USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 124 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 8 GLU OE2 :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -154:sc= -25.4! (180deg=-28.5!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot -59:sc= 0.708 USER MOD Single : A 12 THR OG1 : rot -52:sc= 0.91 USER MOD Single : A 15 ASN : amide:sc= -0.357 X(o=-0.36,f=-0.35) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.328 0.008 0.026 1.00 44.55 N ATOM 2 CA GLY A 1 2.065 0.017 -1.225 1.00 1.12 C ATOM 3 C GLY A 1 3.463 0.581 -1.070 1.00 4.31 C ATOM 4 O GLY A 1 3.747 1.689 -1.524 1.00 65.44 O ATOM 0 H2 GLY A 1 0.607 -0.741 -0.001 1.00 44.55 H new ATOM 0 H3 GLY A 1 1.983 -0.171 0.814 1.00 44.55 H new ATOM 0 HA2 GLY A 1 2.128 -0.999 -1.614 1.00 1.12 H new ATOM 0 HA3 GLY A 1 1.518 0.606 -1.961 1.00 1.12 H new ATOM 8 N GLY A 2 4.340 -0.182 -0.424 1.00 70.12 N ATOM 9 CA GLY A 2 5.705 0.266 -0.220 1.00 62.23 C ATOM 10 C GLY A 2 6.423 -0.532 0.850 1.00 3.32 C ATOM 11 O GLY A 2 6.817 -1.676 0.624 1.00 71.22 O ATOM 0 H GLY A 2 4.129 -1.102 -0.038 1.00 70.12 H new ATOM 0 HA2 GLY A 2 6.254 0.187 -1.158 1.00 62.23 H new ATOM 0 HA3 GLY A 2 5.701 1.320 0.059 1.00 62.23 H new ATOM 15 N LYS A 3 6.597 0.073 2.020 1.00 14.43 N ATOM 16 CA LYS A 3 7.273 -0.587 3.131 1.00 53.52 C ATOM 17 C LYS A 3 7.189 0.258 4.398 1.00 5.40 C ATOM 18 O LYS A 3 7.569 1.429 4.401 1.00 31.34 O ATOM 19 CB LYS A 3 8.738 -0.852 2.778 1.00 71.05 C ATOM 20 CG LYS A 3 9.231 -2.220 3.215 1.00 32.43 C ATOM 21 CD LYS A 3 10.107 -2.863 2.154 1.00 62.35 C ATOM 22 CE LYS A 3 11.435 -2.136 2.012 1.00 44.23 C ATOM 23 NZ LYS A 3 12.592 -3.067 2.119 1.00 23.25 N ATOM 0 H LYS A 3 6.279 1.020 2.224 1.00 14.43 H new ATOM 0 HA LYS A 3 6.772 -1.538 3.316 1.00 53.52 H new ATOM 0 HB2 LYS A 3 8.866 -0.756 1.700 1.00 71.05 H new ATOM 0 HB3 LYS A 3 9.359 -0.086 3.242 1.00 71.05 H new ATOM 0 HG2 LYS A 3 9.794 -2.125 4.144 1.00 32.43 H new ATOM 0 HG3 LYS A 3 8.378 -2.865 3.424 1.00 32.43 H new ATOM 0 HD2 LYS A 3 10.288 -3.906 2.413 1.00 62.35 H new ATOM 0 HD3 LYS A 3 9.584 -2.858 1.197 1.00 62.35 H new ATOM 0 HE2 LYS A 3 11.468 -1.625 1.050 1.00 44.23 H new ATOM 0 HE3 LYS A 3 11.513 -1.369 2.783 1.00 44.23 H new ATOM 0 HZ1 LYS A 3 13.478 -2.532 2.017 1.00 23.25 H new ATOM 0 HZ2 LYS A 3 12.575 -3.536 3.047 1.00 23.25 H new ATOM 0 HZ3 LYS A 3 12.532 -3.784 1.368 1.00 23.25 H new ATOM 37 N GLY A 4 6.691 -0.344 5.474 1.00 44.40 N ATOM 38 CA GLY A 4 6.569 