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= 0.705 (180deg=-0.484) 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= -0.264 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.355 3.312 1.906 1.00 13.00 N ATOM 2 CA GLY A 1 -10.789 3.194 1.723 1.00 45.03 C ATOM 3 C GLY A 1 -11.151 2.314 0.543 1.00 71.33 C ATOM 4 O GLY A 1 -10.862 1.118 0.539 1.00 0.32 O ATOM 0 H2 GLY A 1 -9.025 2.566 2.551 1.00 13.00 H new ATOM 0 HA2 GLY A 1 -11.236 2.784 2.629 1.00 45.03 H new ATOM 0 HA3 GLY A 1 -11.217 4.186 1.578 1.00 45.03 H new ATOM 8 N ARG A 2 -11.791 2.907 -0.462 1.00 11.24 N ATOM 9 CA ARG A 2 -12.196 2.167 -1.650 1.00 75.33 C ATOM 10 C ARG A 2 -11.167 2.324 -2.764 1.00 54.42 C ATOM 11 O ARG A 2 -11.513 2.638 -3.904 1.00 14.02 O ATOM 12 CB ARG A 2 -13.566 2.650 -2.134 1.00 20.13 C ATOM 13 CG ARG A 2 -14.731 2.012 -1.396 1.00 62.35 C ATOM 14 CD ARG A 2 -16.066 2.535 -1.906 1.00 41.11 C ATOM 15 NE ARG A 2 -17.153 1.591 -1.664 1.00 15.51 N ATOM 16 CZ ARG A 2 -18.400 1.784 -2.078 1.00 42.32 C ATOM 17 NH1 ARG A 2 -18.716 2.880 -2.753 1.00 2.02 N ATOM 18 NH2 ARG A 2 -19.333 0.877 -1.818 1.00 70.13 N ATOM 0 H ARG A 2 -12.039 3.896 -0.476 1.00 11.24 H new ATOM 0 HA ARG A 2 -12.262 1.111 -1.386 1.00 75.33 H new ATOM 0 HB2 ARG A 2 -13.622 3.732 -2.018 1.00 20.13 H new ATOM 0 HB3 ARG A 2 -13.661 2.438 -3.199 1.00 20.13 H new ATOM 0 HG2 ARG A 2 -14.692 0.930 -1.518 1.00 62.35 H new ATOM 0 HG3 ARG A 2 -14.643 2.215 -0.329 1.00 62.35 H new ATOM 0 HD2 ARG A 2 -16.294 3.483 -1.418 1.00 41.11 H new ATOM 0 HD3 ARG A 2 -15.992 2.736 -2.975 1.00 41.11 H new ATOM 0 HE ARG A 2 -16.943 0.736 -1.149 1.00 15.51 H new ATOM 0 HH11 ARG A 2 -18.001 3.578 -2.956 1.00 2.02 H new ATOM 0 HH12 ARG A 2 -19.675 3.025 -3.070 1.00 2.02 H new ATOM 0 HH21 ARG A 2 -19.092 0.032 -1.300 1.00 70.13 H new ATOM 0 HH22 ARG A 2 -20.291 1.025 -2.136 1.00 70.13 H new ATOM 32 N TYR A 3 -9.901 2.104 -2.429 1.00 31.10 N ATOM 33 CA TYR A 3 -8.820 2.225 -3.400 1.00 72.30 C ATOM 34 C TYR A 3 -7.567 1.502 -2.913 1.00 55.22 C ATOM 35 O TYR A 3 -7.308 1.427 -1.714 1.00 3.31 O ATOM 36 CB TYR A 3 -8.503 3.697 -3.665 1.00 64.24 C ATOM 37 CG TYR A 3 -7.279 3.909 -4.527 1.00 3.44 C ATOM 38 CD1 TYR A 3 -7.212 3.387 -5.811 1.00 54.23 C ATOM 39 CD2 TYR A 3 -6.191 4.632 -4.054 1.00 3.55 C ATOM 40 CE1 TYR A 3 -6.095 3.579 -6.603 1.00 22.25 C ATOM 41 CE2 TYR A 3 -5.071 4.828 -4.837 