USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, 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 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+ 170:sc= 0 (180deg=-0.091) USER MOD Single : A 9 MET CE :methyl 162:sc= -0.0364 (180deg=-0.367) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 12.822 6.887 -12.231 1.00 0.00 N ATOM 2 CA ALA A 1 12.302 5.723 -11.462 1.00 0.00 C ATOM 3 C ALA A 1 13.466 4.986 -10.810 1.00 0.00 C ATOM 4 O ALA A 1 13.525 3.757 -10.831 1.00 0.00 O ATOM 5 CB ALA A 1 11.553 4.782 -12.410 1.00 0.00 C ATOM 0 H1 ALA A 1 12.058 7.289 -12.811 1.00 0.00 H new ATOM 0 H2 ALA A 1 13.173 7.610 -11.571 1.00 0.00 H new ATOM 0 H3 ALA A 1 13.598 6.576 -12.849 1.00 0.00 H new ATOM 0 HA ALA A 1 11.619 6.069 -10.687 1.00 0.00 H new ATOM 0 HB1 ALA A 1 11.171 3.929 -11.849 1.00 0.00 H new ATOM 0 HB2 ALA A 1 10.721 5.315 -12.870 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.233 4.431 -13.186 1.00 0.00 H new ATOM 13 N GLY A 2 14.391 5.745 -10.233 1.00 0.00 N ATOM 14 CA GLY A 2 15.552 5.151 -9.577 1.00 0.00 C ATOM 15 C GLY A 2 15.126 4.289 -8.395 1.00 0.00 C ATOM 16 O GLY A 2 15.693 3.224 -8.156 1.00 0.00 O ATOM 0 H GLY A 2 14.361 6.764 -10.205 1.00 0.00 H new ATOM 0 HA2 GLY A 2 16.109 4.545 -10.292 1.00 0.00 H new ATOM 0 HA3 GLY A 2 16.224 5.938 -9.235 1.00 0.00 H new ATOM 20 N GLY A 3 14.122 4.756 -7.659 1.00 0.00 N ATOM 21 CA GLY A 3 13.628 4.017 -6.504 1.00 0.00 C ATOM 22 C GLY A 3 14.542 4.215 -5.302 1.00 0.00 C ATOM 23 O GLY A 3 14.504 3.440 -4.347 1.00 0.00 O ATOM 0 H GLY A 3 13.638 5.636 -7.840 1.00 0.00 H new ATOM 0 HA2 GLY A 3 12.620 4.350 -6.258 1.00 0.00 H new ATOM 0 HA3 GLY A 3 13.563 2.956 -6.746 1.00 0.00 H new HETATM 27 N DBU A 4 15.363 5.259 -5.356 1.00 0.00 N HETATM 28 CA DBU A 4 16.251 5.538 -4.299 1.00 0.00 C HETATM 29 CB DBU A 4 17.556 5.083 -4.082 1.00 0.00 C HETATM 30 CG DBU A 4 18.283 4.145 -5.015 1.00 0.00 C HETATM 31 C DBU A 4 15.623 6.474 -3.300 1.00 0.00 C HETATM 32 O DBU A 4 15.669 7.689 -3.480 1.00 0.00 O HETATM 0 HG3 DBU A 4 17.729 3.210 -5.095 1.00 0.00 H new HETATM 0 HG2 DBU A 4 18.365 4.604 -6.000 1.00 0.00 H new HETATM 0 HG1 DBU A 4 19.280 3.944 -4.624 1.00 0.00 H new HETATM 0 HB DBU A 4 18.078 5.425 -3.188 1.00 0.00 H new ATOM 38 N ILE A 5 15.037 5.899 -2.247 1.00 0.00 N ATOM 39 CA ILE A 5 14.390 6.691 -1.201 1.00 0.00 C ATOM 40 C ILE A 5 13.222 5.919 -0.589 1.00 0.00 C ATOM 41 O ILE A 5 13.057 5.878 0.627 1.00 0.00 O ATOM 42 CB ILE A 5 13.884 8.015 -1.784 1.00 0.00 C ATOM 43 CG1 ILE A 5 14.946 9.103 -1.568 1.00 0.00 C ATOM 44 CG2 ILE A 5 12.575 8.431 -1.097 1.00 0.00 C ATOM 45 CD1 ILE A 5 14.807 9.708 -0.165 1.00 0.00 C ATOM 0 H