USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=5 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= 0.422 (180deg=-0.442) 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 180:sc= 0 USER MOD Single : A 17 MET CE :methyl -149:sc= 0 (180deg=-0.696) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.203 3.443 1.807 1.00 22.40 N ATOM 2 CA GLY A 1 -10.640 3.490 1.608 1.00 32.22 C ATOM 3 C GLY A 1 -11.105 2.538 0.524 1.00 0.13 C ATOM 4 O GLY A 1 -10.992 1.320 0.667 1.00 31.40 O ATOM 0 H2 GLY A 1 -8.976 2.737 2.537 1.00 22.40 H new ATOM 0 HA2 GLY A 1 -11.142 3.244 2.544 1.00 32.22 H new ATOM 0 HA3 GLY A 1 -10.935 4.506 1.346 1.00 32.22 H new ATOM 8 N ARG A 2 -11.631 3.094 -0.563 1.00 42.41 N ATOM 9 CA ARG A 2 -12.118 2.285 -1.674 1.00 54.42 C ATOM 10 C ARG A 2 -11.105 2.260 -2.814 1.00 21.54 C ATOM 11 O ARG A 2 -11.465 2.397 -3.982 1.00 14.40 O ATOM 12 CB ARG A 2 -13.456 2.827 -2.179 1.00 73.25 C ATOM 13 CG ARG A 2 -14.649 2.369 -1.358 1.00 64.53 C ATOM 14 CD ARG A 2 -15.904 3.152 -1.711 1.00 61.14 C ATOM 15 NE ARG A 2 -15.914 4.475 -1.096 1.00 63.44 N ATOM 16 CZ ARG A 2 -16.069 4.679 0.207 1.00 43.31 C ATOM 17 NH1 ARG A 2 -16.227 3.649 1.029 1.00 71.30 N ATOM 18 NH2 ARG A 2 -16.070 5.914 0.692 1.00 35.45 N ATOM 0 H ARG A 2 -11.731 4.100 -0.698 1.00 42.41 H new ATOM 0 HA ARG A 2 -12.259 1.266 -1.314 1.00 54.42 H new ATOM 0 HB2 ARG A 2 -13.421 3.916 -2.176 1.00 73.25 H new ATOM 0 HB3 ARG A 2 -13.597 2.515 -3.214 1.00 73.25 H new ATOM 0 HG2 ARG A 2 -14.822 1.306 -1.528 1.00 64.53 H new ATOM 0 HG3 ARG A 2 -14.430 2.490 -0.297 1.00 64.53 H new ATOM 0 HD2 ARG A 2 -15.974 3.255 -2.794 1.00 61.14 H new ATOM 0 HD3 ARG A 2 -16.782 2.595 -1.386 1.00 61.14 H new ATOM 0 HE ARG A 2 -15.795 5.288 -1.700 1.00 63.44 H new ATOM 0 HH11 ARG A 2 -16.230 2.698 0.660 1.00 71.30 H new ATOM 0 HH12 ARG A 2 -16.346 3.808 2.029 1.00 71.30 H new ATOM 0 HH21 ARG A 2 -15.952 6.709 0.064 1.00 35.45 H new ATOM 0 HH22 ARG A 2 -16.189 6.069 1.693 1.00 35.45 H new ATOM 32 N TYR A 3 -9.834 2.084 -2.466 1.00 4.41 N ATOM 33 CA TYR A 3 -8.768 2.043 -3.458 1.00 72.13 C ATOM 34 C TYR A 3 -7.520 1.371 -2.891 1.00 63.14 C ATOM 35 O TYR A 3 -7.254 1.443 -1.691 1.00 41.14 O ATOM 36 CB TYR A 3 -8.429 3.458 -3.932 1.00 3.05 C ATOM 37 CG TYR A 3 -7.237 3.516 -4.860 1.00 24.23 C ATOM 38 CD1 TYR A 3 -7.241 2.838 -6.072 1.00 33.51 C ATOM 39 CD2 TYR A 3 -6.106 4.252 -4.524 1.00 