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= 0.424 (180deg=-0.486) 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 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.146 3.478 1.804 1.00 32.41 N ATOM 2 CA GLY A 1 -10.584 3.541 1.614 1.00 73.25 C ATOM 3 C GLY A 1 -11.071 2.579 0.549 1.00 73.32 C ATOM 4 O GLY A 1 -10.979 1.362 0.714 1.00 33.32 O ATOM 0 H2 GLY A 1 -8.924 2.781 2.543 1.00 32.41 H new ATOM 0 HA2 GLY A 1 -11.082 3.316 2.557 1.00 73.25 H new ATOM 0 HA3 GLY A 1 -10.867 4.557 1.338 1.00 73.25 H new ATOM 8 N ARG A 2 -11.591 3.124 -0.546 1.00 53.21 N ATOM 9 CA ARG A 2 -12.096 2.305 -1.641 1.00 4.31 C ATOM 10 C ARG A 2 -11.095 2.255 -2.791 1.00 21.30 C ATOM 11 O ARG A 2 -11.470 2.376 -3.959 1.00 24.44 O ATOM 12 CB ARG A 2 -13.436 2.850 -2.138 1.00 31.25 C ATOM 13 CG ARG A 2 -14.624 2.410 -1.297 1.00 3.33 C ATOM 14 CD ARG A 2 -15.881 2.265 -2.140 1.00 72.52 C ATOM 15 NE ARG A 2 -17.090 2.259 -1.324 1.00 5.22 N ATOM 16 CZ ARG A 2 -17.596 3.343 -0.747 1.00 55.11 C ATOM 17 NH1 ARG A 2 -16.999 4.518 -0.900 1.00 4.03 N ATOM 18 NH2 ARG A 2 -18.699 3.256 -0.017 1.00 42.44 N ATOM 0 H ARG A 2 -11.674 4.129 -0.698 1.00 53.21 H new ATOM 0 HA ARG A 2 -12.241 1.292 -1.266 1.00 4.31 H new ATOM 0 HB2 ARG A 2 -13.394 3.939 -2.149 1.00 31.25 H new ATOM 0 HB3 ARG A 2 -13.591 2.526 -3.167 1.00 31.25 H new ATOM 0 HG2 ARG A 2 -14.397 1.460 -0.814 1.00 3.33 H new ATOM 0 HG3 ARG A 2 -14.799 3.137 -0.504 1.00 3.33 H new ATOM 0 HD2 ARG A 2 -15.932 3.084 -2.858 1.00 72.52 H new ATOM 0 HD3 ARG A 2 -15.827 1.340 -2.715 1.00 72.52 H new ATOM 0 HE ARG A 2 -17.575 1.372 -1.189 1.00 5.22 H new ATOM 0 HH11 ARG A 2 -16.150 4.590 -1.461 1.00 4.03 H new ATOM 0 HH12 ARG A 2 -17.389 5.350 -0.456 1.00 4.03 H new ATOM 0 HH21 ARG A 2 -19.161 2.355 0.103 1.00 42.44 H new ATOM 0 HH22 ARG A 2 -19.085 4.090 0.425 1.00 42.44 H new ATOM 32 N TYR A 3 -9.823 2.079 -2.454 1.00 15.14 N ATOM 33 CA TYR A 3 -8.767 2.019 -3.460 1.00 3.02 C ATOM 34 C TYR A 3 -7.516 1.352 -2.896 1.00 44.22 C ATOM 35 O TYR A 3 -7.237 1.442 -1.700 1.00 14.04 O ATOM 36 CB TYR A 3 -8.430 3.423 -3.959 1.00 61.10 C ATOM 37 CG TYR A 3 -7.248 3.463 -4.902 1.00 51.22 C ATOM 38 CD1 TYR A 3 -7.268 2.763 -6.102 1.00 24.12 C ATOM 39 CD2 TYR A 3 -6.112 4.200 -4.592 1.00 31.54 C ATOM 40 CE1 TYR A 3 -6.190 2.795 -6.966 1.00 25.32 C ATOM 41 CE2 TYR A 3 -5.030 4.239 -5.450 1.00 35.51 C