ILE A 5 14.998 4.891 -2.097 1.00 0.00 H new ATOM 0 HA ILE A 5 15.123 6.896 -0.420 1.00 0.00 H new ATOM 0 HB ILE A 5 13.698 7.888 -2.850 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.942 8.679 -1.692 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.836 9.883 -2.321 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.226 9.373 -1.520 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.820 7.660 -1.255 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.749 8.555 -0.028 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.565 10.478 -0.024 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.817 10.150 -0.056 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.940 8.926 0.583 1.00 0.00 H new ATOM 57 N PRO A 6 12.413 5.322 -1.414 1.00 0.00 N ATOM 58 CA PRO A 6 11.220 4.543 -0.961 1.00 0.00 C ATOM 59 C PRO A 6 11.608 3.406 -0.031 1.00 0.00 C ATOM 60 O PRO A 6 10.781 2.902 0.728 1.00 0.00 O ATOM 61 CB PRO A 6 10.618 3.992 -2.256 1.00 0.00 C ATOM 62 CG PRO A 6 11.155 4.871 -3.340 1.00 0.00 C ATOM 63 CD PRO A 6 12.535 5.319 -2.878 1.00 0.00 C ATOM 0 HA PRO A 6 10.524 5.162 -0.395 1.00 0.00 H new ATOM 0 HB2 PRO A 6 10.905 2.952 -2.413 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.529 4.021 -2.228 1.00 0.00 H new ATOM 0 HG2 PRO A 6 11.217 4.331 -4.285 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.502 5.728 -3.505 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.314 4.636 -3.216 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.788 6.307 -3.263 1.00 0.00 H new HETATM 71 N DAL A 7 12.874 3.015 -0.111 1.00 0.00 N HETATM 72 CA DAL A 7 13.400 1.938 0.706 1.00 0.00 C HETATM 73 CB DAL A 7 13.075 2.199 2.171 1.00 0.00 C HETATM 74 C DAL A 7 14.911 1.806 0.510 1.00 0.00 C HETATM 75 O DAL A 7 15.621 1.261 1.348 1.00 0.00 O HETATM 0 HB3 DAL A 7 13.526 3.141 2.482 1.00 0.00 H new HETATM 0 HB1 DAL A 7 13.472 1.388 2.782 1.00 0.00 H new HETATM 0 HA DAL A 7 12.934 1.001 0.400 1.00 0.00 H new ATOM 80 N LEU A 8 15.397 2.320 -0.607 1.00 0.00 N ATOM 81 CA LEU A 8 16.818 2.258 -0.908 1.00 0.00 C ATOM 82 C LEU A 8 17.625 2.842 0.242 1.00 0.00 C ATOM 83 O LEU A 8 18.766 2.449 0.479 1.00 0.00 O ATOM 84 CB LEU A 8 17.084 3.063 -2.174 1.00 0.00 C ATOM 85 CG LEU A 8 16.709 2.252 -3.416 1.00 0.00 C ATOM 86 CD1 LEU A 8 17.896 1.391 -3.829 1.00 0.00 C ATOM 87 CD2 LEU A 8 15.501 1.352 -3.126 1.00 0.00 C ATOM 0 H LEU A 8 14.832 2.783 -1.318 1.00 0.00 H new ATOM 0 HA LEU A 8 17.114 1.219 -1.052 1.00 0.00 H new ATOM 0 HB2 LEU A 8 16.509 3.989 -2.150 1.00 0.00 H new ATOM 0 HB3 LEU A 8 18.137 3.342 -2.219 1.00 0.00 H new ATOM 0 HG LEU A 8 16.448 2.938 -4.221 1.00 0.00 H new ATOM 0 HD11 LEU A 8 