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= 0.715 (180deg=-0.497) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl -165:sc= -0.0735 (180deg=-0.462) 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 -9.333 3.331 1.896 1.00 62.04 N ATOM 2 CA GLY A 1 -10.769 3.208 1.715 1.00 14.31 C ATOM 3 C GLY A 1 -11.132 2.316 0.544 1.00 54.50 C ATOM 4 O GLY A 1 -10.833 1.123 0.547 1.00 10.43 O ATOM 0 H2 GLY A 1 -9.001 2.592 2.548 1.00 62.04 H new ATOM 0 HA2 GLY A 1 -11.214 2.806 2.625 1.00 14.31 H new ATOM 0 HA3 GLY A 1 -11.199 4.198 1.561 1.00 14.31 H new ATOM 8 N ARG A 2 -11.778 2.896 -0.461 1.00 34.12 N ATOM 9 CA ARG A 2 -12.184 2.147 -1.643 1.00 13.03 C ATOM 10 C ARG A 2 -11.158 2.300 -2.764 1.00 62.10 C ATOM 11 O ARG A 2 -11.511 2.606 -3.904 1.00 4.23 O ATOM 12 CB ARG A 2 -13.558 2.617 -2.127 1.00 34.54 C ATOM 13 CG ARG A 2 -14.717 1.981 -1.379 1.00 72.43 C ATOM 14 CD ARG A 2 -15.150 2.829 -0.194 1.00 60.44 C ATOM 15 NE ARG A 2 -14.364 2.542 1.003 1.00 24.11 N ATOM 16 CZ ARG A 2 -14.520 3.182 2.154 1.00 32.14 C ATOM 17 NH1 ARG A 2 -15.425 4.144 2.266 1.00 64.34 N ATOM 18 NH2 ARG A 2 -13.765 2.863 3.200 1.00 13.52 N ATOM 0 H ARG A 2 -12.032 3.884 -0.480 1.00 34.12 H new ATOM 0 HA ARG A 2 -12.244 1.094 -1.370 1.00 13.03 H new ATOM 0 HB2 ARG A 2 -13.620 3.700 -2.022 1.00 34.54 H new ATOM 0 HB3 ARG A 2 -13.656 2.393 -3.189 1.00 34.54 H new ATOM 0 HG2 ARG A 2 -15.559 1.846 -2.058 1.00 72.43 H new ATOM 0 HG3 ARG A 2 -14.426 0.990 -1.031 1.00 72.43 H new ATOM 0 HD2 ARG A 2 -15.050 3.884 -0.448 1.00 60.44 H new ATOM 0 HD3 ARG A 2 -16.205 2.649 0.014 1.00 60.44 H new ATOM 0 HE ARG A 2 -13.656 1.809 0.951 1.00 24.11 H new ATOM 0 HH11 ARG A 2 -16.005 4.395 1.465 1.00 64.34 H new ATOM 0 HH12 ARG A 2 -15.542 4.634 3.153 1.00 64.34 H new ATOM 0 HH21 ARG A 2 -13.065 2.126 3.118 1.00 13.52 H new ATOM 0 HH22 ARG A 2 -13.885 3.356 4.085 1.00 13.52 H new ATOM 32 N TYR A 3 -9.891 2.086 -2.431 1.00 22.24 N ATOM 33 CA TYR A 3 -8.815 2.203 -3.408 1.00 34.50 C ATOM 34 C TYR A 3 -7.559 1.483 -2.924 1.00 74.53 C ATOM 35 O TYR A 3 -7.298 1.406 -1.723 1.00 74.25 O ATOM 36 CB TYR A 3 -8.500 3.675 -3.677 1.00 24.42 C ATOM 37 CG TYR A 3 -7.287 3.885 -4.553 1.00 74.41 C ATOM 38 CD1 TYR A 3 -7.234 3.363 -5.840 1.00 43.24 C ATOM 39 CD2 TYR A 3 -6.190 4.607 -4.095 1.00 61.44 C ATOM 40 CE1 TYR A 3 -6.128 3.551 -6.643 1.00 34.41 C ATOM 41 CE2 TYR A 3 -5.080 4.801 -4.894 1.00 3.41 C ATOM 42 CZ TYR A 3 -5.052 4.271 -6.166 1.00 62.11 C ATOM 43 OH TYR A 3 -3.949 4.462 -6.964 1.00 74.31 O ATOM 0 H TYR A 3 -9.583 1.831 -1.493 1.00 22.24 H new ATOM 0 HA TYR A 3 -9.147 1.734 -4.334 1.00 34.50 H new ATOM 0 HB2 TYR A 3 -9.364 4.142 -4.150 1.00 24.42 H new ATOM 0 HB3 TYR A 3 -8.343 4.184 -2.726 1.00 24.42 H new ATOM 0 HD1 TYR A 3 -8.074 2.800 -6.218 1.00 43.24 H new ATOM 0 HD2 TYR A 3 -6.206 5.023 -3.098 1.00 61.44 H new ATOM 0 HE1 TYR A 3 -6.105 3.137 -7.640 1.00 34.41 H new ATOM 0 HE2 TYR A 3 -4.237 5.366 -4.523 1.00 3.41 H new ATOM 0 HH TYR A 3 -3.282 4.991 -6.479 1.00 74.31 H new ATOM 53 N ARG A 4 -6.785 0.957 -3.869 1.00 64.22 N ATOM 54 CA ARG A 4 -5.557 0.243 -3.541 1.00 63.23 C ATOM 55 C ARG A 4 -4.337 1.130 -3.765 1.00 31.11 C ATOM 56 O ARG A 4 -4.132 1.655 -4.858 1.00 33.10 O ATOM 57 CB ARG A 4 -5.440 -1.027 -4.384 1.00 63.43 C ATOM 58 CG ARG A 4 -4.438 -2.029 -3.838 1.00 4.41 C ATOM 59 CD ARG A 4 -4.653 -3.414 -4.433 1.00 35.13 C ATOM 60 NE ARG A 4 -3.880 -4.435 -3.734 1.00 44.01 N ATOM 61 CZ ARG A 4 -3.996 -5.737 -3.973 1.00 3.35 C ATOM 62 NH1 ARG A 4 -4.851 -6.173 -4.888 1.00 62.10 N ATOM 63 NH2 ARG A 4 -3.257 -6.607 -3.295 1.00 71.45 N ATOM 0 H ARG A 4 -6.987 1.012 -4.867 1.00 64.22 H new ATOM 0 HA ARG A 4 -5.596 -0.032 -2.487 1.00 63.23 H new ATOM 0 HB2 ARG A 4 -6.419 -1.502 -4.447 1.00 63.43 H new ATOM 0 HB3 ARG A 4 -5.152 -0.754 -5.399 1.00 63.43 H new ATOM 0 HG2 ARG A 4 -3.426 -1.690 -4.059 1.00 4.41 H new ATOM 0 HG3 ARG A 4 -4.527 -2.080 -2.753 1.00 4.41 H new ATOM 0 HD2 ARG A 4 -5.712 -3.667 -4.388 1.00 35.13 H new ATOM 0 HD3 ARG A 4 -4.372 -3.404 -5.486 1.00 35.13 H new ATOM 0 HE ARG A 4 -3.214 -4.133 -3.023 1.00 44.01 H new ATOM 0 HH11 ARG A 4 -5.422 -5.508 -5.410 1.00 62.10 H new ATOM 0 HH12 ARG A 4 -4.938 -7.173 -5.069 1.00 62.10 H new ATOM 0 HH21 ARG A 4 -2.599 -6.276 -2.589 1.00 71.45 H new ATOM 0 HH22 ARG A 4 -3.347 -7.606 -3.480 1.00 71.45 H new ATOM 77 N ARG A 5 -3.529 1.291 -2.721 1.00 54.15 N ATOM 78 CA ARG A 5 -2.329 2.116 -2.804 1.00 33.43 C ATOM 79 C ARG A 5 -1.075 1.275 -2.585 1.00 1.12 C ATOM 80 O ARG A 5 -1.128 0.215 -1.961 1.00 43.54 O ATOM 81 CB ARG A 5 -2.386 3.243 -1.772 1.00 43.22 C ATOM 82 CG ARG A 5 -3.754 3.900 -1.662 1.00 43.41 C ATOM 83 CD ARG A 5 -3.636 5.403 -1.465 1.00 2.21 C ATOM 84 NE ARG A 5 -2.923 6.045 -2.566 1.00 3.01 N ATOM 85 