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=-0.485) 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= -0.0184 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.356 3.310 1.910 1.00 1.30 N ATOM 2 CA GLY A 1 -10.790 3.192 1.727 1.00 34.21 C ATOM 3 C GLY A 1 -11.153 2.314 0.547 1.00 11.40 C ATOM 4 O GLY A 1 -10.861 1.117 0.540 1.00 24.44 O ATOM 0 H2 GLY A 1 -9.026 2.564 2.554 1.00 1.30 H new ATOM 0 HA2 GLY A 1 -11.236 2.781 2.633 1.00 34.21 H new ATOM 0 HA3 GLY A 1 -11.218 4.184 1.583 1.00 34.21 H new ATOM 8 N ARG A 2 -11.792 2.906 -0.456 1.00 45.44 N ATOM 9 CA ARG A 2 -12.199 2.170 -1.646 1.00 72.25 C ATOM 10 C ARG A 2 -11.169 2.329 -2.762 1.00 42.41 C ATOM 11 O ARG A 2 -11.517 2.644 -3.900 1.00 44.34 O ATOM 12 CB ARG A 2 -13.568 2.653 -2.129 1.00 31.11 C ATOM 13 CG ARG A 2 -14.734 2.014 -1.392 1.00 11.12 C ATOM 14 CD ARG A 2 -15.957 1.886 -2.286 1.00 73.12 C ATOM 15 NE ARG A 2 -17.171 1.616 -1.520 1.00 21.43 N ATOM 16 CZ ARG A 2 -17.833 2.548 -0.845 1.00 45.53 C ATOM 17 NH1 ARG A 2 -17.405 3.802 -0.840 1.00 10.11 N ATOM 18 NH2 ARG A 2 -18.930 2.224 -0.172 1.00 21.51 N ATOM 0 H ARG A 2 -12.039 3.895 -0.468 1.00 45.44 H new ATOM 0 HA ARG A 2 -12.266 1.114 -1.384 1.00 72.25 H new ATOM 0 HB2 ARG A 2 -13.624 3.735 -2.012 1.00 31.11 H new ATOM 0 HB3 ARG A 2 -13.663 2.442 -3.194 1.00 31.11 H new ATOM 0 HG2 ARG A 2 -14.441 1.028 -1.031 1.00 11.12 H new ATOM 0 HG3 ARG A 2 -14.984 2.613 -0.516 1.00 11.12 H new ATOM 0 HD2 ARG A 2 -16.086 2.805 -2.857 1.00 73.12 H new ATOM 0 HD3 ARG A 2 -15.797 1.083 -3.006 1.00 73.12 H new ATOM 0 HE ARG A 2 -17.529 0.661 -1.503 1.00 21.43 H new ATOM 0 HH11 ARG A 2 -16.563 4.055 -1.357 1.00 10.11 H new ATOM 0 HH12 ARG A 2 -17.918 4.514 -0.320 1.00 10.11 H new ATOM 0 HH21 ARG A 2 -19.263 1.260 -0.174 1.00 21.51 H new ATOM 0 HH22 ARG A 2 -19.440 2.939 0.347 1.00 21.51 H new ATOM 32 N TYR A 3 -9.903 2.109 -2.427 1.00 25.33 N ATOM 33 CA TYR A 3 -8.823 2.230 -3.399 1.00 64.30 C ATOM 34 C TYR A 3 -7.570 1.507 -2.912 1.00 54.15 C ATOM 35 O TYR A 3 -7.311 1.429 -1.712 1.00 71.44 O ATOM 36 CB TYR A 3 -8.506 3.703 -3.659 1.00 54.34 C ATOM 37 CG TYR A 3 -7.281 3.917 -4.519 1.00 71.21 C ATOM 38 CD1 TYR A 3 -7.213 3.399 -5.806 1.00 10.22 C ATOM 39 CD2 TYR A 3 -6.193 4.638 -4.044 1.00 4.11 C ATOM 40 CE1 TYR A 3 -6.095 3.591 -6.595 1.00 72.15 C ATOM 41 CE2 TYR A 3 -5.071 4.835 -4.826 1.00 10.34 C