USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, 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 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+ -172:sc= 0 (180deg=-0.0499) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 9.448 0.424 -8.133 1.00 0.00 N ATOM 2 CA ALA A 1 8.594 0.707 -6.945 1.00 0.00 C ATOM 3 C ALA A 1 9.179 1.882 -6.169 1.00 0.00 C ATOM 4 O ALA A 1 8.455 2.797 -5.771 1.00 0.00 O ATOM 5 CB ALA A 1 8.542 -0.534 -6.049 1.00 0.00 C ATOM 0 H1 ALA A 1 8.981 -0.284 -8.735 1.00 0.00 H new ATOM 0 H2 ALA A 1 9.590 1.300 -8.675 1.00 0.00 H new ATOM 0 H3 ALA A 1 10.369 0.058 -7.819 1.00 0.00 H new ATOM 0 HA ALA A 1 7.584 0.958 -7.270 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.918 -0.329 -5.179 1.00 0.00 H new ATOM 0 HB2 ALA A 1 8.121 -1.369 -6.609 1.00 0.00 H new ATOM 0 HB3 ALA A 1 9.550 -0.788 -5.720 1.00 0.00 H new ATOM 13 N GLY A 2 10.491 1.853 -5.961 1.00 0.00 N ATOM 14 CA GLY A 2 11.163 2.923 -5.232 1.00 0.00 C ATOM 15 C GLY A 2 12.293 3.520 -6.065 1.00 0.00 C ATOM 16 O GLY A 2 13.126 2.795 -6.609 1.00 0.00 O ATOM 0 H GLY A 2 11.106 1.106 -6.284 1.00 0.00 H new ATOM 0 HA2 GLY A 2 10.444 3.701 -4.975 1.00 0.00 H new ATOM 0 HA3 GLY A 2 11.562 2.536 -4.295 1.00 0.00 H new ATOM 20 N GLY A 3 12.312 4.847 -6.160 1.00 0.00 N ATOM 21 CA GLY A 3 13.343 5.532 -6.933 1.00 0.00 C ATOM 22 C GLY A 3 14.562 5.840 -6.069 1.00 0.00 C ATOM 23 O GLY A 3 15.591 6.292 -6.572 1.00 0.00 O ATOM 0 H GLY A 3 11.632 5.464 -5.716 1.00 0.00 H new ATOM 0 HA2 GLY A 3 13.640 4.912 -7.779 1.00 0.00 H new ATOM 0 HA3 GLY A 3 12.940 6.458 -7.343 1.00 0.00 H new HETATM 27 N DBU A 4 14.437 5.598 -4.770 1.00 0.00 N HETATM 28 CA DBU A 4 15.496 5.846 -3.872 1.00 0.00 C HETATM 29 CB DBU A 4 16.845 5.472 -3.921 1.00 0.00 C HETATM 30 CG DBU A 4 17.459 4.665 -5.039 1.00 0.00 C HETATM 31 C DBU A 4 15.017 6.652 -2.695 1.00 0.00 C HETATM 32 O DBU A 4 15.095 7.878 -2.715 1.00 0.00 O HETATM 0 HG3 DBU A 4 16.959 3.699 -5.108 1.00 0.00 H new HETATM 0 HG2 DBU A 4 17.343 5.201 -5.981 1.00 0.00 H new HETATM 0 HG1 DBU A 4 18.519 4.511 -4.837 1.00 0.00 H new HETATM 0 HB DBU A 4 17.492 5.783 -3.101 1.00 0.00 H new HETATM 0 H2 DBU A 4 13.503 5.954 -4.568 1.00 0.00 H new ATOM 38 N ILE A 5 14.531 5.957 -1.667 1.00 0.00 N ATOM 39 CA ILE A 5 14.046 6.617 -0.455 1.00 0.00 C ATOM 40 C ILE A 5 12.951 5.792 0.215 1.00 0.00 C ATOM 41 O ILE A 5 12.938 5.630 1.436 1.00 0.00 O ATOM 42 CB ILE A 5 13.513 8.014 -0.780 1.00 0.00 C ATOM 43 CG1 ILE A 5 14.640 9.042 -0.589 1.00 0.00 C ATOM 44 CG2 ILE A 5 12.343 8.356 0.154 1.00 0.00 C ATOM 45 CD1 ILE A 5 14.709 9.497 0.876 1.00 0.00 C ATOM 0 H ILE A 5 14.463 4.939 -1.649 1.00 0.00 H new ATOM 0 HA ILE A 5 14.886 6.707 0.234 1.00 0.00 H new ATOM 0 HB ILE A 5 13.164 8.038 -1.812 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.593 8.605 -0.886 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.469 9.903 -1.236 1.00 0.00 H new ATOM 0 HG21 ILE A 5 11.968 9.352 -0.082 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.545 7.626 0.019 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.685 8.333 1.189 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.512 10.225 0.994 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.761 9.954 1.160 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.903 8.636 1.516 1.00 0.00 H new ATOM 57 N PRO A 6 12.031 5.286 -0.556 1.00 0.00 N ATOM 58 CA PRO A 6 10.896 4.477 -0.034 1.00 0.00 C ATOM 59 C PRO A 6 11.385 3.181 0.587 1.00 0.00 C ATOM 60 O PRO A 6 10.591 2.367 1.043 1.00 0.00 O ATOM 61 CB PRO A 6 10.027 4.197 -1.269 1.00 0.00 C ATOM 62 CG PRO A 6 10.512 5.132 -2.327 1.00 0.00 C ATOM 63 CD PRO A 6 11.973 5.422 -2.011 1.00 0.00 C ATOM 0 HA PRO A 6 10.349 4.996 0.753 1.00 0.00 H new ATOM 0 HB2 PRO A 6 10.125 3.160 -1.589 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.972 4.366 -1.052 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.410 4.685 -3.316 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.926 6.051 -2.331 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.640 4.718 -2.509 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.265 6.421 -2.334 1.00 0.00 H new HETATM 71 N DAL A 7 12.701 3.010 0.594 1.00 0.00 N HETATM 72 CA DAL A 7 13.312 1.812 1.157 1.00 0.00 C HETATM 73 CB DAL A 7 13.386 1.926 2.676 1.00 0.00 C HETATM 74 C DAL A 7 14.728 1.622 0.625 1.00 0.00 C HETATM 75 O DAL A 7 15.478 0.776 1.106 1.00 0.00 O HETATM 0 HB1 DAL A 7 13.844 1.026 3.087 1.00 0.00 H new HETATM 0 HA DAL A 7 12.696 0.960 0.869 1.00 0.00 H new ATOM 80 N LEU A 8 15.104 2.428 -0.349 1.00 0.00 N ATOM 81 CA LEU A 8 16.444 2.351 -0.899 1.00 0.00 C ATOM 82 C LEU A 8 17.443 2.723 0.188 1.00 0.00 C ATOM 83 O LEU A 8 18.530 2.152 0.284 1.00 0.00 O ATOM 84 CB LEU A 8 16.569 3.315 -2.077 1.00 0.00 C ATOM 85 CG LEU A 8 15.919 2.702 -3.324 1.00 0.00 C ATOM 86 CD1 LEU A 8 16.918 1.777 -4.012 1.00 0.00 C ATOM 87 CD2 LEU A 8 14.666 1.907 -2.933 1.00 0.00 C ATOM 0 H LEU A 8 14.507 3.138 -0.773 1.00 0.00 H new ATOM 0 HA LEU A 8 16.646 1.339 -1.250 1.00 0.00 H new ATOM 0 HB2 LEU A 8 16.089 4.263 -1.835 1.00 0.00 H new ATOM 0 HB3 LEU A 8 17.620 3.530 -2.272 1.00 0.00 H new ATOM 0 HG LEU A 8 15.630 3.502 -4.005 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.458 1.340 -4.899 1.00 0.00 H new ATOM 0 HD12 LEU A 8 17.800 