40.03 C ATOM 40 CE1 TYR A 3 -6.154 2.889 -6.923 1.00 2.33 C ATOM 41 CE2 TYR A 3 -5.015 4.309 -5.369 1.00 54.04 C ATOM 42 CZ TYR A 3 -5.044 3.625 -6.566 1.00 74.23 C ATOM 43 OH TYR A 3 -3.959 3.679 -7.412 1.00 31.43 O ATOM 0 H TYR A 3 -9.518 1.967 -1.503 1.00 4.41 H new ATOM 0 HA TYR A 3 -9.119 1.457 -4.307 1.00 72.13 H new ATOM 0 HB2 TYR A 3 -9.296 3.879 -4.441 1.00 3.05 H new ATOM 0 HB3 TYR A 3 -8.233 4.086 -3.063 1.00 3.05 H new ATOM 0 HD1 TYR A 3 -8.109 2.261 -6.354 1.00 33.51 H new ATOM 0 HD2 TYR A 3 -6.080 4.788 -3.587 1.00 40.03 H new ATOM 0 HE1 TYR A 3 -6.173 2.356 -7.862 1.00 2.33 H new ATOM 0 HE2 TYR A 3 -4.144 4.886 -5.094 1.00 54.04 H new ATOM 0 HH TYR A 3 -3.261 4.240 -7.014 1.00 31.43 H new ATOM 53 N ARG A 4 -6.760 0.719 -3.764 1.00 21.23 N ATOM 54 CA ARG A 4 -5.539 0.035 -3.351 1.00 10.24 C ATOM 55 C ARG A 4 -4.307 0.870 -3.687 1.00 34.11 C ATOM 56 O ARG A 4 -4.023 1.133 -4.855 1.00 32.51 O ATOM 57 CB ARG A 4 -5.443 -1.332 -4.031 1.00 24.31 C ATOM 58 CG ARG A 4 -4.538 -2.311 -3.303 1.00 24.14 C ATOM 59 CD ARG A 4 -5.262 -3.609 -2.981 1.00 53.13 C ATOM 60 NE ARG A 4 -4.337 -4.676 -2.611 1.00 54.51 N ATOM 61 CZ ARG A 4 -4.724 -5.842 -2.102 1.00 64.35 C ATOM 62 NH1 ARG A 4 -6.011 -6.088 -1.906 1.00 22.42 N ATOM 63 NH2 ARG A 4 -3.823 -6.763 -1.790 1.00 32.02 N ATOM 0 H ARG A 4 -6.967 0.649 -4.760 1.00 21.23 H new ATOM 0 HA ARG A 4 -5.577 -0.105 -2.271 1.00 10.24 H new ATOM 0 HB2 ARG A 4 -6.442 -1.761 -4.107 1.00 24.31 H new ATOM 0 HB3 ARG A 4 -5.075 -1.197 -5.048 1.00 24.31 H new ATOM 0 HG2 ARG A 4 -3.663 -2.524 -3.917 1.00 24.14 H new ATOM 0 HG3 ARG A 4 -4.177 -1.857 -2.380 1.00 24.14 H new ATOM 0 HD2 ARG A 4 -5.964 -3.439 -2.165 1.00 53.13 H new ATOM 0 HD3 ARG A 4 -5.848 -3.921 -3.846 1.00 53.13 H new ATOM 0 HE ARG A 4 -3.339 -4.519 -2.751 1.00 54.51 H new ATOM 0 HH11 ARG A 4 -6.707 -5.382 -2.146 1.00 22.42 H new ATOM 0 HH12 ARG A 4 -6.305 -6.983 -1.515 1.00 22.42 H new ATOM 0 HH21 ARG A 4 -2.831 -6.578 -1.940 1.00 32.02 H new ATOM 0 HH22 ARG A 4 -4.121 -7.657 -1.400 1.00 32.02 H new ATOM 77 N ARG A 5 -3.578 1.281 -2.655 1.00 61.24 N ATOM 78 CA ARG A 5 -2.378 2.088 -2.840 1.00 45.24 C ATOM 79 C ARG A 5 -1.122 1.253 -2.607 1.00 75.15 C ATOM 80 O ARG A 5 -1.178 0.182 -2.001 1.00 4.11 O ATOM 81 CB ARG A 5 -2.391 3.286 -1.889 1.00 30.23 C ATOM 82 CG ARG A 5 -3.662 4.114 -1.971 1.00 40.13 C ATOM 83 CD ARG A 5 -3.459 5.506 -1.393 1.00 