USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 142 hydrogens (20 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 4 DBU H2 : A 4 DBU N : A 3 GLY C :(H bumps) USER MOD NoAdj-H: A 4 DBU H : A 4 DBU N : A 3 GLY C :(H bumps) USER MOD NoAdj-H: A 7 DAL HB3 : A 7 DAL CB : A 12 CYS SG :(H bumps) USER MOD NoAdj-H: A 7 DAL HB2 : A 7 DAL CB : A 12 CYS SG :(H bumps) USER MOD NoAdj-H: A 7 DAL H2 : A 7 DAL N : A 6 PRO C :(H bumps) USER MOD NoAdj-H: A 7 DAL H : A 7 DAL N : A 6 PRO C :(H bumps) USER MOD NoAdj-H: A 10 DBB HB2 : A 10 DBB CB : A 19 CYS SG :(H bumps) USER MOD NoAdj-H: A 10 DBB H1 : A 10 DBB N : A 9 MET C :(H bumps) USER MOD NoAdj-H: A 10 DBB H : A 10 DBB N : A 9 MET C :(H bumps) USER MOD NoAdj-H: A 16 DBU H2 : A 16 DBU N : A 15 LEU C :(H bumps) USER MOD NoAdj-H: A 16 DBU H : A 16 DBU N : A 15 LEU C :(H bumps) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl 140:sc= -0.147 (180deg=-0.872) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.073 0.835 -7.718 1.00 0.00 N ATOM 2 CA ALA A 1 9.708 2.257 -7.964 1.00 0.00 C ATOM 3 C ALA A 1 10.952 3.030 -8.389 1.00 0.00 C ATOM 4 O ALA A 1 10.940 3.740 -9.394 1.00 0.00 O ATOM 5 CB ALA A 1 9.126 2.861 -6.682 1.00 0.00 C ATOM 0 H1 ALA A 1 9.227 0.305 -7.428 1.00 0.00 H new ATOM 0 H2 ALA A 1 10.460 0.420 -8.590 1.00 0.00 H new ATOM 0 H3 ALA A 1 10.788 0.785 -6.964 1.00 0.00 H new ATOM 0 HA ALA A 1 8.962 2.316 -8.756 1.00 0.00 H new ATOM 0 HB1 ALA A 1 8.858 3.902 -6.860 1.00 0.00 H new ATOM 0 HB2 ALA A 1 8.237 2.303 -6.388 1.00 0.00 H new ATOM 0 HB3 ALA A 1 9.868 2.808 -5.885 1.00 0.00 H new ATOM 13 N GLY A 2 12.025 2.888 -7.617 1.00 0.00 N ATOM 14 CA GLY A 2 13.271 3.580 -7.922 1.00 0.00 C ATOM 15 C GLY A 2 13.219 5.029 -7.452 1.00 0.00 C ATOM 16 O GLY A 2 14.047 5.849 -7.846 1.00 0.00 O ATOM 0 H GLY A 2 12.057 2.304 -6.781 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.104 3.067 -7.440 1.00 0.00 H new ATOM 0 HA3 GLY A 2 13.455 3.548 -8.996 1.00 0.00 H new ATOM 20 N GLY A 3 12.243 5.338 -6.606 1.00 0.00 N ATOM 21 CA GLY A 3 12.097 6.694 -6.087 1.00 0.00 C ATOM 22 C GLY A 3 13.303 7.083 -5.237 1.00 0.00 C ATOM 23 O GLY A 3 13.738 8.235 -5.248 1.00 0.00 O ATOM 0 H GLY A 3 11.546 4.675 -6.267 1.00 0.00 H new ATOM 0 HA2 GLY A 3 11.989 7.395 -6.915 1.00 0.00 H new ATOM 0 HA3 GLY A 3 11.188 6.763 -5.490 1.00 0.00 H new HETATM 27 N DBU A 4 13.835 6.115 -4.499 1.00 0.00 N HETATM 28 CA DBU A 4 14.953 6.369 -3.673 1.00 0.00 C HETATM 29 CB DBU A 4 16.312 6.111 -3.891 1.00 0.00 C HETATM 30 CG DBU A 4 16.927 5.474 -5.115 1.00 0.00 C HETATM 31 C DBU A 4 14.521 7.017 -2.381 1.00 0.00 C HETATM 32 O DBU A 4 14.563 8.237 -2.261 1.00 0.00 O HETATM 0 HG3 DBU A 4 16.516 4.474 -5.250 1.00 0.00 H new HETATM 0 HG2 DBU A 4 16.702 6.080 -5.993 1.00 0.00 H