ATOM 42 CZ TYR A 3 -5.073 3.535 -6.635 1.00 12.14 C ATOM 43 OH TYR A 3 -3.998 3.571 -7.494 1.00 64.31 O ATOM 0 H TYR A 3 -9.497 1.975 -1.493 1.00 15.14 H new ATOM 0 HA TYR A 3 -9.129 1.421 -4.297 1.00 3.02 H new ATOM 0 HB2 TYR A 3 -9.302 3.839 -4.464 1.00 61.10 H new ATOM 0 HB3 TYR A 3 -8.222 4.064 -3.102 1.00 61.10 H new ATOM 0 HD1 TYR A 3 -8.141 2.184 -6.364 1.00 24.12 H new ATOM 0 HD2 TYR A 3 -6.074 4.752 -3.664 1.00 31.54 H new ATOM 0 HE1 TYR A 3 -6.221 2.244 -7.895 1.00 25.32 H new ATOM 0 HE2 TYR A 3 -4.155 4.818 -5.194 1.00 35.51 H new ATOM 0 HH TYR A 3 -3.294 4.137 -7.114 1.00 64.31 H new ATOM 53 N ARG A 4 -6.767 0.682 -3.764 1.00 61.13 N ATOM 54 CA ARG A 4 -5.546 0.000 -3.356 1.00 14.14 C ATOM 55 C ARG A 4 -4.315 0.831 -3.703 1.00 74.23 C ATOM 56 O ARG A 4 -4.037 1.085 -4.876 1.00 2.32 O ATOM 57 CB ARG A 4 -5.454 -1.371 -4.024 1.00 50.44 C ATOM 58 CG ARG A 4 -4.548 -2.349 -3.293 1.00 41.10 C ATOM 59 CD ARG A 4 -5.116 -3.759 -3.314 1.00 23.11 C ATOM 60 NE ARG A 4 -4.531 -4.600 -2.272 1.00 4.33 N ATOM 61 CZ ARG A 4 -4.756 -5.906 -2.169 1.00 55.40 C ATOM 62 NH1 ARG A 4 -5.546 -6.516 -3.041 1.00 4.42 N ATOM 63 NH2 ARG A 4 -4.187 -6.603 -1.194 1.00 61.44 N ATOM 0 H ARG A 4 -6.985 0.597 -4.757 1.00 61.13 H new ATOM 0 HA ARG A 4 -5.579 -0.132 -2.275 1.00 14.14 H new ATOM 0 HB2 ARG A 4 -6.454 -1.799 -4.094 1.00 50.44 H new ATOM 0 HB3 ARG A 4 -5.090 -1.245 -5.043 1.00 50.44 H new ATOM 0 HG2 ARG A 4 -3.561 -2.347 -3.755 1.00 41.10 H new ATOM 0 HG3 ARG A 4 -4.418 -2.024 -2.261 1.00 41.10 H new ATOM 0 HD2 ARG A 4 -6.197 -3.716 -3.181 1.00 23.11 H new ATOM 0 HD3 ARG A 4 -4.932 -4.210 -4.289 1.00 23.11 H new ATOM 0 HE ARG A 4 -3.917 -4.161 -1.586 1.00 4.33 H new ATOM 0 HH11 ARG A 4 -5.983 -5.983 -3.793 1.00 4.42 H new ATOM 0 HH12 ARG A 4 -5.717 -7.518 -2.960 1.00 4.42 H new ATOM 0 HH21 ARG A 4 -3.577 -6.137 -0.523 1.00 61.44 H new ATOM 0 HH22 ARG A 4 -4.360 -7.605 -1.115 1.00 61.44 H new ATOM 77 N ARG A 5 -3.583 1.254 -2.679 1.00 45.14 N ATOM 78 CA ARG A 5 -2.384 2.059 -2.877 1.00 4.25 C ATOM 79 C ARG A 5 -1.127 1.230 -2.630 1.00 0.41 C ATOM 80 O ARG A 5 -1.183 0.161 -2.021 1.00 20.21 O ATOM 81 CB ARG A 5 -2.398 3.271 -1.945 1.00 12.32 C ATOM 82 CG ARG A 5 -3.655 4.116 -2.065 1.00 41.21 C ATOM 83 CD ARG A 5 -3.448 5.510 -1.488 1.00 55.33 C ATOM 84 NE ARG A 5 -4.458 6.454 -1.961 1.00 10.22 N ATOM 85 CZ ARG A 5 -4.395 7.069 -3.136 1.00 53.42 C ATOM 86 NH1 ARG A 5 -3.377 6.841 -3.955 1.00 1.24 N ATOM 87 NH2 ARG A 5 -5.353 7.914 -3.495 1.00 40.40 N ATOM 0 H ARG A 5 -3.799 1.053 -1.703 1.00 45.14 H new ATOM 0 HA ARG A 5 -2.375 2.404 -3.911 1.00 4.25 H new ATOM 0 HB2 ARG A 5 -2.298 2.928 -0.915 1.00 12.32 H new ATOM 0 HB3 ARG A 5 -1.530 3.894 -2.160 1.00 12.32 H new ATOM 0 HG2 ARG A 5 -3.943 4.194 -3.113 1.00 41.21 H new ATOM 0 HG3 ARG A 5 -4.476 3.624 -1.544 1.00 41.21 H new ATOM 0 HD2 ARG A 5 -3.480 5.460 -0.400 1.00 55.33 H new ATOM 0 HD3 ARG A 5 -2.457 5.872 -1.762 1.00 55.33 H new ATOM 0 HE ARG A 5 -5.255 6.651 -1.356 1.00 10.22 H new ATOM 0 HH11 ARG A 5 -2.639 6.191 -3.683 1.00 1.24 H new ATOM 0 HH12 ARG A 5 -3.332 7.315 -4.857 1.00 1.24 H new ATOM 0 HH21 ARG A 5 -6.138 8.091 -2.868 1.00 40.40 H new ATOM 0 HH22 ARG A 5 -5.304 8.386 -4.398 1.00 40.40 H new ATOM 101 N CYS A 6 0.009 1.729 -3.110 1.00 24.44 N ATOM 102 CA CYS A 6 1.280 1.036 -2.941 1.00 53.31 C ATOM 103 C CYS A 6 2.401 2.022 -2.630 1.00 61.43 C ATOM 104 O CYS A 6 2.714 2.898 -3.437 1.00 44.33 O ATOM 105 CB CYS A 6 1.621 0.241 -4.204 1.00 31.25 C ATOM 106 SG CYS A 6 0.666 -1.298 -4.396 1.00 11.50 S ATOM 0 H CYS A 6 0.074 2.611 -3.619 1.00 24.44 H new ATOM 0 HA CYS A 6 1.182 0.349 -2.101 1.00 53.31 H new ATOM 0 HB2 CYS A 6 1.450 0.873 -5.075 1.00 31.25 H new ATOM 0 HB3 CYS A 6 2.683 -0.003 -4.191 1.00 31.25 H new ATOM 111 N ILE A 7 3.002 1.874 -1.454 1.00 53.12 N ATOM 112 CA ILE A 7 4.088 2.751 -1.035 1.00 13.42 C ATOM 113 C ILE A 7 5.416 1.999 -0.988 1.00 4.30 C ATOM 114 O ILE A 7 5.461 0.782 -0.808 1.00 45.12 O ATOM 115 CB ILE A 7 3.812 3.369 0.349 1.00 15.23 C ATOM 116 CG1 ILE A 7 3.509 2.271 1.370 1.00 22.21 C ATOM 117 CG2 ILE A 7 2.659 4.357 0.264 1.00 63.31 C ATOM 118 CD1 ILE A 7 3.730 2.702 2.803 1.00 3.13 C ATOM 0 H ILE A 7 2.755 1.155 -0.774 1.00 53.12 H new ATOM 0 HA ILE A 7 4.151 3.550 -1.774 1.00 13.42 H new ATOM 0 HB ILE A 7 4.702 3.906 0.677 1.00 15.23 H new ATOM 0 HG12 ILE A 7 2.474 1.951 1.251 1.00 22.21 H new ATOM 0 HG13 ILE A 7 4.137 1.406 1.158 1.00 22.21 H new ATOM 0 HG21 ILE A 7 2.474 4.786 1.249 1.00 63.31 H new ATOM 0 HG22 ILE A 7 2.912 5.152 -0.437 1.00 63.31 H new ATOM 0 HG23 ILE A 7 1.763 3.841 -0.081 1.00 63.31 H new ATOM 0 HD11 ILE A 7 3.496 1.874 3.472 1.00 3.13 H new ATOM 0 HD12 ILE A 7 4.771 2.995 2.938 1.00 3.13 H new ATOM 0 HD13 ILE A 7 3.082 3.548 