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 HB1 : A 7 DAL CB : A 12 CYS SG :(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+ -126:sc= 0.112 (180deg=0) USER MOD Single : A 9 MET CE :methyl -129:sc= -2.11 (180deg=-7.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 19.160 2.473 -11.590 1.00 0.00 N ATOM 2 CA ALA A 1 18.926 1.860 -10.253 1.00 0.00 C ATOM 3 C ALA A 1 17.531 2.230 -9.763 1.00 0.00 C ATOM 4 O ALA A 1 16.681 2.661 -10.542 1.00 0.00 O ATOM 5 CB ALA A 1 19.979 2.374 -9.269 1.00 0.00 C ATOM 0 H1 ALA A 1 19.447 1.735 -12.265 1.00 0.00 H new ATOM 0 H2 ALA A 1 18.284 2.925 -11.923 1.00 0.00 H new ATOM 0 H3 ALA A 1 19.912 3.188 -11.517 1.00 0.00 H new ATOM 0 HA ALA A 1 19.003 0.775 -10.326 1.00 0.00 H new ATOM 0 HB1 ALA A 1 19.810 1.927 -8.289 1.00 0.00 H new ATOM 0 HB2 ALA A 1 20.973 2.103 -9.625 1.00 0.00 H new ATOM 0 HB3 ALA A 1 19.905 3.459 -9.191 1.00 0.00 H new ATOM 13 N GLY A 2 17.303 2.061 -8.464 1.00 0.00 N ATOM 14 CA GLY A 2 16.007 2.381 -7.877 1.00 0.00 C ATOM 15 C GLY A 2 15.919 3.863 -7.531 1.00 0.00 C ATOM 16 O GLY A 2 16.816 4.640 -7.860 1.00 0.00 O ATOM 0 H GLY A 2 17.994 1.707 -7.802 1.00 0.00 H new ATOM 0 HA2 GLY A 2 15.212 2.118 -8.575 1.00 0.00 H new ATOM 0 HA3 GLY A 2 15.853 1.784 -6.978 1.00 0.00 H new ATOM 20 N GLY A 3 14.833 4.250 -6.870 1.00 0.00 N ATOM 21 CA GLY A 3 14.641 5.645 -6.490 1.00 0.00 C ATOM 22 C GLY A 3 15.733 6.112 -5.533 1.00 0.00 C ATOM 23 O GLY A 3 16.251 7.221 -5.663 1.00 0.00 O ATOM 0 H GLY A 3 14.079 3.624 -6.588 1.00 0.00 H new ATOM 0 HA2 GLY A 3 14.644 6.271 -7.382 1.00 0.00 H new ATOM 0 HA3 GLY A 3 13.665 5.765 -6.019 1.00 0.00 H new HETATM 27 N DBU A 4 16.081 5.261 -4.572 1.00 0.00 N HETATM 28 CA DBU A 4 17.080 5.593 -3.631 1.00 0.00 C HETATM 29 CB DBU A 4 18.447 5.312 -3.653 1.00 0.00 C HETATM 30 CG DBU A 4 19.047 4.547 -4.797 1.00 0.00 C HETATM 31 C DBU A 4 16.465 6.361 -2.491 1.00 0.00 C HETATM 32 O DBU A 4 17.084 7.206 -1.848 1.00 0.00 O HETATM 0 HG3 DBU A 4 18.579 3.565 -4.863 1.00 0.00 H new HETATM 0 HG2 DBU A 4 18.879 5.091 -5.726 1.00 0.00 H new HETATM 0 HG1 DBU A 4 20.118 4.429 -4.634 1.00 0.00 H new HETATM 0 HB DBU A 4 19.083 5.650 -2.835 1.00 0.00 H new ATOM 38 N ILE A 5 15.199 6.046 -2.251 1.00 0.00 N ATOM 39 CA ILE A 5 14.452 6.707 -1.190 1.00 0.00 C ATOM 40 C ILE A 5 13.335 5.837 -0.624 1.00 0.00 C ATOM 41 O ILE A 5 13.171 5.753 0.592 1.00 0.00 O ATOM 42 CB ILE A 5 13.859 8.013 -1.718 1.00 0.00 C ATOM 43 CG1 ILE A 5 14.847 9.152 -1.492 1.00 0.00 C ATOM 44 CG2 ILE A 5 12.564 8.337 -0.969 1.00 0.00 C ATOM 45 CD1 ILE A 5 15.855 9.210 -2.638 1.00 0.00 C ATOM 0 H ILE A 5 14.672 5.344 -2.771 1.00 