2.347 -4.304 1.00 0.00 H new ATOM 0 HD13 LEU A 8 17.210 0.982 -3.326 1.00 0.00 H new ATOM 0 HD21 LEU A 8 14.214 1.477 -3.827 1.00 0.00 H new ATOM 0 HD22 LEU A 8 14.942 1.107 -2.246 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.950 2.571 -2.448 1.00 0.00 H new ATOM 99 N MET A 9 17.053 3.700 1.001 1.00 0.00 N ATOM 100 CA MET A 9 17.895 4.180 2.090 1.00 0.00 C ATOM 101 C MET A 9 18.142 3.064 3.103 1.00 0.00 C ATOM 102 O MET A 9 19.258 2.896 3.596 1.00 0.00 O ATOM 103 CB MET A 9 17.186 5.337 2.787 1.00 0.00 C ATOM 104 CG MET A 9 16.707 6.336 1.744 1.00 0.00 C ATOM 105 SD MET A 9 17.319 7.988 2.156 1.00 0.00 S ATOM 106 CE MET A 9 18.688 8.022 0.973 1.00 0.00 C ATOM 0 H MET A 9 16.154 4.176 0.925 1.00 0.00 H new ATOM 0 HA MET A 9 18.852 4.508 1.684 1.00 0.00 H new ATOM 0 HB2 MET A 9 16.341 4.965 3.366 1.00 0.00 H new ATOM 0 HB3 MET A 9 17.863 5.824 3.489 1.00 0.00 H new ATOM 0 HG2 MET A 9 17.061 6.043 0.756 1.00 0.00 H new ATOM 0 HG3 MET A 9 15.618 6.341 1.704 1.00 0.00 H new ATOM 0 HE1 MET A 9 19.216 8.972 1.055 1.00 0.00 H new ATOM 0 HE2 MET A 9 19.376 7.204 1.189 1.00 0.00 H new ATOM 0 HE3 MET A 9 18.298 7.910 -0.039 1.00 0.00 H new HETATM 116 N DBB A 10 17.094 2.298 3.405 1.00 0.00 N HETATM 117 CA DBB A 10 17.215 1.195 4.354 1.00 0.00 C HETATM 118 C DBB A 10 16.338 1.412 5.575 1.00 0.00 C HETATM 119 O DBB A 10 16.669 0.973 6.676 1.00 0.00 O HETATM 120 CB DBB A 10 16.828 -0.119 3.674 1.00 0.00 C HETATM 121 CG DBB A 10 15.304 -0.295 3.702 1.00 0.00 C HETATM 0 HG3 DBB A 10 14.959 -0.311 4.736 1.00 0.00 H new HETATM 0 HG2 DBB A 10 14.832 0.534 3.175 1.00 0.00 H new HETATM 0 HG1 DBB A 10 15.037 -1.233 3.216 1.00 0.00 H new HETATM 0 HB3 DBB A 10 17.184 -0.124 2.644 1.00 0.00 H new HETATM 0 HA DBB A 10 18.253 1.151 4.684 1.00 0.00 H new ATOM 128 N GLY A 11 15.217 2.081 5.374 1.00 0.00 N ATOM 129 CA GLY A 11 14.305 2.333 6.465 1.00 0.00 C ATOM 130 C GLY A 11 12.936 2.771 5.952 1.00 0.00 C ATOM 131 O GLY A 11 12.602 3.956 5.978 1.00 0.00 O ATOM 0 H GLY A 11 14.922 2.455 4.472 1.00 0.00 H new ATOM 0 HA2 GLY A 11 14.198 1.432 7.069 1.00 0.00 H new ATOM 0 HA3 GLY A 11 14.716 3.105 7.115 1.00 0.00 H new ATOM 135 N CYS A 12 12.150 1.805 5.482 1.00 0.00 N ATOM 136 CA CYS A 12 10.819 2.100 4.960 1.00 0.00 C ATOM 137 C CYS A 12 9.935 0.859 4.972 1.00 0.00 C ATOM 138 O CYS A 12 10.100 -0.038 5.799 1.00 0.00 O ATOM 139 CB CYS A 12 10.917 2.582 3.517 1.00 0.00 C ATOM 140 SG CYS A 12 12.503 3.400 3.237 1.00 0.00 S ATOM 0 H CYS A 12 12.409 0.819 5.452 1.00 0.00 H new ATOM 0 HA CYS A 12 10.384 2.869 5.598 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.810 1.738 2.836 1.00 0.00 H new ATOM 0 HB3 