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= 0.375 (180deg=-0.356) 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= -0.242 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.251 3.413 1.844 1.00 61.15 N ATOM 2 CA GLY A 1 -10.689 3.444 1.644 1.00 30.30 C ATOM 3 C GLY A 1 -11.143 2.498 0.552 1.00 63.42 C ATOM 4 O GLY A 1 -11.012 1.281 0.680 1.00 51.44 O ATOM 0 H2 GLY A 1 -9.016 2.704 2.567 1.00 61.15 H new ATOM 0 HA2 GLY A 1 -11.188 3.183 2.577 1.00 30.30 H new ATOM 0 HA3 GLY A 1 -10.996 4.459 1.392 1.00 30.30 H new ATOM 8 N ARG A 2 -11.684 3.058 -0.526 1.00 41.53 N ATOM 9 CA ARG A 2 -12.163 2.255 -1.646 1.00 72.20 C ATOM 10 C ARG A 2 -11.146 2.250 -2.784 1.00 10.11 C ATOM 11 O ARG A 2 -11.508 2.387 -3.954 1.00 41.41 O ATOM 12 CB ARG A 2 -13.505 2.790 -2.147 1.00 22.03 C ATOM 13 CG ARG A 2 -14.693 2.317 -1.328 1.00 61.14 C ATOM 14 CD ARG A 2 -15.983 2.371 -2.135 1.00 3.23 C ATOM 15 NE ARG A 2 -17.021 1.519 -1.563 1.00 44.43 N ATOM 16 CZ ARG A 2 -17.058 0.201 -1.718 1.00 10.34 C ATOM 17 NH1 ARG A 2 -16.119 -0.415 -2.422 1.00 2.31 N ATOM 18 NH2 ARG A 2 -18.037 -0.506 -1.166 1.00 40.30 N ATOM 0 H ARG A 2 -11.802 4.064 -0.647 1.00 41.53 H new ATOM 0 HA ARG A 2 -12.297 1.231 -1.297 1.00 72.20 H new ATOM 0 HB2 ARG A 2 -13.479 3.880 -2.137 1.00 22.03 H new ATOM 0 HB3 ARG A 2 -13.644 2.484 -3.184 1.00 22.03 H new ATOM 0 HG2 ARG A 2 -14.518 1.297 -0.987 1.00 61.14 H new ATOM 0 HG3 ARG A 2 -14.793 2.938 -0.438 1.00 61.14 H new ATOM 0 HD2 ARG A 2 -16.341 3.400 -2.178 1.00 3.23 H new ATOM 0 HD3 ARG A 2 -15.783 2.060 -3.160 1.00 3.23 H new ATOM 0 HE ARG A 2 -17.759 1.961 -1.014 1.00 44.43 H new ATOM 0 HH11 ARG A 2 -15.364 0.124 -2.847 1.00 2.31 H new ATOM 0 HH12 ARG A 2 -16.151 -1.428 -2.539 1.00 2.31 H new ATOM 0 HH21 ARG A 2 -18.761 -0.037 -0.622 1.00 40.30 H new ATOM 0 HH22 ARG A 2 -18.065 -1.519 -1.286 1.00 40.30 H new ATOM 32 N TYR A 3 -9.876 2.090 -2.436 1.00 1.34 N ATOM 33 CA TYR A 3 -8.807 2.068 -3.428 1.00 51.13 C ATOM 34 C TYR A 3 -7.554 1.406 -2.866 1.00 11.15 C ATOM 35 O TYR A 3 -7.285 1.476 -1.666 1.00 12.43 O ATOM 36 CB TYR A 3 -8.482 3.490 -3.888 1.00 30.51 C ATOM 37 CG TYR A 3 -7.295 3.569 -4.820 1.00 10.42 C ATOM 38 CD1 TYR A 3 -7.288 2.880 -6.029 1.00 62.43 C ATOM 39 CD2 TYR A 3 -6.179 4.329 -4.496 1.00 2.43 C ATOM 40 CE1 TYR A 3 -6.206 2.949 -6.884 1.00 3.11 C ATOM 41 CE2 TYR A 3 -5.093 4.404 -5.345 