USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=7 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+ -169:sc= -5.92! (180deg=-6.26!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= -1.91 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 150:sc= -0.193 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.729 2.261 -3.193 1.00 0.00 N ATOM 2 CA LYS A 1 -1.592 3.218 -3.917 1.00 0.00 C ATOM 3 C LYS A 1 -3.074 2.922 -3.684 1.00 0.00 C ATOM 4 O LYS A 1 -3.889 3.035 -4.599 1.00 0.00 O ATOM 5 CB LYS A 1 -1.263 3.137 -5.414 1.00 0.00 C ATOM 6 CG LYS A 1 -0.749 4.441 -6.002 1.00 0.00 C ATOM 7 CD LYS A 1 -1.692 4.987 -7.063 1.00 0.00 C ATOM 8 CE LYS A 1 -1.619 4.175 -8.346 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.917 4.167 -9.074 1.00 0.00 N ATOM 0 H1 LYS A 1 0.256 2.595 -3.217 1.00 0.00 H new ATOM 0 H2 LYS A 1 -1.046 2.187 -2.205 1.00 0.00 H new ATOM 0 H3 LYS A 1 -0.789 1.327 -3.647 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.400 4.223 -3.542 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.515 2.359 -5.570 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.158 2.833 -5.957 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.630 5.177 -5.207 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.237 4.280 -6.438 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.714 4.977 -6.683 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.441 6.026 -7.274 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.843 4.586 -8.992 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.328 3.151 -8.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.824 3.603 -9.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.653 3.751 -8.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.182 5.142 -9.321 1.00 0.00 H new ATOM 25 N TRP A 2 -3.414 2.515 -2.463 1.00 0.00 N ATOM 26 CA TRP A 2 -4.791 2.177 -2.127 1.00 0.00 C ATOM 27 C TRP A 2 -5.809 3.318 -2.292 1.00 0.00 C ATOM 28 O TRP A 2 -6.796 3.146 -3.009 1.00 0.00 O ATOM 29 CB TRP A 2 -4.939 1.590 -0.708 1.00 0.00 C ATOM 30 CG TRP A 2 -3.916 1.963 0.349 1.00 0.00 C ATOM 31 CD1 TRP A 2 -3.752 1.283 1.524 1.00 0.00 C ATOM 32 CD2 TRP A 2 -2.952 3.049 0.390 1.00 0.00 C ATOM 33 NE1 TRP A 2 -2.770 1.860 2.283 1.00 0.00 N ATOM 34 CE2 TRP A 2 -2.256 2.929 1.612 1.00 0.00 C ATOM 35 CE3 TRP A 2 -2.594 4.101 -0.467 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -1.240 3.800 1.989 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -1.583 4.960 -0.082 1.00 0.00 C ATOM 38 CH2 TRP A 2 -0.917 4.804 1.132 1.00 0.00 C ATOM 0 H TRP A 2 -2.754 2.412 -1.692 1.00 0.00 H new ATOM 0 HA TRP A 2 -5.030 1.418 -2.872 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.921 1.878 -0.333 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.938 0.504 -0.799 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -4.319 0.411 1.813 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -2.471 1.541 3.204 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -3.100 4.237 -1.