0.368 6.733 1.00 41.55 C ATOM 39 C GLY A 4 5.784 -0.413 7.767 1.00 31.20 C ATOM 40 O GLY A 4 5.490 -1.596 7.591 1.00 54.31 O ATOM 0 H GLY A 4 6.370 -1.312 5.496 1.00 44.40 H new ATOM 0 HA2 GLY A 4 7.564 0.583 7.123 1.00 41.55 H new ATOM 0 HA3 GLY A 4 6.081 1.327 6.559 1.00 41.55 H new ATOM 44 N PRO A 5 5.433 0.253 8.877 1.00 2.00 N ATOM 45 CA PRO A 5 4.674 -0.368 9.966 1.00 12.04 C ATOM 46 C PRO A 5 3.231 -0.666 9.571 1.00 4.33 C ATOM 47 O PRO A 5 2.701 -1.732 9.882 1.00 34.42 O ATOM 48 CB PRO A 5 4.718 0.686 11.075 1.00 12.23 C ATOM 49 CG PRO A 5 4.911 1.979 10.361 1.00 3.33 C ATOM 50 CD PRO A 5 5.750 1.664 9.154 1.00 43.11 C ATOM 0 HA PRO A 5 5.093 -1.331 10.257 1.00 12.04 H new ATOM 0 HB2 PRO A 5 3.796 0.688 11.656 1.00 12.23 H new ATOM 0 HB3 PRO A 5 5.533 0.493 11.772 1.00 12.23 H new ATOM 0 HG2 PRO A 5 3.953 2.410 10.069 1.00 3.33 H new ATOM 0 HG3 PRO A 5 5.407 2.708 11.002 1.00 3.33 H new ATOM 0 HD2 PRO A 5 5.497 2.306 8.310 1.00 43.11 H new ATOM 0 HD3 PRO A 5 6.812 1.805 9.355 1.00 43.11 H new ATOM 58 N ILE A 6 2.603 0.283 8.885 1.00 62.32 N ATOM 59 CA ILE A 6 1.223 0.120 8.446 1.00 14.33 C ATOM 60 C ILE A 6 1.148 -0.682 7.152 1.00 72.03 C ATOM 61 O ILE A 6 1.901 -0.433 6.210 1.00 54.11 O ATOM 62 CB ILE A 6 0.536 1.482 8.234 1.00 54.15 C ATOM 63 CG1 ILE A 6 0.843 2.421 9.402 1.00 43.24 C ATOM 64 CG2 ILE A 6 -0.966 1.299 8.076 1.00 75.32 C ATOM 65 CD1 ILE A 6 0.196 3.782 9.270 1.00 73.12 C ATOM 0 H ILE A 6 3.028 1.172 8.621 1.00 62.32 H new ATOM 0 HA ILE A 6 0.702 -0.422 9.236 1.00 14.33 H new ATOM 0 HB ILE A 6 0.926 1.930 7.320 1.00 54.15 H new ATOM 0 HG12 ILE A 6 0.507 1.956 10.329 1.00 43.24 H new ATOM 0 HG13 ILE A 6 1.923 2.547 9.482 1.00 43.24 H new ATOM 0 HG21 ILE A 6 -1.437 2.271 7.927 1.00 75.32 H new ATOM 0 HG22 ILE A 6 -1.166 0.663 7.214 1.00 75.32 H new ATOM 0 HG23 ILE A 6 -1.372 0.833 8.974 1.00 75.32 H new ATOM 0 HD11 ILE A 6 0.457 4.394 10.133 1.00 73.12 H new ATOM 0 HD12 ILE A 6 0.551 4.267 8.361 1.00 73.12 H new ATOM 0 HD13 ILE A 6 -0.887 3.667 9.221 1.00 73.12 H new ATOM 77 N PHE A 7 0.233 -1.645 7.111 1.00 24.41 N ATOM 78 CA PHE A 7 0.059 -2.485 5.931 1.00 12.44 C ATOM 79 C PHE A 7 -0.896 -1.832 4.936 1.00 1.20 C ATOM 80 O PHE A 7 -1.223 -2.413 3.902 1.00 42.01 O ATOM 81 CB PHE A 7 -0.470 -3.863 6.334 1.00 41.05 C ATOM 82 CG PHE A 7 -1.570 -4.366 5.443 1.00 22.31 C ATOM 83 CD1 PHE A 7 -2.891 -4.032 5.695 1.00 63.20 C ATOM 84 CD2 PHE A 7 -1.283 -5.174 4.354 1.00 21.05 C ATOM 85 CE1 