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= 0.453 (180deg=-0.501) 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 -9.131 3.507 1.816 1.00 12.42 N ATOM 2 CA GLY A 1 -10.568 3.583 1.630 1.00 34.44 C ATOM 3 C GLY A 1 -11.065 2.629 0.563 1.00 55.05 C ATOM 4 O GLY A 1 -10.978 1.412 0.718 1.00 51.35 O ATOM 0 H2 GLY A 1 -8.913 2.806 2.552 1.00 12.42 H new ATOM 0 HA2 GLY A 1 -11.066 3.359 2.574 1.00 34.44 H new ATOM 0 HA3 GLY A 1 -10.843 4.602 1.358 1.00 34.44 H new ATOM 8 N ARG A 2 -11.591 3.184 -0.526 1.00 1.00 N ATOM 9 CA ARG A 2 -12.105 2.373 -1.623 1.00 64.05 C ATOM 10 C ARG A 2 -11.113 2.328 -2.780 1.00 31.53 C ATOM 11 O ARG A 2 -11.493 2.458 -3.944 1.00 24.11 O ATOM 12 CB ARG A 2 -13.446 2.930 -2.109 1.00 54.04 C ATOM 13 CG ARG A 2 -14.631 2.491 -1.263 1.00 2.43 C ATOM 14 CD ARG A 2 -15.010 3.553 -0.242 1.00 4.12 C ATOM 15 NE ARG A 2 -15.785 2.997 0.863 1.00 12.11 N ATOM 16 CZ ARG A 2 -16.065 3.669 1.975 1.00 42.41 C ATOM 17 NH1 ARG A 2 -15.635 4.913 2.127 1.00 30.01 N ATOM 18 NH2 ARG A 2 -16.776 3.094 2.936 1.00 21.42 N ATOM 0 H ARG A 2 -11.672 4.190 -0.671 1.00 1.00 H new ATOM 0 HA ARG A 2 -12.250 1.358 -1.254 1.00 64.05 H new ATOM 0 HB2 ARG A 2 -13.397 4.019 -2.114 1.00 54.04 H new ATOM 0 HB3 ARG A 2 -13.609 2.614 -3.139 1.00 54.04 H new ATOM 0 HG2 ARG A 2 -15.484 2.285 -1.909 1.00 2.43 H new ATOM 0 HG3 ARG A 2 -14.388 1.561 -0.749 1.00 2.43 H new ATOM 0 HD2 ARG A 2 -14.106 4.020 0.148 1.00 4.12 H new ATOM 0 HD3 ARG A 2 -15.588 4.337 -0.732 1.00 4.12 H new ATOM 0 HE ARG A 2 -16.130 2.041 0.777 1.00 12.11 H new ATOM 0 HH11 ARG A 2 -15.088 5.357 1.390 1.00 30.01 H new ATOM 0 HH12 ARG A 2 -15.851 5.427 2.981 1.00 30.01 H new ATOM 0 HH21 ARG A 2 -17.108 2.136 2.822 1.00 21.42 H new ATOM 0 HH22 ARG A 2 -16.991 3.610 3.789 1.00 21.42 H new ATOM 32 N TYR A 3 -9.838 2.143 -2.451 1.00 71.12 N ATOM 33 CA TYR A 3 -8.792 2.082 -3.463 1.00 15.44 C ATOM 34 C TYR A 3 -7.541 1.402 -2.912 1.00 45.54 C ATOM 35 O TYR A 3 -7.253 1.481 -1.718 1.00 24.44 O ATOM 36 CB TYR A 3 -8.444 3.490 -3.952 1.00 54.52 C ATOM 37 CG TYR A 3 -7.270 3.528 -4.906 1.00 40.44 C ATOM 38 CD1 TYR A 3 -7.307 2.834 -6.110 1.00 63.42 C ATOM 39 CD2 TYR A 3 -6.127 4.256 -4.605 1.00 24.14 C ATOM 40 CE1 TYR A 3 -6.239 2.866 -6.985 1.00 24.14 C ATOM 41 CE2 TYR A 3 -5.054 4.292 -5.473 1.00 70.41 C ATOM 42 CZ TYR A 3 -5.114 3.596 -6.661 1.00 61.55 C