17.634 0.811 -4.714 1.00 0.00 H new ATOM 0 HD12 LEU A 8 18.749 2.031 -4.054 1.00 0.00 H new ATOM 0 HD13 LEU A 8 18.155 0.714 -3.015 1.00 0.00 H new ATOM 0 HD21 LEU A 8 15.248 0.783 -4.020 1.00 0.00 H new ATOM 0 HD22 LEU A 8 15.745 0.665 -2.316 1.00 0.00 H new ATOM 0 HD23 LEU A 8 14.650 1.968 -2.836 1.00 0.00 H new ATOM 99 N MET A 9 17.021 3.784 0.949 1.00 0.00 N ATOM 100 CA MET A 9 17.690 4.419 2.072 1.00 0.00 C ATOM 101 C MET A 9 18.004 3.378 3.147 1.00 0.00 C ATOM 102 O MET A 9 19.078 3.398 3.751 1.00 0.00 O ATOM 103 CB MET A 9 16.779 5.496 2.655 1.00 0.00 C ATOM 104 CG MET A 9 16.271 6.400 1.536 1.00 0.00 C ATOM 105 SD MET A 9 16.980 8.054 1.732 1.00 0.00 S ATOM 106 CE MET A 9 18.556 7.721 0.909 1.00 0.00 C ATOM 0 H MET A 9 16.076 4.123 0.767 1.00 0.00 H new ATOM 0 HA MET A 9 18.622 4.870 1.730 1.00 0.00 H new ATOM 0 HB2 MET A 9 15.938 5.034 3.172 1.00 0.00 H new ATOM 0 HB3 MET A 9 17.323 6.085 3.393 1.00 0.00 H new ATOM 0 HG2 MET A 9 16.547 5.987 0.566 1.00 0.00 H new ATOM 0 HG3 MET A 9 15.183 6.453 1.562 1.00 0.00 H new ATOM 0 HE1 MET A 9 19.026 8.663 0.628 1.00 0.00 H new ATOM 0 HE2 MET A 9 19.213 7.176 1.587 1.00 0.00 H new ATOM 0 HE3 MET A 9 18.380 7.122 0.015 1.00 0.00 H new HETATM 116 N DBB A 10 17.061 2.465 3.374 1.00 0.00 N HETATM 117 CA DBB A 10 17.245 1.409 4.369 1.00 0.00 C HETATM 118 C DBB A 10 16.425 1.681 5.612 1.00 0.00 C HETATM 119 O DBB A 10 16.846 1.379 6.728 1.00 0.00 O HETATM 120 CB DBB A 10 16.833 0.058 3.774 1.00 0.00 C HETATM 121 CG DBB A 10 15.305 -0.062 3.761 1.00 0.00 C HETATM 0 HG3 DBB A 10 14.925 0.013 4.780 1.00 0.00 H new HETATM 0 HG2 DBB A 10 14.882 0.741 3.157 1.00 0.00 H new HETATM 0 HG1 DBB A 10 15.019 -1.025 3.337 1.00 0.00 H new HETATM 0 HB3 DBB A 10 17.223 -0.037 2.760 1.00 0.00 H new HETATM 0 HA DBB A 10 18.299 1.386 4.647 1.00 0.00 H new ATOM 128 N GLY A 11 15.244 2.236 5.409 1.00 0.00 N ATOM 129 CA GLY A 11 14.367 2.525 6.520 1.00 0.00 C ATOM 130 C GLY A 11 12.956 2.879 6.044 1.00 0.00 C ATOM 131 O GLY A 11 12.556 4.040 6.081 1.00 0.00 O ATOM 0 H GLY A 11 14.876 2.492 4.493 1.00 0.00 H new ATOM 0 HA2 GLY A 11 14.322 1.661 7.184 1.00 0.00 H new ATOM 0 HA3 GLY A 11 14.774 3.353 7.101 1.00 0.00 H new ATOM 135 N CYS A 12 12.211 1.870 5.583 1.00 0.00 N ATOM 136 CA CYS A 12 10.854 2.095 5.095 1.00 0.00 C ATOM 137 C CYS A 12 10.062 0.796 5.029 1.00 0.00 C ATOM 138 O CYS A 12 10.447 -0.220 5.609 1.00 0.00 O ATOM 139 CB CYS A 12 10.911 2.666 3.690 1.00 0.00 C ATOM 140 SG CYS A 12 11.522 1.383 2.580 1.00 0.00 S ATOM 0 H CYS A 12 12.524 0.900 5.539 1.00 0.00 H new ATOM 0 HA CYS A 12 10.367 2.782 5.787 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.922 3.000 