3.032 1.00 3.13 H new ATOM 130 N PRO A 8 6.520 2.739 -1.152 1.00 1.21 N ATOM 131 CA PRO A 8 7.869 2.164 -1.129 1.00 12.33 C ATOM 132 C PRO A 8 8.274 1.689 0.263 1.00 75.12 C ATOM 133 O PRO A 8 8.221 2.449 1.228 1.00 21.40 O ATOM 134 CB PRO A 8 8.759 3.327 -1.578 1.00 43.35 C ATOM 135 CG PRO A 8 7.993 4.551 -1.211 1.00 14.43 C ATOM 136 CD PRO A 8 6.541 4.196 -1.370 1.00 10.51 C ATOM 0 HA PRO A 8 7.946 1.281 -1.764 1.00 12.33 H new ATOM 0 HB2 PRO A 8 9.727 3.301 -1.078 1.00 43.35 H new ATOM 0 HB3 PRO A 8 8.952 3.287 -2.650 1.00 43.35 H new ATOM 0 HG2 PRO A 8 8.210 4.855 -0.187 1.00 14.43 H new ATOM 0 HG3 PRO A 8 8.263 5.388 -1.855 1.00 14.43 H new ATOM 0 HD2 PRO A 8 5.918 4.720 -0.645 1.00 10.51 H new ATOM 0 HD3 PRO A 8 6.169 4.460 -2.360 1.00 10.51 H new ATOM 144 N GLY A 9 8.678 0.426 0.359 1.00 62.24 N ATOM 145 CA GLY A 9 9.086 -0.127 1.636 1.00 3.04 C ATOM 146 C GLY A 9 10.591 -0.281 1.747 1.00 4.50 C ATOM 147 O GLY A 9 11.336 0.228 0.912 1.00 60.02 O ATOM 0 H GLY A 9 8.730 -0.224 -0.425 1.00 62.24 H new ATOM 0 HA2 GLY A 9 8.730 0.519 2.439 1.00 3.04 H new ATOM 0 HA3 GLY A 9 8.613 -1.099 1.775 1.00 3.04 H new ATOM 151 N MET A 10 11.037 -0.986 2.782 1.00 43.03 N ATOM 152 CA MET A 10 12.460 -1.206 3.000 1.00 34.12 C ATOM 153 C MET A 10 12.868 -2.610 2.564 1.00 60.10 C ATOM 154 O MET A 10 14.020 -2.851 2.206 1.00 52.15 O ATOM 155 CB MET A 10 12.813 -0.993 4.473 1.00 4.20 C ATOM 156 CG MET A 10 14.228 -0.483 4.694 1.00 54.11 C ATOM 157 SD MET A 10 14.302 0.863 5.890 1.00 23.11 S ATOM 158 CE MET A 10 15.448 0.187 7.089 1.00 14.03 C ATOM 0 H MET A 10 10.432 -1.414 3.483 1.00 43.03 H new ATOM 0 HA MET A 10 13.009 -0.484 2.395 1.00 34.12 H new ATOM 0 HB2 MET A 10 12.108 -0.284 4.908 1.00 4.20 H new ATOM 0 HB3 MET A 10 12.688 -1.935 5.007 1.00 4.20 H new ATOM 0 HG2 MET A 10 14.856 -1.304 5.038 1.00 54.11 H new ATOM 0 HG3 MET A 10 14.640 -0.143 3.744 1.00 54.11 H new ATOM 0 HE1 MET A 10 15.597 0.906 7.895 1.00 14.03 H new ATOM 0 HE2 MET A 10 15.042 -0.738 7.498 1.00 14.03 H new ATOM 0 HE3 MET A 10 16.402 -0.018 6.604 1.00 14.03 H new ATOM 168 N PHE A 11 11.913 -3.535 2.599 1.00 4.04 N ATOM 169 CA PHE A 11 12.172 -4.915 2.210 1.00 13.23 C ATOM 170 C PHE A 11 11.350 -5.298 0.983 1.00 11.31 C ATOM 171 O PHE A 11 11.835 -5.995 0.090 1.00 71.30 O ATOM 172 CB PHE A 11 11.851 -5.863 3.368 1.00 1.14 C ATOM 173 CG PHE A 11 12.470 -5.448 