ATOM 43 OH TYR A 3 -4.047 3.631 -7.529 1.00 12.23 O ATOM 0 H TYR A 3 -9.506 2.033 -1.493 1.00 71.12 H new ATOM 0 HA TYR A 3 -9.166 1.494 -4.301 1.00 15.44 H new ATOM 0 HB2 TYR A 3 -9.316 3.920 -4.445 1.00 54.52 H new ATOM 0 HB3 TYR A 3 -8.222 4.120 -3.091 1.00 54.52 H new ATOM 0 HD1 TYR A 3 -8.186 2.260 -6.365 1.00 63.42 H new ATOM 0 HD2 TYR A 3 -6.076 4.804 -3.676 1.00 24.14 H new ATOM 0 HE1 TYR A 3 -6.284 2.323 -7.917 1.00 24.14 H new ATOM 0 HE2 TYR A 3 -4.172 4.863 -5.222 1.00 70.41 H new ATOM 0 HH TYR A 3 -3.336 4.190 -7.151 1.00 12.23 H new ATOM 53 N ARG A 4 -6.803 0.734 -3.792 1.00 2.34 N ATOM 54 CA ARG A 4 -5.584 0.039 -3.395 1.00 15.41 C ATOM 55 C ARG A 4 -4.349 0.868 -3.735 1.00 2.51 C ATOM 56 O ARG A 4 -4.077 1.144 -4.904 1.00 1.40 O ATOM 57 CB ARG A 4 -5.501 -1.325 -4.085 1.00 1.01 C ATOM 58 CG ARG A 4 -4.598 -2.316 -3.370 1.00 12.43 C ATOM 59 CD ARG A 4 -5.404 -3.371 -2.630 1.00 22.21 C ATOM 60 NE ARG A 4 -4.604 -4.068 -1.626 1.00 60.21 N ATOM 61 CZ ARG A 4 -5.104 -4.957 -0.775 1.00 11.24 C ATOM 62 NH1 ARG A 4 -6.394 -5.258 -0.808 1.00 53.40 N ATOM 63 NH2 ARG A 4 -4.313 -5.548 0.110 1.00 13.44 N ATOM 0 H ARG A 4 -7.027 0.659 -4.784 1.00 2.34 H new ATOM 0 HA ARG A 4 -5.616 -0.108 -2.315 1.00 15.41 H new ATOM 0 HB2 ARG A 4 -6.503 -1.747 -4.158 1.00 1.01 H new ATOM 0 HB3 ARG A 4 -5.139 -1.186 -5.104 1.00 1.01 H new ATOM 0 HG2 ARG A 4 -3.942 -2.799 -4.094 1.00 12.43 H new ATOM 0 HG3 ARG A 4 -3.959 -1.784 -2.665 1.00 12.43 H new ATOM 0 HD2 ARG A 4 -6.261 -2.900 -2.148 1.00 22.21 H new ATOM 0 HD3 ARG A 4 -5.798 -4.093 -3.345 1.00 22.21 H new ATOM 0 HE ARG A 4 -3.607 -3.861 -1.576 1.00 60.21 H new ATOM 0 HH11 ARG A 4 -7.006 -4.807 -1.488 1.00 53.40 H new ATOM 0 HH12 ARG A 4 -6.775 -5.941 -0.153 1.00 53.40 H new ATOM 0 HH21 ARG A 4 -3.319 -5.320 0.138 1.00 13.44 H new ATOM 0 HH22 ARG A 4 -4.698 -6.230 0.763 1.00 13.44 H new ATOM 77 N ARG A 5 -3.607 1.264 -2.707 1.00 13.51 N ATOM 78 CA ARG A 5 -2.402 2.064 -2.896 1.00 12.53 C ATOM 79 C ARG A 5 -1.151 1.230 -2.641 1.00 43.45 C ATOM 80 O ARG A 5 -1.218 0.158 -2.040 1.00 10.22 O ATOM 81 CB ARG A 5 -2.418 3.276 -1.963 1.00 72.33 C ATOM 82 CG ARG A 5 -3.666 4.134 -2.099 1.00 12.42 C ATOM 83 CD ARG A 5 -3.454 5.522 -1.516 1.00 54.40 C ATOM 84 NE ARG A 5 -4.440 6.480 -2.009 1.00 71.42 N ATOM 85 CZ ARG A 5 -4.345 7.095 -3.183 1.00 34.14 C ATOM 86 NH1 ARG A 5 -3.311 