USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=2 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+ -115:sc= -0.474 (180deg=-1.51!) USER MOD Single : A 9 MET CE :methyl 149:sc= -0.166 (180deg=-0.951) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.580 8.966 -2.333 1.00 0.00 N ATOM 2 CA ALA A 1 9.822 8.510 -3.533 1.00 0.00 C ATOM 3 C ALA A 1 10.533 8.991 -4.794 1.00 0.00 C ATOM 4 O ALA A 1 11.367 9.893 -4.741 1.00 0.00 O ATOM 5 CB ALA A 1 8.403 9.082 -3.484 1.00 0.00 C ATOM 0 H1 ALA A 1 10.955 8.140 -1.825 1.00 0.00 H new ATOM 0 H2 ALA A 1 11.368 9.576 -2.631 1.00 0.00 H new ATOM 0 H3 ALA A 1 9.947 9.501 -1.705 1.00 0.00 H new ATOM 0 HA ALA A 1 9.770 7.421 -3.544 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.846 8.750 -4.360 1.00 0.00 H new ATOM 0 HB2 ALA A 1 7.901 8.733 -2.582 1.00 0.00 H new ATOM 0 HB3 ALA A 1 8.450 10.171 -3.475 1.00 0.00 H new ATOM 13 N GLY A 2 10.196 8.380 -5.924 1.00 0.00 N ATOM 14 CA GLY A 2 10.807 8.753 -7.194 1.00 0.00 C ATOM 15 C GLY A 2 12.041 7.902 -7.475 1.00 0.00 C ATOM 16 O GLY A 2 12.665 8.023 -8.529 1.00 0.00 O ATOM 0 H GLY A 2 9.508 7.630 -5.987 1.00 0.00 H new ATOM 0 HA2 GLY A 2 10.084 8.629 -8.000 1.00 0.00 H new ATOM 0 HA3 GLY A 2 11.084 9.807 -7.173 1.00 0.00 H new ATOM 20 N GLY A 3 12.386 7.040 -6.525 1.00 0.00 N ATOM 21 CA GLY A 3 13.545 6.171 -6.684 1.00 0.00 C ATOM 22 C GLY A 3 14.686 6.609 -5.773 1.00 0.00 C ATOM 23 O GLY A 3 15.570 7.361 -6.185 1.00 0.00 O ATOM 0 H GLY A 3 11.884 6.925 -5.644 1.00 0.00 H new ATOM 0 HA2 GLY A 3 13.267 5.142 -6.455 1.00 0.00 H new ATOM 0 HA3 GLY A 3 13.877 6.188 -7.722 1.00 0.00 H new HETATM 27 N DBU A 4 14.664 6.132 -4.534 1.00 0.00 N HETATM 28 CA DBU A 4 15.671 6.469 -3.606 1.00 0.00 C HETATM 29 CB DBU A 4 17.052 6.277 -3.687 1.00 0.00 C HETATM 30 CG DBU A 4 17.758 5.634 -4.853 1.00 0.00 C HETATM 31 C DBU A 4 15.065 7.124 -2.394 1.00 0.00 C HETATM 32 O DBU A 4 15.026 8.347 -2.305 1.00 0.00 O HETATM 0 HG3 DBU A 4 17.389 4.617 -4.986 1.00 0.00 H new HETATM 0 HG2 DBU A 4 17.566 6.211 -5.758 1.00 0.00 H new HETATM 0 HG1 DBU A 4 18.830 5.609 -4.660 1.00 0.00 H new HETATM 0 HB DBU A 4 17.661 6.616 -2.849 1.00 0.00 H new ATOM 38 N ILE A 5 14.590 6.302 -1.460 1.00 0.00 N ATOM 39 CA ILE A 5 13.970 6.805 -0.236 1.00 0.00 C ATOM 40 C ILE A 5 12.916 5.825 0.275 1.00 0.00 C ATOM 41 O ILE A 5 12.809 5.587 1.480 1.00 0.00 O ATOM 42 CB ILE A 5 13.316 8.165 -0.487 1.00 0.00 C ATOM 43 CG1 ILE A 5 14.316 9.279 -0.147 1.00 0.00 C ATOM 44 CG2 ILE A 5 12.064 8.309 0.387 1.00 0.00 C ATOM 45 CD1 ILE A 5 14.185 9.692 1.325 1.00 0.00 C ATOM 0 H ILE A 5 14.623 5.285 -1.528 1.00 0.00 H new ATOM 0 