new HETATM 0 HG1 DBU A 4 18.007 5.408 -4.987 1.00 0.00 H new HETATM 0 HB DBU A 4 16.998 6.400 -3.094 1.00 0.00 H new ATOM 38 N ILE A 5 14.106 6.197 -1.416 1.00 0.00 N ATOM 39 CA ILE A 5 13.662 6.695 -0.115 1.00 0.00 C ATOM 40 C ILE A 5 12.676 5.728 0.532 1.00 0.00 C ATOM 41 O ILE A 5 12.715 5.508 1.743 1.00 0.00 O ATOM 42 CB ILE A 5 13.005 8.071 -0.255 1.00 0.00 C ATOM 43 CG1 ILE A 5 14.076 9.159 -0.076 1.00 0.00 C ATOM 44 CG2 ILE A 5 11.906 8.237 0.804 1.00 0.00 C ATOM 45 CD1 ILE A 5 14.115 9.668 1.370 1.00 0.00 C ATOM 0 H ILE A 5 14.068 5.182 -1.511 1.00 0.00 H new ATOM 0 HA ILE A 5 14.543 6.782 0.521 1.00 0.00 H new ATOM 0 HB ILE A 5 12.554 8.162 -1.243 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.053 8.760 -0.350 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.870 9.990 -0.751 1.00 0.00 H new ATOM 0 HG21 ILE A 5 11.444 9.218 0.698 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.150 7.463 0.669 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.343 8.148 1.799 1.00 0.00 H new ATOM 0 HD11 ILE A 5 14.882 10.436 1.465 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.145 10.089 1.634 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.346 8.840 2.041 1.00 0.00 H new ATOM 57 N PRO A 6 11.787 5.169 -0.243 1.00 0.00 N ATOM 58 CA PRO A 6 10.757 4.233 0.270 1.00 0.00 C ATOM 59 C PRO A 6 11.359 2.951 0.813 1.00 0.00 C ATOM 60 O PRO A 6 10.634 2.091 1.309 1.00 0.00 O ATOM 61 CB PRO A 6 9.835 3.961 -0.923 1.00 0.00 C ATOM 62 CG PRO A 6 10.226 4.944 -1.982 1.00 0.00 C ATOM 63 CD PRO A 6 11.662 5.360 -1.691 1.00 0.00 C ATOM 0 HA PRO A 6 10.218 4.664 1.114 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.951 2.937 -1.279 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.789 4.085 -0.643 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.147 4.496 -2.973 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.563 5.809 -1.969 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.377 4.747 -2.240 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.846 6.396 -1.977 1.00 0.00 H new HETATM 71 N DAL A 7 12.681 2.836 0.720 1.00 0.00 N HETATM 72 CA DAL A 7 13.376 1.654 1.225 1.00 0.00 C HETATM 73 CB DAL A 7 13.724 1.848 2.705 1.00 0.00 C HETATM 74 C DAL A 7 14.679 1.391 0.470 1.00 0.00 C HETATM 75 O DAL A 7 15.245 0.303 0.565 1.00 0.00 O HETATM 0 HB1 DAL A 7 14.242 0.964 3.076 1.00 0.00 H new HETATM 0 HA DAL A 7 12.705 0.806 1.085 1.00 0.00 H new ATOM 80 N LEU A 8 15.180 2.401 -0.231 1.00 0.00 N ATOM 81 CA LEU A 8 16.443 2.262 -0.932 1.00 0.00 C ATOM 82 C LEU A 8 17.530 2.770 -0.001 1.00 0.00 C ATOM 83 O LEU A 8 18.691 2.362 -0.070 1.00 0.00 O ATOM 84 CB LEU A 8 16.440 3.089 -2.227 1.00 0.00 C ATOM 85 CG LEU A 8 15.105 2.933 -2.971 1.00 0.00 C ATOM 86 CD1 LEU A 8 15.313 