6.855 -3.979 1.00 2.43 N ATOM 87 NH2 ARG A 5 -5.282 7.953 -3.563 1.00 14.33 N ATOM 0 H ARG A 5 -3.819 1.044 -1.734 1.00 13.51 H new ATOM 0 HA ARG A 5 -2.384 2.409 -3.930 1.00 12.53 H new ATOM 0 HB2 ARG A 5 -2.335 2.931 -0.932 1.00 72.33 H new ATOM 0 HB3 ARG A 5 -1.541 3.891 -2.165 1.00 72.33 H new ATOM 0 HG2 ARG A 5 -3.938 4.218 -3.151 1.00 12.42 H new ATOM 0 HG3 ARG A 5 -4.500 3.649 -1.592 1.00 12.42 H new ATOM 0 HD2 ARG A 5 -3.511 5.471 -0.429 1.00 54.40 H new ATOM 0 HD3 ARG A 5 -2.452 5.871 -1.767 1.00 54.40 H new ATOM 0 HE ARG A 5 -5.246 6.688 -1.420 1.00 71.42 H new ATOM 0 HH11 ARG A 5 -2.587 6.197 -3.690 1.00 2.43 H new ATOM 0 HH12 ARG A 5 -3.240 7.328 -4.880 1.00 2.43 H new ATOM 0 HH21 ARG A 5 -6.078 8.142 -2.954 1.00 14.33 H new ATOM 0 HH22 ARG A 5 -5.207 8.424 -4.465 1.00 14.33 H new ATOM 101 N CYS A 6 -0.009 1.727 -3.106 1.00 50.21 N ATOM 102 CA CYS A 6 1.258 1.029 -2.930 1.00 2.41 C ATOM 103 C CYS A 6 2.379 2.010 -2.598 1.00 33.22 C ATOM 104 O CYS A 6 2.702 2.891 -3.395 1.00 54.13 O ATOM 105 CB CYS A 6 1.611 0.243 -4.194 1.00 61.42 C ATOM 106 SG CYS A 6 0.639 -1.280 -4.420 1.00 0.41 S ATOM 0 H CYS A 6 0.064 2.612 -3.608 1.00 50.21 H new ATOM 0 HA CYS A 6 1.149 0.335 -2.097 1.00 2.41 H new ATOM 0 HB2 CYS A 6 1.465 0.886 -5.062 1.00 61.42 H new ATOM 0 HB3 CYS A 6 2.669 -0.016 -4.164 1.00 61.42 H new ATOM 111 N ILE A 7 2.966 1.852 -1.417 1.00 52.23 N ATOM 112 CA ILE A 7 4.051 2.722 -0.981 1.00 2.24 C ATOM 113 C ILE A 7 5.380 1.973 -0.956 1.00 73.34 C ATOM 114 O ILE A 7 5.432 0.752 -0.812 1.00 62.23 O ATOM 115 CB ILE A 7 3.778 3.304 0.418 1.00 44.44 C ATOM 116 CG1 ILE A 7 3.464 2.181 1.409 1.00 23.33 C ATOM 117 CG2 ILE A 7 2.631 4.302 0.363 1.00 55.44 C ATOM 118 CD1 ILE A 7 3.580 2.602 2.858 1.00 5.20 C ATOM 0 H ILE A 7 2.708 1.129 -0.745 1.00 52.23 H new ATOM 0 HA ILE A 7 4.109 3.538 -1.701 1.00 2.24 H new ATOM 0 HB ILE A 7 4.673 3.826 0.758 1.00 44.44 H new ATOM 0 HG12 ILE A 7 2.453 1.817 1.225 1.00 23.33 H new ATOM 0 HG13 ILE A 7 4.141 1.347 1.226 1.00 23.33 H new ATOM 0 HG21 ILE A 7 2.451 4.704 1.360 1.00 55.44 H new ATOM 0 HG22 ILE A 7 2.889 5.115 -0.315 1.00 55.44 H new ATOM 0 HG23 ILE A 7 1.731 3.802 0.005 1.00 55.44 H new ATOM 0 HD11 ILE A 7 3.343 1.756 3.503 1.00 5.20 H new ATOM 0 HD12 ILE A 7 4.597 2.938 3.059 1.00 5.20 H new ATOM 0 HD13 ILE A 7 2.883 3.416 3.057 1.00 5.20 H new ATOM 130 N PRO A 8 