ATOM 42 CZ TYR A 3 -5.027 4.310 -6.101 1.00 4.03 C ATOM 43 OH TYR A 3 -3.912 4.505 -6.883 1.00 3.11 O ATOM 0 H TYR A 3 -9.599 1.846 -1.490 1.00 25.33 H new ATOM 0 HA TYR A 3 -9.151 1.766 -4.329 1.00 64.30 H new ATOM 0 HB2 TYR A 3 -9.364 4.171 -4.141 1.00 54.34 H new ATOM 0 HB3 TYR A 3 -8.362 4.209 -2.704 1.00 54.34 H new ATOM 0 HD1 TYR A 3 -8.048 2.837 -6.197 1.00 10.22 H new ATOM 0 HD2 TYR A 3 -6.225 5.052 -3.047 1.00 4.11 H new ATOM 0 HE1 TYR A 3 -6.058 3.180 -7.593 1.00 72.15 H new ATOM 0 HE2 TYR A 3 -4.233 5.397 -4.441 1.00 10.34 H new ATOM 0 HH TYR A 3 -3.252 5.033 -6.386 1.00 3.11 H new ATOM 53 N ARG A 4 -6.796 0.982 -3.856 1.00 13.12 N ATOM 54 CA ARG A 4 -5.569 0.265 -3.527 1.00 52.42 C ATOM 55 C ARG A 4 -4.345 1.140 -3.774 1.00 33.34 C ATOM 56 O ARG A 4 -4.149 1.655 -4.874 1.00 14.10 O ATOM 57 CB ARG A 4 -5.466 -1.019 -4.353 1.00 11.01 C ATOM 58 CG ARG A 4 -4.434 -2.002 -3.824 1.00 71.42 C ATOM 59 CD ARG A 4 -5.044 -3.373 -3.584 1.00 72.33 C ATOM 60 NE ARG A 4 -4.093 -4.294 -2.967 1.00 14.50 N ATOM 61 CZ ARG A 4 -4.325 -5.593 -2.807 1.00 60.13 C ATOM 62 NH1 ARG A 4 -5.471 -6.121 -3.216 1.00 73.33 N ATOM 63 NH2 ARG A 4 -3.412 -6.366 -2.236 1.00 2.25 N ATOM 0 H ARG A 4 -6.996 1.039 -4.854 1.00 13.12 H new ATOM 0 HA ARG A 4 -5.602 0.007 -2.469 1.00 52.42 H new ATOM 0 HB2 ARG A 4 -6.441 -1.506 -4.376 1.00 11.01 H new ATOM 0 HB3 ARG A 4 -5.215 -0.760 -5.382 1.00 11.01 H new ATOM 0 HG2 ARG A 4 -3.613 -2.087 -4.536 1.00 71.42 H new ATOM 0 HG3 ARG A 4 -4.012 -1.622 -2.894 1.00 71.42 H new ATOM 0 HD2 ARG A 4 -5.920 -3.273 -2.943 1.00 72.33 H new ATOM 0 HD3 ARG A 4 -5.388 -3.788 -4.531 1.00 72.33 H new ATOM 0 HE ARG A 4 -3.202 -3.920 -2.641 1.00 14.50 H new ATOM 0 HH11 ARG A 4 -6.177 -5.530 -3.655 1.00 73.33 H new ATOM 0 HH12 ARG A 4 -5.646 -7.118 -3.092 1.00 73.33 H new ATOM 0 HH21 ARG A 4 -2.530 -5.964 -1.919 1.00 2.25 H new ATOM 0 HH22 ARG A 4 -3.592 -7.363 -2.114 1.00 2.25 H new ATOM 77 N ARG A 5 -3.525 1.307 -2.740 1.00 2.43 N ATOM 78 CA ARG A 5 -2.320 2.122 -2.844 1.00 63.22 C ATOM 79 C ARG A 5 -1.071 1.277 -2.613 1.00 43.30 C ATOM 80 O ARG A 5 -1.131 0.219 -1.984 1.00 73.42 O ATOM 81 CB ARG A 5 -2.367 3.270 -1.834 1.00 15.10 C ATOM 82 CG ARG A 5 -3.717 3.964 -1.763 1.00 44.35 C ATOM 83 CD ARG A 5 -3.577 5.471 -1.895 1.00 64.43 C ATOM 84 NE ARG A 5 -3.286 6.107 -0.612 1.00 1.01 N ATOM 85 CZ ARG A 5 -2.741 7.313 -0.497 