PHE A 7 -3.905 -4.493 4.877 1.00 33.34 C ATOM 86 CE2 PHE A 7 -2.293 -5.638 3.533 1.00 11.22 C ATOM 87 CZ PHE A 7 -3.606 -5.298 3.796 1.00 60.14 C ATOM 0 H PHE A 7 -0.399 -1.863 7.881 1.00 24.41 H new ATOM 0 HA PHE A 7 1.031 -2.603 5.452 1.00 12.44 H new ATOM 0 HB2 PHE A 7 0.353 -4.578 6.321 1.00 41.05 H new ATOM 0 HB3 PHE A 7 -0.836 -3.817 7.360 1.00 41.05 H new ATOM 0 HD1 PHE A 7 -3.131 -3.404 6.540 1.00 63.20 H new ATOM 0 HD2 PHE A 7 -0.258 -5.444 4.145 1.00 21.05 H new ATOM 0 HE1 PHE A 7 -4.930 -4.224 5.083 1.00 33.34 H new ATOM 0 HE2 PHE A 7 -2.056 -6.266 2.687 1.00 11.22 H new ATOM 0 HZ PHE A 7 -4.397 -5.661 3.157 1.00 60.14 H new ATOM 97 N GLU A 8 -1.339 -0.620 5.258 1.00 72.45 N ATOM 98 CA GLU A 8 -2.257 0.111 4.392 1.00 35.34 C ATOM 99 C GLU A 8 -3.652 -0.507 4.433 1.00 32.25 C ATOM 100 O GLU A 8 -3.816 -1.713 4.247 1.00 63.53 O ATOM 101 CB GLU A 8 -1.736 0.125 2.954 1.00 71.31 C ATOM 102 CG GLU A 8 -0.258 0.460 2.845 1.00 31.05 C ATOM 103 CD GLU A 8 0.257 0.371 1.422 1.00 4.02 C ATOM 104 OE1 GLU A 8 0.718 1.404 0.893 1.00 3.32 O ATOM 105 OE2 GLU A 8 0.200 -0.731 0.837 1.00 11.35 O ATOM 0 H GLU A 8 -1.078 -0.125 6.110 1.00 72.45 H new ATOM 0 HA GLU A 8 -2.321 1.136 4.757 1.00 35.34 H new ATOM 0 HB2 GLU A 8 -1.913 -0.851 2.503 1.00 71.31 H new ATOM 0 HB3 GLU A 8 -2.308 0.851 2.376 1.00 71.31 H new ATOM 0 HG2 GLU A 8 -0.088 1.467 3.226 1.00 31.05 H new ATOM 0 HG3 GLU A 8 0.312 -0.221 3.477 1.00 31.05 H new ATOM 112 N THR A 9 -4.656 0.328 4.680 1.00 14.41 N ATOM 113 CA THR A 9 -6.037 -0.134 4.748 1.00 63.31 C ATOM 114 C THR A 9 -6.842 0.361 3.552 1.00 1.00 C ATOM 115 O THR A 9 -7.741 1.189 3.698 1.00 40.24 O ATOM 116 CB THR A 9 -6.723 0.335 6.044 1.00 34.45 C ATOM 117 OG1 THR A 9 -8.123 0.035 5.994 1.00 64.41 O ATOM 118 CG2 THR A 9 -6.527 1.829 6.251 1.00 71.01 C ATOM 0 H THR A 9 -4.539 1.329 4.836 1.00 14.41 H new ATOM 0 HA THR A 9 -6.007 -1.224 4.736 1.00 63.31 H new ATOM 0 HB THR A 9 -6.268 -0.194 6.881 1.00 34.45 H new ATOM 0 HG1 THR A 9 -8.526 0.483 5.221 1.00 64.41 H new ATOM 0 HG21 THR A 9 -7.021 2.136 7.173 1.00 71.01 H new ATOM 0 HG22 THR A 9 -5.462 2.050 6.319 1.00 71.01 H new ATOM 0 HG23 THR A 9 -6.958 2.372 5.410 1.00 71.01 H new ATOM 126 N TRP A 10 -6.514 -0.151 2.371 1.00 33.24 N ATOM 127 CA TRP A 10 -7.209 0.239 1.150 1.00 42.53 C ATOM 128 C TRP A 10 -6.733 -0.592 -0.036 1.00 51.04 C ATOM 129 O TRP A 10 -7.511 -0.909 -0.937 1.00 3.51 O ATOM 130 CB TRP A 10 -6.989 1.726 0.867 1.00 41.50 