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 Single : A 1 LYS N :NH3+ -159:sc= -1.16 (180deg=-2.46!) USER MOD Single : A 1 LYS NZ :NH3+ -137:sc= -0.0884 (180deg=-0.555) USER MOD Single : A 3 TYR OH : rot -88:sc= 0.586! USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot -159:sc= 0.0358 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 -2.955 1.807 -5.348 1.00 0.00 N ATOM 2 CA LYS A 1 -3.558 3.166 -5.416 1.00 0.00 C ATOM 3 C LYS A 1 -4.278 3.536 -4.116 1.00 0.00 C ATOM 4 O LYS A 1 -4.733 4.668 -3.965 1.00 0.00 O ATOM 5 CB LYS A 1 -4.545 3.199 -6.584 1.00 0.00 C ATOM 6 CG LYS A 1 -3.920 2.851 -7.926 1.00 0.00 C ATOM 7 CD LYS A 1 -4.883 2.067 -8.804 1.00 0.00 C ATOM 8 CE LYS A 1 -5.134 0.672 -8.250 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.869 -0.098 -8.085 1.00 0.00 N ATOM 0 H1 LYS A 1 -2.202 1.725 -6.060 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.554 1.652 -4.401 1.00 0.00 H new ATOM 0 H3 LYS A 1 -3.687 1.093 -5.535 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.761 3.895 -5.563 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.358 2.502 -6.381 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.987 4.194 -6.646 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -3.622 3.766 -8.438 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -3.014 2.266 -7.766 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.828 2.605 -8.880 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.478 1.991 -9.813 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.640 0.750 -7.287 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.803 0.131 -8.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.010 -1.073 -8.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.113 0.353 -8.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.600 -0.112 -7.081 1.00 0.00 H new ATOM 25 N TRP A 2 -4.396 2.563 -3.200 1.00 0.00 N ATOM 26 CA TRP A 2 -5.075 2.726 -1.927 1.00 0.00 C ATOM 27 C TRP A 2 -5.400 4.158 -1.572 1.00 0.00 C ATOM 28 O TRP A 2 -4.762 4.789 -0.735 1.00 0.00 O ATOM 29 CB TRP A 2 -4.309 2.056 -0.806 1.00 0.00 C ATOM 30 CG TRP A 2 -5.079 0.975 -0.105 1.00 0.00 C ATOM 31 CD1 TRP A 2 -4.699 0.352 1.036 1.00 0.00 C ATOM 32 CD2 TRP A 2 -6.345 0.384 -0.478 1.00 0.00 C ATOM 33 NE1 TRP A 2 -5.610 -0.591 1.397 1.00 0.00 N ATOM 34 CE2 TRP A 2 -6.637 -0.594 0.494 1.00 0.00 C ATOM 35 CE3 TRP A 2 -7.258 0.574 -1.528 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -7.790 -1.373 0.449 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -8.401 -0.200 -1.566 1.00 0.00 C ATOM 38 CH2 TRP A 2 -8.659 -1.163 -0.585 1.00 0.00 C ATOM 0 H TRP A 2 -4.012 1.628 -3.336 1.00 0.00 H new ATOM 0 HA TRP A 2 -6.036 2.228 -2.052 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.390 1.631 -1.210 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.016 2.811 -0.077 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -3.795 0.574 1.584 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.539 -1.200 2.212 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -7.069 1.313 -2.293 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -7.991 -2.118 1.205 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -9.109 -0.059 -2.369 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -9.562 -1.752 -0.646 1.00 0.00 H new ATOM 49 N TYR A 3 -6.465 4.597 -2.195 1.00 0.00 N ATOM 50 CA TYR A 3 -7.068 5.920 -1.995 1.00 