3.237 -4.457 1.00 0.00 C ATOM 87 CD2 LEU A 8 14.583 1.502 -2.819 1.00 0.00 C ATOM 0 H LEU A 8 14.735 3.314 -0.327 1.00 0.00 H new ATOM 0 HA LEU A 8 16.611 1.220 -1.204 1.00 0.00 H new ATOM 0 HB2 LEU A 8 16.610 4.140 -1.993 1.00 0.00 H new ATOM 0 HB3 LEU A 8 17.260 2.769 -2.870 1.00 0.00 H new ATOM 0 HG LEU A 8 14.379 3.627 -2.548 1.00 0.00 H new ATOM 0 HD11 LEU A 8 14.367 3.127 -4.987 1.00 0.00 H new ATOM 0 HD12 LEU A 8 15.677 4.258 -4.572 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.044 2.543 -4.872 1.00 0.00 H new ATOM 0 HD21 LEU A 8 13.636 1.402 -3.350 1.00 0.00 H new ATOM 0 HD22 LEU A 8 15.309 0.804 -3.236 1.00 0.00 H new ATOM 0 HD23 LEU A 8 14.432 1.280 -1.763 1.00 0.00 H new ATOM 99 N MET A 9 17.109 3.666 0.886 1.00 0.00 N ATOM 100 CA MET A 9 17.993 4.260 1.872 1.00 0.00 C ATOM 101 C MET A 9 18.413 3.218 2.901 1.00 0.00 C ATOM 102 O MET A 9 19.560 3.201 3.351 1.00 0.00 O ATOM 103 CB MET A 9 17.257 5.406 2.569 1.00 0.00 C ATOM 104 CG MET A 9 16.677 6.344 1.513 1.00 0.00 C ATOM 105 SD MET A 9 16.017 7.820 2.321 1.00 0.00 S ATOM 106 CE MET A 9 17.609 8.600 2.678 1.00 0.00 C ATOM 0 H MET A 9 16.146 3.998 0.938 1.00 0.00 H new ATOM 0 HA MET A 9 18.887 4.638 1.376 1.00 0.00 H new ATOM 0 HB2 MET A 9 16.460 5.012 3.200 1.00 0.00 H new ATOM 0 HB3 MET A 9 17.940 5.950 3.221 1.00 0.00 H new ATOM 0 HG2 MET A 9 17.448 6.623 0.795 1.00 0.00 H new ATOM 0 HG3 MET A 9 15.889 5.838 0.954 1.00 0.00 H new ATOM 0 HE1 MET A 9 17.536 9.673 2.503 1.00 0.00 H new ATOM 0 HE2 MET A 9 17.877 8.420 3.719 1.00 0.00 H new ATOM 0 HE3 MET A 9 18.375 8.178 2.028 1.00 0.00 H new HETATM 116 N DBB A 10 17.471 2.359 3.281 1.00 0.00 N HETATM 117 CA DBB A 10 17.749 1.328 4.271 1.00 0.00 C HETATM 118 C DBB A 10 16.956 1.585 5.536 1.00 0.00 C HETATM 119 O DBB A 10 17.507 1.582 6.637 1.00 0.00 O HETATM 120 CB DBB A 10 17.407 -0.059 3.725 1.00 0.00 C HETATM 121 CG DBB A 10 15.937 -0.093 3.304 1.00 0.00 C HETATM 0 HG3 DBB A 10 15.306 0.123 4.166 1.00 0.00 H new HETATM 0 HG2 DBB A 10 15.763 0.655 2.530 1.00 0.00 H new HETATM 0 HG1 DBB A 10 15.693 -1.081 2.915 1.00 0.00 H new HETATM 0 HB3 DBB A 10 18.046 -0.294 2.874 1.00 0.00 H new HETATM 0 HA DBB A 10 18.814 1.361 4.500 1.00 0.00 H new ATOM 128 N GLY A 11 15.660 1.809 5.378 1.00 0.00 N ATOM 129 CA GLY A 11 14.814 2.067 6.525 1.00 0.00 C ATOM 130 C GLY A 11 13.379 2.374 6.105 1.00 0.00 C ATOM 131 O GLY A 11 12.901 3.496 6.273 1.00 0.00 O ATOM 0 H GLY A 11 15.180 1.817 4.478 1.00 0.00 H new ATOM 0 HA2 GLY A 11 14.823 1.201 7.187 1.00 0.00 H new ATOM 0 HA3 GLY A 11 15.215 2.906 7.093 1.00 0.00 H new ATOM 135 N CYS A 12 12.697 1.367 5.566 1.00 0.00 N ATOM 136 CA CYS A 12 11.311 1.537 5.131 1.00 0.00 C ATOM 137 C CYS A 12 10.585 0.206 5.079 1.00 0.00 C ATOM 138 O CYS A 12 