0.00 H new ATOM 0 HA ILE A 5 15.153 6.903 -0.379 1.00 0.00 H new ATOM 0 HB ILE A 5 13.653 7.900 -2.782 1.00 0.00 H new ATOM 0 HG12 ILE A 5 14.312 10.099 -1.420 1.00 0.00 H new ATOM 0 HG13 ILE A 5 15.369 9.008 -0.546 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.147 9.269 -1.350 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.846 7.530 -1.118 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.776 8.443 0.095 1.00 0.00 H new ATOM 0 HD11 ILE A 5 16.555 10.027 -2.466 1.00 0.00 H new ATOM 0 HD12 ILE A 5 16.402 8.268 -2.690 1.00 0.00 H new ATOM 0 HD13 ILE A 5 15.328 9.376 -3.578 1.00 0.00 H new ATOM 57 N PRO A 6 12.548 5.219 -1.459 1.00 0.00 N ATOM 58 CA PRO A 6 11.413 4.383 -0.992 1.00 0.00 C ATOM 59 C PRO A 6 11.885 3.335 -0.014 1.00 0.00 C ATOM 60 O PRO A 6 11.179 3.000 0.933 1.00 0.00 O ATOM 61 CB PRO A 6 10.871 3.735 -2.262 1.00 0.00 C ATOM 62 CG PRO A 6 11.325 4.626 -3.372 1.00 0.00 C ATOM 63 CD PRO A 6 12.649 5.230 -2.923 1.00 0.00 C ATOM 0 HA PRO A 6 10.656 4.967 -0.468 1.00 0.00 H new ATOM 0 HB2 PRO A 6 11.257 2.723 -2.385 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.784 3.661 -2.235 1.00 0.00 H new ATOM 0 HG2 PRO A 6 11.449 4.062 -4.297 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.589 5.406 -3.570 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.498 4.642 -3.272 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.781 6.241 -3.309 1.00 0.00 H new HETATM 71 N DAL A 7 13.088 2.825 -0.252 1.00 0.00 N HETATM 72 CA DAL A 7 13.651 1.814 0.616 1.00 0.00 C HETATM 73 CB DAL A 7 13.405 2.217 2.057 1.00 0.00 C HETATM 74 C DAL A 7 15.145 1.607 0.378 1.00 0.00 C HETATM 75 O DAL A 7 15.810 0.927 1.156 1.00 0.00 O HETATM 0 HB3 DAL A 7 13.880 3.178 2.252 1.00 0.00 H new HETATM 0 HA DAL A 7 13.162 0.865 0.394 1.00 0.00 H new HETATM 0 H2 DAL A 7 13.158 2.724 -1.265 1.00 0.00 H new ATOM 80 N LEU A 8 15.676 2.186 -0.693 1.00 0.00 N ATOM 81 CA LEU A 8 17.090 2.031 -0.986 1.00 0.00 C ATOM 82 C LEU A 8 17.906 2.656 0.132 1.00 0.00 C ATOM 83 O LEU A 8 19.047 2.267 0.385 1.00 0.00 O ATOM 84 CB LEU A 8 17.430 2.697 -2.320 1.00 0.00 C ATOM 85 CG LEU A 8 16.404 2.295 -3.388 1.00 0.00 C ATOM 86 CD1 LEU A 8 17.045 2.393 -4.773 1.00 0.00 C ATOM 87 CD2 LEU A 8 15.925 0.856 -3.157 1.00 0.00 C ATOM 0 H LEU A 8 15.157 2.757 -1.360 1.00 0.00 H new ATOM 0 HA LEU A 8 17.328 0.970 -1.059 1.00 0.00 H new ATOM 0 HB2 LEU A 8 17.438 3.781 -2.202 1.00 0.00 H new ATOM 0 HB3 LEU A 8 18.431 2.403 -2.637 1.00 0.00 H new ATOM 0 HG LEU A 8 15.550 2.969 -3.323 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.317 2.108 -5.532 1.00 0.00 H new ATOM 0 HD12 LEU A 8 17.372 3.417 -4.951 1.00 0.00 H new ATOM 0 HD13 LEU A 8 17.904 1.724 -4.825 1.00 0.00 H new ATOM 0 HD21 LEU A 8 15.198 0.587 -3.923 1.00 0.00 H new ATOM 0 HD22 LEU A 8 16.776 0.177 -3.210 1.00 0.00 H new ATOM 0 HD23 LEU A 8 15.461 0.781 -2.174 1.00 0.00 H new ATOM 99 N MET A 9 17.301 3.630 0.802 1.00 0.00 N ATOM 100 CA MET A 9 17.959 4.319 1.898 1.00 0.00 C ATOM 101 C MET A 9 18.260 3.324 3.017 1.00 0.00 C ATOM 102 O MET A 9 19.325 3.367 3.632 1.00 0.00 O ATOM 103 CB MET A 9 17.045 5.425 2.422 1.00 0.00 C ATOM 104 CG MET A 9 16.528 6.247 1.249 1.00 0.00 C ATOM 105 SD MET A 9 15.730 7.748 1.869 1.00 0.00 S ATOM 106 CE MET A 9 14.375 6.941 2.757 1.00 0.00 C ATOM 0 H MET A 9 16.356 3.958 0.603 1.00 0.00 H new ATOM 0 HA MET A 9 18.893 4.758 1.547 1.00 0.00 H new ATOM 0 HB2 MET A 9 16.211 4.992 2.974 1.00 0.00 H new ATOM 0 HB3 MET A 9 17.590 6.064 3.117 1.00 0.00 H new ATOM 0 HG2 MET A 9 17.351 6.508 0.584 1.00 0.00 H new ATOM 0 HG3 MET A 9 15.819 5.660 0.664 1.00 0.00 H new ATOM 0 HE1 MET A 9 13.427 7.389 2.459 1.00 0.00 H new ATOM 0 HE2 MET A 9 14.365 5.878 2.517 1.00 0.00 H new ATOM 0 HE3 MET A 9 14.516 7.069 3.830 1.00 0.00 H new HETATM 116 N DBB A 10 17.315 2.415 3.258 1.00 0.00 N HETATM 117 CA DBB A 10 17.492 1.397 4.289 1.00 0.00 C HETATM 118 C DBB A 10 16.676 1.716 5.531 1.00 0.00 C HETATM 119 O DBB A 10 17.136 1.502 6.651 1.00 0.00 O HETATM 120 CB DBB A 10 17.089 0.026 3.736 1.00 0.00 C HETATM 121 CG DBB A 10 15.570 -0.129 3.798 1.00 0.00 C HETATM 0 HG3 DBB A 10 15.238 -0.045 4.833 1.00 0.00 H new HETATM 0 HG2 DBB A 10 15.100 0.653 3.202 1.00 0.00 H new HETATM 0 HG1 DBB A 10 15.287 -1.105 3.404 1.00 0.00 H new HETATM 0 HB3 DBB A 10 17.433 -0.077 2.707 1.00 0.00 H new HETATM 0 HA DBB A 10 18.544 1.383 4.575 1.00 0.00 H new ATOM 128 N GLY A 11 15.469 2.227 5.334 1.00 0.00 N ATOM 129 CA GLY A 11 14.623 2.561 6.466 1.00 0.00 C ATOM 130 C GLY A 11 13.230 2.996 6.021 1.00 0.00 C ATOM 131 O GLY A 11 12.857 4.160 6.164 1.00 0.00 O ATOM 0 H GLY A 11 15.061 2.416 4.418 1.00 0.00 H new ATOM 0 HA2 GLY A 11 14.541 1.698 7.126 1.00 0.00 H new ATOM 0 HA3 GLY A 11 15.087 3.361 7.043 1.00 0.00 H new ATOM 135 N CYS A 12 12.473 2.057 5.463 1.00 0.00 N ATOM 136 CA CYS A 12 11.130 2.354 4.979 1.00 0.00 C ATOM 137 C CYS A 12 10.234 1.124 5.045 1.00 0.00 C ATOM 138 O CYS A 12 10.512 0.164 5.766 1.00 0.00 O ATOM 139 CB CYS A 12 11.237 2.763 3.526 1.00 0.00 C ATOM 140 SG CYS A 12 11.931 1.359 2.636 1.00 0.00 S ATOM 0 H CYS A 12 12.765 1.088 5.335 1.00 0.00 H new ATOM 0 HA CYS A 12 10.702 3.141 5.600 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.258 3.028 3.126 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.873 