0.00 C ATOM 51 C TYR A 3 -6.194 6.942 -1.235 1.00 0.00 C ATOM 52 O TYR A 3 -5.455 7.708 -1.852 1.00 0.00 O ATOM 53 CB TYR A 3 -8.412 5.741 -1.259 1.00 0.00 C ATOM 54 CG TYR A 3 -8.507 4.443 -0.464 1.00 0.00 C ATOM 55 CD1 TYR A 3 -7.438 3.991 0.309 1.00 0.00 C ATOM 56 CD2 TYR A 3 -9.650 3.656 -0.513 1.00 0.00 C ATOM 57 CE1 TYR A 3 -7.503 2.802 1.003 1.00 0.00 C ATOM 58 CE2 TYR A 3 -9.728 2.466 0.187 1.00 0.00 C ATOM 59 CZ TYR A 3 -8.651 2.042 0.943 1.00 0.00 C ATOM 60 OH TYR A 3 -8.727 0.857 1.636 1.00 0.00 O ATOM 0 H TYR A 3 -6.965 4.034 -2.883 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.194 6.345 -2.991 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.561 6.583 -0.583 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -9.222 5.771 -1.988 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.539 4.586 0.365 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -10.492 3.979 -1.108 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.660 2.468 1.590 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.627 1.870 0.143 1.00 0.00 H new ATOM 0 HH TYR A 3 -8.372 0.131 1.082 1.00 0.00 H new ATOM 70 N PHE A 4 -6.354 6.994 0.098 1.00 0.00 N ATOM 71 CA PHE A 4 -5.658 7.970 0.954 1.00 0.00 C ATOM 72 C PHE A 4 -4.129 7.931 0.873 1.00 0.00 C ATOM 73 O PHE A 4 -3.456 7.763 1.891 1.00 0.00 O ATOM 74 CB PHE A 4 -6.094 7.793 2.413 1.00 0.00 C ATOM 75 CG PHE A 4 -6.217 6.358 2.858 1.00 0.00 C ATOM 76 CD1 PHE A 4 -5.318 5.393 2.429 1.00 0.00 C ATOM 77 CD2 PHE A 4 -7.240 5.981 3.716 1.00 0.00 C ATOM 78 CE1 PHE A 4 -5.438 4.078 2.850 1.00 0.00 C ATOM 79 CE2 PHE A 4 -7.364 4.671 4.137 1.00 0.00 C ATOM 80 CZ PHE A 4 -6.461 3.720 3.704 1.00 0.00 C ATOM 0 H PHE A 4 -6.968 6.362 0.612 1.00 0.00 H new ATOM 0 HA PHE A 4 -5.951 8.946 0.568 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.376 8.300 3.058 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -7.055 8.288 2.555 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.516 5.669 1.760 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -7.948 6.721 4.059 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.732 3.335 2.510 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -8.166 4.391 4.804 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.556 2.696 4.034 1.00 0.00 H new ATOM 90 N ARG A 5 -3.577 8.117 -0.321 1.00 0.00 N ATOM 91 CA ARG A 5 -2.129 8.135 -0.504 1.00 0.00 C ATOM 92 C ARG A 5 -1.763 8.144 -1.982 1.00 0.00 C ATOM 93 O ARG A 5 -0.903 8.915 -2.410 1.00 0.00 O ATOM 94 CB ARG A 5 -1.466 6.938 0.186 1.00 0.00 C ATOM 95 CG ARG A 5 -2.367 5.725 0.318 1.00 0.00 C ATOM 96 CD ARG A 5 -1.749 4.497 -0.316 1.00 0.00 C ATOM 97 NE ARG A 5 -1.524 4.665 -1.747 1.00 0.00 N ATOM 98 CZ ARG A 5 -1.459 3.657 -2.612 1.00 0.00 C ATOM 99 NH1 ARG A 5 -1.542 2.410 -2.186 1.00 0.00 N ATOM 100 NH2 ARG A 5 -1.288 3.895 -3.901 1.00 0.00 N ATOM 0 H ARG A 5 -4.111 8.258 -1.179 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.758 9.051 -0.044 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.575 6.656 -0.375 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.135 7.242 1.179 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.563 5.530 1.372 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.328 5.933 -0.152 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.801 4.276 0.175 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.401 3.639 -0.152 