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -0.725 3.683 2.931 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -1.302 5.771 -0.737 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -0.129 5.494 1.397 1.00 0.00 H new ATOM 49 N TYR A 3 -5.650 4.436 -1.573 1.00 0.00 N ATOM 50 CA TYR A 3 -6.657 5.484 -1.624 1.00 0.00 C ATOM 51 C TYR A 3 -6.186 6.928 -1.305 1.00 0.00 C ATOM 52 O TYR A 3 -5.478 7.556 -2.086 1.00 0.00 O ATOM 53 CB TYR A 3 -7.773 5.061 -0.676 1.00 0.00 C ATOM 54 CG TYR A 3 -7.327 4.539 0.692 1.00 0.00 C ATOM 55 CD1 TYR A 3 -6.024 4.108 0.936 1.00 0.00 C ATOM 56 CD2 TYR A 3 -8.240 4.439 1.734 1.00 0.00 C ATOM 57 CE1 TYR A 3 -5.645 3.600 2.154 1.00 0.00 C ATOM 58 CE2 TYR A 3 -7.870 3.924 2.963 1.00 0.00 C ATOM 59 CZ TYR A 3 -6.571 3.503 3.168 1.00 0.00 C ATOM 60 OH TYR A 3 -6.202 2.990 4.388 1.00 0.00 O ATOM 0 H TYR A 3 -4.853 4.629 -0.966 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.975 5.566 -2.663 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.433 5.914 -0.520 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.364 4.286 -1.164 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.292 4.176 0.145 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.257 4.769 1.582 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -4.627 3.279 2.316 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.595 3.851 3.760 1.00 0.00 H new ATOM 0 HH TYR A 3 -6.974 2.993 4.991 1.00 0.00 H new ATOM 70 N PHE A 4 -6.680 7.478 -0.190 1.00 0.00 N ATOM 71 CA PHE A 4 -6.421 8.868 0.208 1.00 0.00 C ATOM 72 C PHE A 4 -4.980 9.351 0.106 1.00 0.00 C ATOM 73 O PHE A 4 -4.732 10.540 0.307 1.00 0.00 O ATOM 74 CB PHE A 4 -6.905 9.114 1.628 1.00 0.00 C ATOM 75 CG PHE A 4 -6.124 8.406 2.705 1.00 0.00 C ATOM 76 CD1 PHE A 4 -5.871 7.043 2.640 1.00 0.00 C ATOM 77 CD2 PHE A 4 -5.654 9.116 3.798 1.00 0.00 C ATOM 78 CE1 PHE A 4 -5.164 6.407 3.646 1.00 0.00 C ATOM 79 CE2 PHE A 4 -4.945 8.487 4.802 1.00 0.00 C ATOM 80 CZ PHE A 4 -4.701 7.132 4.727 1.00 0.00 C ATOM 0 H PHE A 4 -7.274 6.970 0.465 1.00 0.00 H new ATOM 0 HA PHE A 4 -6.979 9.446 -0.529 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -6.874 10.186 1.824 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -7.949 8.807 1.697 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -6.229 6.473 1.796 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.845 10.177 3.866 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.975 5.345 3.586 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.582 9.056 5.645 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.148 6.638 5.513 1.00 0.00 H new ATOM 90 N ARG A 5 -4.028 8.488 -0.177 1.00 0.00 N ATOM 91 CA ARG A 5 -2.654 8.950 -0.256 1.00 0.00 C ATOM 92 C ARG A 5 -1.826 8.014 -1.106 1.00 0.00 C ATOM 93 O ARG A 5 -0.655 7.762 -0.830 1.00 0.00 O ATOM 94 CB ARG A 5 -2.049 9.063 1.138 1.00 0.00 C ATOM 95 CG ARG A 5 -2.829 8.310 2.199 1.00 0.00 C ATOM 96 CD ARG A 5 -1.939 7.367 2.969 1.00 0.00 C ATOM 97 NE ARG A 5 -2.517 6.039 3.009 1.00 0.00 N ATOM 98 CZ ARG A 5 -2.499 5.266 4.105 1.00 0.00 C ATOM 99 NH1 ARG A 5 -1.858 5.664 5.200 1.00 0.00 N ATOM 100 NH2 ARG A 5 -3.110 4.094 4.109 1.00 0.00 N ATOM 0 H ARG A 5 -4.169 7.493 -0.352 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.652 9.936 -0.721 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.027 8.686 1.113 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.994 10.115 1.417 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.291 9.019 2.886 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.637 7.749 1.729 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.954 7.327 2.504 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.798 7.739 3.984 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.958 