HA ILE A 5 14.752 6.914 0.516 1.00 0.00 H new ATOM 0 HB ILE A 5 13.028 8.241 -1.535 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.332 8.936 -0.345 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.140 10.142 -0.789 1.00 0.00 H new ATOM 0 HG21 ILE A 5 11.602 9.279 0.204 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.356 7.518 0.141 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.343 8.232 1.438 1.00 0.00 H new ATOM 0 HD11 ILE A 5 14.902 10.483 1.546 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.175 10.056 1.512 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.385 8.832 1.964 1.00 0.00 H new ATOM 57 N PRO A 6 12.131 5.282 -0.615 1.00 0.00 N ATOM 58 CA PRO A 6 11.044 4.333 -0.258 1.00 0.00 C ATOM 59 C PRO A 6 11.582 3.075 0.396 1.00 0.00 C ATOM 60 O PRO A 6 10.815 2.261 0.889 1.00 0.00 O ATOM 61 CB PRO A 6 10.372 4.006 -1.598 1.00 0.00 C ATOM 62 CG PRO A 6 10.811 5.081 -2.533 1.00 0.00 C ATOM 63 CD PRO A 6 12.193 5.507 -2.060 1.00 0.00 C ATOM 0 HA PRO A 6 10.354 4.763 0.468 1.00 0.00 H new ATOM 0 HB2 PRO A 6 10.674 3.023 -1.960 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.287 3.990 -1.500 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.845 4.716 -3.559 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.116 5.921 -2.516 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.980 4.915 -2.527 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.397 6.551 -2.297 1.00 0.00 H new HETATM 71 N DAL A 7 12.900 2.923 0.384 1.00 0.00 N HETATM 72 CA DAL A 7 13.530 1.752 0.980 1.00 0.00 C HETATM 73 CB DAL A 7 13.487 1.849 2.505 1.00 0.00 C HETATM 74 C DAL A 7 14.981 1.624 0.529 1.00 0.00 C HETATM 75 O DAL A 7 15.763 0.886 1.121 1.00 0.00 O HETATM 0 HB1 DAL A 7 13.961 0.968 2.939 1.00 0.00 H new HETATM 0 HA DAL A 7 12.978 0.872 0.651 1.00 0.00 H new ATOM 80 N LEU A 8 15.348 2.351 -0.513 1.00 0.00 N ATOM 81 CA LEU A 8 16.713 2.293 -1.003 1.00 0.00 C ATOM 82 C LEU A 8 17.661 2.766 0.090 1.00 0.00 C ATOM 83 O LEU A 8 18.798 2.307 0.185 1.00 0.00 O ATOM 84 CB LEU A 8 16.854 3.177 -2.242 1.00 0.00 C ATOM 85 CG LEU A 8 15.690 2.903 -3.205 1.00 0.00 C ATOM 86 CD1 LEU A 8 16.086 3.306 -4.625 1.00 0.00 C ATOM 87 CD2 LEU A 8 15.324 1.414 -3.188 1.00 0.00 C ATOM 0 H LEU A 8 14.731 2.978 -1.028 1.00 0.00 H new ATOM 0 HA LEU A 8 16.962 1.267 -1.274 1.00 0.00 H new ATOM 0 HB2 LEU A 8 16.860 4.228 -1.953 1.00 0.00 H new ATOM 0 HB3 LEU A 8 17.804 2.977 -2.738 1.00 0.00 H new ATOM 0 HG LEU A 8 14.829 3.488 -2.883 1.00 0.00 H new ATOM 0 HD11 LEU A 8 15.256 3.109 -5.304 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.329 4.368 -4.647 