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+ 168:sc= -0.631 (180deg=-0.92) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 19:sc= -0.31! 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 136:sc= -1.29! USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.347 -9.614 5.764 1.00 0.00 N ATOM 2 CA LYS A 1 -3.622 -8.856 5.649 1.00 0.00 C ATOM 3 C LYS A 1 -3.365 -7.400 5.287 1.00 0.00 C ATOM 4 O LYS A 1 -3.600 -6.494 6.086 1.00 0.00 O ATOM 5 CB LYS A 1 -4.382 -8.949 6.977 1.00 0.00 C ATOM 6 CG LYS A 1 -3.485 -9.137 8.194 1.00 0.00 C ATOM 7 CD LYS A 1 -2.619 -7.912 8.449 1.00 0.00 C ATOM 8 CE LYS A 1 -1.436 -8.240 9.348 1.00 0.00 C ATOM 9 NZ LYS A 1 -0.137 -8.079 8.639 1.00 0.00 N ATOM 0 H1 LYS A 1 -2.531 -10.538 6.205 1.00 0.00 H new ATOM 0 H2 LYS A 1 -1.941 -9.757 4.817 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.676 -9.078 6.351 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.222 -9.293 4.851 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.972 -8.042 7.110 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.084 -9.781 6.924 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.100 -9.337 9.072 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -2.848 -10.009 8.045 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.257 -7.518 7.500 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.221 -7.129 8.910 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.454 -7.591 10.223 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.528 -9.264 9.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 0.643 -8.312 9.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.108 -8.717 7.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -0.037 -7.095 8.317 1.00 0.00 H new ATOM 25 N TRP A 2 -2.872 -7.190 4.073 1.00 0.00 N ATOM 26 CA TRP A 2 -2.564 -5.869 3.581 1.00 0.00 C ATOM 27 C TRP A 2 -3.832 -5.062 3.276 1.00 0.00 C ATOM 28 O TRP A 2 -4.877 -5.263 3.896 1.00 0.00 O ATOM 29 CB TRP A 2 -1.722 -6.040 2.326 1.00 0.00 C ATOM 30 CG TRP A 2 -2.521 -6.381 1.120 1.00 0.00 C ATOM 31 CD1 TRP A 2 -3.735 -6.988 1.077 1.00 0.00 C ATOM 32 CD2 TRP A 2 -2.147 -6.125 -0.220 1.00 0.00 C ATOM 33 NE1 TRP A 2 -4.142 -7.115 -0.222 1.00 0.00 N ATOM 34 CE2 TRP A 2 -3.178 -6.591 -1.044 1.00 0.00 C ATOM 35 CE3 TRP A 2 -1.034 -5.539 -0.790 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -3.124 -6.484 -2.432 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -0.968 -5.428 -2.165 1.00 0.00 C ATOM 38 CH2 TRP A 2 -2.011 -5.899 -2.976 1.00 0.00 C ATOM 0 H TRP A 2 -2.677 -7.937 3.407 1.00 0.00 H new ATOM 0 HA TRP A 2 -2.021 -5.309 4.343 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.171 -5.118 2.139 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.984 -6.823 2.497 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -4.295 -7.320 1.939 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.021 -7.532 -0.530 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.228 -5.173 -0.171 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.928 -6.848 -3.055 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.102 -4.973 -2.622 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.935 -5.799 -4.049 1.00 0.00 H new ATOM 49 N TYR A 3 -3.725 -4.156 2.304 1.00 0.00 N ATOM 50 CA TYR A 3 -4.841 -3.318 1.886 1.00 0.00 C ATOM 51 C TYR A 3 -5.212 -3.609 0.438 1.00 0.00 C ATOM 52 O TYR A 3 -6.168 -4.336 0.171 1.00 0.00 O ATOM 53 CB TYR A 3 -4.500 -1.829 2.062 1.00 0.00 C ATOM 54 CG TYR A 3 -3.024 -1.507 1.925 1.00 0.00 C ATOM 55 CD1 TYR A 3 -2.098 -1.984 2.844 1.00 0.00 C ATOM 56 CD2 TYR A 3 -2.559 -0.732 0.869 1.00 0.00 C ATOM 57 CE1 TYR A 3 -0.752 -1.700 2.713 1.00 0.00 C ATOM 58 CE2 TYR A 3 -1.217 -0.446 0.730 1.00 0.00 C ATOM 59 CZ TYR A 3 -0.318 -0.933 1.654 1.00 0.00 C ATOM 60 OH TYR A 3 1.021 -0.655 1.514 1.00 0.00 O ATOM 0 H TYR A 3 -2.862 -3.985 1.787 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.698 -3.551 2.519 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.056 -1.251 1.324 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.841 -1.504 3.045 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -2.435 -2.587 3.674 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.261 -0.347 0.144 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.044 -2.077 3.437 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -0.873 0.156 -0.098 1.00 0.00 H new ATOM 0 HH TYR A 3 1.545 -1.296 2.038 1.00 0.00 H new ATOM 70 N PHE A 4 -4.453 -3.024 -0.480 1.00 0.00 N ATOM 71 CA PHE A 4 -4.672 -3.176 -1.920 1.00 0.00 C ATOM 72 C PHE A 4 -4.015 -2.013 -2.657 1.00 0.00 C ATOM 73 O PHE A 4 -3.323 -2.193 -3.660 1.00 0.00 O ATOM 74 CB PHE A 4 -6.171 -3.178 -2.251 1.00 0.00 C ATOM 75 CG PHE A 4 -6.847 -1.866 -1.958 1.00 0.00 C ATOM 76 CD1 PHE A 4 -6.938 -1.382 -0.658 1.00 0.00 C ATOM 77 CD2 PHE A 4 -7.383 -1.107 -2.985 1.00 0.00 C ATOM 78 CE1 PHE A 4 -7.548 -0.180 -0.392 1.00 0.00 C ATOM 79 CE2 PHE A 4 -7.994 0.103 -2.725 1.00 0.00 C ATOM 80 CZ PHE A 4 -8.078 0.571 -1.425 1.00 0.00 C ATOM 0 H PHE A 4 -3.661 -2.425 -0.248 1.00 0.00 H new ATOM 0 HA PHE A 4 -4.237 -4.125 -2.232 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -6.303 -3.419 -3.306 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -6.661 -3.967 -1.680 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -6.523 -1.959 0.155 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -7.322 -1.466 -4.002 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -7.614 0.179 0.625 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -8.407 0.685 -3.536 1.00 0.00 H new ATOM 0 HZ PHE A 4 -8.555 1.518 -1.219 1.00 0.00 H new ATOM 90 N ARG A 5 -4.260 -0.820 -2.133 1.00 0.00 N ATOM 91 CA ARG A 5 -3.742 0.421 -2.681 1.00 0.00 C ATOM 92 C ARG A 5 -3.621 1.435 -1.559 1.00 0.00 C ATOM 93 O ARG A 5 -2.524 1.792 -1.133 1.00 0.00 O ATOM 94 CB ARG A 5 -4.698 0.990 -3.732 1.00 0.00 C ATOM 95 CG ARG A 5 -4.459 0.496 -5.148 1.00 0.00 C ATOM 96 CD ARG A 5 -5.093 -0.864 -5.392 1.00 0.00 C ATOM 97 NE ARG A 5 -4.173 -1.788 -6.052 1.00 0.00 N ATOM 98 CZ ARG A 5 -4.493 -3.035 -6.395 1.00 0.00 C ATOM 99 NH1 ARG A 5 -5.705 -3.512 -6.141 1.00 0.00 N ATOM 100 NH2 ARG A 5 -3.596 -3.807 -6.995 1.00 0.00 N ATOM 0 H ARG A 5 -4.835 -0.688 -1.301 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.775 0.222 -3.143 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.720 0.743 -3.444 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.619 2.077 -3.724 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.865 1.218 -5.857 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.387 0.435 -5.334 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.414 -1.290 -4.441 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.986 -0.743 -6.005 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.231 -1.459 -6.262 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.399 -2.923 -5.680 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.943 -4.468 -6.406 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.663 -3.446 -7.193 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.839 -4.762 -7.258 1.00 0.00 H new ATOM 114 N VAL A 6 -4.784 1.882 -1.087 1.00 0.00 N ATOM 115 CA VAL A 6 -4.869 2.851 -0.009 1.00 0.00 C ATOM 116 C VAL A 6 -4.028 4.073 -0.323 1.00 0.00 C ATOM 117 O VAL A 6 -4.542 