CZ ARG A 5 -2.623 7.339 -2.593 1.00 40.23 C ATOM 86 NH1 ARG A 5 -2.973 8.124 -1.583 1.00 5.44 N ATOM 87 NH2 ARG A 5 -1.972 7.848 -3.630 1.00 22.00 N ATOM 0 H ARG A 5 -3.684 0.861 -1.809 1.00 54.15 H new ATOM 0 HA ARG A 5 -2.286 2.550 -3.803 1.00 33.43 H new ATOM 0 HB2 ARG A 5 -2.103 2.846 -0.797 1.00 43.22 H new ATOM 0 HB3 ARG A 5 -1.648 4.001 -2.033 1.00 43.22 H new ATOM 0 HG2 ARG A 5 -4.331 3.694 -2.564 1.00 43.41 H new ATOM 0 HG3 ARG A 5 -4.302 3.464 -0.826 1.00 43.41 H new ATOM 0 HD2 ARG A 5 -4.632 5.836 -1.377 1.00 2.21 H new ATOM 0 HD3 ARG A 5 -3.116 5.606 -0.529 1.00 2.21 H new ATOM 0 HE ARG A 5 -2.640 5.468 -3.358 1.00 3.01 H new ATOM 0 HH11 ARG A 5 -3.473 7.735 -0.784 1.00 5.44 H new ATOM 0 HH12 ARG A 5 -2.742 9.117 -1.605 1.00 5.44 H new ATOM 0 HH21 ARG A 5 -1.701 7.246 -4.408 1.00 22.00 H new ATOM 0 HH22 ARG A 5 -1.742 8.842 -3.650 1.00 22.00 H new ATOM 101 N CYS A 6 0.050 1.754 -3.102 1.00 74.20 N ATOM 102 CA CYS A 6 1.317 1.046 -2.966 1.00 23.43 C ATOM 103 C CYS A 6 2.459 2.024 -2.696 1.00 12.22 C ATOM 104 O CYS A 6 2.760 2.885 -3.522 1.00 54.22 O ATOM 105 CB CYS A 6 1.613 0.236 -4.227 1.00 74.21 C ATOM 106 SG CYS A 6 0.664 -1.315 -4.353 1.00 62.03 S ATOM 0 H CYS A 6 0.111 2.631 -3.620 1.00 74.20 H new ATOM 0 HA CYS A 6 1.235 0.366 -2.118 1.00 23.43 H new ATOM 0 HB2 CYS A 6 1.400 0.852 -5.100 1.00 74.21 H new ATOM 0 HB3 CYS A 6 2.677 0.002 -4.254 1.00 74.21 H new ATOM 111 N ILE A 7 3.091 1.882 -1.536 1.00 4.43 N ATOM 112 CA ILE A 7 4.200 2.750 -1.159 1.00 12.21 C ATOM 113 C ILE A 7 5.511 1.973 -1.099 1.00 50.23 C ATOM 114 O ILE A 7 5.535 0.762 -0.878 1.00 0.20 O ATOM 115 CB ILE A 7 3.952 3.421 0.204 1.00 2.14 C ATOM 116 CG1 ILE A 7 3.636 2.366 1.267 1.00 2.34 C ATOM 117 CG2 ILE A 7 2.818 4.431 0.099 1.00 52.43 C ATOM 118 CD1 ILE A 7 4.045 2.775 2.665 1.00 15.11 C ATOM 0 H ILE A 7 2.854 1.174 -0.841 1.00 4.43 H new ATOM 0 HA ILE A 7 4.272 3.521 -1.927 1.00 12.21 H new ATOM 0 HB ILE A 7 4.857 3.950 0.502 1.00 2.14 H new ATOM 0 HG12 ILE A 7 2.566 2.160 1.256 1.00 2.34 H new ATOM 0 HG13 ILE A 7 4.142 1.436 1.006 1.00 2.34 H new ATOM 0 HG21 ILE A 7 2.655 4.897 1.071 1.00 52.43 H new ATOM 0 HG22 ILE A 7 3.079 5.197 -0.631 1.00 52.43 H new ATOM 0 HG23 ILE A 7 1.907 3.923 -0.218 1.00 52.43 H new ATOM 0 HD11 ILE A 7 3.791 1.980 3.366 1.00 15.11 H new ATOM 0 HD12 ILE A 7 5.120 2.953 2.692 1.00 15.11 H new ATOM 0 HD13 ILE A 