3.641 3.418 1.00 0.00 H new ATOM 145 N GLY A 13 9.171 1.161 4.246 1.00 0.00 N ATOM 146 CA GLY A 13 8.232 0.054 4.156 1.00 0.00 C ATOM 147 C GLY A 13 8.213 -0.474 2.731 1.00 0.00 C ATOM 148 O GLY A 13 7.390 -1.317 2.376 1.00 0.00 O ATOM 0 H GLY A 13 8.940 1.954 3.648 1.00 0.00 H new ATOM 0 HA2 GLY A 13 8.520 -0.739 4.846 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.235 0.383 4.447 1.00 0.00 H new ATOM 152 N TRP A 14 9.131 0.042 1.922 1.00 0.00 N ATOM 153 CA TRP A 14 9.235 -0.368 0.531 1.00 0.00 C ATOM 154 C TRP A 14 9.118 -1.884 0.425 1.00 0.00 C ATOM 155 O TRP A 14 8.963 -2.574 1.432 1.00 0.00 O ATOM 156 CB TRP A 14 10.583 0.097 -0.033 1.00 0.00 C ATOM 157 CG TRP A 14 11.654 -0.836 0.438 1.00 0.00 C ATOM 158 CD1 TRP A 14 11.644 -1.457 1.631 1.00 0.00 C ATOM 159 CD2 TRP A 14 12.885 -1.256 -0.231 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.779 -2.240 1.744 1.00 0.00 N ATOM 161 CE2 TRP A 14 13.576 -2.149 0.622 1.00 0.00 C ATOM 162 CE3 TRP A 14 13.462 -0.956 -1.480 1.00 0.00 C ATOM 163 CZ2 TRP A 14 14.792 -2.724 0.252 1.00 0.00 C ATOM 164 CZ3 TRP A 14 14.688 -1.532 -1.854 1.00 0.00 C ATOM 165 CH2 TRP A 14 15.351 -2.415 -0.991 1.00 0.00 C ATOM 0 H TRP A 14 9.813 0.745 2.207 1.00 0.00 H new ATOM 0 HA TRP A 14 8.427 0.085 -0.043 1.00 0.00 H new ATOM 0 HB2 TRP A 14 10.550 0.114 -1.122 1.00 0.00 H new ATOM 0 HB3 TRP A 14 10.798 1.114 0.295 1.00 0.00 H new ATOM 0 HD1 TRP A 14 10.873 -1.360 2.381 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.999 -2.814 2.558 1.00 0.00 H new ATOM 0 HE3 TRP A 14 12.959 -0.279 -2.155 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 15.298 -3.403 0.922 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 15.122 -1.293 -2.813 1.00 0.00 H new ATOM 0 HH2 TRP A 14 16.292 -2.856 -1.286 1.00 0.00 H new ATOM 176 N LEU A 15 9.190 -2.394 -0.799 1.00 0.00 N ATOM 177 CA LEU A 15 9.090 -3.832 -1.026 1.00 0.00 C ATOM 178 C LEU A 15 9.581 -4.615 0.192 1.00 0.00 C ATOM 179 O LEU A 15 9.030 -5.664 0.527 1.00 0.00 O ATOM 180 CB LEU A 15 9.922 -4.217 -2.254 1.00 0.00 C ATOM 181 CG LEU A 15 11.293 -3.545 -2.168 1.00 0.00 C ATOM 182 CD1 LEU A 15 12.270 -4.255 -3.104 1.00 0.00 C ATOM 183 CD2 LEU A 15 11.167 -2.074 -2.576 1.00 0.00 C ATOM 0 H LEU A 15 9.316 -1.838 -1.645 1.00 0.00 H new ATOM 0 HA LEU A 15 8.043 -4.081 -1.195 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.038 -5.300 -2.304 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.410 -3.909 -3.165 1.00 0.00 H new ATOM 0 HG LEU A 15 11.664 -3.607 -1.145 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.247 -3.775 -3.042 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.360 -5.301 -2.811 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.901 -4.196 -4.128 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.144 -1.594 -2.515 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.795 -2.011 -3.599 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.472 -1.569 -1.905 1.00 0.00 H new HETATM 195 N DBU A 16 10.611 -4.097 0.855 1.00 0.00 N HETATM 196 CA DBU A 16 11.149 -4.721 2.002 1.00 0.00 C HETATM 197 CB DBU A 16 12.185 -5.658 2.095 1.00 0.00 C HETATM 198 CG DBU A 16 12.961 -6.200 0.921 1.00 0.00 C HETATM 199 C DBU A 16 10.423 -4.232 3.233 1.00 0.00 C HETATM 200 O DBU A 16 9.331 -4.700 3.554 1.00 0.00 O HETATM 0 HG3 DBU A 16 12.279 -6.701 0.234 1.00 0.00 H new HETATM 0 HG2 DBU A 16 13.459 -5.380 0.404 1.00 0.00 H new HETATM 0 HG1 DBU A 16 13.707 -6.912 1.275 1.00 0.00 H new HETATM 0 HB DBU A 16 12.450 -6.022 3.088 1.00 0.00 H new ATOM 206 N GLY A 17 11.027 -3.274 3.933 1.00 0.00 N ATOM 207 CA GLY A 17 10.416 -2.720 5.137 1.00 0.00 C ATOM 208 C GLY A 17 11.396 -2.719 6.306 1.00 0.00 C ATOM 209 O GLY A 17 11.486 -1.744 7.051 1.00 0.00 O ATOM 0 H GLY A 17 11.931 -2.869 3.689 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.079 -1.702 4.941 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.533 -3.303 5.400 1.00 0.00 H new ATOM 213 N LEU A 18 12.128 -3.816 6.461 1.00 0.00 N ATOM 214 CA LEU A 18 13.098 -3.927 7.545 1.00 0.00 C ATOM 215 C LEU A 18 14.520 -3.858 6.997 1.00 0.00 C ATOM 216 O LEU A 18 15.438 -4.470 7.542 1.00 0.00 O ATOM 217 CB LEU A 18 12.897 -5.246 8.298 1.00 0.00 C ATOM 218 CG LEU A 18 11.560 -5.213 9.041 1.00 0.00 C ATOM 219 CD1 LEU A 18 11.257 -6.601 9.611 1.00 0.00 C ATOM 220 CD2 LEU A 18 11.636 -4.199 10.185 1.00 0.00 C ATOM 0 H LEU A 18 12.070 -4.635 5.856 1.00 0.00 H new ATOM 0 HA LEU A 18 12.945 -3.095 8.232 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.916 -6.082 7.599 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.713 -5.402 9.004 1.00 0.00 H new ATOM 0 HG LEU A 18 10.769 -4.923 8.350 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.304 -6.577 10.140 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.202 -7.324 8.797 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.049 -6.891 10.302 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.683 -4.176 10.714 1.00 0.00 H new ATOM 0 HD22 LEU A 18 12.428 -4.488 10.876 1.00 0.00 H new ATOM 0 HD23 LEU A 18 11.851 -3.210 9.781 1.00 0.00 H new ATOM 232 N CYS A 19 14.692 -3.113 5.907 1.00 0.00 N ATOM 233 CA CYS A 19 16.004 -2.976 5.286 1.00 0.00 C ATOM 234 C CYS A 19 16.860 -4.205 5.574 1.00 0.00 C ATOM 235 O CYS A 19 17.695 -4.199 6.478 1.00 0.00 O ATOM 236 CB CYS A 19 16.717 -1.729 5.813 1.00 0.00 C ATOM 237 SG CYS A 19 18.013 -1.240 4.643 1.00 0.00 S ATOM 0 H CYS A 19 13.945 -2.599 5.440 1.00 0.00 H new ATOM 0 HA CYS A 19 15.861 -2.881 4.210 1.00 0.00 H new ATOM 0 HB2 CYS A 19 16.003 -0.916 5.943 1.00 0.00 H new ATOM 0 HB3 CYS A 19 17.152 -1.931 6.792 1.00 0.00 H new ATOM 242 N VAL A 20 16.642 -5.257 4.795 1.00 0.00 N ATOM 243 CA VAL A 20 17.394 -6.495 4.964 1.00 0.00 C ATOM 244 C VAL A 20 18.555 -6.555 3.976 1.00 0.00 C ATOM 245 O VAL A 20 19.380 -7.467 4.024 1.00 0.00 O ATOM 246 CB VAL A 20 16.472 -7.694 4.743 1.00 0.00 C ATOM 247 CG1 VAL A 20 15.519 -7.832 5.933 1.00 0.00 C ATOM 248 CG2 VAL A 20 15.658 -7.472 3.465 1.00 0.00 C ATOM 0 H VAL A 20 15.954 -5.279 4.043 1.00 0.00 H new ATOM 0 HA VAL A 20 17.794 -6.523 5.978 1.00 0.00 H new ATOM 0 HB VAL A 20 17.068 -8.602 4.648 1.00 0.00 H new ATOM 0 HG11 VAL A 20 14.862 -8.687 5.775 1.00 0.00 H new ATOM 0 HG12 VAL A 20 16.096 -7.981 6.846 1.00 0.00 H new ATOM 0 HG13 VAL A 20 14.920 -6.926 6.026 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.998 -8.324 3.301 1.00 0.00 H new ATOM 0 HG22 VAL A 20 15.062 -6.565 3.566 1.00 0.00 H new ATOM 0 HG23 VAL A 20 16.334 -7.369 2.616 1.00 0.00 H new ATOM 258 N ARG A 21 18.610 -5.574 3.082 1.00 0.00 N ATOM 259 CA ARG A 21 19.670 -5.520 2.082 1.00 0.00 C ATOM 260 C ARG A 21 20.995 -5.976 2.683 1.00 0.00 C ATOM 261 O ARG A 21 21.818 -6.480 1.938 1.00 0.00 O ATOM 262 CB ARG A 21 19.814 -4.096 1.551 1.00 0.00 C ATOM 263 CG ARG A 21 20.504 -3.233 2.603 1.00 0.00 C ATOM 264 CD ARG A 21 20.680 -1.818 2.064 1.00 0.00 C ATOM 265 NE ARG A 21 21.924 -1.256 2.566 1.00 0.00 N ATOM 266 CZ ARG A 21 22.303 -0.023 2.248 1.00 0.00 C ATOM 267 NH1 ARG A 21 21.550 0.713 1.478 1.00 0.00 N1+ ATOM 268 NH2 ARG A 21 23.433 0.449 2.698 1.00 0.00 N ATOM 269 OXT ARG A 21 21.167 -5.812 3.880 1.00 0.00 O ATOM 0 H ARG A 21 17.937 -4.809 3.029 1.00 0.00 H new ATOM 0 HA ARG A 21 19.405 -6.188 1.262 1.00 0.00 H new ATOM 0 HB2 ARG A 21 20.393 -4.097 0.628 1.00 0.00 H new ATOM 0 HB3 ARG A 21 18.834 -3.684 1.312 1.00 0.00 H new ATOM 0 HG2 ARG A 21 19.912 -3.214 3.518 1.00 0.00 H new ATOM 0 HG3 ARG A 21 21.474 -3.659 2.859 1.00 0.00 H new ATOM 0 HD2 ARG A 21 20.689 -1.832 0.974 1.00 0.00 H new ATOM 0 HD3 ARG A 21 19.839 -1.195 2.368 1.00 0.00 H new ATOM 0 HE ARG A 21 22.517 -1.820 3.174 1.00 0.00 H new ATOM 0 HH11 ARG A 21 20.670 0.342 1.120 1.00 0.00 H new ATOM 0 HH12 ARG A 21 21.841 1.660 1.234 1.00 0.00 H new ATOM 0 HH21 ARG A 21 24.026 -0.129 3.294 1.00 0.00 H new ATOM 0 HH22 ARG A 21 23.724 1.396 2.454 1.00 0.00 H new TER 283 ARG A 21