CYS A 12 10.101 3.271 3.300 1.00 0.00 H new ATOM 145 N GLY A 13 9.008 0.821 4.022 1.00 0.00 N ATOM 146 CA GLY A 13 8.090 -0.303 3.878 1.00 0.00 C ATOM 147 C GLY A 13 7.988 -0.700 2.415 1.00 0.00 C ATOM 148 O GLY A 13 7.042 -1.371 2.002 1.00 0.00 O ATOM 0 H GLY A 13 8.872 1.562 3.335 1.00 0.00 H new ATOM 0 HA2 GLY A 13 8.440 -1.148 4.470 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.106 -0.032 4.260 1.00 0.00 H new ATOM 152 N TRP A 14 8.965 -0.255 1.636 1.00 0.00 N ATOM 153 CA TRP A 14 8.985 -0.535 0.210 1.00 0.00 C ATOM 154 C TRP A 14 8.695 -2.010 -0.078 1.00 0.00 C ATOM 155 O TRP A 14 7.588 -2.491 0.158 1.00 0.00 O ATOM 156 CB TRP A 14 10.343 -0.130 -0.379 1.00 0.00 C ATOM 157 CG TRP A 14 11.456 -0.862 0.306 1.00 0.00 C ATOM 158 CD1 TRP A 14 11.374 -1.459 1.514 1.00 0.00 C ATOM 159 CD2 TRP A 14 12.813 -1.089 -0.173 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.597 -2.034 1.813 1.00 0.00 N ATOM 161 CE2 TRP A 14 13.517 -1.832 0.802 1.00 0.00 C ATOM 162 CE3 TRP A 14 13.493 -0.723 -1.349 1.00 0.00 C ATOM 163 CZ2 TRP A 14 14.851 -2.201 0.617 1.00 0.00 C ATOM 164 CZ3 TRP A 14 14.836 -1.090 -1.537 1.00 0.00 C ATOM 165 CH2 TRP A 14 15.512 -1.829 -0.556 1.00 0.00 C ATOM 0 H TRP A 14 9.753 0.301 1.969 1.00 0.00 H new ATOM 0 HA TRP A 14 8.197 0.051 -0.263 1.00 0.00 H new ATOM 0 HB2 TRP A 14 10.361 -0.347 -1.447 1.00 0.00 H new ATOM 0 HB3 TRP A 14 10.486 0.945 -0.270 1.00 0.00 H new ATOM 0 HD1 TRP A 14 10.497 -1.484 2.144 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.795 -2.544 2.674 1.00 0.00 H new ATOM 0 HE3 TRP A 14 12.980 -0.157 -2.112 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 15.368 -2.770 1.375 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 15.350 -0.801 -2.442 1.00 0.00 H new ATOM 0 HH2 TRP A 14 16.544 -2.111 -0.707 1.00 0.00 H new ATOM 176 N LEU A 15 9.687 -2.711 -0.612 1.00 0.00 N ATOM 177 CA LEU A 15 9.536 -4.115 -0.959 1.00 0.00 C ATOM 178 C LEU A 15 10.084 -5.005 0.155 1.00 0.00 C ATOM 179 O LEU A 15 9.652 -6.147 0.320 1.00 0.00 O ATOM 180 CB LEU A 15 10.290 -4.392 -2.264 1.00 0.00 C ATOM 181 CG LEU A 15 11.444 -3.387 -2.413 1.00 0.00 C ATOM 182 CD1 LEU A 15 12.469 -3.925 -3.410 1.00 0.00 C ATOM 183 CD2 LEU A 15 10.911 -2.031 -2.909 1.00 0.00 C ATOM 0 H LEU A 15 10.609 -2.326 -0.815 1.00 0.00 H new ATOM 0 HA LEU A 15 8.477 -4.339 -1.088 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.679 -5.410 -2.263 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.611 -4.311 -3.113 1.00 0.00 H new ATOM 0 HG LEU A 15 11.916 -3.249 -1.440 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.286 -3.211 -3.514 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.862 -4.876 -3.050 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.991 -4.073 -4.379 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.739 -1.329 -3.010 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.427 -2.162 -3.877 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.189 -1.640 -2.192 1.00 0.00 H new HETATM 195 N DBU A 16 11.036 -4.473 0.916 1.00 0.00 N HETATM 196 CA DBU A 16 11.642 -5.164 1.984 1.00 0.00 C HETATM 197 CB DBU A 16 12.809 -5.938 1.990 1.00 0.00 C HETATM 198 CG DBU A 16 13.681 -6.192 0.784 1.00 0.00 C HETATM 199 C DBU A 16 10.834 -4.964 3.241 1.00 0.00 C HETATM 200 O DBU A 16 10.140 -5.857 3.728 1.00 0.00 O HETATM 0 HG3 DBU A 16 13.097 -6.692 0.011 1.00 0.00 H new HETATM 0 HG2 DBU A 16 14.055 -5.243 0.399 1.00 0.00 H new HETATM 0 HG1 DBU A 16 14.521 -6.825 1.069 1.00 0.00 H new HETATM 0 HB DBU A 16 13.110 -6.390 2.935 1.00 0.00 H new ATOM 206 N GLY A 17 10.929 -3.750 3.776 1.00 0.00 N ATOM 207 CA GLY A 17 10.203 -3.403 4.990 1.00 0.00 C ATOM 208 C GLY A 17 11.162 -2.989 6.102 1.00 0.00 C ATOM 209 O GLY A 17 11.126 -1.855 6.577 1.00 0.00 O ATOM 0 H GLY A 17 11.498 -2.996 3.390 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.508 -2.589 4.782 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.607 -4.255 5.317 1.00 0.00 H new ATOM 213 N LEU A 18 12.014 -3.919 6.514 1.00 0.00 N ATOM 214 CA LEU A 18 12.978 -3.642 7.575 1.00 0.00 C ATOM 215 C LEU A 18 14.365 -3.378 6.996 1.00 0.00 C ATOM 216 O LEU A 18 15.314 -3.108 7.733 1.00 0.00 O ATOM 217 CB LEU A 18 13.040 -4.825 8.541 1.00 0.00 C ATOM 218 CG LEU A 18 11.697 -4.968 9.256 1.00 0.00 C ATOM 219 CD1 LEU A 18 11.698 -6.243 10.101 1.00 0.00 C ATOM 220 CD2 LEU A 18 11.476 -3.754 10.161 1.00 0.00 C ATOM 0 H LEU A 18 12.059 -4.865 6.134 1.00 0.00 H new ATOM 0 HA LEU A 18 12.652 -2.750 8.110 1.00 0.00 H new ATOM 0 HB2 LEU A 18 13.274 -5.740 7.998 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.837 -4.673 9.268 1.00 0.00 H new ATOM 0 HG LEU A 18 10.896 -5.026 8.519 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.739 -6.343 10.610 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.858 -7.107 9.456 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.497 -6.189 10.840 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.519 -3.852 10.673 1.00 0.00 H new ATOM 0 HD22 LEU A 18 12.278 -3.698 10.897 1.00 0.00 H new ATOM 0 HD23 LEU A 18 11.474 -2.846 9.558 1.00 0.00 H new ATOM 232 N CYS A 19 14.475 -3.458 5.675 1.00 0.00 N ATOM 233 CA CYS A 19 15.749 -3.227 5.007 1.00 0.00 C ATOM 234 C CYS A 19 16.655 -4.445 5.135 1.00 0.00 C ATOM 235 O CYS A 19 17.439 -4.554 6.078 1.00 0.00 O ATOM 