10.913 -0.737 5.798 1.00 0.00 O ATOM 139 CB CYS A 12 11.256 2.137 3.729 1.00 0.00 C ATOM 140 SG CYS A 12 12.708 3.159 3.424 1.00 0.00 S ATOM 0 H CYS A 12 13.076 0.431 5.420 1.00 0.00 H new ATOM 0 HA CYS A 12 10.834 2.199 5.854 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.203 1.340 2.988 1.00 0.00 H new ATOM 0 HB3 CYS A 12 10.352 2.736 3.618 1.00 0.00 H new ATOM 145 N GLY A 13 9.601 0.151 4.191 1.00 0.00 N ATOM 146 CA GLY A 13 8.811 -1.046 3.980 1.00 0.00 C ATOM 147 C GLY A 13 8.637 -1.264 2.487 1.00 0.00 C ATOM 148 O GLY A 13 7.765 -2.012 2.049 1.00 0.00 O ATOM 0 H GLY A 13 9.331 0.937 3.599 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.303 -1.907 4.432 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.839 -0.946 4.462 1.00 0.00 H new ATOM 152 N TRP A 14 9.476 -0.578 1.714 1.00 0.00 N ATOM 153 CA TRP A 14 9.428 -0.663 0.265 1.00 0.00 C ATOM 154 C TRP A 14 8.966 -2.049 -0.203 1.00 0.00 C ATOM 155 O TRP A 14 7.779 -2.364 -0.144 1.00 0.00 O ATOM 156 CB TRP A 14 10.810 -0.315 -0.308 1.00 0.00 C ATOM 157 CG TRP A 14 11.867 -1.208 0.277 1.00 0.00 C ATOM 158 CD1 TRP A 14 11.702 -1.998 1.361 1.00 0.00 C ATOM 159 CD2 TRP A 14 13.239 -1.420 -0.175 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.882 -2.679 1.607 1.00 0.00 N ATOM 161 CE2 TRP A 14 13.859 -2.354 0.689 1.00 0.00 C ATOM 162 CE3 TRP A 14 13.998 -0.897 -1.236 1.00 0.00 C ATOM 163 CZ2 TRP A 14 15.184 -2.755 0.506 1.00 0.00 C ATOM 164 CZ3 TRP A 14 15.334 -1.297 -1.423 1.00 0.00 C ATOM 165 CH2 TRP A 14 15.924 -2.223 -0.553 1.00 0.00 C ATOM 0 H TRP A 14 10.199 0.045 2.074 1.00 0.00 H new ATOM 0 HA TRP A 14 8.696 0.054 -0.106 1.00 0.00 H new ATOM 0 HB2 TRP A 14 10.797 -0.421 -1.393 1.00 0.00 H new ATOM 0 HB3 TRP A 14 11.047 0.727 -0.092 1.00 0.00 H new ATOM 0 HD1 TRP A 14 10.796 -2.084 1.942 1.00 0.00 H new ATOM 0 HE1 TRP A 14 13.013 -3.340 2.373 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.553 -0.183 -1.913 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 15.633 -3.471 1.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 15.908 -0.888 -2.242 1.00 0.00 H new ATOM 0 HH2 TRP A 14 16.950 -2.525 -0.701 1.00 0.00 H new ATOM 176 N LEU A 15 9.896 -2.861 -0.693 1.00 0.00 N ATOM 177 CA LEU A 15 9.558 -4.186 -1.187 1.00 0.00 C ATOM 178 C LEU A 15 10.266 -5.261 -0.370 1.00 0.00 C ATOM 179 O LEU A 15 10.319 -6.423 -0.773 1.00 0.00 O ATOM 180 CB LEU A 15 9.980 -4.297 -2.648 1.00 0.00 C ATOM 181 CG LEU A 15 11.356 -3.650 -2.826 1.00 0.00 C ATOM 182 CD1 LEU A 15 11.960 -4.101 -4.148 1.00 0.00 C ATOM 183 CD2 LEU A 15 11.217 -2.124 -2.825 1.00 0.00 C ATOM 0 H LEU A 15 10.886 -2.624 -0.758 1.00 0.00 H new ATOM 0 HA LEU A 15 8.482 -4.333 -1.096 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.015 -5.344 -2.950 