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.956 2.728 -4.938 1.00 0.00 H new ATOM 0 HD21 LEU A 8 14.497 1.235 -3.875 1.00 0.00 H new ATOM 0 HD22 LEU A 8 16.187 0.824 -3.496 1.00 0.00 H new ATOM 0 HD23 LEU A 8 15.027 1.124 -2.180 1.00 0.00 H new ATOM 99 N MET A 9 17.179 3.690 0.914 1.00 0.00 N ATOM 100 CA MET A 9 17.985 4.229 2.003 1.00 0.00 C ATOM 101 C MET A 9 18.255 3.142 3.043 1.00 0.00 C ATOM 102 O MET A 9 19.356 3.042 3.580 1.00 0.00 O ATOM 103 CB MET A 9 17.239 5.386 2.662 1.00 0.00 C ATOM 104 CG MET A 9 16.723 6.328 1.581 1.00 0.00 C ATOM 105 SD MET A 9 15.987 7.784 2.364 1.00 0.00 S ATOM 106 CE MET A 9 17.530 8.562 2.905 1.00 0.00 C ATOM 0 H MET A 9 16.239 4.080 0.849 1.00 0.00 H new ATOM 0 HA MET A 9 18.935 4.583 1.602 1.00 0.00 H new ATOM 0 HB2 MET A 9 16.409 5.007 3.258 1.00 0.00 H new ATOM 0 HB3 MET A 9 17.901 5.921 3.342 1.00 0.00 H new ATOM 0 HG2 MET A 9 17.539 6.627 0.923 1.00 0.00 H new ATOM 0 HG3 MET A 9 15.984 5.820 0.962 1.00 0.00 H new ATOM 0 HE1 MET A 9 17.411 9.645 2.905 1.00 0.00 H new ATOM 0 HE2 MET A 9 17.774 8.224 3.912 1.00 0.00 H new ATOM 0 HE3 MET A 9 18.335 8.286 2.224 1.00 0.00 H new HETATM 116 N DBB A 10 17.233 2.328 3.314 1.00 0.00 N HETATM 117 CA DBB A 10 17.352 1.243 4.286 1.00 0.00 C HETATM 118 C DBB A 10 16.455 1.486 5.482 1.00 0.00 C HETATM 119 O DBB A 10 16.759 1.063 6.597 1.00 0.00 O HETATM 120 CB DBB A 10 16.975 -0.092 3.629 1.00 0.00 C HETATM 121 CG DBB A 10 15.452 -0.293 3.647 1.00 0.00 C HETATM 0 HG3 DBB A 10 15.097 -0.295 4.678 1.00 0.00 H new HETATM 0 HG2 DBB A 10 14.972 0.518 3.099 1.00 0.00 H new HETATM 0 HG1 DBB A 10 15.205 -1.245 3.177 1.00 0.00 H new HETATM 0 HB3 DBB A 10 17.338 -0.113 2.601 1.00 0.00 H new HETATM 0 HA DBB A 10 18.386 1.206 4.627 1.00 0.00 H new ATOM 128 N GLY A 11 15.343 2.156 5.243 1.00 0.00 N ATOM 129 CA GLY A 11 14.406 2.431 6.305 1.00 0.00 C ATOM 130 C GLY A 11 13.055 2.880 5.753 1.00 0.00 C ATOM 131 O GLY A 11 12.757 4.073 5.702 1.00 0.00 O ATOM 0 H GLY A 11 15.072 2.516 4.328 1.00 0.00 H new ATOM 0 HA2 GLY A 11 14.273 1.538 6.915 1.00 0.00 H new ATOM 0 HA3 GLY A 11 14.810 3.205 6.957 1.00 0.00 H new ATOM 135 N CYS A 12 12.241 1.908 5.339 1.00 0.00 N ATOM 136 CA CYS A 12 10.920 2.211 4.789 1.00 0.00 C ATOM 137 C CYS A 12 10.000 0.999 4.866 1.00 0.00 C ATOM 138 O CYS A 12 10.149 0.128 5.721 1.00 0.00 O ATOM 139 CB CYS A 12 11.035 2.607 3.326 1.00 0.00 C ATOM 140 SG CYS A 12 12.642 3.365 3.007 1.00 0.00 S ATOM 0 H CYS A 12 12.470 0.915 5.373 1.00 0.00 H new ATOM 0 HA CYS A 12 10.507 3.029 5.380 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.908 1.729 2.693 1.00 0.00 H new ATOM 0 HB3 CYS A 12 10.238 