1.00 35.52 C ATOM 42 CZ TYR A 3 -5.026 4.299 -6.110 1.00 22.54 C ATOM 43 OH TYR A 3 -3.912 4.493 -6.895 1.00 51.43 O ATOM 0 H TYR A 3 -9.598 1.841 -1.491 1.00 31.10 H new ATOM 0 HA TYR A 3 -9.148 1.760 -4.329 1.00 72.30 H new ATOM 0 HB2 TYR A 3 -9.362 4.163 -4.148 1.00 64.24 H new ATOM 0 HB3 TYR A 3 -8.358 4.206 -2.712 1.00 64.24 H new ATOM 0 HD1 TYR A 3 -8.046 2.821 -6.198 1.00 54.23 H new ATOM 0 HD2 TYR A 3 -6.222 5.047 -3.058 1.00 3.55 H new ATOM 0 HE1 TYR A 3 -6.059 3.168 -7.601 1.00 22.25 H new ATOM 0 HE2 TYR A 3 -4.234 5.393 -4.454 1.00 35.52 H new ATOM 0 HH TYR A 3 -3.251 5.021 -6.400 1.00 51.43 H new ATOM 53 N ARG A 4 -6.792 0.975 -3.856 1.00 21.52 N ATOM 54 CA ARG A 4 -5.567 0.259 -3.525 1.00 13.44 C ATOM 55 C ARG A 4 -4.342 1.134 -3.773 1.00 51.24 C ATOM 56 O ARG A 4 -4.145 1.644 -4.877 1.00 12.24 O ATOM 57 CB ARG A 4 -5.463 -1.026 -4.348 1.00 43.52 C ATOM 58 CG ARG A 4 -4.413 -1.997 -3.833 1.00 5.23 C ATOM 59 CD ARG A 4 -4.494 -3.337 -4.547 1.00 2.11 C ATOM 60 NE ARG A 4 -4.898 -4.413 -3.648 1.00 43.43 N ATOM 61 CZ ARG A 4 -5.035 -5.678 -4.032 1.00 3.34 C ATOM 62 NH1 ARG A 4 -4.799 -6.022 -5.290 1.00 73.42 N ATOM 63 NH2 ARG A 4 -5.407 -6.602 -3.154 1.00 40.55 N ATOM 0 H ARG A 4 -6.991 1.031 -4.855 1.00 21.52 H new ATOM 0 HA ARG A 4 -5.601 0.002 -2.466 1.00 13.44 H new ATOM 0 HB2 ARG A 4 -6.433 -1.523 -4.354 1.00 43.52 H new ATOM 0 HB3 ARG A 4 -5.231 -0.768 -5.381 1.00 43.52 H new ATOM 0 HG2 ARG A 4 -3.420 -1.569 -3.973 1.00 5.23 H new ATOM 0 HG3 ARG A 4 -4.548 -2.146 -2.762 1.00 5.23 H new ATOM 0 HD2 ARG A 4 -5.205 -3.267 -5.370 1.00 2.11 H new ATOM 0 HD3 ARG A 4 -3.524 -3.574 -4.983 1.00 2.11 H new ATOM 0 HE ARG A 4 -5.085 -4.182 -2.672 1.00 43.43 H new ATOM 0 HH11 ARG A 4 -4.511 -5.315 -5.967 1.00 73.42 H new ATOM 0 HH12 ARG A 4 -4.905 -6.994 -5.581 1.00 73.42 H new ATOM 0 HH21 ARG A 4 -5.588 -6.341 -2.185 1.00 40.55 H new ATOM 0 HH22 ARG A 4 -5.512 -7.573 -3.449 1.00 40.55 H new ATOM 77 N ARG A 5 -3.523 1.303 -2.741 1.00 31.34 N ATOM 78 CA ARG A 5 -2.319 2.118 -2.845 1.00 11.31 C ATOM 79 C ARG A 5 -1.069 1.275 -2.610 1.00 55.12 C ATOM 80 O ARG A 5 -1.130 0.218 -1.981 1.00 71.21 O ATOM 81 CB ARG A 5 -2.366 3.269 -1.841 1.00 70.01 C ATOM 82 CG ARG A 5 -3.715 3.966 -1.774 1.00 41.20 C ATOM 83 CD ARG A 5 -3.573 5.472 -1.915 1.00 72.21 C ATOM 84 NE ARG A 5 -3.149 6.100 -0.667 1.00 64.45 N ATOM 85 CZ ARG A 5 -2.583 7.301 -0.603 1.00 71.11 C ATOM 86 NH1 ARG A 5 -2.372 7.998 -1.712 1.00 24.13 N ATOM 87 NH2 ARG A 5 -2.225 7.806 0.572 1.00 55.33 N ATOM 0 H ARG A 5 -3.671 0.886 -1.822 1.00 31.34 H new ATOM 0 HA ARG A 5 -2.276 2.528 -3.854 1.00 11.31 H new ATOM 0 HB2 ARG A 5 -2.115 2.887 -0.852 1.00 70.01 H new ATOM 0 HB3 ARG A 5 -1.602 4.000 -2.104 1.00 70.01 H new ATOM 0 HG2 ARG A 5 -4.362 3.585 -2.564 1.00 41.20 H new ATOM 0 HG3 ARG A 5 -4.199 3.733 -0.826 1.00 41.20 H new ATOM 0 HD2 ARG A 5 -2.849 5.696 -2.698 1.00 72.21 H new ATOM 0 HD3 ARG A 5 -4.525 5.898 -2.230 1.00 72.21 H new ATOM 0 HE ARG A 5 -3.295 5.589 0.204 1.00 64.45 H new ATOM 0 HH11 ARG A 5 -2.644 7.612 -2.616 1.00 24.13 H new ATOM 0 HH12 ARG A 5 -1.938 8.919 -1.660 1.00 24.13 H new ATOM 0 HH21 ARG A 5 -2.384 7.272 1.426 1.00 55.33 H new ATOM 0 HH22 ARG A 5 -1.791 8.728 0.620 1.00 55.33 H new ATOM 101 N CYS A 6 0.063 1.748 -3.122 1.00 12.53 N ATOM 102 CA CYS A 6 1.326 1.037 -2.969 1.00 14.45 C ATOM 103 C CYS A 6 2.469 2.012 -2.699 1.00 23.44 C ATOM 104 O CYS A 6 2.779 2.868 -3.528 1.00 10.21 O ATOM 105 CB CYS A 6 1.630 0.217 -4.224 1.00 23.22 C ATOM 106 SG CYS A 6 0.667 -1.324 -4.356 1.00 31.31 S ATOM 0 H CYS A 6 0.131 2.620 -3.646 1.00 12.53 H new ATOM 0 HA CYS A 6 1.234 0.364 -2.116 1.00 14.45 H new ATOM 0 HB2 CYS A 6 1.435 0.831 -5.103 1.00 23.22 H new ATOM 0 HB3 CYS A 6 2.692 -0.028 -4.236 1.00 23.22 H new ATOM 111 N ILE A 7 3.092 1.876 -1.532 1.00 21.22 N ATOM 112 CA ILE A 7 4.200 2.743 -1.152 1.00 74.32 C ATOM 113 C ILE A 7 5.511 1.967 -1.097 1.00 0.03 C ATOM 114 O ILE A 7 5.536 0.755 -0.882 1.00 71.13 O ATOM 115 CB ILE A 7 3.952 3.407 0.215 1.00 14.20 C ATOM 116 CG1 ILE A 7 3.636 2.348 1.271 1.00 3.44 C ATOM 117 CG2 ILE A 7 2.821 4.418 0.115 1.00 43.34 C ATOM 118 CD1 ILE A 7 4.136 2.702 2.654 1.00 61.53 C ATOM 0 H ILE A 7 2.848 1.173 -0.834 1.00 21.22 H new ATOM 0 HA ILE A 7 4.271 3.518 -1.916 1.00 74.32 H new ATOM 0 HB ILE A 7 4.858 3.933 0.516 1.00 14.20 H new ATOM 0 HG12 ILE A 7 2.557 2.198 1.311 1.00 3.44 H new ATOM 0 HG13 ILE A 7 4.078 1.400 0.966 1.00 3.44 H new ATOM 0 HG21 ILE A 7 2.658 4.879 1.089 1.00 43.34 H new ATOM 0 HG22 ILE A 7 3.084 5.187 -0.611 1.00 43.34 H new ATOM 0 HG23 ILE A 7 1.909 3.914 -0.205 1.00 43.34 H new ATOM 0 HD11 ILE A 7 3.876 1.905 3.350 1.00 61.53 H new ATOM 0 HD12 ILE A 7 5.219 2.823 2.629 1.00 61.53 H new ATOM 0 HD13 ILE A 