7 3.519 3.688 2.946 1.00 15.11 H new ATOM 130 N PRO A 8 6.631 2.684 -1.301 1.00 60.14 N ATOM 131 CA PRO A 8 7.968 2.082 -1.271 1.00 41.12 C ATOM 132 C PRO A 8 8.378 1.648 0.132 1.00 13.42 C ATOM 133 O PRO A 8 8.349 2.442 1.070 1.00 63.31 O ATOM 134 CB PRO A 8 8.874 3.209 -1.770 1.00 43.12 C ATOM 135 CG PRO A 8 8.139 4.463 -1.439 1.00 11.20 C ATOM 136 CD PRO A 8 6.678 4.131 -1.570 1.00 23.15 C ATOM 0 HA PRO A 8 8.021 1.175 -1.874 1.00 41.12 H new ATOM 0 HB2 PRO A 8 9.847 3.180 -1.281 1.00 43.12 H new ATOM 0 HB3 PRO A 8 9.054 3.127 -2.842 1.00 43.12 H new ATOM 0 HG2 PRO A 8 8.374 4.799 -0.429 1.00 11.20 H new ATOM 0 HG3 PRO A 8 8.418 5.270 -2.116 1.00 11.20 H new ATOM 0 HD2 PRO A 8 6.073 4.692 -0.858 1.00 23.15 H new ATOM 0 HD3 PRO A 8 6.300 4.367 -2.565 1.00 23.15 H new ATOM 144 N GLY A 9 8.757 0.381 0.267 1.00 13.53 N ATOM 145 CA GLY A 9 9.169 -0.137 1.560 1.00 60.35 C ATOM 146 C GLY A 9 10.669 -0.326 1.658 1.00 40.05 C ATOM 147 O GLY A 9 11.416 0.118 0.786 1.00 50.23 O ATOM 0 H GLY A 9 8.786 -0.296 -0.495 1.00 13.53 H new ATOM 0 HA2 GLY A 9 8.840 0.546 2.343 1.00 60.35 H new ATOM 0 HA3 GLY A 9 8.673 -1.091 1.740 1.00 60.35 H new ATOM 151 N MET A 10 11.112 -0.985 2.723 1.00 63.04 N ATOM 152 CA MET A 10 12.534 -1.232 2.931 1.00 31.41 C ATOM 153 C MET A 10 12.896 -2.667 2.564 1.00 14.21 C ATOM 154 O MET A 10 14.041 -2.959 2.215 1.00 14.40 O ATOM 155 CB MET A 10 12.913 -0.954 4.387 1.00 63.21 C ATOM 156 CG MET A 10 14.345 -0.472 4.561 1.00 43.03 C ATOM 157 SD MET A 10 14.438 1.269 5.020 1.00 21.45 S ATOM 158 CE MET A 10 13.483 2.019 3.703 1.00 42.43 C ATOM 0 H MET A 10 10.507 -1.358 3.455 1.00 63.04 H new ATOM 0 HA MET A 10 13.094 -0.558 2.282 1.00 31.41 H new ATOM 0 HB2 MET A 10 12.234 -0.205 4.794 1.00 63.21 H new ATOM 0 HB3 MET A 10 12.771 -1.863 4.971 1.00 63.21 H new ATOM 0 HG2 MET A 10 14.836 -1.073 5.326 1.00 43.03 H new ATOM 0 HG3 MET A 10 14.893 -0.629 3.632 1.00 43.03 H new ATOM 0 HE1 MET A 10 13.665 3.094 3.688 1.00 42.43 H new ATOM 0 HE2 MET A 10 13.780 1.588 2.747 1.00 42.43 H new ATOM 0 HE3 MET A 10 12.422 1.833 3.871 1.00 42.43 H new ATOM 168 N PHE A 11 11.916 -3.559 2.644 1.00 44.43 N ATOM 169 CA PHE A 11 12.132 -4.965 2.320 1.00 13.13 C ATOM 170 C PHE A 11 11.292 -5.382 1.118 1.00 42.43 C ATOM 171 O PHE A 11 11.750 -6.133 0.257 1.00 11.11 O ATOM 172 CB PHE A 11 11.793 -5.845 3.525 1.00 33.53 C ATOM 173 CG PHE A 