3.23 C ATOM 84 NE ARG A 5 -2.647 6.347 -2.266 1.00 34.43 N ATOM 85 CZ ARG A 5 -3.129 6.993 -3.321 1.00 72.10 C ATOM 86 NH1 ARG A 5 -4.415 6.896 -3.632 1.00 35.21 N ATOM 87 NH2 ARG A 5 -2.325 7.742 -4.068 1.00 44.52 N ATOM 0 H ARG A 5 -3.797 1.068 -1.682 1.00 61.24 H new ATOM 0 HA ARG A 5 -2.368 2.450 -3.868 1.00 45.24 H new ATOM 0 HB2 ARG A 5 -2.265 2.929 -0.867 1.00 30.23 H new ATOM 0 HB3 ARG A 5 -1.536 3.925 -2.111 1.00 30.23 H new ATOM 0 HG2 ARG A 5 -3.979 4.193 -3.011 1.00 40.13 H new ATOM 0 HG3 ARG A 5 -4.463 3.608 -1.431 1.00 40.13 H new ATOM 0 HD2 ARG A 5 -4.429 5.978 -1.235 1.00 3.23 H new ATOM 0 HD3 ARG A 5 -2.980 5.427 -0.417 1.00 3.23 H new ATOM 0 HE ARG A 5 -1.654 6.444 -2.054 1.00 34.43 H new ATOM 0 HH11 ARG A 5 -5.036 6.324 -3.060 1.00 35.21 H new ATOM 0 HH12 ARG A 5 -4.782 7.393 -4.443 1.00 35.21 H new ATOM 0 HH21 ARG A 5 -1.336 7.821 -3.831 1.00 44.52 H new ATOM 0 HH22 ARG A 5 -2.697 8.238 -4.878 1.00 44.52 H new ATOM 101 N CYS A 6 0.011 1.750 -3.092 1.00 30.11 N ATOM 102 CA CYS A 6 1.280 1.052 -2.939 1.00 34.21 C ATOM 103 C CYS A 6 2.409 2.033 -2.632 1.00 63.20 C ATOM 104 O CYS A 6 2.718 2.909 -3.439 1.00 24.12 O ATOM 105 CB CYS A 6 1.610 0.260 -4.206 1.00 74.32 C ATOM 106 SG CYS A 6 0.655 -1.280 -4.390 1.00 4.23 S ATOM 0 H CYS A 6 0.075 2.635 -3.595 1.00 30.11 H new ATOM 0 HA CYS A 6 1.184 0.361 -2.102 1.00 34.21 H new ATOM 0 HB2 CYS A 6 1.429 0.893 -5.075 1.00 74.32 H new ATOM 0 HB3 CYS A 6 2.673 0.018 -4.204 1.00 74.32 H new ATOM 111 N ILE A 7 3.018 1.879 -1.461 1.00 75.25 N ATOM 112 CA ILE A 7 4.112 2.750 -1.049 1.00 60.30 C ATOM 113 C ILE A 7 5.433 1.991 -1.006 1.00 41.45 C ATOM 114 O ILE A 7 5.472 0.774 -0.825 1.00 2.45 O ATOM 115 CB ILE A 7 3.844 3.373 0.333 1.00 50.31 C ATOM 116 CG1 ILE A 7 3.539 2.279 1.359 1.00 44.54 C ATOM 117 CG2 ILE A 7 2.697 4.367 0.254 1.00 61.12 C ATOM 118 CD1 ILE A 7 3.922 2.653 2.774 1.00 52.42 C ATOM 0 H ILE A 7 2.772 1.159 -0.781 1.00 75.25 H new ATOM 0 HA ILE A 7 4.179 3.546 -1.790 1.00 60.30 H new ATOM 0 HB ILE A 7 4.739 3.907 0.653 1.00 50.31 H new ATOM 0 HG12 ILE A 7 2.474 2.050 1.328 1.00 44.54 H new ATOM 0 HG13 ILE A 7 4.069 1.369 1.076 1.00 44.54 H new ATOM 0 HG21 ILE A 7 2.521 4.798 1.239 1.00 61.12 H new ATOM 0 HG22 ILE A 7 2.951 5.160 -0.449 1.00 61.12 H new ATOM 0 HG23 ILE A 7 1.796 3.856 -0.085 1.00 61.12 H new ATOM 0 HD11 ILE A 7 3.677 1.831 3.447 1.00 52.42 H new ATOM 0 HD12 