1.00 2.14 C ATOM 42 CZ TYR A 3 -5.111 3.712 -6.538 1.00 14.21 C ATOM 43 OH TYR A 3 -4.030 3.783 -7.386 1.00 60.33 O ATOM 0 H TYR A 3 -9.560 1.973 -1.473 1.00 1.34 H new ATOM 0 HA TYR A 3 -9.151 1.485 -4.282 1.00 51.13 H new ATOM 0 HB2 TYR A 3 -9.355 3.909 -4.389 1.00 30.51 H new ATOM 0 HB3 TYR A 3 -8.288 4.110 -3.013 1.00 30.51 H new ATOM 0 HD1 TYR A 3 -8.144 2.281 -6.303 1.00 62.43 H new ATOM 0 HD2 TYR A 3 -6.160 4.872 -3.562 1.00 2.43 H new ATOM 0 HE1 TYR A 3 -6.217 2.408 -7.819 1.00 3.11 H new ATOM 0 HE2 TYR A 3 -4.234 5.001 -5.077 1.00 2.14 H new ATOM 0 HH TYR A 3 -3.344 4.363 -6.994 1.00 60.33 H new ATOM 53 N ARG A 4 -6.790 0.761 -3.740 1.00 73.13 N ATOM 54 CA ARG A 4 -5.564 0.083 -3.332 1.00 73.23 C ATOM 55 C ARG A 4 -4.335 0.907 -3.709 1.00 64.44 C ATOM 56 O ARG A 4 -4.115 1.212 -4.880 1.00 15.41 O ATOM 57 CB ARG A 4 -5.481 -1.300 -3.980 1.00 34.12 C ATOM 58 CG ARG A 4 -4.523 -2.246 -3.274 1.00 60.15 C ATOM 59 CD ARG A 4 -5.271 -3.297 -2.469 1.00 21.42 C ATOM 60 NE ARG A 4 -4.402 -3.973 -1.510 1.00 1.04 N ATOM 61 CZ ARG A 4 -4.739 -5.090 -0.873 1.00 75.30 C ATOM 62 NH1 ARG A 4 -5.918 -5.652 -1.093 1.00 11.30 N ATOM 63 NH2 ARG A 4 -3.892 -5.646 -0.016 1.00 71.31 N ATOM 0 H ARG A 4 -6.998 0.693 -4.736 1.00 73.13 H new ATOM 0 HA ARG A 4 -5.586 -0.031 -2.248 1.00 73.23 H new ATOM 0 HB2 ARG A 4 -6.475 -1.746 -3.993 1.00 34.12 H new ATOM 0 HB3 ARG A 4 -5.168 -1.188 -5.018 1.00 34.12 H new ATOM 0 HG2 ARG A 4 -3.885 -2.736 -4.010 1.00 60.15 H new ATOM 0 HG3 ARG A 4 -3.869 -1.677 -2.613 1.00 60.15 H new ATOM 0 HD2 ARG A 4 -6.099 -2.826 -1.939 1.00 21.42 H new ATOM 0 HD3 ARG A 4 -5.704 -4.033 -3.147 1.00 21.42 H new ATOM 0 HE ARG A 4 -3.487 -3.566 -1.318 1.00 1.04 H new ATOM 0 HH11 ARG A 4 -6.570 -5.228 -1.753 1.00 11.30 H new ATOM 0 HH12 ARG A 4 -6.174 -6.509 -0.603 1.00 11.30 H new ATOM 0 HH21 ARG A 4 -2.983 -5.216 0.154 1.00 71.31 H new ATOM 0 HH22 ARG A 4 -4.150 -6.503 0.473 1.00 71.31 H new ATOM 77 N ARG A 5 -3.542 1.267 -2.707 1.00 12.15 N ATOM 78 CA ARG A 5 -2.338 2.057 -2.932 1.00 31.15 C ATOM 79 C ARG A 5 -1.084 1.226 -2.676 1.00 43.54 C ATOM 80 O ARG A 5 -1.148 0.161 -2.058 1.00 71.53 O ATOM 81 CB ARG A 5 -2.335 3.293 -2.029 1.00 2.44 C ATOM 82 CG ARG A 5 -3.556 4.179 -2.206 1.00 45.23 C ATOM 83 CD ARG A 5 -3.176 5.544 -2.762 1.00 52.41 C ATOM 84 NE ARG A 5 -2.164 6.205 -1.945 1.00 31.05 N ATOM 85 CZ ARG A 5 -2.440 