4.671 1.00 62.42 C ATOM 174 CD1 PHE A 11 13.787 -5.762 4.960 1.00 61.02 C ATOM 175 CD2 PHE A 11 11.732 -4.741 5.608 1.00 20.20 C ATOM 176 CE1 PHE A 11 14.359 -5.380 6.159 1.00 13.11 C ATOM 177 CE2 PHE A 11 12.299 -4.356 6.809 1.00 51.14 C ATOM 178 CZ PHE A 11 13.613 -4.677 7.086 1.00 14.52 C ATOM 0 H PHE A 11 10.953 -3.353 2.893 1.00 4.04 H new ATOM 0 HA PHE A 11 13.229 -5.003 1.960 1.00 13.23 H new ATOM 0 HB2 PHE A 11 10.769 -5.921 3.491 1.00 1.14 H new ATOM 0 HB3 PHE A 11 12.197 -6.865 3.113 1.00 1.14 H new ATOM 0 HD1 PHE A 11 14.375 -6.312 4.240 1.00 61.02 H new ATOM 0 HD2 PHE A 11 10.703 -4.488 5.398 1.00 20.20 H new ATOM 0 HE1 PHE A 11 15.388 -5.631 6.371 1.00 13.11 H new ATOM 0 HE2 PHE A 11 11.714 -3.804 7.530 1.00 51.14 H new ATOM 0 HZ PHE A 11 14.057 -4.380 8.025 1.00 14.52 H new ATOM 188 N ARG A 12 10.103 -4.839 0.946 1.00 74.42 N ATOM 189 CA ARG A 12 9.213 -5.133 -0.170 1.00 0.44 C ATOM 190 C ARG A 12 8.119 -4.077 -0.286 1.00 62.40 C ATOM 191 O ARG A 12 7.927 -3.265 0.619 1.00 14.54 O ATOM 192 CB ARG A 12 8.584 -6.517 0.002 1.00 11.54 C ATOM 193 CG ARG A 12 8.192 -6.834 1.437 1.00 41.10 C ATOM 194 CD ARG A 12 7.380 -8.116 1.522 1.00 64.42 C ATOM 195 NE ARG A 12 6.080 -7.986 0.867 1.00 14.23 N ATOM 196 CZ ARG A 12 5.075 -7.273 1.363 1.00 4.32 C ATOM 197 NH1 ARG A 12 5.218 -6.632 2.513 1.00 44.31 N ATOM 198 NH2 ARG A 12 3.923 -7.204 0.708 1.00 11.13 N ATOM 0 H ARG A 12 9.687 -4.262 1.677 1.00 74.42 H new ATOM 0 HA ARG A 12 9.804 -5.121 -1.086 1.00 0.44 H new ATOM 0 HB2 ARG A 12 7.699 -6.586 -0.631 1.00 11.54 H new ATOM 0 HB3 ARG A 12 9.287 -7.272 -0.349 1.00 11.54 H new ATOM 0 HG2 ARG A 12 9.090 -6.929 2.048 1.00 41.10 H new ATOM 0 HG3 ARG A 12 7.613 -6.007 1.848 1.00 41.10 H new ATOM 0 HD2 ARG A 12 7.939 -8.930 1.060 1.00 64.42 H new ATOM 0 HD3 ARG A 12 7.233 -8.383 2.568 1.00 64.42 H new ATOM 0 HE ARG A 12 5.937 -8.469 -0.020 1.00 14.23 H new ATOM 0 HH11 ARG A 12 6.101 -6.685 3.020 1.00 44.31 H new ATOM 0 HH12 ARG A 12 4.445 -6.085 2.892 1.00 44.31 H new ATOM 0 HH21 ARG A 12 3.809 -7.699 -0.177 1.00 11.13 H new ATOM 0 HH22 ARG A 12 3.152 -6.656 1.089 1.00 11.13 H new ATOM 212 N ALA A 13 7.401 -4.094 -1.406 1.00 3.14 N ATOM 213 CA ALA A 13 6.326 -3.139 -1.640 1.00 24.33 C ATOM 214 C ALA A 13 5.233 -3.275 -0.583 1.00 50.41 C ATOM 215 O ALA A 13 4.761 -4.376 -0.303 1.00 71.21 O ATOM 216 CB ALA A 13 5.744 -3.331 -3.031 1.00 75.42 C ATOM 0 H ALA A 13 7.546 -4.760 -2.165 1.00 3.14 H new ATOM 0 HA ALA A 13 6.742 -2.134 -1.568 1.00 24.33 H new ATOM 0 HB1 ALA A 13 4.942 -2.611 -3.192 1.00 75.42 H new ATOM 0 HB2 ALA A 13 6.524 -3.178 -3.776 1.00 75.42 H new ATOM 0 HB3 ALA A 13 5.348 -4.342 -3.123 1.00 75.42 H new ATOM 222 N TYR A 14 4.837 -2.149 -0.001 1.00 21.04 N ATOM 223 CA TYR A 14 3.803 -2.141 1.026 1.00 12.43 C ATOM 224 C TYR A 14 2.530 -1.479 0.512 1.00 64.43 C ATOM 225 O TYR A 14 2.422 -0.250 0.483 1.00 5.24 O ATOM 226 CB TYR A 14 4.301 -1.416 2.277 1.00 31.21 C ATOM 227 CG TYR A 14 3.577 -1.823 3.540 1.00 30.13 C ATOM 228 CD1 TYR A 14 2.282 -1.390 3.792 1.00 73.25 C ATOM 229 CD2 TYR A 14 4.191 -2.639 4.485 1.00 33.11 C ATOM 230 CE1 TYR A 14 1.616 -1.757 4.945 1.00 5.14 C ATOM 231 CE2 TYR A 14 3.532 -3.012 5.641 1.00 51.34 C ATOM 232 CZ TYR A 14 2.247 -2.569 5.867 1.00 51.42 C ATOM 233 OH TYR A 14 1.587 -2.939 7.016 1.00 42.30 O ATOM 0 H TYR A 14 5.217 -1.229 -0.223 1.00 21.04 H new ATOM 0 HA TYR A 14 3.574 -3.175 1.282 1.00 12.43 H new ATOM 0 HB2 TYR A 14 5.366 -1.611 2.400 1.00 31.21 H new ATOM 0 HB3 TYR A 14 4.188 -0.341 2.133 1.00 31.21 H new ATOM 0 HD1 TYR A 14 1.786 -0.754 3.073 1.00 73.25 H new ATOM 0 HD2 TYR A 14 5.199 -2.986 4.312 1.00 33.11 H new ATOM 0 HE1 TYR A 14 0.609 -1.411 5.124 1.00 5.14 H new ATOM 0 HE2 TYR A 14 4.022 -3.648 6.364 1.00 51.34 H new ATOM 0 HH TYR A 14 2.169 -3.512 7.558 1.00 42.30 H new ATOM 243 N CYS A 15 1.564 -2.297 0.107 1.00 31.54 N ATOM 244 CA CYS A 15 0.297 -1.791 -0.406 1.00 72.42 C ATOM 245 C CYS A 15 -0.796 -1.888 0.654 1.00 24.41 C ATOM 246 O CYS A 15 -0.716 -2.706 1.570 1.00 34.13 O ATOM 247 CB CYS A 15 -0.119 -2.571 -1.655 1.00 60.02 C ATOM 248 SG CYS A 15 1.140 -2.593 -2.971 1.00 11.03 S ATOM 0 H CYS A 15 1.635 -3.314 0.124 1.00 31.54 H new ATOM 0 HA CYS A 15 0.433 -0.742 -0.669 1.00 72.42 H new ATOM 0 HB2 CYS A 15 -0.349 -3.598 -1.370 1.00 60.02 H new ATOM 0 HB3 CYS A 15 -1.037 -2.138 -2.052 1.00 60.02 H new ATOM 253 N TYR A 16 -1.817 -1.047 0.521 1.00 23.35 N ATOM 254 CA TYR A 16 -2.924 -1.036 1.470 1.00 41.01 C ATOM 255 C TYR A 16 -4.199 -0.518 0.811 1.00 40.13 C ATOM 256 O TYR A 16 -4.183 -0.086 -0.343 1.00 42.20 O ATOM 257 CB TYR A 16 -2.577 -0.171 2.682 1.00 41.14 C ATOM 258 CG TYR A 16 -2.117 1.223 2.320 1.00 64.33 C ATOM 259 CD1 TYR A 16 -3.035 2.246 2.109 1.00 2.31 C