ILE A 7 4.992 2.853 2.820 1.00 52.42 H new ATOM 0 HD13 ILE A 7 3.373 3.545 3.076 1.00 52.42 H new ATOM 130 N PRO A 8 6.543 2.725 -1.175 1.00 53.22 N ATOM 131 CA PRO A 8 7.888 2.143 -1.158 1.00 44.11 C ATOM 132 C PRO A 8 8.296 1.668 0.233 1.00 4.33 C ATOM 133 O PRO A 8 8.253 2.430 1.197 1.00 45.11 O ATOM 134 CB PRO A 8 8.782 3.299 -1.612 1.00 4.21 C ATOM 135 CG PRO A 8 8.025 4.528 -1.244 1.00 75.13 C ATOM 136 CD PRO A 8 6.570 4.181 -1.397 1.00 14.14 C ATOM 0 HA PRO A 8 7.957 1.259 -1.792 1.00 44.11 H new ATOM 0 HB2 PRO A 8 9.752 3.268 -1.116 1.00 4.21 H new ATOM 0 HB3 PRO A 8 8.971 3.256 -2.685 1.00 4.21 H new ATOM 0 HG2 PRO A 8 8.248 4.832 -0.221 1.00 75.13 H new ATOM 0 HG3 PRO A 8 8.297 5.362 -1.891 1.00 75.13 H new ATOM 0 HD2 PRO A 8 5.952 4.710 -0.671 1.00 14.14 H new ATOM 0 HD3 PRO A 8 6.196 4.444 -2.386 1.00 14.14 H new ATOM 144 N GLY A 9 8.693 0.402 0.329 1.00 22.02 N ATOM 145 CA GLY A 9 9.103 -0.151 1.607 1.00 14.12 C ATOM 146 C GLY A 9 10.607 -0.306 1.715 1.00 72.04 C ATOM 147 O GLY A 9 11.351 0.175 0.862 1.00 41.14 O ATOM 0 H GLY A 9 8.738 -0.250 -0.455 1.00 22.02 H new ATOM 0 HA2 GLY A 9 8.749 0.496 2.410 1.00 14.12 H new ATOM 0 HA3 GLY A 9 8.629 -1.123 1.748 1.00 14.12 H new ATOM 151 N MET A 10 11.057 -0.980 2.769 1.00 0.13 N ATOM 152 CA MET A 10 12.482 -1.197 2.985 1.00 23.42 C ATOM 153 C MET A 10 12.887 -2.607 2.567 1.00 33.44 C ATOM 154 O MET A 10 14.044 -2.854 2.227 1.00 52.50 O ATOM 155 CB MET A 10 12.837 -0.967 4.456 1.00 14.45 C ATOM 156 CG MET A 10 14.252 -0.453 4.666 1.00 2.25 C ATOM 157 SD MET A 10 14.351 0.799 5.961 1.00 30.15 S ATOM 158 CE MET A 10 16.102 1.177 5.934 1.00 71.14 C ATOM 0 H MET A 10 10.455 -1.385 3.486 1.00 0.13 H new ATOM 0 HA MET A 10 13.030 -0.483 2.370 1.00 23.42 H new ATOM 0 HB2 MET A 10 12.133 -0.254 4.884 1.00 14.45 H new ATOM 0 HB3 MET A 10 12.714 -1.903 5.002 1.00 14.45 H new ATOM 0 HG2 MET A 10 14.903 -1.288 4.923 1.00 2.25 H new ATOM 0 HG3 MET A 10 14.625 -0.034 3.731 1.00 2.25 H new ATOM 0 HE1 MET A 10 16.321 1.938 6.683 1.00 71.14 H new ATOM 0 HE2 MET A 10 16.672 0.275 6.156 1.00 71.14 H new ATOM 0 HE3 MET A 10 16.379 1.548 4.947 1.00 71.14 H new ATOM 168 N PHE A 11 11.929 -3.526 2.594 1.00 62.31 N ATOM 169 CA PHE A 11 12.186 -4.911 2.220 1.00 31.11 C ATOM 170 C PHE A 11 11.359 -5.307 1.001 1.00 41.03 C ATOM 171 O PHE A 11 11.839 -6.014 0.113 1.00 23.13 O ATOM 172 CB PHE A 11 11.873 -5.847 