6.874 -0.831 1.00 3.43 C ATOM 86 NH1 ARG A 5 -3.691 6.969 -0.404 1.00 2.24 N ATOM 87 NH2 ARG A 5 -1.463 7.448 -0.141 1.00 54.23 N ATOM 0 H ARG A 5 -3.711 1.024 -1.731 1.00 12.15 H new ATOM 0 HA ARG A 5 -2.335 2.376 -3.974 1.00 31.15 H new ATOM 0 HB2 ARG A 5 -2.277 2.972 -0.989 1.00 2.44 H new ATOM 0 HB3 ARG A 5 -1.439 3.879 -2.232 1.00 2.44 H new ATOM 0 HG2 ARG A 5 -4.264 3.695 -2.878 1.00 45.23 H new ATOM 0 HG3 ARG A 5 -4.060 4.302 -1.247 1.00 45.23 H new ATOM 0 HD2 ARG A 5 -2.802 5.430 -3.780 1.00 52.41 H new ATOM 0 HD3 ARG A 5 -4.065 6.173 -2.818 1.00 52.41 H new ATOM 0 HE ARG A 5 -1.191 6.150 -2.246 1.00 31.05 H new ATOM 0 HH11 ARG A 5 -4.445 6.528 -0.931 1.00 2.24 H new ATOM 0 HH12 ARG A 5 -3.900 7.483 0.452 1.00 2.24 H new ATOM 0 HH21 ARG A 5 -0.499 7.376 -0.466 1.00 54.23 H new ATOM 0 HH22 ARG A 5 -1.676 7.961 0.714 1.00 54.23 H new ATOM 101 N CYS A 6 0.054 1.715 -3.156 1.00 63.24 N ATOM 102 CA CYS A 6 1.323 1.017 -2.981 1.00 44.05 C ATOM 103 C CYS A 6 2.448 2.001 -2.675 1.00 41.34 C ATOM 104 O CYS A 6 2.766 2.866 -3.492 1.00 73.21 O ATOM 105 CB CYS A 6 1.661 0.209 -4.236 1.00 41.14 C ATOM 106 SG CYS A 6 0.701 -1.331 -4.411 1.00 35.14 S ATOM 0 H CYS A 6 0.124 2.593 -3.670 1.00 63.24 H new ATOM 0 HA CYS A 6 1.222 0.336 -2.136 1.00 44.05 H new ATOM 0 HB2 CYS A 6 1.490 0.833 -5.113 1.00 41.14 H new ATOM 0 HB3 CYS A 6 2.723 -0.037 -4.222 1.00 41.14 H new ATOM 111 N ILE A 7 3.046 1.861 -1.498 1.00 53.02 N ATOM 112 CA ILE A 7 4.136 2.737 -1.087 1.00 1.10 C ATOM 113 C ILE A 7 5.458 1.977 -1.027 1.00 61.21 C ATOM 114 O ILE A 7 5.495 0.763 -0.830 1.00 53.42 O ATOM 115 CB ILE A 7 3.859 3.375 0.286 1.00 61.53 C ATOM 116 CG1 ILE A 7 3.548 2.293 1.323 1.00 54.20 C ATOM 117 CG2 ILE A 7 2.710 4.367 0.188 1.00 1.43 C ATOM 118 CD1 ILE A 7 3.738 2.750 2.752 1.00 34.42 C ATOM 0 H ILE A 7 2.795 1.150 -0.812 1.00 53.02 H new ATOM 0 HA ILE A 7 4.207 3.526 -1.836 1.00 1.10 H new ATOM 0 HB ILE A 7 4.751 3.913 0.606 1.00 61.53 H new ATOM 0 HG12 ILE A 7 2.518 1.960 1.191 1.00 54.20 H new ATOM 0 HG13 ILE A 7 4.188 1.430 1.138 1.00 54.20 H new ATOM 0 HG21 ILE A 7 2.527 4.809 1.167 1.00 1.43 H new ATOM 0 HG22 ILE A 7 2.967 5.152 -0.523 1.00 1.43 H new ATOM 0 HG23 ILE A 7 1.812 3.851 -0.151 1.00 1.43 H new ATOM 0 HD11 ILE A 7 3.499 1.931 3.431 1.00 34.42 H new ATOM 0 HD12 ILE A 7 4.774 3.055 2.902 1.00 34.42 H new ATOM 0 HD13 ILE A 7 3.078 3.594 