1.00 73.44 C ATOM 86 NH1 ARG A 5 -2.431 8.011 -1.581 1.00 72.15 N ATOM 87 NH2 ARG A 5 -2.508 7.825 0.705 1.00 70.23 N ATOM 0 H ARG A 5 -3.673 0.889 -1.822 1.00 2.43 H new ATOM 0 HA ARG A 5 -2.276 2.535 -3.852 1.00 63.22 H new ATOM 0 HB2 ARG A 5 -2.114 2.884 -0.846 1.00 15.10 H new ATOM 0 HB3 ARG A 5 -1.604 4.004 -2.095 1.00 15.10 H new ATOM 0 HG2 ARG A 5 -4.363 3.587 -2.556 1.00 44.35 H new ATOM 0 HG3 ARG A 5 -4.201 3.724 -0.816 1.00 44.35 H new ATOM 0 HD2 ARG A 5 -2.780 5.701 -2.603 1.00 64.43 H new ATOM 0 HD3 ARG A 5 -4.497 5.886 -2.305 1.00 64.43 H new ATOM 0 HE ARG A 5 -3.514 5.597 0.242 1.00 1.01 H new ATOM 0 HH11 ARG A 5 -2.611 7.622 -2.507 1.00 72.15 H new ATOM 0 HH12 ARG A 5 -2.013 8.937 -1.489 1.00 72.15 H new ATOM 0 HH21 ARG A 5 -2.747 7.292 1.541 1.00 70.23 H new ATOM 0 HH22 ARG A 5 -2.089 8.751 0.792 1.00 70.23 H new ATOM 101 N CYS A 6 0.060 1.751 -3.123 1.00 35.10 N ATOM 102 CA CYS A 6 1.324 1.041 -2.974 1.00 22.21 C ATOM 103 C CYS A 6 2.467 2.014 -2.701 1.00 53.42 C ATOM 104 O CYS A 6 2.776 2.873 -3.529 1.00 53.33 O ATOM 105 CB CYS A 6 1.626 0.221 -4.231 1.00 23.50 C ATOM 106 SG CYS A 6 0.664 -1.319 -4.362 1.00 52.40 S ATOM 0 H CYS A 6 0.127 2.625 -3.644 1.00 35.10 H new ATOM 0 HA CYS A 6 1.233 0.367 -2.122 1.00 22.21 H new ATOM 0 HB2 CYS A 6 1.429 0.836 -5.109 1.00 23.50 H new ATOM 0 HB3 CYS A 6 2.688 -0.024 -4.246 1.00 23.50 H new ATOM 111 N ILE A 7 3.091 1.876 -1.537 1.00 30.14 N ATOM 112 CA ILE A 7 4.200 2.741 -1.156 1.00 1.12 C ATOM 113 C ILE A 7 5.511 1.964 -1.102 1.00 3.31 C ATOM 114 O ILE A 7 5.534 0.753 -0.884 1.00 64.24 O ATOM 115 CB ILE A 7 3.952 3.407 0.211 1.00 41.10 C ATOM 116 CG1 ILE A 7 3.639 2.346 1.269 1.00 64.14 C ATOM 117 CG2 ILE A 7 2.817 4.416 0.111 1.00 14.42 C ATOM 118 CD1 ILE A 7 4.120 2.714 2.655 1.00 43.52 C ATOM 0 H ILE A 7 2.847 1.172 -0.840 1.00 30.14 H new ATOM 0 HA ILE A 7 4.272 3.516 -1.919 1.00 1.12 H new ATOM 0 HB ILE A 7 4.856 3.937 0.511 1.00 41.10 H new ATOM 0 HG12 ILE A 7 2.562 2.181 1.299 1.00 64.14 H new ATOM 0 HG13 ILE A 7 4.098 1.403 0.973 1.00 64.14 H new ATOM 0 HG21 ILE A 7 2.654 4.878 1.085 1.00 14.42 H new ATOM 0 HG22 ILE A 7 3.077 5.185 -0.616 1.00 14.42 H new ATOM 0 HG23 ILE A 7 1.906 3.909 -0.207 1.00 14.42 H new ATOM 0 HD11 ILE A 7 3.864 1.917 3.353 1.00 43.52 H new ATOM 0 HD12 ILE A 7 5.201 2.850 2.641 1.00 43.52 H new ATOM 0 HD13 ILE A 7 3.642 3.641 2.972 