3.389 1.00 45.13 C ATOM 173 CG PHE A 11 12.500 -5.417 4.685 1.00 52.12 C ATOM 174 CD1 PHE A 11 13.879 -5.404 4.831 1.00 3.10 C ATOM 175 CD2 PHE A 11 11.714 -5.027 5.757 1.00 42.12 C ATOM 176 CE1 PHE A 11 14.460 -5.012 6.021 1.00 43.10 C ATOM 177 CE2 PHE A 11 12.289 -4.633 6.950 1.00 31.35 C ATOM 178 CZ PHE A 11 13.665 -4.625 7.082 1.00 52.02 C ATOM 0 H PHE A 11 10.966 -3.336 2.871 1.00 62.31 H new ATOM 0 HA PHE A 11 13.242 -5.001 1.966 1.00 31.11 H new ATOM 0 HB2 PHE A 11 10.792 -5.905 3.519 1.00 45.13 H new ATOM 0 HB3 PHE A 11 12.218 -6.851 3.143 1.00 45.13 H new ATOM 0 HD1 PHE A 11 14.506 -5.704 4.004 1.00 3.10 H new ATOM 0 HD2 PHE A 11 10.638 -5.031 5.659 1.00 42.12 H new ATOM 0 HE1 PHE A 11 15.535 -5.008 6.122 1.00 43.10 H new ATOM 0 HE2 PHE A 11 11.664 -4.332 7.778 1.00 31.35 H new ATOM 0 HZ PHE A 11 14.117 -4.317 8.013 1.00 52.02 H new ATOM 188 N ARG A 12 10.112 -4.848 0.965 1.00 53.20 N ATOM 189 CA ARG A 12 9.217 -5.155 -0.144 1.00 62.10 C ATOM 190 C ARG A 12 8.124 -4.097 -0.268 1.00 51.05 C ATOM 191 O ARG A 12 7.940 -3.273 0.626 1.00 72.12 O ATOM 192 CB ARG A 12 8.586 -6.536 0.051 1.00 73.02 C ATOM 193 CG ARG A 12 8.198 -6.831 1.490 1.00 31.44 C ATOM 194 CD ARG A 12 7.170 -7.947 1.572 1.00 42.34 C ATOM 195 NE ARG A 12 7.022 -8.457 2.933 1.00 33.20 N ATOM 196 CZ ARG A 12 6.327 -9.547 3.238 1.00 5.12 C ATOM 197 NH1 ARG A 12 5.721 -10.241 2.284 1.00 60.32 N ATOM 198 NH2 ARG A 12 6.240 -9.947 4.500 1.00 5.22 N ATOM 0 H ARG A 12 9.699 -4.262 1.691 1.00 53.20 H new ATOM 0 HA ARG A 12 9.803 -5.157 -1.063 1.00 62.10 H new ATOM 0 HB2 ARG A 12 7.699 -6.613 -0.578 1.00 73.02 H new ATOM 0 HB3 ARG A 12 9.287 -7.298 -0.291 1.00 73.02 H new ATOM 0 HG2 ARG A 12 9.086 -7.110 2.057 1.00 31.44 H new ATOM 0 HG3 ARG A 12 7.795 -5.929 1.952 1.00 31.44 H new ATOM 0 HD2 ARG A 12 6.207 -7.580 1.216 1.00 42.34 H new ATOM 0 HD3 ARG A 12 7.465 -8.761 0.910 1.00 42.34 H new ATOM 0 HE ARG A 12 7.477 -7.948 3.691 1.00 33.20 H new ATOM 0 HH11 ARG A 12 5.788 -9.938 1.312 1.00 60.32 H new ATOM 0 HH12 ARG A 12 5.188 -11.078 2.522 1.00 60.32 H new ATOM 0 HH21 ARG A 12 6.707 -9.417 5.236 1.00 5.22 H new ATOM 0 HH22 ARG A 12 5.706 -10.784 4.734 1.00 5.22 H new ATOM 212 N ALA A 13 7.403 -4.129 -1.386 1.00 44.02 N ATOM 213 CA ALA A 13 6.328 -3.174 -1.627 1.00 34.21 C ATOM 214 C ALA A 13 5.239 -3.293 -0.565 1.00 74.51 C ATOM 215 O ALA A 13 4.769 -4.391 -0.265 1.00 25.40 O