2.955 1.00 34.42 H new ATOM 130 N PRO A 8 6.569 2.709 -1.196 1.00 61.13 N ATOM 131 CA PRO A 8 7.913 2.127 -1.162 1.00 1.22 C ATOM 132 C PRO A 8 8.310 1.668 0.238 1.00 74.52 C ATOM 133 O PRO A 8 8.260 2.441 1.193 1.00 32.35 O ATOM 134 CB PRO A 8 8.810 3.278 -1.622 1.00 0.22 C ATOM 135 CG PRO A 8 8.052 4.512 -1.274 1.00 15.23 C ATOM 136 CD PRO A 8 6.598 4.163 -1.433 1.00 61.34 C ATOM 0 HA PRO A 8 7.988 1.236 -1.785 1.00 1.22 H new ATOM 0 HB2 PRO A 8 9.776 3.252 -1.119 1.00 0.22 H new ATOM 0 HB3 PRO A 8 9.007 3.223 -2.693 1.00 0.22 H new ATOM 0 HG2 PRO A 8 8.268 4.828 -0.253 1.00 15.23 H new ATOM 0 HG3 PRO A 8 8.329 5.338 -1.929 1.00 15.23 H new ATOM 0 HD2 PRO A 8 5.975 4.699 -0.717 1.00 61.34 H new ATOM 0 HD3 PRO A 8 6.230 4.416 -2.428 1.00 61.34 H new ATOM 144 N GLY A 9 8.707 0.403 0.352 1.00 34.22 N ATOM 145 CA GLY A 9 9.108 -0.134 1.637 1.00 5.13 C ATOM 146 C GLY A 9 10.611 -0.292 1.758 1.00 50.33 C ATOM 147 O GLY A 9 11.363 0.211 0.924 1.00 72.32 O ATOM 0 H GLY A 9 8.757 -0.258 -0.423 1.00 34.22 H new ATOM 0 HA2 GLY A 9 8.750 0.524 2.429 1.00 5.13 H new ATOM 0 HA3 GLY A 9 8.631 -1.103 1.787 1.00 5.13 H new ATOM 151 N MET A 10 11.050 -0.992 2.799 1.00 61.31 N ATOM 152 CA MET A 10 12.474 -1.212 3.025 1.00 43.23 C ATOM 153 C MET A 10 12.878 -2.621 2.604 1.00 25.43 C ATOM 154 O MET A 10 14.036 -2.872 2.270 1.00 20.13 O ATOM 155 CB MET A 10 12.818 -0.989 4.499 1.00 35.52 C ATOM 156 CG MET A 10 14.233 -0.480 4.722 1.00 70.41 C ATOM 157 SD MET A 10 14.370 0.578 6.175 1.00 70.55 S ATOM 158 CE MET A 10 15.066 2.062 5.449 1.00 13.33 C ATOM 0 H MET A 10 10.441 -1.416 3.499 1.00 61.31 H new ATOM 0 HA MET A 10 13.029 -0.497 2.418 1.00 43.23 H new ATOM 0 HB2 MET A 10 12.113 -0.275 4.924 1.00 35.52 H new ATOM 0 HB3 MET A 10 12.688 -1.926 5.040 1.00 35.52 H new ATOM 0 HG2 MET A 10 14.907 -1.329 4.831 1.00 70.41 H new ATOM 0 HG3 MET A 10 14.558 0.074 3.842 1.00 70.41 H new ATOM 0 HE1 MET A 10 15.210 2.814 6.225 1.00 13.33 H new ATOM 0 HE2 MET A 10 16.026 1.826 4.989 1.00 13.33 H new ATOM 0 HE3 MET A 10 14.386 2.449 4.690 1.00 13.33 H new ATOM 168 N PHE A 11 11.916 -3.540 2.624 1.00 24.34 N ATOM 169 CA PHE A 11 12.173 -4.925 2.245 1.00 30.23 C ATOM 170 C PHE A 11 11.352 -5.314 1.020 1.00 12.12 C ATOM 171 O PHE A 11 11.837 -6.018 0.134 1.00 54.31 O ATOM 172 CB PHE A 11 11.850 -5.863 3.410 1.00 73.32 C ATOM 173 CG PHE A 11 12.471 -5.440 4.711 