3.376 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.566 3.537 3.661 1.00 0.00 H new ATOM 145 N GLY A 13 8.956 0.853 4.291 1.00 0.00 N ATOM 146 CA GLY A 13 8.088 -0.300 4.103 1.00 0.00 C ATOM 147 C GLY A 13 7.935 -0.617 2.622 1.00 0.00 C ATOM 148 O GLY A 13 6.977 -1.272 2.212 1.00 0.00 O ATOM 0 H GLY A 13 8.640 1.695 3.810 1.00 0.00 H new ATOM 0 HA2 GLY A 13 8.502 -1.163 4.625 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.110 -0.102 4.541 1.00 0.00 H new ATOM 152 N TRP A 14 8.888 -0.142 1.828 1.00 0.00 N ATOM 153 CA TRP A 14 8.867 -0.369 0.390 1.00 0.00 C ATOM 154 C TRP A 14 8.577 -1.840 0.077 1.00 0.00 C ATOM 155 O TRP A 14 7.485 -2.344 0.354 1.00 0.00 O ATOM 156 CB TRP A 14 10.216 0.048 -0.222 1.00 0.00 C ATOM 157 CG TRP A 14 11.331 -0.728 0.406 1.00 0.00 C ATOM 158 CD1 TRP A 14 11.286 -1.278 1.632 1.00 0.00 C ATOM 159 CD2 TRP A 14 12.640 -1.065 -0.144 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.482 -1.924 1.882 1.00 0.00 N ATOM 161 CE2 TRP A 14 13.351 -1.819 0.817 1.00 0.00 C ATOM 162 CE3 TRP A 14 13.278 -0.782 -1.364 1.00 0.00 C ATOM 163 CZ2 TRP A 14 14.644 -2.282 0.574 1.00 0.00 C ATOM 164 CZ3 TRP A 14 14.578 -1.246 -1.614 1.00 0.00 C ATOM 165 CH2 TRP A 14 15.261 -1.994 -0.648 1.00 0.00 C ATOM 0 H TRP A 14 9.685 0.403 2.157 1.00 0.00 H new ATOM 0 HA TRP A 14 8.072 0.235 -0.047 1.00 0.00 H new ATOM 0 HB2 TRP A 14 10.204 -0.125 -1.298 1.00 0.00 H new ATOM 0 HB3 TRP A 14 10.377 1.116 -0.072 1.00 0.00 H new ATOM 0 HD1 TRP A 14 10.449 -1.224 2.313 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.696 -2.418 2.748 1.00 0.00 H new ATOM 0 HE3 TRP A 14 12.763 -0.202 -2.116 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 15.165 -2.859 1.324 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 15.055 -1.025 -2.557 1.00 0.00 H new ATOM 0 HH2 TRP A 14 16.262 -2.348 -0.846 1.00 0.00 H new ATOM 176 N LEU A 15 9.555 -2.522 -0.508 1.00 0.00 N ATOM 177 CA LEU A 15 9.400 -3.924 -0.865 1.00 0.00 C ATOM 178 C LEU A 15 9.880 -4.822 0.274 1.00 0.00 C ATOM 179 O LEU A 15 9.264 -5.845 0.571 1.00 0.00 O ATOM 180 CB LEU A 15 10.208 -4.229 -2.133 1.00 0.00 C ATOM 181 CG LEU A 15 11.304 -3.170 -2.324 1.00 0.00 C ATOM 182 CD1 LEU A 15 12.331 -3.677 -3.337 1.00 0.00 C ATOM 183 CD2 LEU A 15 10.686 -1.855 -2.830 1.00 0.00 C ATOM 0 H LEU A 15 10.464 -2.125 -0.745 1.00 0.00 H new ATOM 0 HA LEU A 15 8.344 -4.121 -1.048 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.657 -5.220 -2.059 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.548 -4.242 -3.000 1.00 0.00 H new ATOM 0 HG LEU A 15 11.793 -2.986 -1.367 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.109 -2.926 -3.473 