ATOM 216 CB ALA A 13 5.740 -3.382 -3.014 1.00 33.03 C ATOM 0 H ALA A 13 7.544 -4.805 -2.137 1.00 44.02 H new ATOM 0 HA ALA A 13 6.747 -2.170 -1.568 1.00 34.21 H new ATOM 0 HB1 ALA A 13 4.938 -2.663 -3.181 1.00 33.03 H new ATOM 0 HB2 ALA A 13 6.518 -3.239 -3.764 1.00 33.03 H new ATOM 0 HB3 ALA A 13 5.342 -4.394 -3.092 1.00 33.03 H new ATOM 222 N TYR A 14 4.843 -2.158 0.000 1.00 33.34 N ATOM 223 CA TYR A 14 3.812 -2.136 1.029 1.00 72.55 C ATOM 224 C TYR A 14 2.541 -1.466 0.513 1.00 23.32 C ATOM 225 O TYR A 14 2.444 -0.240 0.476 1.00 52.04 O ATOM 226 CB TYR A 14 4.319 -1.404 2.272 1.00 30.24 C ATOM 227 CG TYR A 14 3.597 -1.794 3.542 1.00 24.32 C ATOM 228 CD1 TYR A 14 2.290 -1.387 3.776 1.00 54.33 C ATOM 229 CD2 TYR A 14 4.222 -2.573 4.509 1.00 12.32 C ATOM 230 CE1 TYR A 14 1.625 -1.740 4.935 1.00 15.34 C ATOM 231 CE2 TYR A 14 3.567 -2.933 5.669 1.00 40.14 C ATOM 232 CZ TYR A 14 2.269 -2.515 5.878 1.00 35.53 C ATOM 233 OH TYR A 14 1.611 -2.869 7.033 1.00 31.14 O ATOM 0 H TYR A 14 5.221 -1.241 -0.238 1.00 33.34 H new ATOM 0 HA TYR A 14 3.576 -3.167 1.293 1.00 72.55 H new ATOM 0 HB2 TYR A 14 5.383 -1.605 2.393 1.00 30.24 H new ATOM 0 HB3 TYR A 14 4.213 -0.330 2.119 1.00 30.24 H new ATOM 0 HD1 TYR A 14 1.783 -0.783 3.038 1.00 54.33 H new ATOM 0 HD2 TYR A 14 5.238 -2.902 4.350 1.00 12.32 H new ATOM 0 HE1 TYR A 14 0.610 -1.412 5.101 1.00 15.34 H new ATOM 0 HE2 TYR A 14 4.068 -3.539 6.409 1.00 40.14 H new ATOM 0 HH TYR A 14 2.202 -3.416 7.592 1.00 31.14 H new ATOM 243 N CYS A 15 1.569 -2.282 0.119 1.00 5.25 N ATOM 244 CA CYS A 15 0.305 -1.772 -0.395 1.00 51.02 C ATOM 245 C CYS A 15 -0.789 -1.863 0.666 1.00 73.41 C ATOM 246 O CYS A 15 -0.707 -2.673 1.588 1.00 64.03 O ATOM 247 CB CYS A 15 -0.116 -2.551 -1.643 1.00 35.44 C ATOM 248 SG CYS A 15 1.139 -2.569 -2.963 1.00 14.43 S ATOM 0 H CYS A 15 1.633 -3.300 0.146 1.00 5.25 H new ATOM 0 HA CYS A 15 0.446 -0.724 -0.660 1.00 51.02 H new ATOM 0 HB2 CYS A 15 -0.344 -3.578 -1.358 1.00 35.44 H new ATOM 0 HB3 CYS A 15 -1.036 -2.118 -2.036 1.00 35.44 H new ATOM 253 N TYR A 16 -1.812 -1.028 0.526 1.00 73.22 N ATOM 254 CA TYR A 16 -2.922 -1.011 1.472 1.00 34.15 C ATOM 255 C TYR A 16 -4.197 -0.504 0.808 1.00 45.30 C ATOM 256 O TYR A 16 -4.184 -0.083 -0.348 1.00 54.52 O ATOM 257 CB TYR A 16 -2.579 -0.133 2.678 1.00 15.11 C ATOM 258 CG TYR A 16 -2.120 1.257 2.303 1.00 10.15 C ATOM 259 CD1 TYR A 16 -3.036 2.286 2.116 1.00 