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.248 -3.805 -3.289 1.00 0.00 H new ATOM 0 HG LEU A 15 12.004 -3.953 -2.004 1.00 0.00 H new ATOM 0 HD11 LEU A 15 12.940 -3.641 -4.276 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.066 -5.186 -4.149 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.308 -3.800 -4.968 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.199 -1.669 -2.952 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.566 -1.817 -3.644 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.786 -1.799 -1.878 1.00 0.00 H new HETATM 195 N DBU A 16 10.817 -4.863 0.773 1.00 0.00 N HETATM 196 CA DBU A 16 11.515 -5.740 1.629 1.00 0.00 C HETATM 197 CB DBU A 16 12.634 -6.527 1.339 1.00 0.00 C HETATM 198 CG DBU A 16 13.312 -6.572 -0.009 1.00 0.00 C HETATM 199 C DBU A 16 10.911 -5.765 3.011 1.00 0.00 C HETATM 200 O DBU A 16 10.557 -6.817 3.543 1.00 0.00 O HETATM 0 HG3 DBU A 16 12.601 -6.912 -0.762 1.00 0.00 H new HETATM 0 HG2 DBU A 16 13.669 -5.576 -0.270 1.00 0.00 H new HETATM 0 HG1 DBU A 16 14.156 -7.261 0.031 1.00 0.00 H new HETATM 0 HB DBU A 16 13.043 -7.147 2.137 1.00 0.00 H new ATOM 206 N GLY A 17 10.795 -4.583 3.604 1.00 0.00 N ATOM 207 CA GLY A 17 10.230 -4.463 4.941 1.00 0.00 C ATOM 208 C GLY A 17 11.331 -4.361 5.994 1.00 0.00 C ATOM 209 O GLY A 17 12.080 -5.313 6.217 1.00 0.00 O ATOM 0 H GLY A 17 11.083 -3.700 3.183 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.591 -3.582 4.992 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.599 -5.327 5.152 1.00 0.00 H new ATOM 213 N LEU A 18 11.424 -3.201 6.635 1.00 0.00 N ATOM 214 CA LEU A 18 12.440 -2.985 7.660 1.00 0.00 C ATOM 215 C LEU A 18 13.835 -3.163 7.072 1.00 0.00 C ATOM 216 O LEU A 18 14.605 -4.010 7.525 1.00 0.00 O ATOM 217 CB LEU A 18 12.240 -3.971 8.814 1.00 0.00 C ATOM 218 CG LEU A 18 10.949 -3.628 9.560 1.00 0.00 C ATOM 219 CD1 LEU A 18 10.604 -4.764 10.524 1.00 0.00 C ATOM 220 CD2 LEU A 18 11.144 -2.331 10.351 1.00 0.00 C ATOM 0 H LEU A 18 10.814 -2.401 6.465 1.00 0.00 H new ATOM 0 HA LEU A 18 12.341 -1.966 8.035 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.192 -4.990 8.431 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.089 -3.927 9.496 1.00 0.00 H new ATOM 0 HG LEU A 18 10.138 -3.497 8.843 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.684 -4.522 11.057 1.00 0.00 H new ATOM 0 HD12 LEU A 18 10.466 -5.688 9.963 1.00 0.00 H new ATOM 0 HD13 LEU A 18 11.415 -4.892 11.240 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.224 -2.087 10.882 1.00 0.00 H new ATOM 0 HD22 LEU A 18 11.954 -2.461 11.069 1.00 0.00 H new ATOM 0 HD23 LEU A 18 11.393 -1.521 9.666 1.00 0.00 H new ATOM 232 N CYS A 19 14.150 -2.356 6.063 1.00 0.00 N ATOM 233 CA CYS A 19 15.454 -2.419 5.411 1.00 0.00 C ATOM 234 