5.044 -0.866 1.00 0.00 O ATOM 118 CB VAL A 6 -4.484 2.197 1.345 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.101 3.227 2.402 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.632 1.339 1.848 1.00 0.00 C ATOM 0 H VAL A 6 -5.690 1.579 -1.445 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.901 3.190 0.083 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.606 1.576 1.168 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.841 2.717 3.329 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.245 3.805 2.053 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.943 3.896 2.580 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.356 0.883 2.799 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.517 1.960 1.987 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.848 0.557 1.120 1.00 0.00 H new ATOM 130 N TYR A 7 -2.745 4.009 -0.016 1.00 0.00 N ATOM 131 CA TYR A 7 -1.815 5.111 -0.291 1.00 0.00 C ATOM 132 C TYR A 7 -2.405 6.476 0.107 1.00 0.00 C ATOM 133 O TYR A 7 -1.893 7.158 0.994 1.00 0.00 O ATOM 134 CB TYR A 7 -1.420 5.056 -1.782 1.00 0.00 C ATOM 135 CG TYR A 7 -1.628 6.332 -2.571 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.880 6.654 -3.083 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.570 7.203 -2.818 1.00 0.00 C ATOM 138 CE1 TYR A 7 -3.075 7.809 -3.815 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.757 8.359 -3.552 1.00 0.00 C ATOM 140 CZ TYR A 7 -2.011 8.657 -4.048 1.00 0.00 C ATOM 141 OH TYR A 7 -2.202 9.806 -4.779 1.00 0.00 O ATOM 0 H TYR A 7 -2.311 3.200 0.429 1.00 0.00 H new ATOM 0 HA TYR A 7 -0.920 4.993 0.321 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.368 4.778 -1.849 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.991 4.260 -2.260 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.713 5.990 -2.905 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.411 6.972 -2.430 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.054 8.047 -4.203 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.073 9.025 -3.737 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.354 10.293 -4.851 1.00 0.00 H new ATOM 151 N TYR A 8 -3.491 6.838 -0.550 1.00 0.00 N ATOM 152 CA TYR A 8 -4.216 8.085 -0.311 1.00 0.00 C ATOM 153 C TYR A 8 -3.282 9.261 -0.063 1.00 0.00 C ATOM 154 O TYR A 8 -2.935 9.556 1.073 1.00 0.00 O ATOM 155 CB TYR A 8 -5.155 7.907 0.876 1.00 0.00 C ATOM 156 CG TYR A 8 -4.431 7.619 2.172 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.135 6.318 2.539 1.00 0.00 C ATOM 158 CD2 TYR A 8 -4.038 8.647 3.019 1.00 0.00 C ATOM 159 CE1 TYR A 8 -3.467 6.043 3.717 1.00 0.00 C ATOM 160 CE2 TYR A 8 -3.369 8.387 4.194 1.00 0.00 C ATOM 161 CZ TYR A 8 -3.085 7.081 4.543 1.00 0.00 C ATOM 162 OH TYR A 8 -2.418 6.814 5.717 1.00 0.00 O ATOM 0 H TYR A 8 -3.908 6.264 -1.283 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.787 8.313 -1.211 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.754 8.810 0.995 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.846 7.091 0.665 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.431 5.504 1.894 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.261 9.669 2.751 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.245 5.022 3.990 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.068 9.199 4.839 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.221 7.655 6.180 1.00 0.00 H new ATOM 172 N ARG A 9 -2.856 9.922 -1.136 1.00 0.00 N ATOM 173 CA ARG A 9 -1.944 11.057 -1.019 1.00 0.00 C ATOM 174 C ARG A 9 -0.856 10.741 -0.008 1.00 0.00 C ATOM 175 O ARG A 9 -0.305 11.628 0.643 1.00 0.00 O ATOM 176 CB ARG A 9 -2.711 12.324 -0.609 1.00 0.00 C