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.410 5.613 -2.106 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.656 2.218 -1.191 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.492 1.639 -2.852 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.205 4.855 -4.236 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.239 3.119 -4.561 1.00 0.00 H new ATOM 114 N VAL A 6 -2.409 7.268 -2.751 1.00 0.00 N ATOM 115 CA VAL A 6 -2.152 7.138 -4.186 1.00 0.00 C ATOM 116 C VAL A 6 -0.694 7.478 -4.531 1.00 0.00 C ATOM 117 O VAL A 6 -0.408 8.346 -5.354 1.00 0.00 O ATOM 118 CB VAL A 6 -3.130 7.986 -5.027 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.295 9.376 -4.438 1.00 0.00 C ATOM 120 CG2 VAL A 6 -2.681 8.042 -6.481 1.00 0.00 C ATOM 0 H VAL A 6 -3.123 6.630 -2.399 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.322 6.092 -4.443 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.108 7.506 -5.001 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.989 9.951 -5.051 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.686 9.297 -3.424 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.328 9.879 -4.416 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.384 8.644 -7.056 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.689 8.489 -6.538 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.648 7.033 -6.891 1.00 0.00 H new ATOM 130 N TYR A 7 0.214 6.766 -3.878 1.00 0.00 N ATOM 131 CA TYR A 7 1.650 6.933 -4.073 1.00 0.00 C ATOM 132 C TYR A 7 2.355 5.611 -3.777 1.00 0.00 C ATOM 133 O TYR A 7 3.531 5.580 -3.414 1.00 0.00 O ATOM 134 CB TYR A 7 2.184 8.037 -3.149 1.00 0.00 C ATOM 135 CG TYR A 7 2.433 7.592 -1.716 1.00 0.00 C ATOM 136 CD1 TYR A 7 1.673 6.583 -1.133 1.00 0.00 C ATOM 137 CD2 TYR A 7 3.429 8.184 -0.948 1.00 0.00 C ATOM 138 CE1 TYR A 7 1.897 6.176 0.169 1.00 0.00 C ATOM 139 CE2 TYR A 7 3.659 7.784 0.355 1.00 0.00 C ATOM 140 CZ TYR A 7 2.893 6.780 0.908 1.00 0.00 C ATOM 141 OH TYR A 7 3.120 6.379 2.205 1.00 0.00 O ATOM 0 H TYR A 7 -0.026 6.050 -3.192 1.00 0.00 H new ATOM 0 HA TYR A 7 1.844 7.223 -5.106 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.116 8.422 -3.564 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.473 8.863 -3.142 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.893 6.108 -1.709 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.033 8.970 -1.377 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.297 5.391 0.604 1.00 0.00 H new ATOM 0 HE2 TYR A 7 4.436 8.256 0.938 1.00 0.00 H new ATOM 0 HH TYR A 7 3.856 6.903 2.585 1.00 0.00 H new ATOM 151 N TYR A 8 1.595 4.529 -3.895 1.00 0.00 N ATOM 152 CA TYR A 8 2.085 3.193 -3.607 1.00 0.00 C ATOM 153 C TYR A 8 1.352 2.163 -4.466 1.00 0.00 C ATOM 154 O TYR A 8 0.436 2.515 -5.209 1.00 0.00 O ATOM 155 CB TYR A 8 1.846 2.927 -2.123 1.00 0.00 C ATOM 156 CG TYR A 8 2.071 1.501 -1.692 1.00 0.00 C ATOM 157 CD1 TYR A 8 3.330 1.073 -1.292 1.00 0.00 C ATOM 158 CD2 TYR A 8 1.031 0.578 -1.682 1.00 0.00 C ATOM 159 CE1 TYR A 8 3.546 -0.232 -0.897 1.00 0.00 C ATOM 160 CE2 TYR A 8 1.242 -0.712 -1.290 1.00 0.00 C ATOM 161 CZ TYR A 8 2.496 -1.122 -0.897 1.00 0.00 C ATOM 162 OH TYR A 8 2.700 -2.425 -0.504 1.00 0.00 O ATOM 0 H TYR A 8 0.620 4.557 -4.194 1.00 0.00 H new ATOM 0 HA TYR A 8 3.147 3.114 -3.838 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.502 3.575 -1.542 1.00 0.00 H new ATOM 0 HB3 TYR A 8 0.822 3.208 -1.878 1.00 0.00 H