7 3.674 3.634 2.980 1.00 61.53 H new ATOM 130 N PRO A 8 6.631 2.681 -1.295 1.00 51.03 N ATOM 131 CA PRO A 8 7.967 2.080 -1.271 1.00 61.31 C ATOM 132 C PRO A 8 8.379 1.638 0.131 1.00 32.44 C ATOM 133 O PRO A 8 8.351 2.428 1.074 1.00 75.03 O ATOM 134 CB PRO A 8 8.874 3.211 -1.761 1.00 75.21 C ATOM 135 CG PRO A 8 8.137 4.461 -1.424 1.00 43.25 C ATOM 136 CD PRO A 8 6.677 4.128 -1.556 1.00 64.22 C ATOM 0 HA PRO A 8 8.019 1.178 -1.881 1.00 61.31 H new ATOM 0 HB2 PRO A 8 9.846 3.180 -1.269 1.00 75.21 H new ATOM 0 HB3 PRO A 8 9.056 3.136 -2.833 1.00 75.21 H new ATOM 0 HG2 PRO A 8 8.372 4.792 -0.412 1.00 43.25 H new ATOM 0 HG3 PRO A 8 8.415 5.272 -2.097 1.00 43.25 H new ATOM 0 HD2 PRO A 8 6.072 4.685 -0.840 1.00 64.22 H new ATOM 0 HD3 PRO A 8 6.298 4.369 -2.549 1.00 64.22 H new ATOM 144 N GLY A 9 8.760 0.371 0.257 1.00 23.14 N ATOM 145 CA GLY A 9 9.173 -0.153 1.547 1.00 64.45 C ATOM 146 C GLY A 9 10.674 -0.338 1.645 1.00 71.03 C ATOM 147 O GLY A 9 11.417 0.086 0.761 1.00 51.54 O ATOM 0 H GLY A 9 8.790 -0.302 -0.509 1.00 23.14 H new ATOM 0 HA2 GLY A 9 8.842 0.525 2.334 1.00 64.45 H new ATOM 0 HA3 GLY A 9 8.680 -1.109 1.722 1.00 64.45 H new ATOM 151 N MET A 10 11.122 -0.973 2.723 1.00 31.41 N ATOM 152 CA MET A 10 12.546 -1.211 2.933 1.00 2.31 C ATOM 153 C MET A 10 12.913 -2.646 2.569 1.00 13.23 C ATOM 154 O MET A 10 14.060 -2.935 2.227 1.00 54.13 O ATOM 155 CB MET A 10 12.922 -0.929 4.388 1.00 35.53 C ATOM 156 CG MET A 10 14.351 -0.438 4.561 1.00 51.03 C ATOM 157 SD MET A 10 14.450 1.102 5.495 1.00 63.54 S ATOM 158 CE MET A 10 14.573 2.297 4.166 1.00 43.13 C ATOM 0 H MET A 10 10.520 -1.332 3.464 1.00 31.41 H new ATOM 0 HA MET A 10 13.104 -0.535 2.285 1.00 2.31 H new ATOM 0 HB2 MET A 10 12.238 -0.183 4.794 1.00 35.53 H new ATOM 0 HB3 MET A 10 12.785 -1.838 4.973 1.00 35.53 H new ATOM 0 HG2 MET A 10 14.935 -1.205 5.070 1.00 51.03 H new ATOM 0 HG3 MET A 10 14.802 -0.292 3.579 1.00 51.03 H new ATOM 0 HE1 MET A 10 14.642 3.301 4.585 1.00 43.13 H new ATOM 0 HE2 MET A 10 15.463 2.090 3.572 1.00 43.13 H new ATOM 0 HE3 MET A 10 13.689 2.228 3.532 1.00 43.13 H new ATOM 168 N PHE A 11 11.936 -3.543 2.647 1.00 72.43 N ATOM 169 CA PHE A 11 12.159 -4.947 2.328 1.00 14.22 C ATOM 170 C PHE A 11 11.316 -5.373 1.129 1.00 34.02 C ATOM 171 O PHE A 11 11.776 -6.126 0.269 1.00 21.23 O ATOM 172 CB PHE A 11 11.827 -5.826 3.536 1.00 30.21 C ATOM 173 CG PHE