.535 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -8.869 -7.314 1.208 1.00 0.00 H new ATOM 0 HH TYR A 12 -10.279 -8.556 0.052 1.00 0.00 H new ATOM 243 N TYR A 13 -5.740 -4.036 -2.191 1.00 0.00 N ATOM 244 CA TYR A 13 -6.865 -3.412 -2.870 1.00 0.00 C ATOM 245 C TYR A 13 -6.835 -3.727 -4.361 1.00 0.00 C ATOM 246 O TYR A 13 -7.871 -3.924 -4.993 1.00 0.00 O ATOM 247 CB TYR A 13 -6.832 -1.894 -2.646 1.00 0.00 C ATOM 248 CG TYR A 13 -6.707 -1.075 -3.917 1.00 0.00 C ATOM 249 CD1 TYR A 13 -5.503 -1.015 -4.610 1.00 0.00 C ATOM 250 CD2 TYR A 13 -7.790 -0.363 -4.421 1.00 0.00 C ATOM 251 CE1 TYR A 13 -5.381 -0.271 -5.767 1.00 0.00 C ATOM 252 CE2 TYR A 13 -7.674 0.383 -5.579 1.00 0.00 C ATOM 253 CZ TYR A 13 -6.470 0.426 -6.248 1.00 0.00 C ATOM 254 OH TYR A 13 -6.351 1.169 -7.401 1.00 0.00 O ATOM 0 H TYR A 13 -5.304 -3.449 -1.480 1.00 0.00 H new ATOM 0 HA TYR A 13 -7.790 -3.813 -2.455 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.742 -1.596 -2.124 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.995 -1.654 -1.990 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.648 -1.560 -4.237 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.736 -0.393 -3.900 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.438 -0.235 -6.292 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.524 0.930 -5.958 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.209 1.597 -7.604 1.00 0.00 H new ATOM 264 N ARG A 14 -5.631 -3.752 -4.911 1.00 0.00 N ATOM 265 CA ARG A 14 -5.448 -4.024 -6.333 1.00 0.00 C ATOM 266 C ARG A 14 -5.860 -5.451 -6.692 1.00 0.00 C ATOM 267 O ARG A 14 -6.475 -5.681 -7.734 1.00 0.00 O ATOM 268 CB ARG A 14 -3.995 -3.774 -6.746 1.00 0.00 C ATOM 269 CG ARG A 14 -2.988 -4.641 -6.007 1.00 0.00 C ATOM 270 CD ARG A 14 -1.643 -4.657 -6.715 1.00 0.00 C ATOM 271 NE ARG A 14 -1.783 -4.914 -8.146 1.00 0.00 N ATOM 272 CZ ARG A 14 -2.114 -6.096 -8.658 1.00 0.00 C ATOM 273 NH1 ARG A 14 -2.336 -7.135 -7.863 1.00 0.00 N ATOM 274 NH2 ARG A 14 -2.227 -6.239 -9.972 1.00 0.00 N ATOM 0 H ARG A 14 -4.765 -3.588 -4.397 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.096 -3.341 -6.882 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.896 -3.951 -7.817 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.753 -2.725 -6.573 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -2.861 -4.268 -4.991 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.371 -5.658 -5.928 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.143 -3.700 -6.565 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.007 -5.422 -6.269 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.617 -4.141 -8.791 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.253 -7.030 -6.852 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.589 -8.038 -8.263 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.060 -5.443 -10.588 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.481 -7.145 -10.366 1.00 0.00 H new ATOM 288 N ARG A 15 -5.532 -6.407 -5.827 1.00 0.00 N ATOM 289 CA ARG A 15 -5.892 -7.803 -6.072 1.00 0.00 C ATOM 290 C ARG A 15 -7.401 -8.001 -5.944 1.00 0.00 C ATOM 291 O ARG A 15 -7.933 -9.044 -6.325 1.00 0.00 O ATOM 292 CB ARG A 15 -5.171 -8.751 -5.103 1.00 0.00 C ATOM 293 CG ARG A 15 -3.897 -8.185 -4.499 1.00 0.00 C ATOM 294 CD ARG A 15 -2.936 -9.289 -4.085 1.00 0.00 C ATOM 295 NE ARG A 15 -2.448 -9.109 -2.719 1.00 0.00 N ATOM 296 CZ ARG A 15 -1.901 -10.081 -1.992 1.00 0.00 C ATOM 297 NH1 ARG A 15 -1.766 -11.303 -2.497 1.00 0.00 N ATOM 298 NH2 ARG A 15 -1.486 -9.831 -0.758 1.00 0.00 N ATOM 0 H ARG A 15 -5.023 -6.245 -4.958 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.578 -8.042 -7.088 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.855 -9.014 -4.296 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.929 -9.674 -5.630 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.410 -7.530 -5.222 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.145 -7.573 -3.632 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.436 -10.254 -4.167 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.090 -9.309 -4.772 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.531 -8.184 -2.298 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.082 -11.500 -3.446 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.346 -12.044 -1.935 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.586 -8.895 -0.366 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.067 -10.575 -0.200 1.00 0.00 H new ATOM 312 N TYR A 16 -8.080 -6.995 -5.397 1.00 0.00 N ATOM 313 CA TYR A 16 -9.525 -7.050 -5.208 1.00 0.00 C ATOM 314 C TYR A 16 -10.236 -7.542 -6.469 1.00 0.00 C ATOM 315 O TYR A 16 -9.620 -7.688 -7.525 1.00 0.00 O ATOM 316 CB TYR A 16 -10.048 -5.666 -4.807 1.00 0.00 C ATOM 317 CG TYR A 16 -10.296 -4.731 -5.974 1.00 0.00 C ATOM 318 CD1 TYR A 16 -9.447 -4.719 -7.074 1.00 0.00 C ATOM 319 CD2 TYR A 16 -11.378 -3.860 -5.970 1.00 0.00 C ATOM 320 CE1 TYR A 16 -9.671 -3.867 -8.139 1.00 0.00 C ATOM 321 CE2 TYR A 16 -11.608 -3.005 -7.032 1.00 0.00 C ATOM 322 CZ TYR A 16 -10.752 -3.012 -8.113 1.00 0.00 C ATOM 323 OH TYR A 16 -10.978 -2.162 -9.172 1.00 0.00 O ATOM 0 H TYR A 16 -7.648 -6.128 -5.076 1.00 0.00 H new ATOM 0 HA TYR A 16 -9.738 -7.762 -4.411 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -10.977 -5.789 -4.251 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -9.331 -5.201 -4.130 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -8.598 -5.386 -7.097 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -12.050 -3.850 -5.124 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.003 -3.871 -8.987 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.455 -2.335 -7.015 1.00 0.00 H new ATOM 0 HH TYR A 16 -11.780 -1.627 -8.997 1.00 0.00 H new