5.675 2.164 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.376 6.563 5.210 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.849 5.071 6.030 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.600 3.771 3.275 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.092 3.512 4.947 1.00 0.00 H new ATOM 114 N VAL A 6 -2.466 7.475 -2.116 1.00 0.00 N ATOM 115 CA VAL A 6 -1.850 6.521 -3.006 1.00 0.00 C ATOM 116 C VAL A 6 -0.583 7.041 -3.670 1.00 0.00 C ATOM 117 O VAL A 6 -0.593 8.046 -4.380 1.00 0.00 O ATOM 118 CB VAL A 6 -2.867 6.069 -4.055 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.203 5.802 -3.386 1.00 0.00 C ATOM 120 CG2 VAL A 6 -2.993 7.091 -5.172 1.00 0.00 C ATOM 0 H VAL A 6 -3.437 7.688 -2.345 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.538 5.671 -2.399 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.519 5.143 -4.512 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.927 5.480 -4.135 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.084 5.020 -2.636 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.558 6.714 -2.906 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.723 6.743 -5.903 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -3.321 8.044 -4.758 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.026 7.220 -5.658 1.00 0.00 H new ATOM 130 N TYR A 7 0.510 6.331 -3.418 1.00 0.00 N ATOM 131 CA TYR A 7 1.804 6.676 -3.962 1.00 0.00 C ATOM 132 C TYR A 7 2.646 5.424 -4.214 1.00 0.00 C ATOM 133 O TYR A 7 3.866 5.513 -4.359 1.00 0.00 O ATOM 134 CB TYR A 7 2.520 7.596 -2.982 1.00 0.00 C ATOM 135 CG TYR A 7 2.395 7.169 -1.533 1.00 0.00 C ATOM 136 CD1 TYR A 7 2.683 5.866 -1.138 1.00 0.00 C ATOM 137 CD2 TYR A 7 1.988 8.073 -0.560 1.00 0.00 C ATOM 138 CE1 TYR A 7 2.565 5.479 0.183 1.00 0.00 C ATOM 139 CE2 TYR A 7 1.870 7.693 0.764 1.00 0.00 C ATOM 140 CZ TYR A 7 2.159 6.395 1.129 1.00 0.00 C ATOM 141 OH TYR A 7 2.043 6.013 2.447 1.00 0.00 O ATOM 0 H TYR A 7 0.517 5.499 -2.828 1.00 0.00 H new ATOM 0 HA TYR A 7 1.664 7.182 -4.917 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.576 7.641 -3.247 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.121 8.605 -3.089 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.004 5.146 -1.876 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.760 9.090 -0.843 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.790 4.463 0.473 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.553 8.409 1.508 1.00 0.00 H new ATOM 0 HH TYR A 7 1.747 6.777 2.984 1.00 0.00 H new ATOM 151 N TYR A 8 2.003 4.252 -4.241 1.00 0.00 N ATOM 152 CA TYR A 8 2.733 3.002 -4.447 1.00 0.00 C ATOM 153 C TYR A 8 1.949 2.000 -5.330 1.00 0.00 C ATOM 154 O TYR A 8 2.054 2.062 -6.555 1.00 0.00 O ATOM 155 CB TYR A 8 3.097 2.408 -3.080 1.00 0.00 C ATOM 156 CG TYR A 8 3.267 0.907 -3.080 1.00 0.00 C ATOM 157 CD1 TYR A 8 4.394 0.300 -3.614 1.00 0.00 C ATOM 158 CD2 TYR A 8 2.264 0.104 -2.576 1.00 0.00 C ATOM 159 CE1 TYR A 8 4.506 -1.077 -3.644 1.00 0.00 C ATOM 160 CE2 TYR A 8 2.364 -1.258 -2.601 1.00 0.00 C ATOM 161 CZ TYR A 8 3.485 -1.854 -3.138 1.00 0.00 C ATOM 162 OH TYR A 8 3.588 -3.226 -3.162 1.00 0.00 O ATOM 0 H TYR A 8 0.995 4.145 -4.125 1.00 0.00 H new ATOM 0 HA TYR A 8 3.649 3.216 -4.998 1.00 0.00 H new ATOM 0 HB2 TYR A 8 4.023 2.867 -2.732 1.00 0.00 H new ATOM 0 HB3 TYR A 8 2.320 2.674 -2.363 1.00 