6.483 2.723 -1.102 1.00 61.42 N ATOM 131 CA PRO A 8 7.834 2.153 -1.099 1.00 54.44 C ATOM 132 C PRO A 8 8.244 1.642 0.278 1.00 23.31 C ATOM 133 O PRO A 8 8.190 2.376 1.264 1.00 64.11 O ATOM 134 CB PRO A 8 8.718 3.331 -1.516 1.00 51.42 C ATOM 135 CG PRO A 8 7.947 4.543 -1.116 1.00 24.34 C ATOM 136 CD PRO A 8 6.496 4.185 -1.281 1.00 23.25 C ATOM 0 HA PRO A 8 7.913 1.289 -1.759 1.00 54.44 H new ATOM 0 HB2 PRO A 8 9.687 3.295 -1.017 1.00 51.42 H new ATOM 0 HB3 PRO A 8 8.911 3.321 -2.589 1.00 51.42 H new ATOM 0 HG2 PRO A 8 8.165 4.821 -0.085 1.00 24.34 H new ATOM 0 HG3 PRO A 8 8.211 5.397 -1.740 1.00 24.34 H new ATOM 0 HD2 PRO A 8 5.872 4.686 -0.541 1.00 23.25 H new ATOM 0 HD3 PRO A 8 6.120 4.473 -2.263 1.00 23.25 H new ATOM 144 N GLY A 9 8.654 0.380 0.338 1.00 50.22 N ATOM 145 CA GLY A 9 9.068 -0.208 1.600 1.00 41.45 C ATOM 146 C GLY A 9 10.574 -0.303 1.728 1.00 35.43 C ATOM 147 O GLY A 9 11.309 0.190 0.874 1.00 74.33 O ATOM 0 H GLY A 9 8.707 -0.247 -0.465 1.00 50.22 H new ATOM 0 HA2 GLY A 9 8.673 0.389 2.422 1.00 41.45 H new ATOM 0 HA3 GLY A 9 8.635 -1.204 1.693 1.00 41.45 H new ATOM 151 N MET A 10 11.036 -0.939 2.799 1.00 10.24 N ATOM 152 CA MET A 10 12.468 -1.096 3.037 1.00 70.54 C ATOM 153 C MET A 10 12.945 -2.471 2.580 1.00 74.42 C ATOM 154 O MET A 10 14.118 -2.653 2.250 1.00 3.33 O ATOM 155 CB MET A 10 12.784 -0.900 4.520 1.00 0.30 C ATOM 156 CG MET A 10 14.170 -0.329 4.774 1.00 45.23 C ATOM 157 SD MET A 10 14.136 1.124 5.842 1.00 12.31 S ATOM 158 CE MET A 10 15.394 0.691 7.041 1.00 75.42 C ATOM 0 H MET A 10 10.441 -1.354 3.516 1.00 10.24 H new ATOM 0 HA MET A 10 12.994 -0.337 2.458 1.00 70.54 H new ATOM 0 HB2 MET A 10 12.040 -0.234 4.957 1.00 0.30 H new ATOM 0 HB3 MET A 10 12.695 -1.858 5.032 1.00 0.30 H new ATOM 0 HG2 MET A 10 14.797 -1.096 5.229 1.00 45.23 H new ATOM 0 HG3 MET A 10 14.630 -0.065 3.822 1.00 45.23 H new ATOM 0 HE1 MET A 10 15.491 1.494 7.772 1.00 75.42 H new ATOM 0 HE2 MET A 10 15.110 -0.231 7.549 1.00 75.42 H new ATOM 0 HE3 MET A 10 16.347 0.546 6.532 1.00 75.42 H new ATOM 168 N PHE A 11 12.031 -3.435 2.563 1.00 43.11 N ATOM 169 CA PHE A 11 12.361 -4.795 2.149 1.00 74.12 C ATOM 170 C PHE A 11 11.516 -5.217 0.952 1.00 51.22 C ATOM 171 O PHE A 11 12.006 -5.876 0.034 1.00 54.24 O ATOM 172 CB PHE A 11 12.148 -5.769 3.307 1.00 25.10 C ATOM 173 CG PHE A 11 12.800 -5.332 4.588 1.00 63.03 C ATOM 174 CD1 