C ATOM 131 CG TRP A 10 -5.569 2.062 0.524 1.00 10.32 C ATOM 132 CD1 TRP A 10 -4.982 1.982 -0.706 1.00 60.13 C ATOM 133 CD2 TRP A 10 -4.558 2.530 1.424 1.00 61.34 C ATOM 134 NE1 TRP A 10 -3.667 2.371 -0.626 1.00 4.11 N ATOM 135 CE2 TRP A 10 -3.382 2.713 0.670 1.00 71.13 C ATOM 136 CE3 TRP A 10 -4.532 2.813 2.792 1.00 44.33 C ATOM 137 CZ2 TRP A 10 -2.195 3.165 1.240 1.00 13.12 C ATOM 138 CZ3 TRP A 10 -3.353 3.262 3.356 1.00 21.24 C ATOM 139 CH2 TRP A 10 -2.198 3.435 2.582 1.00 72.12 C ATOM 0 H TRP A 10 -5.772 -0.837 2.233 1.00 33.24 H new ATOM 0 HA TRP A 10 -8.274 0.057 1.293 1.00 42.53 H new ATOM 0 HB2 TRP A 10 -7.636 2.032 0.045 1.00 41.50 H new ATOM 0 HB3 TRP A 10 -7.290 2.303 1.741 1.00 41.50 H new ATOM 0 HD1 TRP A 10 -5.479 1.660 -1.609 1.00 60.13 H new ATOM 0 HE1 TRP A 10 -3.009 2.401 -1.405 1.00 4.11 H new ATOM 0 HE3 TRP A 10 -5.417 2.683 3.397 1.00 44.33 H new ATOM 0 HZ2 TRP A 10 -1.304 3.298 0.645 1.00 13.12 H new ATOM 0 HZ3 TRP A 10 -3.321 3.484 4.413 1.00 21.24 H new ATOM 0 HH2 TRP A 10 -1.293 3.788 3.053 1.00 72.12 H new ATOM 150 N VAL A 11 -5.451 -0.943 -0.031 1.00 71.53 N ATOM 151 CA VAL A 11 -4.872 -1.740 -1.107 1.00 14.22 C ATOM 152 C VAL A 11 -5.298 -3.200 -1.000 1.00 1.22 C ATOM 153 O VAL A 11 -5.463 -3.886 -2.009 1.00 31.21 O ATOM 154 CB VAL A 11 -3.334 -1.663 -1.097 1.00 52.20 C ATOM 155 CG1 VAL A 11 -2.863 -0.325 -1.648 1.00 22.44 C ATOM 156 CG2 VAL A 11 -2.799 -1.888 0.309 1.00 62.52 C ATOM 0 H VAL A 11 -4.793 -0.688 0.706 1.00 71.53 H new ATOM 0 HA VAL A 11 -5.243 -1.324 -2.044 1.00 14.22 H new ATOM 0 HB VAL A 11 -2.943 -2.452 -1.740 1.00 52.20 H new ATOM 0 HG11 VAL A 11 -1.774 -0.289 -1.633 1.00 22.44 H new ATOM 0 HG12 VAL A 11 -3.216 -0.209 -2.673 1.00 22.44 H new ATOM 0 HG13 VAL A 11 -3.261 0.482 -1.033 1.00 22.44 H new ATOM 0 HG21 VAL A 11 -1.711 -1.830 0.298 1.00 62.52 H new ATOM 0 HG22 VAL A 11 -3.196 -1.123 0.976 1.00 62.52 H new ATOM 0 HG23 VAL A 11 -3.106 -2.872 0.662 1.00 62.52 H new ATOM 166 N THR A 12 -5.475 -3.670 0.231 1.00 20.30 N ATOM 167 CA THR A 12 -5.881 -5.049 0.471 1.00 22.31 C ATOM 168 C THR A 12 -5.207 -6.000 -0.511 1.00 44.15 C ATOM 169 O THR A 12 -5.835 -6.926 -1.023 1.00 21.13 O ATOM 170 CB THR A 12 -7.408 -5.213 0.360 1.00 54.21 C ATOM 171 OG1 THR A 12 -7.780 -6.563 0.660 1.00 2.34 O ATOM 172 CG2 THR A 12 -7.892 -4.847 -1.035 1.00 64.24 C ATOM 0 H THR A 12 -5.343 -3.116 1.077 1.00 20.30 H new ATOM 0 HA THR A 12 -5.569 -5.297 1.485 1.00 22.31 H new ATOM 0 HB