0.00 H new ATOM 0 HD1 TYR A 8 5.192 0.910 -4.010 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.382 0.562 -2.153 1.00 0.00 H new ATOM 0 HE1 TYR A 8 5.387 -1.542 -4.061 1.00 0.00 H new ATOM 0 HE2 TYR A 8 1.567 -1.867 -2.201 1.00 0.00 H new ATOM 0 HH TYR A 8 2.783 -3.621 -2.766 1.00 0.00 H new ATOM 172 N ARG A 9 1.170 1.081 -4.717 1.00 0.00 N ATOM 173 CA ARG A 9 0.389 0.082 -5.469 1.00 0.00 C ATOM 174 C ARG A 9 -0.018 -1.159 -4.652 1.00 0.00 C ATOM 175 O ARG A 9 -0.064 -2.260 -5.201 1.00 0.00 O ATOM 176 CB ARG A 9 1.145 -0.378 -6.723 1.00 0.00 C ATOM 177 CG ARG A 9 2.615 -0.677 -6.477 1.00 0.00 C ATOM 178 CD ARG A 9 2.890 -2.173 -6.474 1.00 0.00 C ATOM 179 NE ARG A 9 2.390 -2.824 -7.683 1.00 0.00 N ATOM 180 CZ ARG A 9 2.220 -4.139 -7.799 1.00 0.00 C ATOM 181 NH1 ARG A 9 2.509 -4.944 -6.784 1.00 0.00 N ATOM 182 NH2 ARG A 9 1.760 -4.649 -8.933 1.00 0.00 N ATOM 0 H ARG A 9 1.068 1.013 -3.704 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.531 0.601 -5.740 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.663 -1.272 -7.119 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.064 0.394 -7.489 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.218 -0.197 -7.248 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.919 -0.249 -5.522 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.963 -2.344 -6.387 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.423 -2.626 -5.599 1.00 0.00 H new ATOM 0 HE ARG A 9 2.158 -2.237 -8.484 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.863 -4.556 -5.910 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.377 -5.951 -6.878 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.537 -4.034 -9.715 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.629 -5.657 -9.023 1.00 0.00 H new ATOM 196 N GLY A 10 -0.344 -0.999 -3.367 1.00 0.00 N ATOM 197 CA GLY A 10 -0.769 -2.150 -2.581 1.00 0.00 C ATOM 198 C GLY A 10 -0.708 -1.913 -1.086 1.00 0.00 C ATOM 199 O GLY A 10 -1.658 -1.413 -0.482 1.00 0.00 O ATOM 0 H GLY A 10 -0.322 -0.111 -2.865 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.790 -2.413 -2.858 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.140 -3.004 -2.832 1.00 0.00 H new ATOM 203 N ILE A 11 0.420 -2.278 -0.495 1.00 0.00 N ATOM 204 CA ILE A 11 0.656 -2.127 0.920 1.00 0.00 C ATOM 205 C ILE A 11 -0.189 -3.109 1.720 1.00 0.00 C ATOM 206 O ILE A 11 0.337 -3.976 2.420 1.00 0.00 O ATOM 207 CB ILE A 11 0.308 -0.723 1.399 1.00 0.00 C ATOM 208 CG1 ILE A 11 0.578 0.343 0.338 1.00 0.00 C ATOM 209 CG2 ILE A 11 1.042 -0.395 2.687 1.00 0.00 C ATOM 210 CD1 ILE A 11 -0.651 1.176 0.025 1.00 0.00 C ATOM 0 H ILE A 11 1.204 -2.693 -0.999 1.00 0.00 H new ATOM 0 HA ILE A 11 1.717 -2.320 1.078 1.00 0.00 H new ATOM 0 HB ILE A 11 -0.765 -0.714 1.593 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.379 0.998 0.681 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.929 -0.138 -0.575 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.778 0.612 3.010 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.758 -1.110 3.460 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.117 -0.452 2.518 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.404 1.918 -0.734 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.445 0.528 -0.346 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.988 1.682 0.930 1.00 0.00 H new ATOM 222 N TYR A 