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.778 -4.601 -2.970 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.839 -3.866 -4.291 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.472 -1.111 -2.962 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.188 -2.030 -3.784 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.960 -1.491 -2.103 1.00 0.00 H new HETATM 195 N DBU A 16 10.983 -4.432 0.909 1.00 0.00 N HETATM 196 CA DBU A 16 11.519 -5.184 1.974 1.00 0.00 C HETATM 197 CB DBU A 16 12.634 -6.030 1.968 1.00 0.00 C HETATM 198 CG DBU A 16 13.505 -6.300 0.765 1.00 0.00 C HETATM 199 C DBU A 16 10.707 -4.973 3.227 1.00 0.00 C HETATM 200 O DBU A 16 9.931 -5.835 3.642 1.00 0.00 O HETATM 0 HG3 DBU A 16 12.901 -6.736 -0.031 1.00 0.00 H new HETATM 0 HG2 DBU A 16 13.944 -5.365 0.416 1.00 0.00 H new HETATM 0 HG1 DBU A 16 14.300 -6.994 1.039 1.00 0.00 H new HETATM 0 HB DBU A 16 12.893 -6.531 2.901 1.00 0.00 H new ATOM 206 N GLY A 17 10.886 -3.808 3.839 1.00 0.00 N ATOM 207 CA GLY A 17 10.160 -3.482 5.059 1.00 0.00 C ATOM 208 C GLY A 17 11.121 -3.135 6.187 1.00 0.00 C ATOM 209 O GLY A 17 11.074 -2.038 6.742 1.00 0.00 O ATOM 0 H GLY A 17 11.522 -3.080 3.514 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.491 -2.642 4.875 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.538 -4.327 5.353 1.00 0.00 H new ATOM 213 N LEU A 18 11.993 -4.079 6.518 1.00 0.00 N ATOM 214 CA LEU A 18 12.967 -3.865 7.581 1.00 0.00 C ATOM 215 C LEU A 18 14.327 -3.513 6.998 1.00 0.00 C ATOM 216 O LEU A 18 15.309 -3.378 7.729 1.00 0.00 O ATOM 217 CB LEU A 18 13.093 -5.119 8.447 1.00 0.00 C ATOM 218 CG LEU A 18 11.773 -5.379 9.173 1.00 0.00 C ATOM 219 CD1 LEU A 18 11.864 -6.700 9.940 1.00 0.00 C ATOM 220 CD2 LEU A 18 11.499 -4.238 10.153 1.00 0.00 C ATOM 0 H LEU A 18 12.046 -4.994 6.070 1.00 0.00 H new ATOM 0 HA LEU A 18 12.619 -3.036 8.197 1.00 0.00 H new ATOM 0 HB2 LEU A 18 13.353 -5.977 7.826 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.898 -4.993 9.171 1.00 0.00 H new ATOM 0 HG LEU A 18 10.963 -5.437 8.446 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.923 -6.886 10.458 1.00 0.00 H new ATOM 0 HD12 LEU A 18 12.061 -7.513 9.242 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.673 -6.643 10.668 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.558 -4.422 10.672 1.00 0.00 H new ATOM 0 HD22 LEU A 18 12.309 -4.181 10.880 1.00 0.00 H new ATOM 0 HD23 LEU A 18 11.434 -3.297 9.607 1.00 0.00 H new ATOM 232 N CYS A 19 14.385 -3.371 5.682 1.00 0.00 N ATOM 233 CA CYS A 19 15.639 -3.037 5.021 1.00 0.00 C ATOM 234 C CYS A 19 16.595 -4.217 5.066 1.00 0.00 C ATOM 235 O CYS A 19 17.500 -4.265 5.900 1.00 