THR A 12 -7.876 -4.540 1.078 1.00 54.21 H new ATOM 0 HG1 THR A 12 -7.252 -7.178 0.109 1.00 2.34 H new ATOM 0 HG21 THR A 12 -8.974 -4.971 -1.089 1.00 64.24 H new ATOM 0 HG22 THR A 12 -7.634 -3.810 -1.249 1.00 64.24 H new ATOM 0 HG23 THR A 12 -7.415 -5.498 -1.768 1.00 64.24 H new ATOM 180 N GLU A 13 -3.924 -5.764 -0.770 1.00 71.34 N ATOM 181 CA GLU A 13 -3.166 -6.601 -1.693 1.00 25.13 C ATOM 182 C GLU A 13 -1.976 -7.247 -0.988 1.00 43.25 C ATOM 183 O GLU A 13 -1.619 -8.390 -1.271 1.00 3.32 O ATOM 184 CB GLU A 13 -2.679 -5.774 -2.885 1.00 12.14 C ATOM 185 CG GLU A 13 -2.127 -6.614 -4.024 1.00 25.04 C ATOM 186 CD GLU A 13 -3.218 -7.221 -4.883 1.00 61.44 C ATOM 187 OE1 GLU A 13 -3.722 -6.519 -5.785 1.00 20.12 O ATOM 188 OE2 GLU A 13 -3.568 -8.398 -4.655 1.00 51.01 O ATOM 0 H GLU A 13 -3.389 -5.002 -0.354 1.00 71.34 H new ATOM 0 HA GLU A 13 -3.826 -7.390 -2.054 1.00 25.13 H new ATOM 0 HB2 GLU A 13 -3.505 -5.169 -3.258 1.00 12.14 H new ATOM 0 HB3 GLU A 13 -1.906 -5.084 -2.546 1.00 12.14 H new ATOM 0 HG2 GLU A 13 -1.481 -5.995 -4.647 1.00 25.04 H new ATOM 0 HG3 GLU A 13 -1.506 -7.411 -3.615 1.00 25.04 H new ATOM 195 N GLY A 14 -1.365 -6.505 -0.070 1.00 10.54 N ATOM 196 CA GLY A 14 -0.222 -7.020 0.660 1.00 23.15 C ATOM 197 C GLY A 14 0.984 -6.106 0.570 1.00 63.24 C ATOM 198 O GLY A 14 1.995 -6.460 -0.036 1.00 51.22 O ATOM 0 H GLY A 14 -1.641 -5.556 0.181 1.00 10.54 H new ATOM 0 HA2 GLY A 14 -0.494 -7.155 1.707 1.00 23.15 H new ATOM 0 HA3 GLY A 14 0.041 -8.003 0.270 1.00 23.15 H new ATOM 202 N ASN A 15 0.878 -4.926 1.172 1.00 35.42 N ATOM 203 CA ASN A 15 1.968 -3.958 1.155 1.00 54.34 C ATOM 204 C ASN A 15 1.932 -3.076 2.399 1.00 24.44 C ATOM 205 O ASN A 15 1.114 -3.283 3.296 1.00 24.12 O ATOM 206 CB ASN A 15 1.885 -3.089 -0.102 1.00 10.51 C ATOM 207 CG ASN A 15 2.345 -3.825 -1.345 1.00 40.44 C ATOM 208 OD1 ASN A 15 3.542 -3.912 -1.622 1.00 14.15 O ATOM 209 ND2 ASN A 15 1.394 -4.358 -2.103 1.00 33.32 N ATOM 0 H ASN A 15 0.048 -4.617 1.678 1.00 35.42 H new ATOM 0 HA ASN A 15 2.909 -4.508 1.148 1.00 54.34 H new ATOM 0 HB2 ASN A 15 0.857 -2.753 -0.241 1.00 10.51 H new ATOM 0 HB3 ASN A 15 2.496 -2.197 0.036 1.00 10.51 H new ATOM 0 HD21 ASN A 15 1.643 -4.864 -2.953 1.00 33.32 H new ATOM 0 HD22 ASN A 15 0.414 -4.262 -1.835 1.00 33.32 H new ATOM 216 N TYR A 16 2.824 -2.093 2.447 1.00 64.32 N ATOM 217 CA TYR A 16 2.897 -1.181 3.582 1.00 70.20 C ATOM 218 C TYR A 16 3.152 0.249 3.116 1.00 11.12 C ATOM 219 O TYR A 16 3.200 0.524 