12 -1.509 -2.945 1.632 1.00 0.00 N ATOM 223 CA TYR A 12 -2.436 -3.792 2.367 1.00 0.00 C ATOM 224 C TYR A 12 -2.104 -3.748 3.851 1.00 0.00 C ATOM 225 O TYR A 12 -2.323 -4.716 4.579 1.00 0.00 O ATOM 226 CB TYR A 12 -2.381 -5.231 1.850 1.00 0.00 C ATOM 227 CG TYR A 12 -3.740 -5.799 1.500 1.00 0.00 C ATOM 228 CD1 TYR A 12 -4.770 -5.821 2.435 1.00 0.00 C ATOM 229 CD2 TYR A 12 -3.991 -6.314 0.234 1.00 0.00 C ATOM 230 CE1 TYR A 12 -6.010 -6.338 2.114 1.00 0.00 C ATOM 231 CE2 TYR A 12 -5.229 -6.833 -0.093 1.00 0.00 C ATOM 232 CZ TYR A 12 -6.235 -6.843 0.851 1.00 0.00 C ATOM 233 OH TYR A 12 -7.469 -7.359 0.530 1.00 0.00 O ATOM 0 H TYR A 12 -1.957 -2.231 1.057 1.00 0.00 H new ATOM 0 HA TYR A 12 -3.449 -3.418 2.217 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.742 -5.267 0.967 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.916 -5.863 2.606 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.598 -5.428 3.426 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -3.205 -6.308 -0.507 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.801 -6.347 2.850 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.408 -7.229 -1.082 1.00 0.00 H new ATOM 0 HH TYR A 12 -7.461 -7.672 -0.399 1.00 0.00 H new ATOM 243 N TYR A 13 -1.558 -2.615 4.290 1.00 0.00 N ATOM 244 CA TYR A 13 -1.177 -2.445 5.681 1.00 0.00 C ATOM 245 C TYR A 13 -2.399 -2.181 6.559 1.00 0.00 C ATOM 246 O TYR A 13 -2.471 -2.649 7.696 1.00 0.00 O ATOM 247 CB TYR A 13 -0.133 -1.323 5.816 1.00 0.00 C ATOM 248 CG TYR A 13 -0.623 -0.054 6.484 1.00 0.00 C ATOM 249 CD1 TYR A 13 -0.852 -0.013 7.855 1.00 0.00 C ATOM 250 CD2 TYR A 13 -0.838 1.104 5.747 1.00 0.00 C ATOM 251 CE1 TYR A 13 -1.289 1.145 8.470 1.00 0.00 C ATOM 252 CE2 TYR A 13 -1.270 2.266 6.357 1.00 0.00 C ATOM 253 CZ TYR A 13 -1.495 2.281 7.717 1.00 0.00 C ATOM 254 OH TYR A 13 -1.925 3.439 8.329 1.00 0.00 O ATOM 0 H TYR A 13 -1.372 -1.805 3.699 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.724 -3.373 6.030 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.716 -1.706 6.382 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.235 -1.071 4.821 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.686 -0.900 8.448 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.665 1.096 4.681 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.468 1.160 9.535 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.431 3.159 5.771 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.582 4.215 7.838 1.00 0.00 H new ATOM 264 N ARG A 14 -3.360 -1.435 6.024 1.00 0.00 N ATOM 265 CA ARG A 14 -4.578 -1.120 6.763 1.00 0.00 C ATOM 266 C ARG A 14 -5.813 -1.260 5.876 1.00 0.00 C ATOM 267 O ARG A 14 -6.861 -0.682 6.161 1.00 0.00 O ATOM 268 CB ARG A 14 -4.502 0.297 7.335 1.00 0.00 C ATOM 269 CG ARG A 14 -4.539 1.392 6.278 1.00 0.00 C ATOM 270 CD ARG A 14 -4.925 2.733 6.881 1.00 0.00 C ATOM 271 NE ARG A 14 -6.275 2.712 7.438 1.00 0.00 N ATOM 272 CZ ARG A 14 -6.746 3.635 8.274 1.00 0.00 C ATOM 273 NH1 ARG A 14 -5.981 4.653 8.649 1.00 0.00 N ATOM 274 NH2 ARG A 14 -7.985 3.540 8.736 1.00 0.00 N ATOM 0 H ARG A 14 -3.320 -1.038 5.085 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.665 -1.832 7.584 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.332 0.444 8.026 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.584 0.396 7.914 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.562 