1.00 33.12 C ATOM 174 CD1 PHE A 11 13.756 -5.840 5.042 1.00 4.15 C ATOM 175 CD2 PHE A 11 11.773 -4.641 5.601 1.00 44.11 C ATOM 176 CE1 PHE A 11 14.330 -5.454 6.240 1.00 53.15 C ATOM 177 CE2 PHE A 11 12.341 -4.250 6.799 1.00 35.34 C ATOM 178 CZ PHE A 11 13.622 -4.657 7.118 1.00 53.31 C ATOM 0 H PHE A 11 10.952 -3.350 2.899 1.00 24.34 H new ATOM 0 HA PHE A 11 13.230 -5.018 1.996 1.00 30.23 H new ATOM 0 HB2 PHE A 11 10.768 -5.917 3.534 1.00 73.32 H new ATOM 0 HB3 PHE A 11 12.193 -6.868 3.163 1.00 73.32 H new ATOM 0 HD1 PHE A 11 14.315 -6.460 4.357 1.00 4.15 H new ATOM 0 HD2 PHE A 11 10.772 -4.319 5.356 1.00 44.11 H new ATOM 0 HE1 PHE A 11 15.331 -5.776 6.488 1.00 53.15 H new ATOM 0 HE2 PHE A 11 11.785 -3.628 7.484 1.00 35.34 H new ATOM 0 HZ PHE A 11 14.069 -4.352 8.053 1.00 53.31 H new ATOM 188 N ARG A 12 10.107 -4.853 0.978 1.00 25.21 N ATOM 189 CA ARG A 12 9.218 -5.154 -0.137 1.00 64.51 C ATOM 190 C ARG A 12 8.129 -4.094 -0.266 1.00 3.23 C ATOM 191 O ARG A 12 7.940 -3.271 0.632 1.00 52.34 O ATOM 192 CB ARG A 12 8.582 -6.534 0.049 1.00 32.14 C ATOM 193 CG ARG A 12 8.185 -6.833 1.485 1.00 62.50 C ATOM 194 CD ARG A 12 7.454 -8.162 1.595 1.00 13.42 C ATOM 195 NE ARG A 12 6.203 -8.039 2.337 1.00 54.32 N ATOM 196 CZ ARG A 12 5.390 -9.061 2.582 1.00 13.21 C ATOM 197 NH1 ARG A 12 5.698 -10.276 2.147 1.00 11.13 N ATOM 198 NH2 ARG A 12 4.269 -8.870 3.262 1.00 14.01 N ATOM 0 H ARG A 12 9.691 -4.269 1.704 1.00 25.21 H new ATOM 0 HA ARG A 12 9.811 -5.154 -1.052 1.00 64.51 H new ATOM 0 HB2 ARG A 12 7.699 -6.606 -0.586 1.00 32.14 H new ATOM 0 HB3 ARG A 12 9.283 -7.296 -0.292 1.00 32.14 H new ATOM 0 HG2 ARG A 12 9.075 -6.853 2.113 1.00 62.50 H new ATOM 0 HG3 ARG A 12 7.547 -6.033 1.862 1.00 62.50 H new ATOM 0 HD2 ARG A 12 7.247 -8.545 0.596 1.00 13.42 H new ATOM 0 HD3 ARG A 12 8.098 -8.890 2.088 1.00 13.42 H new ATOM 0 HE ARG A 12 5.938 -7.118 2.687 1.00 54.32 H new ATOM 0 HH11 ARG A 12 6.560 -10.427 1.623 1.00 11.13 H new ATOM 0 HH12 ARG A 12 5.073 -11.059 2.336 1.00 11.13 H new ATOM 0 HH21 ARG A 12 4.029 -7.937 3.598 1.00 14.01 H new ATOM 0 HH22 ARG A 12 3.646 -9.656 3.449 1.00 14.01 H new ATOM 212 N ALA A 13 7.415 -4.118 -1.386 1.00 40.34 N ATOM 213 CA ALA A 13 6.343 -3.161 -1.632 1.00 24.11 C ATOM 214 C ALA A 13 5.249 -3.280 -0.576 1.00 42.12 C ATOM 215 O ALA A 13 4.766 -4.376 -0.289 1.00 23.13 O ATOM 216 CB ALA A 13 5.763 -3.364 -3.022 1.00 31.33 C ATOM 0 H ALA A 13 7.560 -4.791 -2.139 1.00 40.34 H new ATOM 0 HA ALA A 13 6.763 -2.157 -1.570 1.00 24.11 H new ATOM 0 HB1 ALA A 13 4.964 -2.643 -3.192 1.00 31.33 H new ATOM 0 HB2 ALA A 13 6.545 -3.221 -3.767 1.00 31.33 H new ATOM 0 HB3 ALA A 13 5.363 -4.375 -3.105 1.00 31.33 H new ATOM 222 N TYR A 14 4.861 -2.146 -0.001 1.00 51.41 N ATOM 223 CA TYR A 14 3.826 -2.124 1.023 1.00 14.34 C ATOM 224 C TYR A 14 2.555 -1.461 0.502 1.00 34.02 C ATOM 225 O TYR A 14 2.454 -0.235 0.459 1.00 33.31 O ATOM 226 CB TYR A 14 4.326 -1.387 2.267 1.00 63.03 C ATOM 227 CG TYR A 14 3.595 -1.772 3.534 1.00 44.12 C ATOM 228 CD1 TYR A 14 2.291 -1.352 3.761 1.00 20.40 C ATOM 229 CD2 TYR A 14 4.209 -2.553 4.504 1.00 30.11 C ATOM 230 CE1 TYR A 14 1.618 -1.699 4.917 1.00 71.20 C ATOM 231 CE2 TYR A 14 3.545 -2.908 5.663 1.00 42.13 C ATOM 232 CZ TYR A 14 2.250 -2.478 5.864 1.00 63.03 C ATOM 233 OH TYR A 14 1.585 -2.828 7.017 1.00 55.14 O ATOM 0 H TYR A 14 5.249 -1.230 -0.228 1.00 51.41 H new ATOM 0 HA TYR A 14 3.592 -3.155 1.288 1.00 14.34 H new ATOM 0 HB2 TYR A 14 5.389 -1.589 2.396 1.00 63.03 H new ATOM 0 HB3 TYR A 14 4.222 -0.313 2.109 1.00 63.03 H new ATOM 0 HD1 TYR A 14 1.794 -0.743 3.021 1.00 20.40 H new ATOM 0 HD2 TYR A 14 5.224 -2.889 4.350 1.00 30.11 H new ATOM 0 HE1 TYR A 14 0.604 -1.363 5.078 1.00 71.20 H new ATOM 0 HE2 TYR A 14 4.037 -3.518 6.406 1.00 42.13 H new ATOM 0 HH TYR A 14 2.170 -3.379 7.578 1.00 55.14 H new ATOM 243 N CYS A 15 1.587 -2.280 0.105 1.00 2.32 N ATOM 244 CA CYS A 15 0.322 -1.776 -0.415 1.00 32.21 C ATOM 245 C CYS A 15 -0.771 -1.853 0.646 1.00 62.03 C ATOM 246 O CYS A 15 -0.692 -2.655 1.576 1.00 45.04 O ATOM 247 CB CYS A 15 -0.096 -2.569 -1.655 1.00 31.41 C ATOM 248 SG CYS A 15 1.162 -2.609 -2.972 1.00 4.24 S ATOM 0 H CYS A 15 1.655 -3.297 0.134 1.00 2.32 H new ATOM 0 HA CYS A 15 0.461 -0.731 -0.692 1.00 32.21 H new ATOM 0 HB2 CYS A 15 -0.328 -3.592 -1.358 1.00 31.41 H new ATOM 0 HB3 CYS A 15 -1.013 -2.138 -2.056 1.00 31.41 H new ATOM 253 N TYR A 16 -1.791 -1.014 0.498 1.00 24.44 N ATOM 254 CA TYR A 16 -2.900 -0.985 1.445 1.00 53.13 C ATOM 255 C TYR A 16 -4.173 -0.480 0.775 1.00 42.31 C ATOM 256 O TYR A 16 -4.158 -0.070 -0.385 1.00 55.13 O ATOM 257 CB TYR A 16 -2.554 -0.098 2.642 1.00 52.10 C ATOM 258 CG TYR A 16 -2.079 1.284 2.254 1.00 12.42 C ATOM 259 CD1 TYR A 16 -0.733 1.534 2.011 1.00 4.12 C ATOM 260 