A 11 12.471 -5.360 4.810 1.00 61.45 C ATOM 174 CD1 PHE A 11 13.820 -5.058 4.850 1.00 33.03 C ATOM 175 CD2 PHE A 11 11.723 -5.224 5.970 1.00 42.20 C ATOM 176 CE1 PHE A 11 14.416 -4.629 6.022 1.00 73.11 C ATOM 177 CE2 PHE A 11 12.311 -4.795 7.145 1.00 74.41 C ATOM 178 CZ PHE A 11 13.660 -4.496 7.170 1.00 14.53 C ATOM 0 H PHE A 11 10.981 -3.322 2.929 1.00 72.43 H new ATOM 0 HA PHE A 11 13.211 -5.073 2.074 1.00 14.22 H new ATOM 0 HB2 PHE A 11 10.746 -5.850 3.672 1.00 30.21 H new ATOM 0 HB3 PHE A 11 12.145 -6.848 3.330 1.00 30.21 H new ATOM 0 HD1 PHE A 11 14.416 -5.158 3.955 1.00 33.03 H new ATOM 0 HD2 PHE A 11 10.668 -5.456 5.955 1.00 42.20 H new ATOM 0 HE1 PHE A 11 15.471 -4.398 6.039 1.00 73.11 H new ATOM 0 HE2 PHE A 11 11.718 -4.694 8.042 1.00 74.41 H new ATOM 0 HZ PHE A 11 14.122 -4.159 8.086 1.00 14.53 H new ATOM 188 N ARG A 12 10.081 -4.887 1.079 1.00 23.42 N ATOM 189 CA ARG A 12 9.172 -5.217 -0.013 1.00 73.30 C ATOM 190 C ARG A 12 8.106 -4.138 -0.178 1.00 45.03 C ATOM 191 O ARG A 12 7.944 -3.275 0.682 1.00 20.45 O ATOM 192 CB ARG A 12 8.509 -6.573 0.240 1.00 34.44 C ATOM 193 CG ARG A 12 8.122 -6.799 1.691 1.00 64.01 C ATOM 194 CD ARG A 12 7.041 -7.860 1.819 1.00 2.42 C ATOM 195 NE ARG A 12 5.747 -7.287 2.182 1.00 11.30 N ATOM 196 CZ ARG A 12 4.657 -8.013 2.400 1.00 63.44 C ATOM 197 NH1 ARG A 12 4.701 -9.333 2.292 1.00 21.14 N ATOM 198 NH2 ARG A 12 3.516 -7.415 2.728 1.00 54.43 N ATOM 0 H ARG A 12 9.686 -4.263 1.782 1.00 23.42 H new ATOM 0 HA ARG A 12 9.753 -5.271 -0.934 1.00 73.30 H new ATOM 0 HB2 ARG A 12 7.618 -6.654 -0.382 1.00 34.44 H new ATOM 0 HB3 ARG A 12 9.189 -7.365 -0.073 1.00 34.44 H new ATOM 0 HG2 ARG A 12 9.001 -7.102 2.260 1.00 64.01 H new ATOM 0 HG3 ARG A 12 7.769 -5.863 2.125 1.00 64.01 H new ATOM 0 HD2 ARG A 12 6.947 -8.397 0.875 1.00 2.42 H new ATOM 0 HD3 ARG A 12 7.338 -8.590 2.572 1.00 2.42 H new ATOM 0 HE ARG A 12 5.677 -6.273 2.273 1.00 11.30 H new ATOM 0 HH11 ARG A 12 5.575 -9.795 2.041 1.00 21.14 H new ATOM 0 HH12 ARG A 12 3.861 -9.887 2.460 1.00 21.14 H new ATOM 0 HH21 ARG A 12 3.478 -6.399 2.812 1.00 54.43 H new ATOM 0 HH22 ARG A 12 2.678 -7.972 2.896 1.00 54.43 H new ATOM 212 N ALA A 13 7.380 -4.198 -1.289 1.00 42.03 N ATOM 213 CA ALA A 13 6.327 -3.228 -1.565 1.00 41.14 C ATOM 214 C ALA A 13 5.230 -3.292 -0.508 1.00 73.45 C ATOM 215 O ALA A 13 4.698 -4.362 -0.215 1.00 3.03 O ATOM 216 CB