1.473 5.802 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.252 1.123 5.498 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -4.214 2.997 7.663 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.860 3.507 6.116 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.893 1.946 7.171 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.027 4.731 8.296 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.347 5.357 9.290 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.577 2.760 8.451 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.346 4.247 9.376 1.00 0.00 H new ATOM 288 N ARG A 15 -5.686 -2.036 4.802 1.00 0.00 N ATOM 289 CA ARG A 15 -6.797 -2.250 3.883 1.00 0.00 C ATOM 290 C ARG A 15 -7.946 -2.961 4.589 1.00 0.00 C ATOM 291 O ARG A 15 -9.039 -2.412 4.726 1.00 0.00 O ATOM 292 CB ARG A 15 -6.338 -3.070 2.675 1.00 0.00 C ATOM 293 CG ARG A 15 -6.495 -2.340 1.350 1.00 0.00 C ATOM 294 CD ARG A 15 -5.440 -2.773 0.343 1.00 0.00 C ATOM 295 NE ARG A 15 -6.038 -3.266 -0.896 1.00 0.00 N ATOM 296 CZ ARG A 15 -6.718 -2.501 -1.747 1.00 0.00 C ATOM 297 NH1 ARG A 15 -6.888 -1.209 -1.497 1.00 0.00 N ATOM 298 NH2 ARG A 15 -7.227 -3.029 -2.851 1.00 0.00 N ATOM 0 H ARG A 15 -4.827 -2.525 4.549 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.148 -1.278 3.537 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.291 -3.343 2.808 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.908 -3.999 2.639 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -7.488 -2.533 0.943 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.421 -1.265 1.515 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.784 -1.931 0.120 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.818 -3.554 0.782 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.928 -4.255 -1.122 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.497 -0.798 -0.650 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.410 -0.627 -2.152 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.098 -4.021 -3.048 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.748 -2.443 -3.503 1.00 0.00 H new ATOM 312 N TYR A 16 -7.687 -4.183 5.042 1.00 0.00 N ATOM 313 CA TYR A 16 -8.697 -4.969 5.739 1.00 0.00 C ATOM 314 C TYR A 16 -9.943 -5.149 4.870 1.00 0.00 C ATOM 315 O TYR A 16 -9.875 -5.033 3.647 1.00 0.00 O ATOM 316 CB TYR A 16 -9.061 -4.295 7.066 1.00 0.00 C ATOM 317 CG TYR A 16 -9.023 -5.229 8.256 1.00 0.00 C ATOM 318 CD1 TYR A 16 -9.462 -6.544 8.147 1.00 0.00 C ATOM 319 CD2 TYR A 16 -8.552 -4.796 9.488 1.00 0.00 C ATOM 320 CE1 TYR A 16 -9.432 -7.398 9.232 1.00 0.00 C ATOM 321 CE2 TYR A 16 -8.517 -5.644 10.577 1.00 0.00 C ATOM 322 CZ TYR A 16 -8.958 -6.944 10.444 1.00 0.00 C ATOM 323 OH TYR A 16 -8.926 -7.792 11.528 1.00 0.00 O ATOM 0 H TYR A 16 -6.786 -4.650 4.939 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.285 -5.957 5.946 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -8.374 -3.468 7.243 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.060 -3.867 6.983 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -9.832 -6.903 7.198 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -8.207 -3.778 9.596 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.778 -8.416 9.131 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.146 -5.291 11.528 1.00 0.00 H new ATOM 0 HH TYR A 16 -8.563 -7.317 12.305 1.00 0.00 H new