ATOM 177 CG ARG A 9 -2.891 12.500 0.898 1.00 0.00 C ATOM 178 CD ARG A 9 -4.100 13.366 1.215 1.00 0.00 C ATOM 179 NE ARG A 9 -5.272 12.564 1.556 1.00 0.00 N ATOM 180 CZ ARG A 9 -5.456 11.985 2.740 1.00 0.00 C ATOM 181 NH1 ARG A 9 -4.548 12.115 3.697 1.00 0.00 N ATOM 182 NH2 ARG A 9 -6.552 11.274 2.968 1.00 0.00 N ATOM 0 H ARG A 9 -3.126 9.693 -2.093 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.481 11.240 -1.989 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.186 13.194 -1.003 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.694 12.306 -1.079 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.007 11.524 1.368 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.995 12.954 1.322 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.862 14.031 2.045 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.330 13.997 0.356 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.992 12.440 0.844 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.703 12.661 3.528 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.694 11.669 4.603 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.254 11.171 2.236 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.693 10.830 3.876 1.00 0.00 H new ATOM 196 N GLY A 10 -0.579 9.453 0.125 1.00 0.00 N ATOM 197 CA GLY A 10 0.405 9.001 1.058 1.00 0.00 C ATOM 198 C GLY A 10 1.672 8.561 0.369 1.00 0.00 C ATOM 199 O GLY A 10 2.543 9.384 0.089 1.00 0.00 O ATOM 0 H GLY A 10 -1.031 8.711 -0.410 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.633 9.802 1.761 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.001 8.172 1.639 1.00 0.00 H new ATOM 203 N ILE A 11 1.769 7.267 0.065 1.00 0.00 N ATOM 204 CA ILE A 11 2.938 6.735 -0.626 1.00 0.00 C ATOM 205 C ILE A 11 2.935 5.193 -0.715 1.00 0.00 C ATOM 206 O ILE A 11 3.884 4.529 -0.317 1.00 0.00 O ATOM 207 CB ILE A 11 4.270 7.262 -0.003 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.390 7.223 -1.043 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.684 6.509 1.257 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.243 6.092 -2.031 1.00 0.00 C ATOM 0 H ILE A 11 1.055 6.573 0.286 1.00 0.00 H new ATOM 0 HA ILE A 11 2.876 7.107 -1.649 1.00 0.00 H new ATOM 0 HB ILE A 11 4.088 8.293 0.301 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.408 8.169 -1.584 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.348 7.129 -0.532 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.617 6.924 1.639 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.905 6.609 2.013 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.826 5.455 1.020 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.069 6.120 -2.742 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.254 5.141 -1.499 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.300 6.197 -2.567 1.00 0.00 H new ATOM 222 N TYR A 12 1.873 4.651 -1.303 1.00 0.00 N ATOM 223 CA TYR A 12 1.718 3.206 -1.527 1.00 0.00 C ATOM 224 C TYR A 12 2.082 2.338 -0.330 1.00 0.00 C ATOM 225 O TYR A 12 1.203 1.752 0.303 1.00 0.00 O ATOM 226 CB TYR A 12 2.538 2.795 -2.743 1.00 0.00 C ATOM 227 CG TYR A 12 1.974 3.286 -4.061 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.606 3.454 -4.243 1.00 0.00 C ATOM 229 CD2 TYR A 12 2.817 3.585 -5.124 1.00 0.00 C ATOM 230 CE1 TYR A 12 0.096 3.904 -5.444 1.00 0.00 C ATOM 231 CE2 TYR A 12 2.313 4.036 -6.329 1.00 0.00 C ATOM 232 CZ TYR A 12 0.953 4.195 -6.484 1.00 0.00 C ATOM 233 OH TYR A 12 0.448 4.644 -7.682 1.00 0.00 O ATOM 0 H TYR A 12 1.085 5.202 -1.643 1.00 0.00 H new ATOM 0 HA TYR A 12 0.655 3.034 -1.696 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.553 3.176 -2.630 