3.305 3.067 1.00 0.00 H new ATOM 145 N GLY A 13 9.052 0.956 3.932 1.00 0.00 N ATOM 146 CA GLY A 13 8.100 -0.145 3.850 1.00 0.00 C ATOM 147 C GLY A 13 8.105 -0.753 2.455 1.00 0.00 C ATOM 148 O GLY A 13 7.296 -1.628 2.148 1.00 0.00 O ATOM 0 H GLY A 13 8.924 1.675 3.220 1.00 0.00 H new ATOM 0 HA2 GLY A 13 8.353 -0.908 4.586 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.100 0.213 4.093 1.00 0.00 H new ATOM 152 N TRP A 14 9.013 -0.273 1.613 1.00 0.00 N ATOM 153 CA TRP A 14 9.110 -0.770 0.249 1.00 0.00 C ATOM 154 C TRP A 14 9.063 -2.293 0.232 1.00 0.00 C ATOM 155 O TRP A 14 8.864 -2.929 1.269 1.00 0.00 O ATOM 156 CB TRP A 14 10.415 -0.289 -0.388 1.00 0.00 C ATOM 157 CG TRP A 14 11.577 -0.954 0.287 1.00 0.00 C ATOM 158 CD1 TRP A 14 11.572 -1.419 1.555 1.00 0.00 C ATOM 159 CD2 TRP A 14 12.906 -1.243 -0.245 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.809 -1.969 1.840 1.00 0.00 N ATOM 161 CE2 TRP A 14 13.667 -1.883 0.760 1.00 0.00 C ATOM 162 CE3 TRP A 14 13.516 -1.009 -1.489 1.00 0.00 C ATOM 163 CZ2 TRP A 14 14.986 -2.280 0.539 1.00 0.00 C ATOM 164 CZ3 TRP A 14 14.844 -1.407 -1.717 1.00 0.00 C ATOM 165 CH2 TRP A 14 15.577 -2.042 -0.704 1.00 0.00 C ATOM 0 H TRP A 14 9.687 0.455 1.850 1.00 0.00 H new ATOM 0 HA TRP A 14 8.265 -0.386 -0.322 1.00 0.00 H new ATOM 0 HB2 TRP A 14 10.419 -0.520 -1.453 1.00 0.00 H new ATOM 0 HB3 TRP A 14 10.499 0.794 -0.297 1.00 0.00 H new ATOM 0 HD1 TRP A 14 10.736 -1.369 2.237 1.00 0.00 H new ATOM 0 HE1 TRP A 14 13.057 -2.387 2.737 1.00 0.00 H new ATOM 0 HE3 TRP A 14 12.960 -0.520 -2.275 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 15.546 -2.768 1.323 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 15.303 -1.223 -2.677 1.00 0.00 H new ATOM 0 HH2 TRP A 14 16.597 -2.347 -0.885 1.00 0.00 H new ATOM 176 N LEU A 15 9.245 -2.874 -0.946 1.00 0.00 N ATOM 177 CA LEU A 15 9.219 -4.326 -1.085 1.00 0.00 C ATOM 178 C LEU A 15 9.661 -4.999 0.212 1.00 0.00 C ATOM 179 O LEU A 15 9.123 -6.038 0.594 1.00 0.00 O ATOM 180 CB LEU A 15 10.145 -4.755 -2.226 1.00 0.00 C ATOM 181 CG LEU A 15 11.488 -4.036 -2.092 1.00 0.00 C ATOM 182 CD1 LEU A 15 12.550 -4.776 -2.905 1.00 0.00 C ATOM 183 CD2 LEU A 15 11.357 -2.597 -2.604 1.00 0.00 C ATOM 0 H LEU A 15 9.411 -2.367 -1.815 1.00 0.00 H new ATOM 0 HA LEU A 15 8.197 -4.633 -1.308 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.294 -5.834 -2.201 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.688 -4.519 -3.187 1.00 0.00 H new ATOM 0 HG LEU A 15 11.784 -4.019 -1.043 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.506 -4.262 -2.808 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.647 -5.796 -2.534 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.255 -4.798 -3.954 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.316 -2.088 -2.507 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.057 -2.610 -3.652 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.605 -2.069 -2.018 1.00 0.00 H new HETATM 195 N DBU A 16 10.637 -4.401 0.887 1.00 0.00 N HETATM 196 CA DBU A 16 11.125 -4.930 2.098 1.00 0.00 C HETATM 197 CB DBU A 16 12.139 -5.874 2.290 1.00 0.00 C HETATM 198 CG DBU A 16 12.927 -6.522 1.177 1.00 0.00 C HETATM 199 C DBU A 16 10.387 -4.330 3.271 1.00 0.00 C HETATM 200 O DBU A 16 9.289 -4.756 3.631 1.00 0.00 O HETATM 0 HG3 DBU A 16 12.248 -7.064 0.518 1.00 0.00 H new HETATM 0 HG2 DBU A 16 13.450 -5.754 0.607 1.00 0.00 H new HETATM 0 HG1 DBU A 16 13.652 -7.217 1.601 1.00 0.00 H new HETATM 0 HB DBU A 16 12.377 -6.162 3.314 1.00 0.00 H new ATOM 206 N GLY A 17 11.001 -3.320 3.876 1.00 0.00 N ATOM 207 CA GLY A 17 10.399 -2.648 5.022 1.00 0.00 C ATOM 208 C GLY A 17 11.403 -2.512 6.161 1.00 0.00 C ATOM 209 O GLY A 17 11.568 -1.433 6.730 1.00 0.00 O ATOM 0 H GLY A 17 11.909 -2.950 3.595 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.044 -1.661 4.725 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.530 -3.210 5.363 1.00 0.00 H new ATOM 213 N LEU A 18 12.073 -3.613 6.486 1.00 0.00 N ATOM 214 CA LEU A 18 13.062 -3.601 7.559 1.00 0.00 C ATOM 215 C LEU A 18 14.464 -3.392 6.998 1.00 0.00 C ATOM 216 O LEU A 18 15.429 -3.254 7.750 1.00 0.00 O ATOM 217 CB LEU A 18 13.017 -4.920 8.331 1.00 0.00 C ATOM 218 CG LEU A 18 11.642 -5.088 8.978 1.00 0.00 C ATOM 219 CD1 LEU A 18 11.574 -6.443 9.688 1.00 0.00 C ATOM 220 CD2 LEU A 18 11.417 -3.969 9.997 1.00 0.00 C ATOM 0 H LEU A 18 11.952 -4.516 6.028 1.00 0.00 H new ATOM 0 HA LEU A 18 12.823 -2.777 8.231 1.00 0.00 H new ATOM 0 HB2 LEU A 18 13.218 -5.754 7.658 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.794 -4.932 9.095 1.00 0.00 H new ATOM 0 HG LEU A 18 10.871 -5.040 8.209 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.594 -6.563 10.149 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.735 -7.242 8.964 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.345 -6.490 10.457 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.437 -4.089 10.458 1.00 0.00 H new ATOM 0 HD22 LEU A 18 12.188 -4.017 10.766 1.00 0.00 H new ATOM 0 HD23 LEU A 18 11.466 -3.003 9.494 1.00 0.00 H new ATOM 232 N CYS A 19 14.568 -3.369 5.676 1.00 0.00 N ATOM 233 CA CYS A 19 15.858 -3.175 5.028 1.00 0.00 C ATOM 234 C CYS A 19 16.747 -4.396 5.217 1.00 0.00 C ATOM 235 O CYS A 19 17.489 -4.492 6.194 1.00 0.00 O ATOM 236 CB CYS A 