ALA A 13 5.741 -3.465 -2.950 1.00 71.11 C ATOM 0 H ALA A 13 7.501 -4.907 -2.012 1.00 42.03 H new ATOM 0 HA ALA A 13 6.768 -2.232 -1.534 1.00 41.14 H new ATOM 0 HB1 ALA A 13 4.956 -2.734 -3.143 1.00 71.11 H new ATOM 0 HB2 ALA A 13 6.526 -3.361 -3.700 1.00 71.11 H new ATOM 0 HB3 ALA A 13 5.321 -4.470 -3.000 1.00 71.11 H new ATOM 222 N TYR A 14 4.896 -2.139 0.061 1.00 2.43 N ATOM 223 CA TYR A 14 3.866 -2.064 1.089 1.00 60.22 C ATOM 224 C TYR A 14 2.601 -1.406 0.545 1.00 60.45 C ATOM 225 O TYR A 14 2.511 -0.182 0.456 1.00 15.42 O ATOM 226 CB TYR A 14 4.378 -1.284 2.301 1.00 3.23 C ATOM 227 CG TYR A 14 3.649 -1.612 3.585 1.00 35.34 C ATOM 228 CD1 TYR A 14 2.316 -1.266 3.757 1.00 44.41 C ATOM 229 CD2 TYR A 14 4.297 -2.266 4.625 1.00 11.24 C ATOM 230 CE1 TYR A 14 1.646 -1.563 4.930 1.00 53.31 C ATOM 231 CE2 TYR A 14 3.635 -2.569 5.801 1.00 54.13 C ATOM 232 CZ TYR A 14 2.310 -2.215 5.946 1.00 22.33 C ATOM 233 OH TYR A 14 1.647 -2.512 7.116 1.00 13.44 O ATOM 0 H TYR A 14 5.324 -1.243 -0.173 1.00 2.43 H new ATOM 0 HA TYR A 14 3.623 -3.081 1.397 1.00 60.22 H new ATOM 0 HB2 TYR A 14 5.440 -1.491 2.433 1.00 3.23 H new ATOM 0 HB3 TYR A 14 4.283 -0.217 2.102 1.00 3.23 H new ATOM 0 HD1 TYR A 14 1.793 -0.756 2.961 1.00 44.41 H new ATOM 0 HD2 TYR A 14 5.335 -2.543 4.514 1.00 11.24 H new ATOM 0 HE1 TYR A 14 0.609 -1.286 5.049 1.00 53.31 H new ATOM 0 HE2 TYR A 14 4.152 -3.079 6.600 1.00 54.13 H new ATOM 0 HH TYR A 14 2.256 -2.973 7.729 1.00 13.44 H new ATOM 243 N CYS A 15 1.622 -2.230 0.185 1.00 71.14 N ATOM 244 CA CYS A 15 0.361 -1.730 -0.351 1.00 51.33 C ATOM 245 C CYS A 15 -0.739 -1.787 0.706 1.00 42.31 C ATOM 246 O CYS A 15 -0.655 -2.555 1.664 1.00 11.33 O ATOM 247 CB CYS A 15 -0.054 -2.545 -1.579 1.00 5.55 C ATOM 248 SG CYS A 15 1.193 -2.576 -2.907 1.00 71.42 S ATOM 0 H CYS A 15 1.678 -3.246 0.255 1.00 71.14 H new ATOM 0 HA CYS A 15 0.506 -0.690 -0.645 1.00 51.33 H new ATOM 0 HB2 CYS A 15 -0.264 -3.569 -1.268 1.00 5.55 H new ATOM 0 HB3 CYS A 15 -0.983 -2.136 -1.977 1.00 5.55 H new ATOM 253 N TYR A 16 -1.769 -0.971 0.522 1.00 0.02 N ATOM 254 CA TYR A 16 -2.886 -0.925 1.460 1.00 0.44 C ATOM 255 C TYR A 16 -4.163 -0.465 0.764 1.00 64.30 C ATOM 256 O TYR A 16 -4.145 -0.093 -0.408 1.00 41.12 O ATOM 257 CB TYR A 16 -2.562 0.011 2.625 1.00 14.45 C ATOM 258 CG TYR A 16 -2.155 1.401 2.191 1.00 65.23 C ATOM 259 CD1 TYR A 16 -0.850 1.673 1.798 1.00 