new ATOM 0 HD1 TYR A 8 4.153 1.772 -1.290 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.042 0.886 -1.989 1.00 0.00 H new ATOM 0 HE1 TYR A 8 4.531 -0.552 -0.590 1.00 0.00 H new ATOM 0 HE2 TYR A 8 0.422 -1.414 -1.288 1.00 0.00 H new ATOM 0 HH TYR A 8 1.987 -2.991 -0.866 1.00 0.00 H new ATOM 172 N ARG A 9 1.747 0.892 -4.376 1.00 0.00 N ATOM 173 CA ARG A 9 1.098 -0.144 -5.169 1.00 0.00 C ATOM 174 C ARG A 9 0.558 -1.289 -4.323 1.00 0.00 C ATOM 175 O ARG A 9 1.301 -2.005 -3.653 1.00 0.00 O ATOM 176 CB ARG A 9 2.054 -0.682 -6.235 1.00 0.00 C ATOM 177 CG ARG A 9 3.392 -1.143 -5.680 1.00 0.00 C ATOM 178 CD ARG A 9 4.133 -2.025 -6.671 1.00 0.00 C ATOM 179 NE ARG A 9 3.531 -3.352 -6.779 1.00 0.00 N ATOM 180 CZ ARG A 9 4.113 -4.383 -7.387 1.00 0.00 C ATOM 181 NH1 ARG A 9 5.310 -4.245 -7.944 1.00 0.00 N ATOM 182 NH2 ARG A 9 3.497 -5.555 -7.440 1.00 0.00 N ATOM 0 H ARG A 9 2.500 0.562 -3.772 1.00 0.00 H new ATOM 0 HA ARG A 9 0.241 0.326 -5.651 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.577 -1.516 -6.750 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.228 0.095 -6.980 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.004 -0.275 -5.436 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.232 -1.692 -4.752 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.135 -1.547 -7.651 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.174 -2.123 -6.362 1.00 0.00 H new ATOM 0 HE ARG A 9 2.611 -3.497 -6.364 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.789 -3.345 -7.907 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.751 -5.039 -8.409 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.577 -5.667 -7.015 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.943 -6.345 -7.906 1.00 0.00 H new ATOM 196 N GLY A 10 -0.760 -1.455 -4.400 1.00 0.00 N ATOM 197 CA GLY A 10 -1.455 -2.509 -3.684 1.00 0.00 C ATOM 198 C GLY A 10 -0.981 -2.715 -2.266 1.00 0.00 C ATOM 199 O GLY A 10 0.037 -3.362 -2.023 1.00 0.00 O ATOM 0 H GLY A 10 -1.371 -0.861 -4.961 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.521 -2.280 -3.669 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.338 -3.443 -4.233 1.00 0.00 H new ATOM 203 N ILE A 11 -1.739 -2.161 -1.329 1.00 0.00 N ATOM 204 CA ILE A 11 -1.427 -2.269 0.087 1.00 0.00 C ATOM 205 C ILE A 11 -2.016 -3.538 0.682 1.00 0.00 C ATOM 206 O ILE A 11 -1.289 -4.437 1.102 1.00 0.00 O ATOM 207 CB ILE A 11 -1.986 -1.061 0.853 1.00 0.00 C ATOM 208 CG1 ILE A 11 -1.496 0.229 0.218 1.00 0.00 C ATOM 209 CG2 ILE A 11 -1.612 -1.135 2.330 1.00 0.00 C ATOM 210 CD1 ILE A 11 -1.727 1.467 1.051 1.00 0.00 C ATOM 0 H ILE A 11 -2.584 -1.626 -1.530 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.341 -2.298 0.181 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.074 -1.078 0.793 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.429 0.137 0.016 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.992 0.356 -0.744 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.019 -0.269 2.852 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.023 -2.046 2.764 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.527 -1.143 2.431 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.346 2.339 0.520 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.795 1.590 1.232 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.207 1.367 2.004 1.00 0.00 H new ATOM 222 N TYR A 12 -3.347 -3.587 0.725 