PHE A 11 14.105 -5.697 4.876 1.00 51.43 C ATOM 175 CD2 PHE A 11 12.108 -4.556 5.503 1.00 25.14 C ATOM 176 CE1 PHE A 11 14.709 -5.296 6.052 1.00 64.23 C ATOM 177 CE2 PHE A 11 12.706 -4.152 6.683 1.00 41.21 C ATOM 178 CZ PHE A 11 14.007 -4.523 6.957 1.00 35.42 C ATOM 0 H PHE A 11 11.056 -3.301 2.831 1.00 43.11 H new ATOM 0 HA PHE A 11 13.411 -4.815 1.856 1.00 74.12 H new ATOM 0 HB2 PHE A 11 11.078 -5.890 3.477 1.00 25.10 H new ATOM 0 HB3 PHE A 11 12.539 -6.747 3.025 1.00 25.10 H new ATOM 0 HD1 PHE A 11 14.657 -6.303 4.172 1.00 51.43 H new ATOM 0 HD2 PHE A 11 11.090 -4.263 5.293 1.00 25.14 H new ATOM 0 HE1 PHE A 11 15.728 -5.586 6.264 1.00 64.23 H new ATOM 0 HE2 PHE A 11 12.156 -3.547 7.389 1.00 41.21 H new ATOM 0 HZ PHE A 11 14.476 -4.209 7.878 1.00 35.42 H new ATOM 188 N ARG A 12 10.243 -4.834 0.968 1.00 10.41 N ATOM 189 CA ARG A 12 9.329 -5.175 -0.116 1.00 4.21 C ATOM 190 C ARG A 12 8.218 -4.136 -0.237 1.00 75.14 C ATOM 191 O ARG A 12 8.041 -3.298 0.646 1.00 73.42 O ATOM 192 CB ARG A 12 8.722 -6.560 0.117 1.00 23.12 C ATOM 193 CG ARG A 12 8.355 -6.829 1.568 1.00 54.14 C ATOM 194 CD ARG A 12 9.449 -7.605 2.286 1.00 54.14 C ATOM 195 NE ARG A 12 9.306 -7.534 3.737 1.00 3.15 N ATOM 196 CZ ARG A 12 10.109 -8.168 4.585 1.00 32.40 C ATOM 197 NH1 ARG A 12 11.104 -8.916 4.130 1.00 52.34 N ATOM 198 NH2 ARG A 12 9.916 -8.055 5.893 1.00 33.34 N ATOM 0 H ARG A 12 9.821 -4.288 1.719 1.00 10.41 H new ATOM 0 HA ARG A 12 9.897 -5.186 -1.046 1.00 4.21 H new ATOM 0 HB2 ARG A 12 7.829 -6.664 -0.500 1.00 23.12 H new ATOM 0 HB3 ARG A 12 9.430 -7.318 -0.216 1.00 23.12 H new ATOM 0 HG2 ARG A 12 8.181 -5.883 2.082 1.00 54.14 H new ATOM 0 HG3 ARG A 12 7.422 -7.391 1.610 1.00 54.14 H new ATOM 0 HD2 ARG A 12 9.422 -8.648 1.969 1.00 54.14 H new ATOM 0 HD3 ARG A 12 10.423 -7.210 1.998 1.00 54.14 H new ATOM 0 HE ARG A 12 8.549 -6.968 4.120 1.00 3.15 H new ATOM 0 HH11 ARG A 12 11.256 -9.007 3.125 1.00 52.34 H new ATOM 0 HH12 ARG A 12 11.718 -9.401 4.784 1.00 52.34 H new ATOM 0 HH21 ARG A 12 9.151 -7.481 6.248 1.00 33.34 H new ATOM 0 HH22 ARG A 12 10.533 -8.542 6.543 1.00 33.34 H new ATOM 212 N ALA A 13 7.474 -4.198 -1.335 1.00 54.23 N ATOM 213 CA ALA A 13 6.381 -3.264 -1.571 1.00 30.10 C ATOM 214 C ALA A 13 5.312 -3.386 -0.491 1.00 24.42 C ATOM 215 O ALA A 13 4.979 -4.486 -0.055 1.00 24.33 O ATOM 216 CB ALA A 13 5.772 -3.499 -2.946 1.00 11.55 C