44.50 C ATOM 260 CD2 TYR A 16 -3.074 2.441 2.175 1.00 73.22 C ATOM 261 CE1 TYR A 16 -0.474 2.942 1.402 1.00 12.04 C ATOM 262 CE2 TYR A 16 -2.707 3.713 1.780 1.00 72.24 C ATOM 263 CZ TYR A 16 -1.406 3.958 1.393 1.00 2.34 C ATOM 264 OH TYR A 16 -1.037 5.224 0.998 1.00 1.44 O ATOM 0 H TYR A 16 -1.855 -0.332 -0.268 1.00 0.02 H new ATOM 0 HA TYR A 16 -3.046 -1.932 1.845 1.00 0.44 H new ATOM 0 HB2 TYR A 16 -3.434 0.083 3.275 1.00 14.45 H new ATOM 0 HB3 TYR A 16 -1.758 -0.425 3.218 1.00 14.45 H new ATOM 0 HD1 TYR A 16 -0.118 0.879 1.802 1.00 44.50 H new ATOM 0 HD2 TYR A 16 -4.094 2.253 2.477 1.00 73.22 H new ATOM 0 HE1 TYR A 16 0.545 3.137 1.101 1.00 12.04 H new ATOM 0 HE2 TYR A 16 -3.435 4.511 1.774 1.00 72.24 H new ATOM 0 HH TYR A 16 -0.311 5.164 0.342 1.00 1.44 H new ATOM 274 N MET A 17 -5.271 -0.494 1.499 1.00 42.43 N ATOM 275 CA MET A 17 -6.559 -0.080 0.955 1.00 44.14 C ATOM 276 C MET A 17 -6.983 1.269 1.527 1.00 12.30 C ATOM 277 O MET A 17 -7.574 1.338 2.605 1.00 2.23 O ATOM 278 CB MET A 17 -7.627 -1.133 1.254 1.00 12.10 C ATOM 279 CG MET A 17 -7.688 -2.249 0.222 1.00 62.34 C ATOM 280 SD MET A 17 -8.393 -1.705 -1.346 1.00 52.03 S ATOM 281 CE MET A 17 -9.820 -2.781 -1.467 1.00 1.22 C ATOM 0 H MET A 17 -5.302 -0.800 2.472 1.00 42.43 H new ATOM 0 HA MET A 17 -6.453 0.021 -0.125 1.00 44.14 H new ATOM 0 HB2 MET A 17 -7.433 -1.567 2.235 1.00 12.10 H new ATOM 0 HB3 MET A 17 -8.601 -0.646 1.308 1.00 12.10 H new ATOM 0 HG2 MET A 17 -6.683 -2.635 0.050 1.00 62.34 H new ATOM 0 HG3 MET A 17 -8.283 -3.072 0.617 1.00 62.34 H new ATOM 0 HE1 MET A 17 -10.361 -2.565 -2.388 1.00 1.22 H new ATOM 0 HE2 MET A 17 -9.492 -3.821 -1.474 1.00 1.22 H new ATOM 0 HE3 MET A 17 -10.476 -2.613 -0.613 1.00 1.22 H new ATOM 291 N ASP A 18 -6.675 2.337 0.801 1.00 52.04 N ATOM 292 CA ASP A 18 -7.026 3.685 1.237 1.00 42.11 C ATOM 293 C ASP A 18 -8.518 3.943 1.059 1.00 54.21 C ATOM 294 O ASP A 18 -8.925 4.697 0.174 1.00 71.34 O ATOM 295 CB ASP A 18 -6.218 4.723 0.457 1.00 43.04 C ATOM 296 CG ASP A 18 -6.616 6.144 0.800 1.00 12.21 C ATOM 297 OD1 ASP A 18 -6.599 6.490 1.999 1.00 25.52 O ATOM 298 OD2 ASP A 18 -6.945 6.909 -0.129 1.00 34.51 O ATOM 0 H ASP A 18 -6.183 2.297 -0.092 1.00 52.04 H new ATOM 0 HA ASP A 18 -6.786 3.772 2.297 1.00 42.11 H new ATOM 0 HB2 ASP A 18 -5.157 4.585 0.666 1.00 43.04 H new ATOM 0 HB3 ASP A 18 -6.356 4.558 -0.612 1.00 43.04 H new