1.00 0.00 N ATOM 223 CA TYR A 12 -4.069 -4.732 1.281 1.00 0.00 C ATOM 224 C TYR A 12 -4.206 -4.582 2.791 1.00 0.00 C ATOM 225 O TYR A 12 -4.235 -5.570 3.526 1.00 0.00 O ATOM 226 CB TYR A 12 -3.358 -6.049 0.943 1.00 0.00 C ATOM 227 CG TYR A 12 -4.297 -7.202 0.669 1.00 0.00 C ATOM 228 CD1 TYR A 12 -5.013 -7.273 -0.520 1.00 0.00 C ATOM 229 CD2 TYR A 12 -4.464 -8.221 1.597 1.00 0.00 C ATOM 230 CE1 TYR A 12 -5.870 -8.327 -0.775 1.00 0.00 C ATOM 231 CE2 TYR A 12 -5.319 -9.278 1.350 1.00 0.00 C ATOM 232 CZ TYR A 12 -6.019 -9.327 0.163 1.00 0.00 C ATOM 233 OH TYR A 12 -6.871 -10.378 -0.087 1.00 0.00 O ATOM 0 H TYR A 12 -3.951 -2.842 0.379 1.00 0.00 H new ATOM 0 HA TYR A 12 -5.062 -4.758 0.833 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.725 -5.894 0.070 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -2.701 -6.318 1.770 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.898 -6.492 -1.257 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -3.917 -8.187 2.527 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.420 -8.367 -1.704 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.438 -10.062 2.083 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.860 -10.996 0.673 1.00 0.00 H new ATOM 243 N TYR A 13 -4.283 -3.335 3.246 1.00 0.00 N ATOM 244 CA TYR A 13 -4.409 -3.039 4.667 1.00 0.00 C ATOM 245 C TYR A 13 -5.688 -3.647 5.244 1.00 0.00 C ATOM 246 O TYR A 13 -5.648 -4.379 6.233 1.00 0.00 O ATOM 247 CB TYR A 13 -4.366 -1.518 4.895 1.00 0.00 C ATOM 248 CG TYR A 13 -5.637 -0.923 5.471 1.00 0.00 C ATOM 249 CD1 TYR A 13 -5.971 -1.111 6.807 1.00 0.00 C ATOM 250 CD2 TYR A 13 -6.500 -0.175 4.679 1.00 0.00 C ATOM 251 CE1 TYR A 13 -7.128 -0.572 7.336 1.00 0.00 C ATOM 252 CE2 TYR A 13 -7.659 0.367 5.199 1.00 0.00 C ATOM 253 CZ TYR A 13 -7.968 0.166 6.528 1.00 0.00 C ATOM 254 OH TYR A 13 -9.122 0.705 7.051 1.00 0.00 O ATOM 0 H TYR A 13 -4.260 -2.510 2.647 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.567 -3.491 5.191 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.538 -1.289 5.566 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.151 -1.029 3.945 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.315 -1.688 7.442 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.260 -0.015 3.638 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.373 -0.728 8.376 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.319 0.945 4.569 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.600 1.196 6.351 1.00 0.00 H new ATOM 264 N ARG A 14 -6.820 -3.332 4.621 1.00 0.00 N ATOM 265 CA ARG A 14 -8.109 -3.843 5.077 1.00 0.00 C ATOM 266 C ARG A 14 -8.348 -5.261 4.571 1.00 0.00 C ATOM 267 O ARG A 14 -8.756 -6.139 5.331 1.00 0.00 O ATOM 268 CB ARG A 14 -9.241 -2.926 4.612 1.00 0.00 C ATOM 269 CG ARG A 14 -10.453 -2.936 5.533 1.00 0.00 C ATOM 270 CD ARG A 14 -10.943 -4.353 5.793 1.00 0.00 C ATOM 271 NE ARG A 14 -12.292 -4.371 6.355 1.00 0.00 N ATOM 272 CZ ARG A 14 -13.402 -4.256 5.626 1.00 0.00 C ATOM 273 NH1 ARG A 14 -13.327 -4.112 4.308 1.00 0.00 N ATOM 274 NH2 ARG A 14 -14.588 -4.287 6.217 1.00 0.00 N ATOM 0 H ARG A 14 -6.871 -2.727 3.801 1.00 0.00 H new ATOM 0 HA ARG A 14 -8.093 -3.865 6.167 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -8.863 -1.907 4.535 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -9.553 -3.227 3.612 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -10.197 -2.459 6.479 