14.15 C ATOM 260 CD2 TYR A 16 -0.770 1.545 2.137 1.00 61.00 C ATOM 261 CE1 TYR A 16 -2.620 3.559 1.774 1.00 41.43 C ATOM 262 CE2 TYR A 16 -0.346 2.813 1.795 1.00 42.02 C ATOM 263 CZ TYR A 16 -1.276 3.817 1.614 1.00 3.24 C ATOM 264 OH TYR A 16 -0.858 5.083 1.274 1.00 60.42 O ATOM 0 H TYR A 16 -1.896 -0.353 -0.234 1.00 73.22 H new ATOM 0 HA TYR A 16 -3.092 -2.033 1.811 1.00 34.15 H new ATOM 0 HB2 TYR A 16 -3.455 -0.056 3.322 1.00 15.11 H new ATOM 0 HB3 TYR A 16 -1.797 -0.620 3.261 1.00 15.11 H new ATOM 0 HD1 TYR A 16 -4.090 2.087 2.240 1.00 14.15 H new ATOM 0 HD2 TYR A 16 -0.040 0.762 2.278 1.00 61.00 H new ATOM 0 HE1 TYR A 16 -3.345 4.347 1.633 1.00 41.43 H new ATOM 0 HE2 TYR A 16 0.707 3.019 1.670 1.00 42.02 H new ATOM 0 HH TYR A 16 0.119 5.096 1.202 1.00 60.42 H new ATOM 274 N MET A 17 -5.300 -0.549 1.549 1.00 53.10 N ATOM 275 CA MET A 17 -6.586 -0.093 1.033 1.00 13.53 C ATOM 276 C MET A 17 -6.928 1.292 1.569 1.00 5.45 C ATOM 277 O MET A 17 -7.506 1.425 2.649 1.00 1.31 O ATOM 278 CB MET A 17 -7.690 -1.085 1.407 1.00 74.03 C ATOM 279 CG MET A 17 -7.882 -2.193 0.385 1.00 54.30 C ATOM 280 SD MET A 17 -8.632 -1.606 -1.145 1.00 54.23 S ATOM 281 CE MET A 17 -8.943 -3.157 -1.988 1.00 14.53 C ATOM 0 H MET A 17 -5.329 -0.896 2.508 1.00 53.10 H new ATOM 0 HA MET A 17 -6.513 -0.034 -0.053 1.00 13.53 H new ATOM 0 HB2 MET A 17 -7.455 -1.530 2.374 1.00 74.03 H new ATOM 0 HB3 MET A 17 -8.629 -0.544 1.525 1.00 74.03 H new ATOM 0 HG2 MET A 17 -6.916 -2.646 0.161 1.00 54.30 H new ATOM 0 HG3 MET A 17 -8.509 -2.974 0.816 1.00 54.30 H new ATOM 0 HE1 MET A 17 -8.871 -3.006 -3.065 1.00 14.53 H new ATOM 0 HE2 MET A 17 -8.205 -3.896 -1.675 1.00 14.53 H new ATOM 0 HE3 MET A 17 -9.942 -3.513 -1.737 1.00 14.53 H new ATOM 291 N ASP A 18 -6.566 2.322 0.813 1.00 41.14 N ATOM 292 CA ASP A 18 -6.835 3.698 1.212 1.00 64.04 C ATOM 293 C ASP A 18 -8.302 4.051 0.994 1.00 53.14 C ATOM 294 O ASP A 18 -8.623 5.007 0.287 1.00 74.04 O ATOM 295 CB ASP A 18 -5.943 4.662 0.429 1.00 53.10 C ATOM 296 CG ASP A 18 -5.918 6.051 1.039 1.00 53.13 C ATOM 297 OD1 ASP A 18 -5.077 6.294 1.928 1.00 22.32 O ATOM 298 OD2 ASP A 18 -6.739 6.897 0.623 1.00 42.33 O ATOM 0 H ASP A 18 -6.084 2.230 -0.081 1.00 41.14 H new ATOM 0 HA ASP A 18 -6.613 3.792 2.275 1.00 64.04 H new ATOM 0 HB2 ASP A 18 -4.928 4.266 0.393 1.00 53.10 H new ATOM 0 HB3 ASP A 18 -6.297 4.726 -0.600 1.00 53.10 H new TER 303 ASP A 18