USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 147 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 18 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 18 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -91:sc= 0.72 (180deg=-0.491) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 30:sc= 0 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.339 3.330 1.900 1.00 13.23 N ATOM 2 CA GLY A 1 -10.773 3.206 1.719 1.00 10.53 C ATOM 3 C GLY A 1 -11.134 2.319 0.543 1.00 33.44 C ATOM 4 O GLY A 1 -10.832 1.126 0.543 1.00 54.41 O ATOM 0 H2 GLY A 1 -9.006 2.588 2.548 1.00 13.23 H new ATOM 0 HA2 GLY A 1 -11.217 2.799 2.627 1.00 10.53 H new ATOM 0 HA3 GLY A 1 -11.204 4.196 1.570 1.00 10.53 H new ATOM 8 N ARG A 2 -11.783 2.902 -0.459 1.00 63.24 N ATOM 9 CA ARG A 2 -12.188 2.155 -1.645 1.00 2.04 C ATOM 10 C ARG A 2 -11.163 2.313 -2.763 1.00 4.04 C ATOM 11 O ARG A 2 -11.514 2.624 -3.902 1.00 25.43 O ATOM 12 CB ARG A 2 -13.560 2.629 -2.125 1.00 45.14 C ATOM 13 CG ARG A 2 -14.721 1.988 -1.383 1.00 22.43 C ATOM 14 CD ARG A 2 -15.700 1.329 -2.340 1.00 51.12 C ATOM 15 NE ARG A 2 -16.509 2.310 -3.058 1.00 53.43 N ATOM 16 CZ ARG A 2 -17.208 2.027 -4.151 1.00 42.32 C ATOM 17 NH1 ARG A 2 -17.198 0.798 -4.649 1.00 43.24 N ATOM 18 NH2 ARG A 2 -17.921 2.975 -4.750 1.00 1.31 N ATOM 0 H ARG A 2 -12.040 3.889 -0.474 1.00 63.24 H new ATOM 0 HA ARG A 2 -12.248 1.100 -1.378 1.00 2.04 H new ATOM 0 HB2 ARG A 2 -13.621 3.711 -2.012 1.00 45.14 H new ATOM 0 HB3 ARG A 2 -13.657 2.414 -3.189 1.00 45.14 H new ATOM 0 HG2 ARG A 2 -14.340 1.245 -0.682 1.00 22.43 H new ATOM 0 HG3 ARG A 2 -15.240 2.745 -0.795 1.00 22.43 H new ATOM 0 HD2 ARG A 2 -15.151 0.718 -3.056 1.00 51.12 H new ATOM 0 HD3 ARG A 2 -16.354 0.657 -1.784 1.00 51.12 H new ATOM 0 HE ARG A 2 -16.539 3.265 -2.700 1.00 53.43 H new ATOM 0 HH11 ARG A 2 -16.652 0.067 -4.192 1.00 43.24 H new ATOM 0 HH12 ARG A 2 -17.736 0.584 -5.489 1.00 43.24 H new ATOM 0 HH21 ARG A 2 -17.932 3.922 -4.370 1.00 1.31 H new ATOM 0 HH22 ARG A 2 -18.457 2.756 -5.589 1.00 1.31 H new ATOM 32 N TYR A 3 -9.896 2.097 -2.430 1.00 53.21 N ATOM 33 CA TYR A 3 -8.817 2.217 -3.406 1.00 74.13 C ATOM 34 C TYR A 3 -7.564 1.494 -2.925 1.00 11.25 C ATOM 35 O TYR A 3 -7.302 1.412 -1.724 1.00 32.00 O ATOM 36 CB TYR A 3 -8.502 3.690 -3.669 1.00 21.34 C ATOM 37 CG TYR A 3 -7.288 3.903 -4.545 1.00 2.03 C ATOM 38 CD1 TYR A 3 -7.236 3.385 -5.833 1.00 65.23 