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.607 1.708 -2.771 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.069 3.229 -3.431 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.884 3.463 -5.007 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.970 4.028 -5.569 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.982 4.263 -7.146 1.00 0.00 H new ATOM 0 HH TYR A 12 1.185 4.804 -8.308 1.00 0.00 H new ATOM 243 N TYR A 13 3.366 2.237 -0.048 1.00 0.00 N ATOM 244 CA TYR A 13 3.873 1.425 1.056 1.00 0.00 C ATOM 245 C TYR A 13 4.008 -0.036 0.643 1.00 0.00 C ATOM 246 O TYR A 13 3.367 -0.486 -0.307 1.00 0.00 O ATOM 247 CB TYR A 13 3.008 1.535 2.331 1.00 0.00 C ATOM 248 CG TYR A 13 2.186 2.796 2.401 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.728 3.998 1.999 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.860 2.778 2.820 1.00 0.00 C ATOM 251 CE1 TYR A 13 1.991 5.156 2.011 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.109 3.935 2.842 1.00 0.00 C ATOM 253 CZ TYR A 13 0.680 5.124 2.436 1.00 0.00 C ATOM 254 OH TYR A 13 -0.067 6.277 2.451 1.00 0.00 O ATOM 0 H TYR A 13 4.095 2.715 -0.577 1.00 0.00 H new ATOM 0 HA TYR A 13 4.858 1.824 1.298 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.341 0.674 2.382 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.658 1.487 3.205 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.755 4.029 1.667 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.412 1.846 3.132 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.435 6.086 1.689 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.918 3.910 3.175 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.958 6.094 2.085 1.00 0.00 H new ATOM 264 N ARG A 14 4.854 -0.773 1.362 1.00 0.00 N ATOM 265 CA ARG A 14 5.083 -2.186 1.071 1.00 0.00 C ATOM 266 C ARG A 14 3.766 -2.957 1.011 1.00 0.00 C ATOM 267 O ARG A 14 2.766 -2.547 1.600 1.00 0.00 O ATOM 268 CB ARG A 14 6.001 -2.801 2.129 1.00 0.00 C ATOM 269 CG ARG A 14 6.772 -4.016 1.637 1.00 0.00 C ATOM 270 CD ARG A 14 7.900 -3.620 0.696 1.00 0.00 C ATOM 271 NE ARG A 14 8.323 -4.733 -0.149 1.00 0.00 N ATOM 272 CZ ARG A 14 7.681 -5.114 -1.251 1.00 0.00 C ATOM 273 NH1 ARG A 14 6.587 -4.475 -1.643 1.00 0.00 N ATOM 274 NH2 ARG A 14 8.135 -6.135 -1.963 1.00 0.00 N ATOM 0 H ARG A 14 5.392 -0.414 2.151 1.00 0.00 H new ATOM 0 HA ARG A 14 5.563 -2.255 0.095 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.709 -2.045 2.467 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.403 -3.087 2.994 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.182 -4.557 2.490 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.092 -4.696 1.125 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.574 -2.791 0.068 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.750 -3.263 1.278 1.00 0.00 H new ATOM 0 HE ARG A 14 9.160 -5.249 0.121 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.234 -3.688 -1.099 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.099 -4.771 -2.488 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.977 -6.629 -1.667 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.643 -6.427 -2.807 1.00 0.00 H new ATOM 288 N ARG A 15 3.778 -4.075 0.293 1.00 0.00 N ATOM 289 CA ARG A 15 2.588 -4.905 0.149 1.00 0.00 C ATOM 290 C ARG A 15 2.110 -5.423 1.501 1.00 0.00 C ATOM 291 O ARG A 15 0.915 -5.622 1.711 1.00 0.00 O ATOM 292 CB ARG A 15 2.873 -6.079 -0.790 1.00 0.00 C ATOM 293 CG ARG A 15 2.839 -5.701 -2.262 1.00 0.00 C ATOM 294 CD ARG A 15 3.054 -6.913 -3.155 1.00 0.00 C ATOM 295 NE ARG A 15 3.256 -6.535 -4.552 1.00 0.00 N ATOM 296 CZ ARG A 15 3.429 -7.409 -5.540 1.00 0.00 C ATOM 