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -11.255 -2.348 5.087 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -10.931 -4.918 4.861 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -10.258 -4.854 6.478 1.00 0.00 H new ATOM 0 HE ARG A 14 -12.390 -4.478 7.365 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -12.417 -4.089 3.848 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -14.180 -4.024 3.755 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -14.651 -4.399 7.229 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -15.438 -4.199 5.660 1.00 0.00 H new ATOM 288 N ARG A 15 -8.093 -5.479 3.284 1.00 0.00 N ATOM 289 CA ARG A 15 -8.283 -6.795 2.681 1.00 0.00 C ATOM 290 C ARG A 15 -7.583 -7.876 3.499 1.00 0.00 C ATOM 291 O ARG A 15 -6.356 -7.948 3.531 1.00 0.00 O ATOM 292 CB ARG A 15 -7.752 -6.802 1.246 1.00 0.00 C ATOM 293 CG ARG A 15 -8.195 -5.603 0.424 1.00 0.00 C ATOM 294 CD ARG A 15 -8.455 -5.984 -1.025 1.00 0.00 C ATOM 295 NE ARG A 15 -7.287 -5.754 -1.872 1.00 0.00 N ATOM 296 CZ ARG A 15 -6.765 -4.552 -2.103 1.00 0.00 C ATOM 297 NH1 ARG A 15 -7.308 -3.470 -1.563 1.00 0.00 N ATOM 298 NH2 ARG A 15 -5.699 -4.431 -2.882 1.00 0.00 N ATOM 0 H ARG A 15 -7.755 -4.764 2.640 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.352 -7.010 2.668 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.663 -6.831 1.271 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -8.084 -7.714 0.750 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -9.101 -5.178 0.857 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -7.428 -4.829 0.466 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -8.739 -7.035 -1.078 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -9.298 -5.407 -1.406 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.846 -6.562 -2.312 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -8.131 -3.556 -0.966 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.903 -2.552 -1.744 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.279 -5.259 -3.304 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.299 -3.510 -3.059 1.00 0.00 H new ATOM 312 N TYR A 16 -8.373 -8.712 4.164 1.00 0.00 N ATOM 313 CA TYR A 16 -7.827 -9.786 4.985 1.00 0.00 C ATOM 314 C TYR A 16 -8.471 -11.123 4.635 1.00 0.00 C ATOM 315 O TYR A 16 -9.645 -11.181 4.270 1.00 0.00 O ATOM 316 CB TYR A 16 -8.037 -9.475 6.468 1.00 0.00 C ATOM 317 CG TYR A 16 -7.215 -10.350 7.389 1.00 0.00 C ATOM 318 CD1 TYR A 16 -5.865 -10.099 7.595 1.00 0.00 C ATOM 319 CD2 TYR A 16 -7.791 -11.427 8.051 1.00 0.00 C ATOM 320 CE1 TYR A 16 -5.109 -10.897 8.433 1.00 0.00 C ATOM 321 CE2 TYR A 16 -7.043 -12.229 8.892 1.00 0.00 C ATOM 322 CZ TYR A 16 -5.703 -11.960 9.080 1.00 0.00 C ATOM 323 OH TYR A 16 -4.955 -12.756 9.916 1.00 0.00 O ATOM 0 H TYR A 16 -9.392 -8.667 4.151 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.758 -9.858 4.783 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -7.785 -8.430 6.651 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -9.093 -9.596 6.711 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -5.397 -9.266 7.092 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -8.840 -11.641 7.906 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -4.059 -10.689 8.580 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.505 -13.063 9.400 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.524 -13.459 10.294 1.00 0.00 H new