C ATOM 39 CD2 TYR A 3 -6.192 4.623 -4.084 1.00 2.20 C ATOM 40 CE1 TYR A 3 -6.130 3.575 -6.635 1.00 75.41 C ATOM 41 CE2 TYR A 3 -5.080 4.819 -4.880 1.00 70.45 C ATOM 42 CZ TYR A 3 -5.054 4.294 -6.155 1.00 12.22 C ATOM 43 OH TYR A 3 -3.949 4.487 -6.953 1.00 21.52 O ATOM 0 H TYR A 3 -9.590 1.838 -1.492 1.00 53.21 H new ATOM 0 HA TYR A 3 -9.147 1.752 -4.335 1.00 74.13 H new ATOM 0 HB2 TYR A 3 -9.366 4.159 -4.140 1.00 21.34 H new ATOM 0 HB3 TYR A 3 -8.345 4.195 -2.716 1.00 21.34 H new ATOM 0 HD1 TYR A 3 -8.077 2.823 -6.213 1.00 65.23 H new ATOM 0 HD2 TYR A 3 -6.210 5.036 -3.086 1.00 2.20 H new ATOM 0 HE1 TYR A 3 -6.106 3.163 -7.633 1.00 75.41 H new ATOM 0 HE2 TYR A 3 -4.236 5.380 -4.506 1.00 70.45 H new ATOM 0 HH TYR A 3 -3.282 5.014 -6.466 1.00 21.52 H new ATOM 53 N ARG A 4 -6.790 0.972 -3.870 1.00 1.25 N ATOM 54 CA ARG A 4 -5.563 0.256 -3.544 1.00 4.11 C ATOM 55 C ARG A 4 -4.341 1.143 -3.764 1.00 54.24 C ATOM 56 O ARG A 4 -4.134 1.671 -4.859 1.00 64.41 O ATOM 57 CB ARG A 4 -5.446 -1.012 -4.392 1.00 63.42 C ATOM 58 CG ARG A 4 -4.504 -2.052 -3.808 1.00 74.22 C ATOM 59 CD ARG A 4 -5.268 -3.225 -3.216 1.00 1.52 C ATOM 60 NE ARG A 4 -4.380 -4.185 -2.564 1.00 35.44 N ATOM 61 CZ ARG A 4 -4.804 -5.141 -1.747 1.00 13.32 C ATOM 62 NH1 ARG A 4 -6.096 -5.269 -1.484 1.00 0.01 N ATOM 63 NH2 ARG A 4 -3.932 -5.977 -1.193 1.00 32.21 N ATOM 0 H ARG A 4 -6.991 1.031 -4.868 1.00 1.25 H new ATOM 0 HA ARG A 4 -5.604 -0.022 -2.491 1.00 4.11 H new ATOM 0 HB2 ARG A 4 -6.436 -1.454 -4.507 1.00 63.42 H new ATOM 0 HB3 ARG A 4 -5.100 -0.741 -5.390 1.00 63.42 H new ATOM 0 HG2 ARG A 4 -3.829 -2.411 -4.585 1.00 74.22 H new ATOM 0 HG3 ARG A 4 -3.886 -1.592 -3.037 1.00 74.22 H new ATOM 0 HD2 ARG A 4 -5.996 -2.856 -2.493 1.00 1.52 H new ATOM 0 HD3 ARG A 4 -5.828 -3.727 -4.004 1.00 1.52 H new ATOM 0 HE ARG A 4 -3.379 -4.117 -2.747 1.00 35.44 H new ATOM 0 HH11 ARG A 4 -6.769 -4.632 -1.910 1.00 0.01 H new ATOM 0 HH12 ARG A 4 -6.418 -6.005 -0.856 1.00 0.01 H new ATOM 0 HH21 ARG A 4 -2.937 -5.884 -1.396 1.00 32.21 H new ATOM 0 HH22 ARG A 4 -4.258 -6.712 -0.565 1.00 32.21 H new ATOM 77 N ARG A 5 -3.534 1.299 -2.722 1.00 33.15 N ATOM 78 CA ARG A 5 -2.333 2.123 -2.801 1.00 63.13 C ATOM 79 C ARG A 5 -1.079 1.279 -2.584 1.00 61.34 C ATOM 80 O ARG A 5 -1.133 0.216 -1.965 1.00 12.13 O ATOM 81 CB ARG A 5 -2.390 3.247 -1.765 1.00 11.20 C ATOM 82 CG ARG A 5 -3.756 3.903 -1.652 1.00 52.34 C ATOM 83 