0.00 O ATOM 236 CB CYS A 19 16.288 -1.832 5.703 1.00 0.00 C ATOM 237 SG CYS A 19 17.684 -1.248 4.699 1.00 0.00 S ATOM 0 H CYS A 19 13.587 -3.480 5.056 1.00 0.00 H new ATOM 0 HA CYS A 19 15.423 -2.793 3.981 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.557 -1.034 5.828 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.633 -2.107 6.700 1.00 0.00 H new ATOM 242 N VAL A 20 16.391 -5.169 4.167 1.00 0.00 N ATOM 243 CA VAL A 20 17.246 -6.345 4.117 1.00 0.00 C ATOM 244 C VAL A 20 18.673 -5.950 3.744 1.00 0.00 C ATOM 245 O VAL A 20 19.635 -6.422 4.349 1.00 0.00 O ATOM 246 CB VAL A 20 16.703 -7.341 3.094 1.00 0.00 C ATOM 247 CG1 VAL A 20 17.622 -8.562 3.041 1.00 0.00 C ATOM 248 CG2 VAL A 20 15.293 -7.771 3.508 1.00 0.00 C ATOM 0 H VAL A 20 15.648 -5.151 3.468 1.00 0.00 H new ATOM 0 HA VAL A 20 17.256 -6.810 5.103 1.00 0.00 H new ATOM 0 HB VAL A 20 16.664 -6.876 2.109 1.00 0.00 H new ATOM 0 HG11 VAL A 20 17.238 -9.275 2.312 1.00 0.00 H new ATOM 0 HG12 VAL A 20 18.625 -8.250 2.750 1.00 0.00 H new ATOM 0 HG13 VAL A 20 17.659 -9.032 4.024 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.901 -8.482 2.781 1.00 0.00 H new ATOM 0 HG22 VAL A 20 15.330 -8.240 4.491 1.00 0.00 H new ATOM 0 HG23 VAL A 20 14.643 -6.897 3.547 1.00 0.00 H new ATOM 258 N ARG A 21 18.802 -5.080 2.745 1.00 0.00 N ATOM 259 CA ARG A 21 20.119 -4.629 2.305 1.00 0.00 C ATOM 260 C ARG A 21 20.918 -4.066 3.475 1.00 0.00 C ATOM 261 O ARG A 21 21.850 -4.726 3.901 1.00 0.00 O ATOM 262 CB ARG A 21 19.970 -3.558 1.223 1.00 0.00 C ATOM 263 CG ARG A 21 21.352 -3.149 0.714 1.00 0.00 C ATOM 264 CD ARG A 21 21.202 -2.086 -0.376 1.00 0.00 C ATOM 265 NE ARG A 21 22.513 -1.680 -0.869 1.00 0.00 N ATOM 266 CZ ARG A 21 23.166 -0.659 -0.323 1.00 0.00 C ATOM 267 NH1 ARG A 21 22.634 -0.002 0.672 1.00 0.00 N1+ ATOM 268 NH2 ARG A 21 24.337 -0.313 -0.782 1.00 0.00 N ATOM 269 OXT ARG A 21 20.584 -2.983 3.927 1.00 0.00 O ATOM 0 H ARG A 21 18.019 -4.677 2.230 1.00 0.00 H new ATOM 0 HA ARG A 21 20.655 -5.486 1.898 1.00 0.00 H new ATOM 0 HB2 ARG A 21 19.366 -3.940 0.400 1.00 0.00 H new ATOM 0 HB3 ARG A 21 19.448 -2.690 1.625 1.00 0.00 H new ATOM 0 HG2 ARG A 21 21.953 -2.760 1.536 1.00 0.00 H new ATOM 0 HG3 ARG A 21 21.877 -4.018 0.319 1.00 0.00 H new ATOM 0 HD2 ARG A 21 20.603 -2.479 -1.197 1.00 0.00 H new ATOM 0 HD3 ARG A 21 20.671 -1.221 0.021 1.00 0.00 H new ATOM 0 HE ARG A 21 22.936 -2.188 -1.646 1.00 0.00 H new ATOM 0 HH11 ARG A 21 21.718 -0.272 1.030 1.00 0.00 H new ATOM 0 HH12 ARG A 21 23.135 0.782 1.091 1.00 0.00 H new ATOM 0 HH21 ARG A 21 24.752 -0.826 -1.560 1.00 0.00 H new ATOM 0 HH22 ARG A 21 24.838 0.470 -0.363 1.00 0.00 H new TER 283 ARG A 21