11 12.434 -5.387 4.803 1.00 75.52 C ATOM 174 CD1 PHE A 11 13.806 -5.211 4.882 1.00 11.21 C ATOM 175 CD2 PHE A 11 11.665 -5.130 5.925 1.00 2.24 C ATOM 176 CE1 PHE A 11 14.400 -4.788 6.056 1.00 72.02 C ATOM 177 CE2 PHE A 11 12.253 -4.705 7.103 1.00 40.12 C ATOM 178 CZ PHE A 11 13.622 -4.535 7.169 1.00 54.42 C ATOM 0 H PHE A 11 10.963 -3.334 2.931 1.00 44.43 H new ATOM 0 HA PHE A 11 13.184 -5.097 2.067 1.00 13.13 H new ATOM 0 HB2 PHE A 11 10.711 -5.864 3.657 1.00 33.53 H new ATOM 0 HB3 PHE A 11 12.107 -6.868 3.317 1.00 33.53 H new ATOM 0 HD1 PHE A 11 14.419 -5.407 4.015 1.00 11.21 H new ATOM 0 HD2 PHE A 11 10.594 -5.263 5.880 1.00 2.24 H new ATOM 0 HE1 PHE A 11 15.471 -4.655 6.103 1.00 72.02 H new ATOM 0 HE2 PHE A 11 11.642 -4.506 7.971 1.00 40.12 H new ATOM 0 HZ PHE A 11 14.083 -4.205 8.088 1.00 54.42 H new ATOM 188 N ARG A 12 10.058 -4.891 1.067 1.00 42.22 N ATOM 189 CA ARG A 12 9.149 -5.214 -0.027 1.00 31.41 C ATOM 190 C ARG A 12 8.088 -4.131 -0.190 1.00 62.35 C ATOM 191 O ARG A 12 7.928 -3.269 0.673 1.00 75.51 O ATOM 192 CB ARG A 12 8.480 -6.567 0.218 1.00 32.13 C ATOM 193 CG ARG A 12 8.087 -6.797 1.669 1.00 53.02 C ATOM 194 CD ARG A 12 7.256 -8.060 1.825 1.00 65.40 C ATOM 195 NE ARG A 12 7.971 -9.099 2.562 1.00 14.03 N ATOM 196 CZ ARG A 12 7.491 -10.321 2.765 1.00 71.43 C ATOM 197 NH1 ARG A 12 6.299 -10.654 2.289 1.00 24.20 N ATOM 198 NH2 ARG A 12 8.201 -11.211 3.444 1.00 14.53 N ATOM 0 H ARG A 12 9.664 -4.267 1.771 1.00 42.22 H new ATOM 0 HA ARG A 12 9.733 -5.268 -0.946 1.00 31.41 H new ATOM 0 HB2 ARG A 12 7.590 -6.642 -0.407 1.00 32.13 H new ATOM 0 HB3 ARG A 12 9.158 -7.361 -0.096 1.00 32.13 H new ATOM 0 HG2 ARG A 12 8.984 -6.872 2.283 1.00 53.02 H new ATOM 0 HG3 ARG A 12 7.521 -5.940 2.035 1.00 53.02 H new ATOM 0 HD2 ARG A 12 6.328 -7.821 2.344 1.00 65.40 H new ATOM 0 HD3 ARG A 12 6.982 -8.438 0.840 1.00 65.40 H new ATOM 0 HE ARG A 12 8.890 -8.874 2.942 1.00 14.03 H new ATOM 0 HH11 ARG A 12 5.750 -9.972 1.766 1.00 24.20 H new ATOM 0 HH12 ARG A 12 5.931 -11.593 2.445 1.00 24.20 H new ATOM 0 HH21 ARG A 12 9.118 -10.958 3.812 1.00 14.53 H new ATOM 0 HH22 ARG A 12 7.830 -12.149 3.598 1.00 14.53 H new ATOM 212 N ALA A 13 7.364 -4.183 -1.303 1.00 65.43 N ATOM 213 CA ALA A 13 6.315 -3.208 -1.578 1.00 70.10 C ATOM 214 C ALA A 13 5.216 -3.271 -0.525 1.00 2.23 C ATOM 215 O ALA A 13 4.660 -4.336 -0.256 1.00 2.24 O ATOM 216 CB ALA