1.917 1.00 10.41 O ATOM 220 CB TYR A 16 4.001 -1.620 4.546 1.00 52.13 C ATOM 221 CG TYR A 16 3.731 -2.951 5.210 1.00 31.00 C ATOM 222 CD1 TYR A 16 3.308 -3.017 6.532 1.00 12.40 C ATOM 223 CD2 TYR A 16 3.900 -4.143 4.517 1.00 53.05 C ATOM 224 CE1 TYR A 16 3.061 -4.230 7.144 1.00 74.55 C ATOM 225 CE2 TYR A 16 3.653 -5.361 5.119 1.00 24.24 C ATOM 226 CZ TYR A 16 3.234 -5.400 6.433 1.00 43.20 C ATOM 227 OH TYR A 16 2.989 -6.611 7.038 1.00 63.44 O ATOM 0 H TYR A 16 3.507 -1.907 1.713 1.00 64.32 H new ATOM 0 HA TYR A 16 1.939 -1.209 4.101 1.00 70.20 H new ATOM 0 HB2 TYR A 16 4.944 -1.679 4.002 1.00 52.13 H new ATOM 0 HB3 TYR A 16 4.124 -0.858 5.316 1.00 52.13 H new ATOM 0 HD1 TYR A 16 3.170 -2.103 7.091 1.00 12.40 H new ATOM 0 HD2 TYR A 16 4.230 -4.117 3.489 1.00 53.05 H new ATOM 0 HE1 TYR A 16 2.734 -4.263 8.173 1.00 74.55 H new ATOM 0 HE2 TYR A 16 3.787 -6.278 4.564 1.00 24.24 H new ATOM 0 HH TYR A 16 3.158 -7.335 6.400 1.00 63.44 H new ATOM 237 N TYR A 17 3.315 1.156 4.073 1.00 21.54 N ATOM 238 CA TYR A 17 3.563 2.558 3.763 1.00 4.42 C ATOM 239 C TYR A 17 3.906 3.343 5.026 1.00 42.11 C ATOM 240 O TYR A 17 4.730 4.257 4.998 1.00 34.24 O ATOM 241 CB TYR A 17 2.341 3.176 3.082 1.00 61.13 C ATOM 242 CG TYR A 17 1.508 4.041 4.000 1.00 30.34 C ATOM 243 CD1 TYR A 17 1.651 5.423 4.004 1.00 75.12 C ATOM 244 CD2 TYR A 17 0.579 3.476 4.866 1.00 61.14 C ATOM 245 CE1 TYR A 17 0.892 6.217 4.842 1.00 40.10 C ATOM 246 CE2 TYR A 17 -0.185 4.262 5.706 1.00 3.40 C ATOM 247 CZ TYR A 17 -0.024 5.632 5.691 1.00 55.32 C ATOM 248 OH TYR A 17 -0.782 6.419 6.527 1.00 14.15 O ATOM 0 H TYR A 17 3.280 0.945 5.070 1.00 21.54 H new ATOM 0 HA TYR A 17 4.414 2.608 3.083 1.00 4.42 H new ATOM 0 HB2 TYR A 17 2.673 3.775 2.234 1.00 61.13 H new ATOM 0 HB3 TYR A 17 1.716 2.377 2.683 1.00 61.13 H new ATOM 0 HD1 TYR A 17 2.368 5.884 3.341 1.00 75.12 H new ATOM 0 HD2 TYR A 17 0.452 2.404 4.882 1.00 61.14 H new ATOM 0 HE1 TYR A 17 1.015 7.290 4.832 1.00 40.10 H new ATOM 0 HE2 TYR A 17 -0.904 3.807 6.371 1.00 3.40 H new ATOM 0 HH TYR A 17 -1.379 5.852 7.059 1.00 14.15 H new ATOM 258 N GLY A 18 3.267 2.978 6.133 1.00 5.15 N ATOM 259 CA GLY A 18 3.517 3.657 7.392 1.00 65.52 C ATOM 260 C GLY A 18 2.587 4.833 7.611 1.00 34.53 C ATOM 261 O GLY A 18 2.981 5.845 8.190 1.00 33.10 O ATOM 0 H GLY A 18 2.581 2.225 6.181 1.00 5.15 H new ATOM 0 HA2 GLY A 18 3.401 2.949 8.212 1.00 65.52 H new ATOM 0 HA3 GLY A 18 4.550 4.005 7.415 1.00 65.52 H new TER 265 GLY A 18