CD ARG A 5 -3.637 5.405 -1.454 1.00 65.52 C ATOM 84 NE ARG A 5 -2.920 6.048 -2.552 1.00 11.15 N ATOM 85 CZ ARG A 5 -2.815 7.366 -2.689 1.00 1.44 C ATOM 86 NH1 ARG A 5 -3.377 8.176 -1.803 1.00 63.23 N ATOM 87 NH2 ARG A 5 -2.146 7.875 -3.716 1.00 30.22 N ATOM 0 H ARG A 5 -3.689 0.866 -1.812 1.00 33.15 H new ATOM 0 HA ARG A 5 -2.288 2.560 -3.798 1.00 63.13 H new ATOM 0 HB2 ARG A 5 -2.107 2.847 -0.791 1.00 11.20 H new ATOM 0 HB3 ARG A 5 -1.652 4.006 -2.024 1.00 11.20 H new ATOM 0 HG2 ARG A 5 -4.335 3.698 -2.553 1.00 52.34 H new ATOM 0 HG3 ARG A 5 -4.302 3.467 -0.816 1.00 52.34 H new ATOM 0 HD2 ARG A 5 -4.633 5.839 -1.368 1.00 65.52 H new ATOM 0 HD3 ARG A 5 -3.120 5.607 -0.516 1.00 65.52 H new ATOM 0 HE ARG A 5 -2.476 5.453 -3.252 1.00 11.15 H new ATOM 0 HH11 ARG A 5 -3.892 7.788 -1.013 1.00 63.23 H new ATOM 0 HH12 ARG A 5 -3.294 9.187 -1.912 1.00 63.23 H new ATOM 0 HH21 ARG A 5 -1.713 7.255 -4.400 1.00 30.22 H new ATOM 0 HH22 ARG A 5 -2.065 8.886 -3.821 1.00 30.22 H new ATOM 101 N CYS A 6 0.045 1.760 -3.100 1.00 12.52 N ATOM 102 CA CYS A 6 1.314 1.052 -2.964 1.00 51.01 C ATOM 103 C CYS A 6 2.457 2.027 -2.693 1.00 50.04 C ATOM 104 O CYS A 6 2.756 2.891 -3.517 1.00 22.33 O ATOM 105 CB CYS A 6 1.608 0.242 -4.228 1.00 72.35 C ATOM 106 SG CYS A 6 0.657 -1.305 -4.361 1.00 24.44 S ATOM 0 H CYS A 6 0.105 2.637 -3.617 1.00 12.52 H new ATOM 0 HA CYS A 6 1.232 0.372 -2.116 1.00 51.01 H new ATOM 0 HB2 CYS A 6 1.397 0.861 -5.100 1.00 72.35 H new ATOM 0 HB3 CYS A 6 2.672 0.005 -4.255 1.00 72.35 H new ATOM 111 N ILE A 7 3.088 1.881 -1.533 1.00 1.51 N ATOM 112 CA ILE A 7 4.197 2.746 -1.153 1.00 15.33 C ATOM 113 C ILE A 7 5.508 1.968 -1.099 1.00 75.45 C ATOM 114 O ILE A 7 5.531 0.757 -0.884 1.00 5.51 O ATOM 115 CB ILE A 7 3.951 3.412 0.213 1.00 73.13 C ATOM 116 CG1 ILE A 7 3.632 2.352 1.270 1.00 14.23 C ATOM 117 CG2 ILE A 7 2.820 4.423 0.113 1.00 64.21 C ATOM 118 CD1 ILE A 7 4.078 2.738 2.664 1.00 72.42 C ATOM 0 H ILE A 7 2.850 1.171 -0.840 1.00 1.51 H new ATOM 0 HA ILE A 7 4.268 3.520 -1.917 1.00 15.33 H new ATOM 0 HB ILE A 7 4.857 3.938 0.513 1.00 73.13 H new ATOM 0 HG12 ILE A 7 2.557 2.170 1.278 1.00 14.23 H new ATOM 0 HG13 ILE A 7 4.112 1.414 0.990 1.00 14.23 H new ATOM 0 HG21 ILE A 7 2.658 4.885 1.087 1.00 64.21 H new ATOM 0 HG22 ILE A 7 3.082 5.191 -0.614 1.00 64.21 H new ATOM 0 HG23 ILE A 7 1.908 3.918 -0.205 1.00 64.21 H new ATOM 0 HD11 ILE A 7 3.820 1.941 