1.00 43.52 H new ATOM 130 N PRO A 8 6.629 2.677 -1.298 1.00 51.21 N ATOM 131 CA PRO A 8 7.965 2.075 -1.272 1.00 15.24 C ATOM 132 C PRO A 8 8.377 1.634 0.128 1.00 4.02 C ATOM 133 O PRO A 8 8.350 2.424 1.070 1.00 24.22 O ATOM 134 CB PRO A 8 8.873 3.204 -1.767 1.00 70.42 C ATOM 135 CG PRO A 8 8.138 4.455 -1.431 1.00 24.52 C ATOM 136 CD PRO A 8 6.677 4.124 -1.561 1.00 62.51 C ATOM 0 HA PRO A 8 8.016 1.171 -1.879 1.00 15.24 H new ATOM 0 HB2 PRO A 8 9.846 3.173 -1.277 1.00 70.42 H new ATOM 0 HB3 PRO A 8 9.053 3.126 -2.839 1.00 70.42 H new ATOM 0 HG2 PRO A 8 8.375 4.787 -0.420 1.00 24.52 H new ATOM 0 HG3 PRO A 8 8.416 5.264 -2.106 1.00 24.52 H new ATOM 0 HD2 PRO A 8 6.074 4.682 -0.845 1.00 62.51 H new ATOM 0 HD3 PRO A 8 6.298 4.364 -2.554 1.00 62.51 H new ATOM 144 N GLY A 9 8.758 0.366 0.257 1.00 31.45 N ATOM 145 CA GLY A 9 9.170 -0.157 1.547 1.00 43.13 C ATOM 146 C GLY A 9 10.672 -0.338 1.647 1.00 55.34 C ATOM 147 O GLY A 9 11.414 0.088 0.762 1.00 70.40 O ATOM 0 H GLY A 9 8.789 -0.308 -0.508 1.00 31.45 H new ATOM 0 HA2 GLY A 9 8.836 0.520 2.333 1.00 43.13 H new ATOM 0 HA3 GLY A 9 8.679 -1.115 1.721 1.00 43.13 H new ATOM 151 N MET A 10 11.119 -0.970 2.726 1.00 11.24 N ATOM 152 CA MET A 10 12.542 -1.205 2.938 1.00 31.32 C ATOM 153 C MET A 10 12.915 -2.640 2.575 1.00 65.14 C ATOM 154 O MET A 10 14.063 -2.926 2.234 1.00 31.53 O ATOM 155 CB MET A 10 12.917 -0.922 4.394 1.00 53.31 C ATOM 156 CG MET A 10 14.344 -0.428 4.567 1.00 3.24 C ATOM 157 SD MET A 10 14.423 1.298 5.089 1.00 51.14 S ATOM 158 CE MET A 10 15.324 1.144 6.629 1.00 63.21 C ATOM 0 H MET A 10 10.517 -1.329 3.467 1.00 11.24 H new ATOM 0 HA MET A 10 13.097 -0.527 2.289 1.00 31.32 H new ATOM 0 HB2 MET A 10 12.232 -0.178 4.799 1.00 53.31 H new ATOM 0 HB3 MET A 10 12.782 -1.832 4.979 1.00 53.31 H new ATOM 0 HG2 MET A 10 14.853 -1.050 5.303 1.00 3.24 H new ATOM 0 HG3 MET A 10 14.881 -0.544 3.626 1.00 3.24 H new ATOM 0 HE1 MET A 10 15.454 2.130 7.075 1.00 63.21 H new ATOM 0 HE2 MET A 10 14.766 0.506 7.315 1.00 63.21 H new ATOM 0 HE3 MET A 10 16.301 0.702 6.436 1.00 63.21 H new ATOM 168 N PHE A 11 11.939 -3.538 2.652 1.00 23.43 N ATOM 169 CA PHE A 11 12.166 -4.943 2.334 1.00 50.01 C ATOM 170 C PHE A 11 11.325 -5.372 1.135 1.00 74.31 C ATOM 171 O PHE A 11 11.787 -6.125 0.278 1.00 64.33 O ATOM 172 CB PHE A 11 11.835 -5.821 3.543 1.00 3.50 C ATOM 173 CG PHE A 11 12.477 -5.353 