297 NH1 ARG A 15 3.424 -8.713 -5.290 1.00 0.00 N ATOM 298 NH2 ARG A 15 3.607 -6.979 -6.781 1.00 0.00 N ATOM 0 H ARG A 15 4.599 -4.427 -0.199 1.00 0.00 H new ATOM 0 HA ARG A 15 1.797 -4.288 -0.278 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.852 -6.494 -0.552 1.00 0.00 H new ATOM 0 HB3 ARG A 15 2.141 -6.865 -0.608 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.880 -5.240 -2.498 1.00 0.00 H new ATOM 0 HG3 ARG A 15 3.609 -4.957 -2.465 1.00 0.00 H new ATOM 0 HD2 ARG A 15 3.920 -7.474 -2.802 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.192 -7.576 -3.080 1.00 0.00 H new ATOM 0 HE ARG A 15 3.265 -5.542 -4.783 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.287 -9.049 -4.337 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.557 -9.379 -6.051 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.611 -5.978 -6.978 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.740 -7.649 -7.539 1.00 0.00 H new ATOM 312 N TYR A 16 3.048 -5.641 2.417 1.00 0.00 N ATOM 313 CA TYR A 16 2.711 -6.135 3.748 1.00 0.00 C ATOM 314 C TYR A 16 2.767 -5.017 4.791 1.00 0.00 C ATOM 315 O TYR A 16 2.350 -5.203 5.934 1.00 0.00 O ATOM 316 CB TYR A 16 3.647 -7.291 4.140 1.00 0.00 C ATOM 317 CG TYR A 16 4.901 -6.864 4.876 1.00 0.00 C ATOM 318 CD1 TYR A 16 5.650 -5.777 4.445 1.00 0.00 C ATOM 319 CD2 TYR A 16 5.332 -7.553 6.003 1.00 0.00 C ATOM 320 CE1 TYR A 16 6.796 -5.389 5.117 1.00 0.00 C ATOM 321 CE2 TYR A 16 6.476 -7.173 6.679 1.00 0.00 C ATOM 322 CZ TYR A 16 7.204 -6.090 6.232 1.00 0.00 C ATOM 323 OH TYR A 16 8.343 -5.708 6.902 1.00 0.00 O ATOM 0 H TYR A 16 4.044 -5.484 2.263 1.00 0.00 H new ATOM 0 HA TYR A 16 1.687 -6.507 3.719 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.095 -7.992 4.766 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.936 -7.829 3.237 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.333 -5.226 3.572 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.763 -8.400 6.357 1.00 0.00 H new ATOM 0 HE1 TYR A 16 7.368 -4.541 4.770 1.00 0.00 H new ATOM 0 HE2 TYR A 16 6.798 -7.721 7.552 1.00 0.00 H new ATOM 0 HH TYR A 16 8.489 -6.305 7.665 1.00 0.00 H new ATOM 333 N ARG A 17 3.280 -3.854 4.391 1.00 0.00 N ATOM 334 CA ARG A 17 3.382 -2.714 5.296 1.00 0.00 C ATOM 335 C ARG A 17 2.245 -1.727 5.055 1.00 0.00 C ATOM 336 O ARG A 17 1.575 -1.344 6.038 1.00 0.00 O ATOM 337 CB ARG A 17 4.728 -2.011 5.116 1.00 0.00 C ATOM 338 CG ARG A 17 4.967 -0.890 6.115 1.00 0.00 C ATOM 339 CD ARG A 17 5.731 0.263 5.483 1.00 0.00 C ATOM 340 NE ARG A 17 6.354 1.121 6.490 1.00 0.00 N ATOM 341 CZ ARG A 17 5.680 1.974 7.258 1.00 0.00 C ATOM 342 NH1 ARG A 17 4.362 2.089 7.135 1.00 0.00 N ATOM 343 NH2 ARG A 17 6.324 2.714 8.150 1.00 0.00 N ATOM 344 OXT ARG A 17 2.033 -1.345 3.885 1.00 0.00 O ATOM 0 H ARG A 17 3.630 -3.678 3.449 1.00 0.00 H new ATOM 0 HA ARG A 17 3.308 -3.086 6.318 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.528 -2.746 5.209 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.784 -1.605 4.106 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.011 -0.530 6.496 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.526 -1.274 6.969 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.498 -0.132 4.817 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.052 0.856 4.870 1.00 0.00 H new ATOM 0 HE ARG A 17 7.365 1.062 6.611 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.862 1.522 6.450 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.850 2.744 7.726 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.336 2.630 8.248 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.808 3.368 8.739 1.00 0.00 H new TER 358 ARG A 17