3.362 1.00 72.42 H new ATOM 0 HD12 ILE A 7 5.157 2.892 2.671 1.00 72.42 H new ATOM 0 HD13 ILE A 7 3.578 3.659 2.964 1.00 72.42 H new ATOM 130 N PRO A 8 6.627 2.681 -1.297 1.00 54.41 N ATOM 131 CA PRO A 8 7.963 2.078 -1.273 1.00 11.53 C ATOM 132 C PRO A 8 8.375 1.637 0.126 1.00 5.05 C ATOM 133 O PRO A 8 8.349 2.427 1.071 1.00 14.43 O ATOM 134 CB PRO A 8 8.871 3.208 -1.766 1.00 64.44 C ATOM 135 CG PRO A 8 8.136 4.460 -1.428 1.00 53.14 C ATOM 136 CD PRO A 8 6.675 4.129 -1.560 1.00 1.01 C ATOM 0 HA PRO A 8 8.013 1.175 -1.882 1.00 11.53 H new ATOM 0 HB2 PRO A 8 9.844 3.176 -1.276 1.00 64.44 H new ATOM 0 HB3 PRO A 8 9.051 3.132 -2.838 1.00 64.44 H new ATOM 0 HG2 PRO A 8 8.372 4.790 -0.416 1.00 53.14 H new ATOM 0 HG3 PRO A 8 8.415 5.271 -2.101 1.00 53.14 H new ATOM 0 HD2 PRO A 8 6.071 4.687 -0.845 1.00 1.01 H new ATOM 0 HD3 PRO A 8 6.297 4.370 -2.554 1.00 1.01 H new ATOM 144 N GLY A 9 8.756 0.370 0.256 1.00 63.12 N ATOM 145 CA GLY A 9 9.168 -0.154 1.545 1.00 73.01 C ATOM 146 C GLY A 9 10.669 -0.337 1.643 1.00 3.32 C ATOM 147 O GLY A 9 11.412 0.091 0.761 1.00 1.21 O ATOM 0 H GLY A 9 8.787 -0.304 -0.509 1.00 63.12 H new ATOM 0 HA2 GLY A 9 8.835 0.523 2.332 1.00 73.01 H new ATOM 0 HA3 GLY A 9 8.676 -1.111 1.719 1.00 73.01 H new ATOM 151 N MET A 10 11.117 -0.973 2.721 1.00 43.31 N ATOM 152 CA MET A 10 12.539 -1.212 2.932 1.00 24.05 C ATOM 153 C MET A 10 12.912 -2.645 2.567 1.00 51.40 C ATOM 154 O MET A 10 14.058 -2.931 2.222 1.00 42.33 O ATOM 155 CB MET A 10 12.916 -0.928 4.387 1.00 4.34 C ATOM 156 CG MET A 10 14.344 -0.437 4.561 1.00 40.21 C ATOM 157 SD MET A 10 14.720 0.009 6.267 1.00 72.30 S ATOM 158 CE MET A 10 16.027 1.212 6.021 1.00 1.50 C ATOM 0 H MET A 10 10.515 -1.332 3.462 1.00 43.31 H new ATOM 0 HA MET A 10 13.095 -0.536 2.282 1.00 24.05 H new ATOM 0 HB2 MET A 10 12.232 -0.182 4.792 1.00 4.34 H new ATOM 0 HB3 MET A 10 12.779 -1.837 4.973 1.00 4.34 H new ATOM 0 HG2 MET A 10 15.034 -1.214 4.232 1.00 40.21 H new ATOM 0 HG3 MET A 10 14.508 0.428 3.918 1.00 40.21 H new ATOM 0 HE1 MET A 10 16.367 1.583 6.988 1.00 1.50 H new ATOM 0 HE2 MET A 10 16.861 0.742 5.499 1.00 1.50 H new ATOM 0 HE3 MET A 10 15.649 2.043 5.426 1.00 1.50 H new ATOM 168 N PHE A 11 11.936 -3.542 2.647 1.00 44.23 N ATOM 169 CA PHE A 11 12.160 -4.948 2.327 1.00 61.25 C ATOM 170 C PHE A 11 11.317 -5.373 1.127 1.00 1.43 C ATOM 171 O PHE A 11 11.779 -6.125 0.268 1.00 43.31 O ATOM 172 CB PHE