4.818 1.00 34.42 C ATOM 174 CD1 PHE A 11 11.834 -4.440 5.637 1.00 4.32 C ATOM 175 CD2 PHE A 11 13.724 -5.826 5.195 1.00 71.21 C ATOM 176 CE1 PHE A 11 12.421 -4.008 6.813 1.00 54.53 C ATOM 177 CE2 PHE A 11 14.317 -5.398 6.369 1.00 32.40 C ATOM 178 CZ PHE A 11 13.665 -4.486 7.177 1.00 64.12 C ATOM 0 H PHE A 11 10.983 -3.318 2.932 1.00 23.43 H new ATOM 0 HA PHE A 11 13.219 -5.067 2.080 1.00 50.01 H new ATOM 0 HB2 PHE A 11 10.754 -5.846 3.678 1.00 3.50 H new ATOM 0 HB3 PHE A 11 12.155 -6.843 3.338 1.00 3.50 H new ATOM 0 HD1 PHE A 11 10.863 -4.061 5.354 1.00 4.32 H new ATOM 0 HD2 PHE A 11 14.238 -6.537 4.565 1.00 71.21 H new ATOM 0 HE1 PHE A 11 11.908 -3.299 7.445 1.00 54.53 H new ATOM 0 HE2 PHE A 11 15.288 -5.776 6.654 1.00 32.40 H new ATOM 0 HZ PHE A 11 14.128 -4.147 8.092 1.00 64.12 H new ATOM 188 N ARG A 12 10.089 -4.886 1.084 1.00 3.30 N ATOM 189 CA ARG A 12 9.182 -5.220 -0.009 1.00 21.14 C ATOM 190 C ARG A 12 8.113 -4.145 -0.174 1.00 3.33 C ATOM 191 O ARG A 12 7.949 -3.280 0.685 1.00 22.42 O ATOM 192 CB ARG A 12 8.523 -6.576 0.244 1.00 41.24 C ATOM 193 CG ARG A 12 8.135 -6.805 1.696 1.00 20.22 C ATOM 194 CD ARG A 12 7.372 -8.109 1.869 1.00 23.45 C ATOM 195 NE ARG A 12 5.931 -7.893 1.955 1.00 45.42 N ATOM 196 CZ ARG A 12 5.047 -8.877 2.089 1.00 21.15 C ATOM 197 NH1 ARG A 12 5.457 -10.136 2.154 1.00 54.42 N ATOM 198 NH2 ARG A 12 3.752 -8.601 2.161 1.00 70.24 N ATOM 0 H ARG A 12 9.693 -4.261 1.785 1.00 3.30 H new ATOM 0 HA ARG A 12 9.764 -5.273 -0.929 1.00 21.14 H new ATOM 0 HB2 ARG A 12 7.632 -6.659 -0.378 1.00 41.24 H new ATOM 0 HB3 ARG A 12 9.205 -7.366 -0.070 1.00 41.24 H new ATOM 0 HG2 ARG A 12 9.032 -6.822 2.315 1.00 20.22 H new ATOM 0 HG3 ARG A 12 7.522 -5.974 2.045 1.00 20.22 H new ATOM 0 HD2 ARG A 12 7.590 -8.770 1.030 1.00 23.45 H new ATOM 0 HD3 ARG A 12 7.717 -8.614 2.771 1.00 23.45 H new ATOM 0 HE ARG A 12 5.583 -6.935 1.910 1.00 45.42 H new ATOM 0 HH11 ARG A 12 6.453 -10.352 2.101 1.00 54.42 H new ATOM 0 HH12 ARG A 12 4.777 -10.889 2.257 1.00 54.42 H new ATOM 0 HH21 ARG A 12 3.433 -7.633 2.114 1.00 70.24 H new ATOM 0 HH22 ARG A 12 3.074 -9.357 2.264 1.00 70.24 H new ATOM 212 N ALA A 13 7.387 -4.206 -1.287 1.00 45.34 N ATOM 213 CA ALA A 13 6.333 -3.238 -1.565 1.00 44.41 C ATOM 214 C ALA A 13 5.239 -3.301 -0.504 1.00 42.31 C ATOM 215 O ALA A 13 4.717 -4.373 -0.199 1.00 2.40 O ATOM 216 CB ALA A 13 5.745 -3.482 -2.947 1.00 31.01 C ATOM 0 H ALA A 13 7.510 -4.915 -2.010 1.00 45.34 H new ATOM 0 HA ALA A 13 6.772 -2.240 -1.540 1.00 44.41 H new ATOM 0 HB1 ALA A 13 4.959 -2.752 -3.142 1.00 31.01 H new ATOM 0 HB2 ALA A 13 6.528 -3.381 -3.699 1.00 31.01 H new ATOM 0 HB3 ALA A 13 5.326 -4.487 -2.992 1.00 31.01 H new ATOM 222 N TYR A 14 4.896 -2.145 0.054 1.00 75.34 N ATOM 223 CA TYR A 14 3.865 -2.068 1.082 1.00 32.24 C ATOM 224 C TYR A 14 2.602 -1.408 0.541 1.00 1.52 C ATOM 225 O TYR A 14 2.515 -0.183 0.451 1.00 54.53 O ATOM 226 CB TYR A 14 4.382 -1.290 2.293 1.00 74.44 C ATOM 227 CG TYR A 14 3.652 -1.615 3.577 1.00 60.42 C ATOM 228 CD1 TYR A 14 2.315 -1.272 3.748 1.00 32.22 C ATOM 229 CD2 TYR A 14 4.298 -2.264 4.622 1.00 13.21 C ATOM 230 CE1 TYR A 14 1.647 -1.566 4.919 1.00 71.12 C ATOM 231 CE2 TYR A 14 3.636 -2.564 5.796 1.00 5.21 C ATOM 232 CZ TYR A 14 2.310 -2.212 5.941 1.00 74.22 C ATOM 233 OH TYR A 14 1.646 -2.507 7.109 1.00 4.52 O ATOM 0 H TYR A 14 5.317 -1.248 -0.189 1.00 75.34 H new ATOM 0 HA TYR A 14 3.617 -3.084 1.389 1.00 32.24 H new ATOM 0 HB2 TYR A 14 5.443 -1.502 2.424 1.00 74.44 H new ATOM 0 HB3 TYR A 14 4.292 -0.222 2.094 1.00 74.44 H new ATOM 0 HD1 TYR A 14 1.791 -0.767 2.950 1.00 32.22 H new ATOM 0 HD2 TYR A 14 5.337 -2.539 4.514 1.00 13.21 H new ATOM 0 HE1 TYR A 14 0.609 -1.291 5.035 1.00 71.12 H new ATOM 0 HE2 TYR A 14 4.154 -3.072 6.597 1.00 5.21 H new ATOM 0 HH TYR A 14 2.256 -2.964 7.726 1.00 4.52 H new ATOM 243 N CYS A 15 1.621 -2.230 0.178 1.00 43.13 N ATOM 244 CA CYS A 15 0.360 -1.729 -0.356 1.00 71.41 C ATOM 245 C CYS A 15 -0.740 -1.786 0.702 1.00 52.41 C ATOM 246 O CYS A 15 -0.655 -2.556 1.659 1.00 15.02 O ATOM 247 CB CYS A 15 -0.055 -2.539 -1.584 1.00 35.44 C ATOM 248 SG CYS A 15 1.193 -2.569 -2.912 1.00 62.12 S ATOM 0 H CYS A 15 1.676 -3.246 0.244 1.00 43.13 H new ATOM 0 HA CYS A 15 0.505 -0.689 -0.648 1.00 71.41 H new ATOM 0 HB2 CYS A 15 -0.267 -3.563 -1.276 1.00 35.44 H new ATOM 0 HB3 CYS A 15 -0.983 -2.127 -1.981 1.00 35.44 H new ATOM 253 N TYR A 16 -1.770 -0.968 0.519 1.00 13.12 N ATOM 254 CA TYR A 16 -2.885 -0.925 1.457 1.00 62.23 C ATOM 255 C TYR A 16 -4.163 -0.465 0.763 1.00 63.14 C ATOM 256 O TYR A 16 -4.145 -0.089 -0.409 1.00 63.01 O ATOM 257 CB TYR A 16 -2.562 0.009 2.624 1.00 30.33 C ATOM 258 CG TYR A 16 -2.154 1.400 2.192 1.00 33.20 C ATOM 259 CD1 TYR A 16 -0.856 1.667 1.778 1.00 32.33 C ATOM 260 