A 13 5.733 -3.435 -2.966 1.00 42.24 C ATOM 0 H ALA A 13 7.484 -4.889 -2.029 1.00 65.43 H new ATOM 0 HA ALA A 13 6.760 -2.214 -1.541 1.00 70.10 H new ATOM 0 HB1 ALA A 13 4.951 -2.700 -3.157 1.00 42.24 H new ATOM 0 HB2 ALA A 13 6.520 -3.330 -3.712 1.00 42.24 H new ATOM 0 HB3 ALA A 13 5.310 -4.438 -3.024 1.00 42.24 H new ATOM 222 N TYR A 14 4.906 -2.125 0.071 1.00 55.15 N ATOM 223 CA TYR A 14 3.875 -2.051 1.099 1.00 40.12 C ATOM 224 C TYR A 14 2.609 -1.395 0.555 1.00 34.34 C ATOM 225 O TYR A 14 2.521 -0.170 0.465 1.00 12.32 O ATOM 226 CB TYR A 14 4.387 -1.271 2.311 1.00 71.32 C ATOM 227 CG TYR A 14 3.654 -1.594 3.594 1.00 53.03 C ATOM 228 CD1 TYR A 14 2.320 -1.241 3.761 1.00 54.01 C ATOM 229 CD2 TYR A 14 4.295 -2.249 4.636 1.00 12.03 C ATOM 230 CE1 TYR A 14 1.647 -1.534 4.931 1.00 23.30 C ATOM 231 CE2 TYR A 14 3.628 -2.547 5.810 1.00 61.42 C ATOM 232 CZ TYR A 14 2.305 -2.187 5.952 1.00 24.21 C ATOM 233 OH TYR A 14 1.637 -2.480 7.121 1.00 75.04 O ATOM 0 H TYR A 14 5.355 -1.234 -0.141 1.00 55.15 H new ATOM 0 HA TYR A 14 3.632 -3.068 1.407 1.00 40.12 H new ATOM 0 HB2 TYR A 14 5.448 -1.481 2.446 1.00 71.32 H new ATOM 0 HB3 TYR A 14 4.297 -0.204 2.110 1.00 71.32 H new ATOM 0 HD1 TYR A 14 1.802 -0.730 2.963 1.00 54.01 H new ATOM 0 HD2 TYR A 14 5.332 -2.531 4.528 1.00 12.03 H new ATOM 0 HE1 TYR A 14 0.611 -1.253 5.046 1.00 23.30 H new ATOM 0 HE2 TYR A 14 4.141 -3.059 6.611 1.00 61.42 H new ATOM 0 HH TYR A 14 2.243 -2.942 7.737 1.00 75.04 H new ATOM 243 N CYS A 15 1.632 -2.218 0.194 1.00 50.23 N ATOM 244 CA CYS A 15 0.371 -1.721 -0.342 1.00 61.11 C ATOM 245 C CYS A 15 -0.730 -1.780 0.714 1.00 4.23 C ATOM 246 O CYS A 15 -0.644 -2.549 1.673 1.00 70.11 O ATOM 247 CB CYS A 15 -0.042 -2.534 -1.570 1.00 71.33 C ATOM 248 SG CYS A 15 1.204 -2.556 -2.900 1.00 51.24 S ATOM 0 H CYS A 15 1.689 -3.234 0.263 1.00 50.23 H new ATOM 0 HA CYS A 15 0.515 -0.681 -0.635 1.00 61.11 H new ATOM 0 HB2 CYS A 15 -0.247 -3.559 -1.262 1.00 71.33 H new ATOM 0 HB3 CYS A 15 -0.973 -2.128 -1.965 1.00 71.33 H new ATOM 253 N TYR A 16 -1.762 -0.966 0.531 1.00 75.54 N ATOM 254 CA TYR A 16 -2.878 -0.923 1.469 1.00 42.54 C ATOM 255 C TYR A 16 -4.157 -0.468 0.774 1.00 73.11 C ATOM 256 O TYR A 16 -4.140 -0.097 -0.401 1.00 62.22 O ATOM 257 CB TYR A 16 -2.557 0.012 2.635 1.00 15.34 C ATOM 258 CG TYR A 16 -2.104 1.387 2.200 1.00 21.53 C ATOM 259 CD1 TYR A 16 -0.759 1.659 1.977 