A 11 11.830 -5.828 3.534 1.00 20.42 C ATOM 173 CG PHE A 11 12.472 -5.361 4.809 1.00 4.21 C ATOM 174 CD1 PHE A 11 11.869 -4.384 5.587 1.00 0.42 C ATOM 175 CD2 PHE A 11 13.677 -5.898 5.230 1.00 34.51 C ATOM 176 CE1 PHE A 11 12.458 -3.953 6.761 1.00 44.33 C ATOM 177 CE2 PHE A 11 14.272 -5.469 6.402 1.00 51.30 C ATOM 178 CZ PHE A 11 13.661 -4.496 7.169 1.00 70.33 C ATOM 0 H PHE A 11 10.981 -3.321 2.931 1.00 44.23 H new ATOM 0 HA PHE A 11 13.213 -5.074 2.073 1.00 61.25 H new ATOM 0 HB2 PHE A 11 10.749 -5.855 3.669 1.00 20.42 H new ATOM 0 HB3 PHE A 11 12.151 -6.849 3.328 1.00 20.42 H new ATOM 0 HD1 PHE A 11 10.929 -3.955 5.272 1.00 0.42 H new ATOM 0 HD2 PHE A 11 14.158 -6.661 4.636 1.00 34.51 H new ATOM 0 HE1 PHE A 11 11.978 -3.192 7.359 1.00 44.33 H new ATOM 0 HE2 PHE A 11 15.213 -5.894 6.717 1.00 51.30 H new ATOM 0 HZ PHE A 11 14.123 -4.160 8.086 1.00 70.33 H new ATOM 188 N ARG A 12 10.082 -4.889 1.078 1.00 45.34 N ATOM 189 CA ARG A 12 9.173 -5.221 -0.014 1.00 33.31 C ATOM 190 C ARG A 12 8.105 -4.143 -0.179 1.00 1.34 C ATOM 191 O ARG A 12 7.944 -3.279 0.683 1.00 73.24 O ATOM 192 CB ARG A 12 8.512 -6.576 0.238 1.00 24.11 C ATOM 193 CG ARG A 12 8.123 -6.803 1.690 1.00 22.13 C ATOM 194 CD ARG A 12 6.900 -7.699 1.806 1.00 2.01 C ATOM 195 NE ARG A 12 6.969 -8.571 2.977 1.00 74.35 N ATOM 196 CZ ARG A 12 6.232 -9.667 3.121 1.00 61.10 C ATOM 197 NH1 ARG A 12 5.376 -10.022 2.175 1.00 50.43 N ATOM 198 NH2 ARG A 12 6.352 -10.410 4.215 1.00 61.30 N ATOM 0 H ARG A 12 9.686 -4.265 1.781 1.00 45.34 H new ATOM 0 HA ARG A 12 9.755 -5.275 -0.934 1.00 33.31 H new ATOM 0 HB2 ARG A 12 7.621 -6.658 -0.385 1.00 24.11 H new ATOM 0 HB3 ARG A 12 9.194 -7.367 -0.075 1.00 24.11 H new ATOM 0 HG2 ARG A 12 8.958 -7.255 2.225 1.00 22.13 H new ATOM 0 HG3 ARG A 12 7.920 -5.844 2.167 1.00 22.13 H new ATOM 0 HD2 ARG A 12 6.003 -7.082 1.866 1.00 2.01 H new ATOM 0 HD3 ARG A 12 6.809 -8.307 0.906 1.00 2.01 H new ATOM 0 HE ARG A 12 7.618 -8.325 3.724 1.00 74.35 H new ATOM 0 HH11 ARG A 12 5.281 -9.454 1.333 1.00 50.43 H new ATOM 0 HH12 ARG A 12 4.811 -10.864 2.288 1.00 50.43 H new ATOM 0 HH21 ARG A 12 7.010 -10.139 4.946 1.00 61.30 H new ATOM 0 HH22 ARG A 12 5.786 -11.251 4.325 1.00 61.30 H new ATOM 212 N ALA A 13 7.379 -4.202 -1.291 1.00 24.23 N ATOM 213 CA ALA A 13 6.326 -3.234 -1.567 1.00 51.31 C ATOM 214 C ALA A 13 5.231 -3.296 -0.507 1.00 62.43 C ATOM 215 O ALA A 13 4.701 -4.367 -0.209 