CD2 TYR A 16 -3.069 2.446 2.199 1.00 21.44 C ATOM 261 CE1 TYR A 16 -0.479 2.936 1.382 1.00 63.30 C ATOM 262 CE2 TYR A 16 -2.701 3.718 1.803 1.00 23.04 C ATOM 263 CZ TYR A 16 -1.406 3.958 1.396 1.00 32.12 C ATOM 264 OH TYR A 16 -1.036 5.225 1.004 1.00 12.44 O ATOM 0 H TYR A 16 -1.856 -0.326 -0.269 1.00 13.12 H new ATOM 0 HA TYR A 16 -3.043 -1.933 1.840 1.00 62.23 H new ATOM 0 HB2 TYR A 16 -3.435 0.081 3.273 1.00 30.33 H new ATOM 0 HB3 TYR A 16 -1.759 -0.428 3.217 1.00 30.33 H new ATOM 0 HD1 TYR A 16 -0.128 0.869 1.765 1.00 32.33 H new ATOM 0 HD2 TYR A 16 -4.084 2.262 2.519 1.00 21.44 H new ATOM 0 HE1 TYR A 16 0.535 3.127 1.063 1.00 63.30 H new ATOM 0 HE2 TYR A 16 -3.424 4.520 1.812 1.00 23.04 H new ATOM 0 HH TYR A 16 -0.321 5.165 0.336 1.00 12.44 H new ATOM 274 N MET A 17 -5.272 -0.496 1.496 1.00 62.33 N ATOM 275 CA MET A 17 -6.560 -0.081 0.952 1.00 12.11 C ATOM 276 C MET A 17 -6.983 1.266 1.527 1.00 74.54 C ATOM 277 O MET A 17 -7.575 1.335 2.603 1.00 4.35 O ATOM 278 CB MET A 17 -7.627 -1.134 1.249 1.00 0.12 C ATOM 279 CG MET A 17 -7.689 -2.248 0.217 1.00 14.02 C ATOM 280 SD MET A 17 -9.048 -3.396 0.514 1.00 15.32 S ATOM 281 CE MET A 17 -8.928 -4.443 -0.936 1.00 64.21 C ATOM 0 H MET A 17 -5.304 -0.804 2.468 1.00 62.33 H new ATOM 0 HA MET A 17 -6.454 0.022 -0.128 1.00 12.11 H new ATOM 0 HB2 MET A 17 -7.433 -1.569 2.229 1.00 0.12 H new ATOM 0 HB3 MET A 17 -8.601 -0.647 1.304 1.00 0.12 H new ATOM 0 HG2 MET A 17 -7.797 -1.812 -0.776 1.00 14.02 H new ATOM 0 HG3 MET A 17 -6.747 -2.797 0.223 1.00 14.02 H new ATOM 0 HE1 MET A 17 -9.705 -5.206 -0.899 1.00 64.21 H new ATOM 0 HE2 MET A 17 -9.056 -3.838 -1.833 1.00 64.21 H new ATOM 0 HE3 MET A 17 -7.949 -4.922 -0.959 1.00 64.21 H new ATOM 291 N ASP A 18 -6.677 2.338 0.801 1.00 44.32 N ATOM 292 CA ASP A 18 -7.027 3.682 1.239 1.00 34.33 C ATOM 293 C ASP A 18 -8.519 3.941 1.059 1.00 23.54 C ATOM 294 O ASP A 18 -8.927 4.695 0.175 1.00 45.41 O ATOM 295 CB ASP A 18 -6.220 4.723 0.459 1.00 31.13 C ATOM 296 CG ASP A 18 -6.621 6.144 0.802 1.00 33.35 C ATOM 297 OD1 ASP A 18 -7.220 6.346 1.879 1.00 62.55 O ATOM 298 OD2 ASP A 18 -6.333 7.053 -0.005 1.00 62.23 O ATOM 0 H ASP A 18 -6.187 2.300 -0.093 1.00 44.32 H new ATOM 0 HA ASP A 18 -6.786 3.765 2.299 1.00 34.33 H new ATOM 0 HB2 ASP A 18 -5.159 4.588 0.669 1.00 31.13 H new ATOM 0 HB3 ASP A 18 -6.357 4.558 -0.610 1.00 31.13 H new TER 303 ASP A 18