1.00 41.14 C ATOM 260 CD2 TYR A 16 -3.020 2.415 2.013 1.00 60.51 C ATOM 261 CE1 TYR A 16 -0.341 2.914 1.582 1.00 64.22 C ATOM 262 CE2 TYR A 16 -2.610 3.674 1.616 1.00 54.25 C ATOM 263 CZ TYR A 16 -1.270 3.919 1.402 1.00 61.02 C ATOM 264 OH TYR A 16 -0.857 5.169 1.007 1.00 60.22 O ATOM 0 H TYR A 16 -1.850 -0.326 -0.259 1.00 75.54 H new ATOM 0 HA TYR A 16 -3.034 -1.931 1.854 1.00 42.54 H new ATOM 0 HB2 TYR A 16 -3.442 0.112 3.264 1.00 15.34 H new ATOM 0 HB3 TYR A 16 -1.779 -0.441 3.249 1.00 15.34 H new ATOM 0 HD1 TYR A 16 -0.029 0.875 2.115 1.00 41.14 H new ATOM 0 HD2 TYR A 16 -4.070 2.227 2.181 1.00 60.51 H new ATOM 0 HE1 TYR A 16 0.708 3.109 1.415 1.00 64.22 H new ATOM 0 HE2 TYR A 16 -3.335 4.462 1.474 1.00 54.25 H new ATOM 0 HH TYR A 16 -0.048 5.088 0.460 1.00 60.22 H new ATOM 274 N MET A 17 -5.266 -0.496 1.507 1.00 35.05 N ATOM 275 CA MET A 17 -6.553 -0.084 0.962 1.00 21.24 C ATOM 276 C MET A 17 -6.973 1.271 1.522 1.00 13.04 C ATOM 277 O MET A 17 -7.563 1.353 2.599 1.00 11.32 O ATOM 278 CB MET A 17 -7.622 -1.131 1.276 1.00 43.12 C ATOM 279 CG MET A 17 -7.694 -2.253 0.253 1.00 51.10 C ATOM 280 SD MET A 17 -8.402 -1.717 -1.317 1.00 55.42 S ATOM 281 CE MET A 17 -9.440 -3.121 -1.716 1.00 1.44 C ATOM 0 H MET A 17 -5.298 -0.800 2.480 1.00 35.05 H new ATOM 0 HA MET A 17 -6.449 0.006 -0.119 1.00 21.24 H new ATOM 0 HB2 MET A 17 -7.422 -1.559 2.258 1.00 43.12 H new ATOM 0 HB3 MET A 17 -8.594 -0.640 1.334 1.00 43.12 H new ATOM 0 HG2 MET A 17 -6.692 -2.647 0.080 1.00 51.10 H new ATOM 0 HG3 MET A 17 -8.292 -3.070 0.657 1.00 51.10 H new ATOM 0 HE1 MET A 17 -9.947 -2.941 -2.664 1.00 1.44 H new ATOM 0 HE2 MET A 17 -8.824 -4.017 -1.798 1.00 1.44 H new ATOM 0 HE3 MET A 17 -10.181 -3.261 -0.929 1.00 1.44 H new ATOM 291 N ASP A 18 -6.662 2.332 0.785 1.00 20.14 N ATOM 292 CA ASP A 18 -7.007 3.685 1.210 1.00 10.52 C ATOM 293 C ASP A 18 -8.500 3.944 1.035 1.00 13.02 C ATOM 294 O ASP A 18 -8.908 4.737 0.184 1.00 30.33 O ATOM 295 CB ASP A 18 -6.201 4.713 0.414 1.00 60.41 C ATOM 296 CG ASP A 18 -6.562 6.139 0.780 1.00 53.13 C ATOM 297 OD1 ASP A 18 -7.040 6.360 1.912 1.00 1.43 O ATOM 298 OD2 ASP A 18 -6.364 7.036 -0.067 1.00 21.41 O ATOM 0 H ASP A 18 -6.172 2.282 -0.108 1.00 20.14 H new ATOM 0 HA ASP A 18 -6.761 3.782 2.267 1.00 10.52 H new ATOM 0 HB2 ASP A 18 -5.137 4.553 0.592 1.00 60.41 H new ATOM 0 HB3 ASP A 18 -6.373 4.560 -0.651 1.00 60.41 H new