1.00 32.11 O ATOM 216 CB ALA A 13 5.740 -3.474 -2.951 1.00 65.22 C ATOM 0 H ALA A 13 7.501 -4.910 -2.015 1.00 24.23 H new ATOM 0 HA ALA A 13 6.765 -2.237 -1.538 1.00 51.31 H new ATOM 0 HB1 ALA A 13 4.954 -2.744 -3.145 1.00 65.22 H new ATOM 0 HB2 ALA A 13 6.524 -3.371 -3.701 1.00 65.22 H new ATOM 0 HB3 ALA A 13 5.321 -4.479 -3.000 1.00 65.22 H new ATOM 222 N TYR A 14 4.896 -2.142 0.059 1.00 34.21 N ATOM 223 CA TYR A 14 3.867 -2.065 1.087 1.00 72.34 C ATOM 224 C TYR A 14 2.601 -1.404 0.545 1.00 34.13 C ATOM 225 O TYR A 14 2.517 -0.179 0.456 1.00 54.15 O ATOM 226 CB TYR A 14 4.382 -1.286 2.298 1.00 23.22 C ATOM 227 CG TYR A 14 3.653 -1.611 3.582 1.00 24.32 C ATOM 228 CD1 TYR A 14 2.316 -1.270 3.752 1.00 75.20 C ATOM 229 CD2 TYR A 14 4.300 -2.261 4.627 1.00 44.42 C ATOM 230 CE1 TYR A 14 1.647 -1.563 4.923 1.00 42.43 C ATOM 231 CE2 TYR A 14 3.637 -2.560 5.802 1.00 45.13 C ATOM 232 CZ TYR A 14 2.310 -2.209 5.945 1.00 30.45 C ATOM 233 OH TYR A 14 1.647 -2.504 7.113 1.00 63.32 O ATOM 0 H TYR A 14 5.323 -1.246 -0.178 1.00 34.21 H new ATOM 0 HA TYR A 14 3.622 -3.082 1.394 1.00 72.34 H new ATOM 0 HB2 TYR A 14 5.443 -1.496 2.430 1.00 23.22 H new ATOM 0 HB3 TYR A 14 4.290 -0.218 2.098 1.00 23.22 H new ATOM 0 HD1 TYR A 14 1.791 -0.767 2.953 1.00 75.20 H new ATOM 0 HD2 TYR A 14 5.339 -2.537 4.519 1.00 44.42 H new ATOM 0 HE1 TYR A 14 0.609 -1.288 5.038 1.00 42.43 H new ATOM 0 HE2 TYR A 14 4.154 -3.066 6.604 1.00 45.13 H new ATOM 0 HH TYR A 14 2.257 -2.960 7.729 1.00 63.32 H new ATOM 243 N CYS A 15 1.622 -2.226 0.184 1.00 41.41 N ATOM 244 CA CYS A 15 0.361 -1.724 -0.349 1.00 75.30 C ATOM 245 C CYS A 15 -0.739 -1.786 0.705 1.00 41.40 C ATOM 246 O CYS A 15 -0.655 -2.558 1.662 1.00 3.33 O ATOM 247 CB CYS A 15 -0.052 -2.530 -1.582 1.00 14.33 C ATOM 248 SG CYS A 15 1.195 -2.551 -2.910 1.00 1.22 S ATOM 0 H CYS A 15 1.677 -3.242 0.251 1.00 41.41 H new ATOM 0 HA CYS A 15 0.506 -0.682 -0.636 1.00 75.30 H new ATOM 0 HB2 CYS A 15 -0.261 -3.556 -1.279 1.00 14.33 H new ATOM 0 HB3 CYS A 15 -0.981 -2.119 -1.977 1.00 14.33 H new ATOM 253 N TYR A 16 -1.772 -0.970 0.525 1.00 10.24 N ATOM 254 CA TYR A 16 -2.888 -0.930 1.461 1.00 23.12 C ATOM 255 C TYR A 16 -4.166 -0.471 0.767 1.00 72.23 C ATOM 256 O TYR A 16 -4.148 -0.096 -0.405 1.00 60.20 O ATOM 257 CB TYR A 16 -2.566 0.002 2.632 1.00 43.44 C ATOM 258 CG TYR A 16 -2.112 1.378 2.202 1.00 61.14 C ATOM 259 CD1 TYR A 16 -0.768 1.654 