ATOM 0 H ALA A 13 7.608 -4.886 -2.076 1.00 54.23 H new ATOM 0 HA ALA A 13 6.787 -2.253 -1.533 1.00 30.10 H new ATOM 0 HB1 ALA A 13 4.957 -2.794 -3.108 1.00 11.55 H new ATOM 0 HB2 ALA A 13 6.535 -3.354 -3.711 1.00 11.55 H new ATOM 0 HB3 ALA A 13 5.388 -4.517 -3.005 1.00 11.55 H new ATOM 222 N TYR A 14 4.778 -2.246 -0.063 1.00 32.51 N ATOM 223 CA TYR A 14 3.751 -2.226 0.970 1.00 64.44 C ATOM 224 C TYR A 14 2.482 -1.545 0.463 1.00 31.51 C ATOM 225 O TYR A 14 2.392 -0.316 0.434 1.00 44.42 O ATOM 226 CB TYR A 14 4.264 -1.504 2.217 1.00 33.52 C ATOM 227 CG TYR A 14 3.577 -1.936 3.494 1.00 71.12 C ATOM 228 CD1 TYR A 14 2.268 -1.557 3.762 1.00 42.33 C ATOM 229 CD2 TYR A 14 4.237 -2.724 4.429 1.00 51.20 C ATOM 230 CE1 TYR A 14 1.636 -1.949 4.928 1.00 20.43 C ATOM 231 CE2 TYR A 14 3.613 -3.120 5.596 1.00 12.53 C ATOM 232 CZ TYR A 14 2.313 -2.730 5.842 1.00 55.44 C ATOM 233 OH TYR A 14 1.688 -3.125 7.002 1.00 74.23 O ATOM 0 H TYR A 14 5.040 -1.326 -0.416 1.00 32.51 H new ATOM 0 HA TYR A 14 3.512 -3.258 1.228 1.00 64.44 H new ATOM 0 HB2 TYR A 14 5.335 -1.680 2.313 1.00 33.52 H new ATOM 0 HB3 TYR A 14 4.128 -0.430 2.087 1.00 33.52 H new ATOM 0 HD1 TYR A 14 1.735 -0.946 3.048 1.00 42.33 H new ATOM 0 HD2 TYR A 14 5.255 -3.032 4.240 1.00 51.20 H new ATOM 0 HE1 TYR A 14 0.618 -1.645 5.122 1.00 20.43 H new ATOM 0 HE2 TYR A 14 4.141 -3.732 6.312 1.00 12.53 H new ATOM 0 HH TYR A 14 2.303 -3.671 7.535 1.00 74.23 H new ATOM 243 N CYS A 15 1.504 -2.351 0.064 1.00 55.31 N ATOM 244 CA CYS A 15 0.241 -1.830 -0.443 1.00 3.13 C ATOM 245 C CYS A 15 -0.853 -1.933 0.615 1.00 61.10 C ATOM 246 O CYS A 15 -0.781 -2.765 1.518 1.00 22.03 O ATOM 247 CB CYS A 15 -0.179 -2.590 -1.703 1.00 73.43 C ATOM 248 SG CYS A 15 1.083 -2.606 -3.016 1.00 54.23 S ATOM 0 H CYS A 15 1.562 -3.369 0.082 1.00 55.31 H new ATOM 0 HA CYS A 15 0.384 -0.778 -0.692 1.00 3.13 H new ATOM 0 HB2 CYS A 15 -0.419 -3.618 -1.431 1.00 73.43 H new ATOM 0 HB3 CYS A 15 -1.092 -2.143 -2.097 1.00 73.43 H new ATOM 253 N TYR A 16 -1.867 -1.081 0.494 1.00 61.14 N ATOM 254 CA TYR A 16 -2.975 -1.075 1.442 1.00 2.52 C ATOM 255 C TYR A 16 -4.245 -0.537 0.791 1.00 40.45 C ATOM 256 O TYR A 16 -4.225 -0.087 -0.356 1.00 21.14 O ATOM 257 CB TYR A 16 -2.620 -0.232 2.668 1.00 62.54 C ATOM 258 CG TYR A 16 -2.144 1.160 2.327 1.00 23.35 C ATOM 259 CD1 TYR A 16 -3.049 2.186 2.080 1.00 2.43 C ATOM 260 CD2 TYR