ATOM 260 CD2 TYR A 16 -0.767 1.519 2.187 1.00 13.03 C ATOM 261 CE1 TYR A 16 -2.619 3.521 1.777 1.00 51.03 C ATOM 262 CE2 TYR A 16 -0.342 2.791 1.858 1.00 63.34 C ATOM 263 CZ TYR A 16 -1.272 3.788 1.654 1.00 53.54 C ATOM 264 OH TYR A 16 -0.854 5.057 1.324 1.00 15.44 O ATOM 0 H TYR A 16 -1.900 -0.366 -0.233 1.00 23.35 H new ATOM 0 HA TYR A 16 -3.096 -2.060 1.801 1.00 41.01 H new ATOM 0 HB2 TYR A 16 -3.451 -0.099 3.329 1.00 41.14 H new ATOM 0 HB3 TYR A 16 -1.794 -0.665 3.258 1.00 41.14 H new ATOM 0 HD1 TYR A 16 -4.091 2.040 2.206 1.00 2.31 H new ATOM 0 HD2 TYR A 16 -0.036 0.740 2.344 1.00 13.03 H new ATOM 0 HE1 TYR A 16 -3.345 4.304 1.615 1.00 51.03 H new ATOM 0 HE2 TYR A 16 0.712 3.003 1.761 1.00 63.34 H new ATOM 0 HH TYR A 16 0.125 5.078 1.278 1.00 15.44 H new ATOM 274 N MET A 17 -5.302 -0.565 1.550 1.00 72.11 N ATOM 275 CA MET A 17 -6.586 -0.099 1.039 1.00 61.42 C ATOM 276 C MET A 17 -6.906 1.295 1.567 1.00 63.43 C ATOM 277 O MET A 17 -7.484 1.444 2.644 1.00 22.32 O ATOM 278 CB MET A 17 -7.698 -1.074 1.430 1.00 63.31 C ATOM 279 CG MET A 17 -7.922 -2.180 0.412 1.00 14.54 C ATOM 280 SD MET A 17 -9.359 -3.198 0.798 1.00 3.10 S ATOM 281 CE MET A 17 -10.423 -2.823 -0.592 1.00 73.23 C ATOM 0 H MET A 17 -5.333 -0.921 2.505 1.00 72.11 H new ATOM 0 HA MET A 17 -6.522 -0.050 -0.048 1.00 61.42 H new ATOM 0 HB2 MET A 17 -7.455 -1.522 2.393 1.00 63.31 H new ATOM 0 HB3 MET A 17 -8.627 -0.519 1.562 1.00 63.31 H new ATOM 0 HG2 MET A 17 -8.049 -1.738 -0.576 1.00 14.54 H new ATOM 0 HG3 MET A 17 -7.035 -2.812 0.367 1.00 14.54 H new ATOM 0 HE1 MET A 17 -11.356 -3.379 -0.497 1.00 73.23 H new ATOM 0 HE2 MET A 17 -10.638 -1.754 -0.608 1.00 73.23 H new ATOM 0 HE3 MET A 17 -9.924 -3.107 -1.519 1.00 73.23 H new ATOM 291 N ASP A 18 -6.531 2.315 0.801 1.00 44.41 N ATOM 292 CA ASP A 18 -6.781 3.698 1.192 1.00 14.40 C ATOM 293 C ASP A 18 -8.246 4.066 0.977 1.00 40.34 C ATOM 294 O ASP A 18 -8.556 5.026 0.271 1.00 72.54 O ATOM 295 CB ASP A 18 -5.882 4.644 0.395 1.00 73.01 C ATOM 296 CG ASP A 18 -5.779 6.017 1.030 1.00 11.20 C ATOM 297 OD1 ASP A 18 -4.989 6.171 1.984 1.00 63.41 O ATOM 298 OD2 ASP A 18 -6.489 6.936 0.574 1.00 11.00 O ATOM 0 H ASP A 18 -6.053 2.210 -0.094 1.00 44.41 H new ATOM 0 HA ASP A 18 -6.552 3.799 2.253 1.00 14.40 H new ATOM 0 HB2 ASP A 18 -4.886 4.210 0.312 1.00 73.01 H new ATOM 0 HB3 ASP A 18 -6.272 4.744 -0.618 1.00 73.01 H new