1.987 1.00 45.12 C ATOM 260 CD2 TYR A 16 -3.031 2.405 2.011 1.00 2.32 C ATOM 261 CE1 TYR A 16 -0.350 2.910 1.597 1.00 13.31 C ATOM 262 CE2 TYR A 16 -2.621 3.665 1.619 1.00 1.21 C ATOM 263 CZ TYR A 16 -1.281 3.911 1.413 1.00 35.13 C ATOM 264 OH TYR A 16 -0.867 5.166 1.021 1.00 5.04 O ATOM 0 H TYR A 16 -1.859 -0.327 -0.262 1.00 10.24 H new ATOM 0 HA TYR A 16 -3.046 -1.939 1.841 1.00 23.12 H new ATOM 0 HB2 TYR A 16 -3.451 0.100 3.261 1.00 43.44 H new ATOM 0 HB3 TYR A 16 -1.788 -0.453 3.245 1.00 43.44 H new ATOM 0 HD1 TYR A 16 -0.037 0.872 2.128 1.00 45.12 H new ATOM 0 HD2 TYR A 16 -4.082 2.214 2.172 1.00 2.32 H new ATOM 0 HE1 TYR A 16 0.700 3.108 1.437 1.00 13.31 H new ATOM 0 HE2 TYR A 16 -3.346 4.452 1.475 1.00 1.21 H new ATOM 0 HH TYR A 16 -0.054 5.088 0.479 1.00 5.04 H new ATOM 274 N MET A 17 -5.273 -0.500 1.501 1.00 43.44 N ATOM 275 CA MET A 17 -6.561 -0.086 0.956 1.00 23.53 C ATOM 276 C MET A 17 -6.979 1.269 1.522 1.00 52.43 C ATOM 277 O MET A 17 -7.571 1.347 2.598 1.00 11.04 O ATOM 278 CB MET A 17 -7.632 -1.133 1.267 1.00 70.24 C ATOM 279 CG MET A 17 -7.706 -2.250 0.239 1.00 24.35 C ATOM 280 SD MET A 17 -8.414 -1.709 -1.327 1.00 34.34 S ATOM 281 CE MET A 17 -10.104 -2.273 -1.148 1.00 13.51 C ATOM 0 H MET A 17 -5.305 -0.805 2.474 1.00 43.44 H new ATOM 0 HA MET A 17 -6.457 0.006 -0.125 1.00 23.53 H new ATOM 0 HB2 MET A 17 -7.432 -1.565 2.247 1.00 70.24 H new ATOM 0 HB3 MET A 17 -8.603 -0.641 1.327 1.00 70.24 H new ATOM 0 HG2 MET A 17 -6.705 -2.643 0.064 1.00 24.35 H new ATOM 0 HG3 MET A 17 -8.304 -3.068 0.640 1.00 24.35 H new ATOM 0 HE1 MET A 17 -10.672 -2.011 -2.041 1.00 13.51 H new ATOM 0 HE2 MET A 17 -10.114 -3.355 -1.016 1.00 13.51 H new ATOM 0 HE3 MET A 17 -10.556 -1.797 -0.278 1.00 13.51 H new ATOM 291 N ASP A 18 -6.667 2.332 0.788 1.00 31.14 N ATOM 292 CA ASP A 18 -7.011 3.683 1.216 1.00 51.20 C ATOM 293 C ASP A 18 -8.503 3.945 1.042 1.00 1.42 C ATOM 294 O ASP A 18 -8.911 4.735 0.190 1.00 32.32 O ATOM 295 CB ASP A 18 -6.203 4.713 0.423 1.00 44.34 C ATOM 296 CG ASP A 18 -6.566 6.138 0.790 1.00 75.12 C ATOM 297 OD1 ASP A 18 -7.099 6.349 1.900 1.00 52.13 O ATOM 298 OD2 ASP A 18 -6.314 7.044 -0.032 1.00 23.34 O ATOM 0 H ASP A 18 -6.177 2.284 -0.105 1.00 31.14 H new ATOM 0 HA ASP A 18 -6.766 3.776 2.274 1.00 51.20 H new ATOM 0 HB2 ASP A 18 -5.140 4.554 0.603 1.00 44.34 H new ATOM 0 HB3 ASP A 18 -6.372 4.561 -0.643 1.00 44.34 H new TER 303 ASP A 18