A 16 -0.787 1.452 2.251 1.00 74.12 C ATOM 261 CE1 TYR A 16 -2.617 3.461 1.769 1.00 72.40 C ATOM 262 CE2 TYR A 16 -0.348 2.724 1.941 1.00 34.04 C ATOM 263 CZ TYR A 16 -1.266 3.725 1.700 1.00 73.20 C ATOM 264 OH TYR A 16 -0.829 4.993 1.390 1.00 44.22 O ATOM 0 H TYR A 16 -1.944 -0.387 -0.250 1.00 61.14 H new ATOM 0 HA TYR A 16 -3.157 -2.103 1.757 1.00 2.52 H new ATOM 0 HB2 TYR A 16 -3.495 -0.160 3.315 1.00 62.54 H new ATOM 0 HB3 TYR A 16 -1.844 -0.743 3.238 1.00 62.54 H new ATOM 0 HD1 TYR A 16 -4.108 1.983 2.132 1.00 2.43 H new ATOM 0 HD2 TYR A 16 -0.064 0.671 2.437 1.00 74.12 H new ATOM 0 HE1 TYR A 16 -3.334 4.246 1.581 1.00 72.40 H new ATOM 0 HE2 TYR A 16 0.710 2.934 1.887 1.00 34.04 H new ATOM 0 HH TYR A 16 0.151 5.009 1.384 1.00 44.22 H new ATOM 274 N MET A 17 -5.348 -0.585 1.529 1.00 0.53 N ATOM 275 CA MET A 17 -6.628 -0.101 1.025 1.00 55.00 C ATOM 276 C MET A 17 -6.928 1.296 1.558 1.00 64.33 C ATOM 277 O MET A 17 -7.504 1.449 2.636 1.00 21.25 O ATOM 278 CB MET A 17 -7.753 -1.062 1.417 1.00 32.13 C ATOM 279 CG MET A 17 -8.002 -2.156 0.391 1.00 50.32 C ATOM 280 SD MET A 17 -9.456 -3.150 0.776 1.00 4.10 S ATOM 281 CE MET A 17 -10.743 -2.184 -0.007 1.00 64.13 C ATOM 0 H MET A 17 -5.382 -0.954 2.479 1.00 0.53 H new ATOM 0 HA MET A 17 -6.566 -0.051 -0.062 1.00 55.00 H new ATOM 0 HB2 MET A 17 -7.510 -1.522 2.375 1.00 32.13 H new ATOM 0 HB3 MET A 17 -8.672 -0.494 1.560 1.00 32.13 H new ATOM 0 HG2 MET A 17 -8.125 -1.704 -0.593 1.00 50.32 H new ATOM 0 HG3 MET A 17 -7.127 -2.804 0.337 1.00 50.32 H new ATOM 0 HE1 MET A 17 -11.706 -2.671 0.144 1.00 64.13 H new ATOM 0 HE2 MET A 17 -10.768 -1.187 0.433 1.00 64.13 H new ATOM 0 HE3 MET A 17 -10.540 -2.105 -1.075 1.00 64.13 H new ATOM 291 N ASP A 18 -6.536 2.311 0.796 1.00 62.22 N ATOM 292 CA ASP A 18 -6.765 3.696 1.192 1.00 30.01 C ATOM 293 C ASP A 18 -8.226 4.086 0.987 1.00 71.23 C ATOM 294 O ASP A 18 -8.528 5.060 0.295 1.00 1.24 O ATOM 295 CB ASP A 18 -5.858 4.634 0.393 1.00 42.11 C ATOM 296 CG ASP A 18 -5.711 5.994 1.048 1.00 31.14 C ATOM 297 OD1 ASP A 18 -4.782 6.161 1.867 1.00 74.51 O ATOM 298 OD2 ASP A 18 -6.524 6.890 0.741 1.00 64.51 O ATOM 0 H ASP A 18 -6.059 2.201 -0.099 1.00 62.22 H new ATOM 0 HA ASP A 18 -6.528 3.788 2.252 1.00 30.01 H new ATOM 0 HB2 ASP A 18 -4.874 4.178 0.284 1.00 42.11 H new ATOM 0 HB3 ASP A 18 -6.264 4.759 -0.611 1.00 42.11 H new TER 303 ASP A 18