19 16.555 -1.939 5.606 1.00 0.00 C ATOM 237 SG CYS A 19 17.873 -1.414 4.479 1.00 0.00 S ATOM 0 H CYS A 19 13.782 -3.481 5.036 1.00 0.00 H new ATOM 0 HA CYS A 19 15.685 -3.030 3.962 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.835 -1.132 5.743 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.970 -2.167 6.588 1.00 0.00 H new ATOM 242 N VAL A 20 16.675 -5.321 4.269 1.00 0.00 N ATOM 243 CA VAL A 20 17.484 -6.530 4.334 1.00 0.00 C ATOM 244 C VAL A 20 18.527 -6.535 3.221 1.00 0.00 C ATOM 245 O VAL A 20 19.335 -7.460 3.121 1.00 0.00 O ATOM 246 CB VAL A 20 16.592 -7.764 4.214 1.00 0.00 C ATOM 247 CG1 VAL A 20 15.824 -7.966 5.522 1.00 0.00 C ATOM 248 CG2 VAL A 20 15.596 -7.562 3.069 1.00 0.00 C ATOM 0 H VAL A 20 16.069 -5.258 3.451 1.00 0.00 H new ATOM 0 HA VAL A 20 17.998 -6.551 5.295 1.00 0.00 H new ATOM 0 HB VAL A 20 17.208 -8.640 4.013 1.00 0.00 H new ATOM 0 HG11 VAL A 20 15.187 -8.846 5.438 1.00 0.00 H new ATOM 0 HG12 VAL A 20 16.530 -8.106 6.341 1.00 0.00 H new ATOM 0 HG13 VAL A 20 15.207 -7.090 5.721 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.958 -8.442 2.982 1.00 0.00 H new ATOM 0 HG22 VAL A 20 14.980 -6.686 3.273 1.00 0.00 H new ATOM 0 HG23 VAL A 20 16.140 -7.414 2.136 1.00 0.00 H new ATOM 258 N ARG A 21 18.503 -5.502 2.384 1.00 0.00 N ATOM 259 CA ARG A 21 19.451 -5.403 1.281 1.00 0.00 C ATOM 260 C ARG A 21 20.878 -5.279 1.808 1.00 0.00 C ATOM 261 O ARG A 21 21.445 -6.297 2.173 1.00 0.00 O ATOM 262 CB ARG A 21 19.118 -4.188 0.410 1.00 0.00 C ATOM 263 CG ARG A 21 20.055 -4.156 -0.798 1.00 0.00 C ATOM 264 CD ARG A 21 19.726 -2.941 -1.667 1.00 0.00 C ATOM 265 NE ARG A 21 20.050 -1.710 -0.955 1.00 0.00 N ATOM 266 CZ ARG A 21 19.773 -0.521 -1.480 1.00 0.00 C ATOM 267 NH1 ARG A 21 19.203 -0.442 -2.652 1.00 0.00 N1+ ATOM 268 NH2 ARG A 21 20.073 0.568 -0.825 1.00 0.00 N ATOM 269 OXT ARG A 21 21.384 -4.169 1.839 1.00 0.00 O ATOM 0 H ARG A 21 17.842 -4.727 2.448 1.00 0.00 H new ATOM 0 HA ARG A 21 19.375 -6.310 0.681 1.00 0.00 H new ATOM 0 HB2 ARG A 21 18.081 -4.238 0.078 1.00 0.00 H new ATOM 0 HB3 ARG A 21 19.223 -3.271 0.990 1.00 0.00 H new ATOM 0 HG2 ARG A 21 21.092 -4.109 -0.466 1.00 0.00 H new ATOM 0 HG3 ARG A 21 19.948 -5.072 -1.379 1.00 0.00 H new ATOM 0 HD2 ARG A 21 20.288 -2.989 -2.600 1.00 0.00 H new ATOM 0 HD3 ARG A 21 18.669 -2.949 -1.931 1.00 0.00 H new ATOM 0 HE ARG A 21 20.496 -1.763 -0.039 1.00 0.00 H new ATOM 0 HH11 ARG A 21 18.970 -1.293 -3.164 1.00 0.00 H new ATOM 0 HH12 ARG A 21 18.990 0.470 -3.055 1.00 0.00 H new ATOM 0 HH21 ARG A 21 20.520 0.506 0.090 1.00 0.00 H new ATOM 0 HH22 ARG A 21 19.860 1.481 -1.228 1.00 0.00 H new TER 283 ARG A 21