C CYS A 19 16.146 -3.752 5.678 1.00 0.00 C ATOM 235 O CYS A 19 16.847 -3.905 6.678 1.00 0.00 O ATOM 236 CB CYS A 19 16.344 -1.288 5.919 1.00 0.00 C ATOM 237 SG CYS A 19 17.885 -1.281 4.972 1.00 0.00 S ATOM 0 H CYS A 19 13.520 -1.651 5.679 1.00 0.00 H new ATOM 0 HA CYS A 19 15.293 -2.318 4.338 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.833 -0.331 5.814 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.555 -1.422 6.980 1.00 0.00 H new ATOM 242 N VAL A 20 15.955 -4.712 4.780 1.00 0.00 N ATOM 243 CA VAL A 20 16.580 -6.020 4.942 1.00 0.00 C ATOM 244 C VAL A 20 17.657 -6.235 3.883 1.00 0.00 C ATOM 245 O VAL A 20 18.373 -7.236 3.908 1.00 0.00 O ATOM 246 CB VAL A 20 15.527 -7.122 4.835 1.00 0.00 C ATOM 247 CG1 VAL A 20 14.504 -6.962 5.960 1.00 0.00 C ATOM 248 CG2 VAL A 20 14.818 -7.015 3.483 1.00 0.00 C ATOM 0 H VAL A 20 15.381 -4.612 3.943 1.00 0.00 H new ATOM 0 HA VAL A 20 17.044 -6.059 5.928 1.00 0.00 H new ATOM 0 HB VAL A 20 16.009 -8.096 4.919 1.00 0.00 H new ATOM 0 HG11 VAL A 20 13.753 -7.748 5.883 1.00 0.00 H new ATOM 0 HG12 VAL A 20 15.008 -7.035 6.924 1.00 0.00 H new ATOM 0 HG13 VAL A 20 14.020 -5.989 5.876 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.066 -7.800 3.403 1.00 0.00 H new ATOM 0 HG22 VAL A 20 14.336 -6.041 3.401 1.00 0.00 H new ATOM 0 HG23 VAL A 20 15.547 -7.128 2.680 1.00 0.00 H new ATOM 258 N ARG A 21 17.766 -5.289 2.956 1.00 0.00 N ATOM 259 CA ARG A 21 18.759 -5.389 1.891 1.00 0.00 C ATOM 260 C ARG A 21 20.111 -4.866 2.366 1.00 0.00 C ATOM 261 O ARG A 21 20.262 -3.658 2.448 1.00 0.00 O ATOM 262 CB ARG A 21 18.301 -4.589 0.669 1.00 0.00 C ATOM 263 CG ARG A 21 19.307 -4.780 -0.469 1.00 0.00 C ATOM 264 CD ARG A 21 18.866 -3.965 -1.686 1.00 0.00 C ATOM 265 NE ARG A 21 19.718 -4.270 -2.829 1.00 0.00 N ATOM 266 CZ ARG A 21 19.550 -3.658 -3.999 1.00 0.00 C ATOM 267 NH1 ARG A 21 18.611 -2.763 -4.140 1.00 0.00 N1+ ATOM 268 NH2 ARG A 21 20.324 -3.958 -5.005 1.00 0.00 N ATOM 269 OXT ARG A 21 20.977 -5.680 2.640 1.00 0.00 O ATOM 0 H ARG A 21 17.185 -4.451 2.920 1.00 0.00 H new ATOM 0 HA ARG A 21 18.864 -6.439 1.618 1.00 0.00 H new ATOM 0 HB2 ARG A 21 17.311 -4.920 0.354 1.00 0.00 H new ATOM 0 HB3 ARG A 21 18.218 -3.532 0.922 1.00 0.00 H new ATOM 0 HG2 ARG A 21 20.299 -4.464 -0.147 1.00 0.00 H new ATOM 0 HG3 ARG A 21 19.378 -5.835 -0.732 1.00 0.00 H new ATOM 0 HD2 ARG A 21 17.827 -4.190 -1.927 1.00 0.00 H new ATOM 0 HD3 ARG A 21 18.917 -2.900 -1.458 1.00 0.00 H new ATOM 0 HE ARG A 21 20.457 -4.966 -2.730 1.00 0.00 H new ATOM 0 HH11 ARG A 21 18.005 -2.532 -3.353 1.00 0.00 H new ATOM 0 HH12 ARG A 21 18.483 -2.295 -5.037 1.00 0.00 H new ATOM 0 HH21 ARG A 21 21.056 -4.660 -4.894 1.00 0.00 H new ATOM 0 HH22 ARG A 21 20.198 -3.491 -5.903 1.00 0.00 H new TER 283 ARG A 21