236 CB CYS A 19 16.447 -2.003 5.603 1.00 0.00 C ATOM 237 SG CYS A 19 17.750 -1.456 4.471 1.00 0.00 S ATOM 0 H CYS A 19 13.701 -3.680 5.048 1.00 0.00 H new ATOM 0 HA CYS A 19 15.549 -3.048 3.951 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.727 -1.201 5.764 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.873 -2.249 6.576 1.00 0.00 H new ATOM 242 N VAL A 20 16.539 -5.355 4.178 1.00 0.00 N ATOM 243 CA VAL A 20 17.352 -6.564 4.183 1.00 0.00 C ATOM 244 C VAL A 20 18.454 -6.467 3.133 1.00 0.00 C ATOM 245 O VAL A 20 19.407 -7.245 3.147 1.00 0.00 O ATOM 246 CB VAL A 20 16.471 -7.778 3.890 1.00 0.00 C ATOM 247 CG1 VAL A 20 17.066 -9.018 4.561 1.00 0.00 C ATOM 248 CG2 VAL A 20 15.065 -7.526 4.440 1.00 0.00 C ATOM 0 H VAL A 20 15.893 -5.280 3.392 1.00 0.00 H new ATOM 0 HA VAL A 20 17.810 -6.674 5.166 1.00 0.00 H new ATOM 0 HB VAL A 20 16.420 -7.940 2.813 1.00 0.00 H new ATOM 0 HG11 VAL A 20 16.436 -9.883 4.351 1.00 0.00 H new ATOM 0 HG12 VAL A 20 18.069 -9.196 4.172 1.00 0.00 H new ATOM 0 HG13 VAL A 20 17.117 -8.860 5.638 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.433 -8.390 4.233 1.00 0.00 H new ATOM 0 HG22 VAL A 20 15.119 -7.365 5.517 1.00 0.00 H new ATOM 0 HG23 VAL A 20 14.640 -6.643 3.962 1.00 0.00 H new ATOM 258 N ARG A 21 18.314 -5.508 2.220 1.00 0.00 N ATOM 259 CA ARG A 21 19.303 -5.324 1.164 1.00 0.00 C ATOM 260 C ARG A 21 20.702 -5.191 1.757 1.00 0.00 C ATOM 261 O ARG A 21 20.880 -4.349 2.624 1.00 0.00 O ATOM 262 CB ARG A 21 18.977 -4.078 0.337 1.00 0.00 C ATOM 263 CG ARG A 21 19.960 -3.980 -0.832 1.00 0.00 C ATOM 264 CD ARG A 21 19.690 -2.704 -1.628 1.00 0.00 C ATOM 265 NE ARG A 21 20.045 -1.532 -0.836 1.00 0.00 N ATOM 266 CZ ARG A 21 19.854 -0.303 -1.305 1.00 0.00 C ATOM 267 NH1 ARG A 21 19.338 -0.131 -2.492 1.00 0.00 N1+ ATOM 268 NH2 ARG A 21 20.189 0.730 -0.584 1.00 0.00 N ATOM 269 OXT ARG A 21 21.576 -5.931 1.336 1.00 0.00 O ATOM 0 H ARG A 21 17.533 -4.853 2.191 1.00 0.00 H new ATOM 0 HA ARG A 21 19.273 -6.200 0.517 1.00 0.00 H new ATOM 0 HB2 ARG A 21 17.954 -4.131 -0.036 1.00 0.00 H new ATOM 0 HB3 ARG A 21 19.043 -3.186 0.960 1.00 0.00 H new ATOM 0 HG2 ARG A 21 20.984 -3.977 -0.459 1.00 0.00 H new ATOM 0 HG3 ARG A 21 19.859 -4.852 -1.479 1.00 0.00 H new ATOM 0 HD2 ARG A 21 20.266 -2.715 -2.553 1.00 0.00 H new ATOM 0 HD3 ARG A 21 18.638 -2.657 -1.908 1.00 0.00 H new ATOM 0 HE ARG A 21 20.447 -1.657 0.093 1.00 0.00 H new ATOM 0 HH11 ARG A 21 19.082 -0.939 -3.059 1.00 0.00 H new ATOM 0 HH12 ARG A 21 19.191 0.812 -2.853 1.00 0.00 H new ATOM 0 HH21 ARG A 21 20.598 0.596 0.341 1.00 0.00 H new ATOM 0 HH22 ARG A 21 20.042 1.673 -0.945 1.00 0.00 H new TER 283 ARG A 21