CD2 TYR A 16 -2.974 2.340 2.132 1.00 42.53 C ATOM 261 CE1 TYR A 16 -0.295 2.795 1.657 1.00 20.32 C ATOM 262 CE2 TYR A 16 -2.544 3.602 1.777 1.00 75.44 C ATOM 263 CZ TYR A 16 -1.202 3.826 1.540 1.00 25.41 C ATOM 264 OH TYR A 16 -0.771 5.084 1.189 1.00 61.01 O ATOM 0 H TYR A 16 -1.873 -0.346 -0.268 1.00 24.44 H new ATOM 0 HA TYR A 16 -3.073 -2.003 1.795 1.00 53.13 H new ATOM 0 HB2 TYR A 16 -3.432 -0.005 3.281 1.00 52.10 H new ATOM 0 HB3 TYR A 16 -1.780 -0.586 3.234 1.00 52.10 H new ATOM 0 HD1 TYR A 16 -0.019 0.729 2.101 1.00 4.12 H new ATOM 0 HD2 TYR A 16 -4.024 2.170 2.318 1.00 42.53 H new ATOM 0 HE1 TYR A 16 0.754 2.972 1.473 1.00 20.32 H new ATOM 0 HE2 TYR A 16 -3.254 4.411 1.685 1.00 75.44 H new ATOM 0 HH TYR A 16 0.024 5.011 0.621 1.00 61.01 H new ATOM 274 N MET A 17 -5.278 -0.514 1.516 1.00 50.12 N ATOM 275 CA MET A 17 -6.560 -0.058 0.995 1.00 41.10 C ATOM 276 C MET A 17 -6.926 1.308 1.568 1.00 32.12 C ATOM 277 O MET A 17 -7.496 1.405 2.654 1.00 11.35 O ATOM 278 CB MET A 17 -7.658 -1.071 1.327 1.00 72.11 C ATOM 279 CG MET A 17 -7.803 -2.171 0.286 1.00 30.44 C ATOM 280 SD MET A 17 -9.203 -3.258 0.616 1.00 62.40 S ATOM 281 CE MET A 17 -9.540 -3.884 -1.029 1.00 22.05 C ATOM 0 H MET A 17 -5.309 -0.852 2.478 1.00 50.12 H new ATOM 0 HA MET A 17 -6.472 0.033 -0.088 1.00 41.10 H new ATOM 0 HB2 MET A 17 -7.443 -1.524 2.295 1.00 72.11 H new ATOM 0 HB3 MET A 17 -8.608 -0.546 1.424 1.00 72.11 H new ATOM 0 HG2 MET A 17 -7.922 -1.720 -0.699 1.00 30.44 H new ATOM 0 HG3 MET A 17 -6.888 -2.762 0.258 1.00 30.44 H new ATOM 0 HE1 MET A 17 -10.384 -4.573 -0.990 1.00 22.05 H new ATOM 0 HE2 MET A 17 -9.780 -3.053 -1.692 1.00 22.05 H new ATOM 0 HE3 MET A 17 -8.661 -4.407 -1.406 1.00 22.05 H new ATOM 291 N ASP A 18 -6.593 2.361 0.830 1.00 34.42 N ATOM 292 CA ASP A 18 -6.885 3.723 1.264 1.00 0.43 C ATOM 293 C ASP A 18 -8.358 4.056 1.050 1.00 2.31 C ATOM 294 O ASP A 18 -8.695 4.998 0.332 1.00 10.04 O ATOM 295 CB ASP A 18 -6.009 4.721 0.507 1.00 31.42 C ATOM 296 CG ASP A 18 -6.224 6.149 0.972 1.00 12.13 C ATOM 297 OD1 ASP A 18 -6.074 6.407 2.184 1.00 33.32 O ATOM 298 OD2 ASP A 18 -6.543 7.007 0.123 1.00 32.54 O ATOM 0 H ASP A 18 -6.121 2.298 -0.072 1.00 34.42 H new ATOM 0 HA ASP A 18 -6.665 3.794 2.329 1.00 0.43 H new ATOM 0 HB2 ASP A 18 -4.961 4.453 0.639 1.00 31.42 H new ATOM 0 HB3 ASP A 18 -6.224 4.653 -0.559 1.00 31.42 H new TER 303 ASP A 18