USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, 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 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 HB3 : 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 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 142:sc= -0.689 (180deg=-2.63!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.909 5.614 4.370 1.00 0.00 N ATOM 2 CA ALA A 1 5.662 4.636 3.535 1.00 0.00 C ATOM 3 C ALA A 1 6.435 3.685 4.441 1.00 0.00 C ATOM 4 O ALA A 1 6.090 2.511 4.564 1.00 0.00 O ATOM 5 CB ALA A 1 6.631 5.389 2.620 1.00 0.00 C ATOM 0 H1 ALA A 1 4.381 6.264 3.753 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.244 5.105 4.986 1.00 0.00 H new ATOM 0 H3 ALA A 1 5.576 6.157 4.955 1.00 0.00 H new ATOM 0 HA ALA A 1 4.966 4.061 2.924 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.183 4.675 2.008 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.071 6.064 1.973 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.331 5.965 3.226 1.00 0.00 H new ATOM 13 N GLY A 2 7.484 4.202 5.074 1.00 0.00 N ATOM 14 CA GLY A 2 8.302 3.391 5.966 1.00 0.00 C ATOM 15 C GLY A 2 9.423 4.221 6.581 1.00 0.00 C ATOM 16 O GLY A 2 9.431 5.447 6.472 1.00 0.00 O ATOM 0 H GLY A 2 7.785 5.173 4.986 1.00 0.00 H new ATOM 0 HA2 GLY A 2 7.679 2.971 6.756 1.00 0.00 H new ATOM 0 HA3 GLY A 2 8.726 2.552 5.415 1.00 0.00 H new ATOM 20 N GLY A 3 10.370 3.546 7.224 1.00 0.00 N ATOM 21 CA GLY A 3 11.492 4.235 7.849 1.00 0.00 C ATOM 22 C GLY A 3 12.331 4.962 6.803 1.00 0.00 C ATOM 23 O GLY A 3 12.810 6.070 7.040 1.00 0.00 O ATOM 0 H GLY A 3 10.383 2.531 7.325 1.00 0.00 H new ATOM 0 HA2 GLY A 3 11.122 4.949 8.585 1.00 0.00 H new ATOM 0 HA3 GLY A 3 12.113 3.517 8.385 1.00 0.00 H new HETATM 27 N DBU A 4 12.503 4.330 5.648 1.00 0.00 N HETATM 28 CA DBU A 4 13.260 4.910 4.611 1.00 0.00 C HETATM 29 CB DBU A 4 12.799 5.563 3.462 1.00 0.00 C HETATM 30 CG DBU A 4 11.344 5.769 3.121 1.00 0.00 C HETATM 31 C DBU A 4 14.737 4.748 4.873 1.00 0.00 C HETATM 32 O DBU A 4 15.524 4.435 3.979 1.00 0.00 O HETATM 0 HG3 DBU A 4 10.850 4.801 3.033 1.00 0.00 H new HETATM 0 HG2 DBU A 4 10.865 6.351 3.908 1.00 0.00 H new HETATM 0 HG1 DBU A 4 11.264 6.304 2.175 1.00 0.00 H new HETATM 0 HB DBU A 4 13.543 5.949 2.765 1.00 0.00 H new ATOM 38 N ILE A 5 15.121 4.971 6.126 1.00 0.00 N ATOM 39 CA ILE A 5 16.521 4.854 6.518 1.00 0.00 C ATOM 40 C ILE A 5 16.918 3.392 6.713 1.00 0.00 C ATOM 41 O ILE A 5 18.015 2.984 6.327 1.00 0.00 O ATOM 42 CB ILE A 5 16.768 5.627 7.815 1.00 0.00 C ATOM 43 CG1 ILE A 5 16.283 7.071 7.652 1.00 0.00 C ATOM 44 CG2 ILE A 5 18.264 5.626 8.132 1.00 0.00 C ATOM 45 CD1 ILE A 5 16.206 7.741 9.026 1.00 0.00 C ATOM 0 H ILE A 5 14.488 5.232 6.882 1.00 0.00 H new ATOM 0 HA ILE A 5 17.130 5.275 5.718 1.00 0.00 H new ATOM 0 HB ILE A 5 16.222 5.151 8.630 1.00 0.00 H new ATOM 0 HG12 ILE A 5 16.963 7.623 7.004 1.00 0.00 H new ATOM 0 HG13 ILE A 5 15.304 7.085 7.173 1.00 0.00 H new ATOM 0 HG21 ILE A 5 18.441 6.177 9.056 1.00 0.00 H new ATOM 0 HG22 ILE A 5 18.610 4.599 8.250 1.00 0.00 H new ATOM 0 HG23 ILE A 5 18.809 6.101 7.317 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.861 8.769 8.911 1.00 0.00 H new ATOM 0 HD12 ILE A 5 15.509 7.193 9.660 1.00 0.00 H new ATOM 0 HD13 ILE A 5 17.194 7.739 9.487 1.00 0.00 H new ATOM 57 N PRO A 6 16.057 2.602 7.298 1.00 0.00 N ATOM 58 CA PRO A 6 16.334 1.157 7.541 1.00 0.00 C ATOM 59 C PRO A 6 16.798 0.453 6.270 1.00 0.00 C ATOM 60 O PRO A 6 17.685 -0.400 6.308 1.00 0.00 O ATOM 61 CB PRO A 6 14.991 0.597 8.016 1.00 0.00 C ATOM 62 CG PRO A 6 14.237 1.767 8.556 1.00 0.00 C ATOM 63 CD PRO A 6 14.731 2.998 7.795 1.00 0.00 C ATOM 0 HA PRO A 6 17.135 1.008 8.265 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.450 0.127 7.195 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.133 -0.165 8.782 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.164 1.632 8.419 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.410 1.878 9.626 1.00 0.00 H new ATOM 0 HD2 PRO A 6 14.059 3.257 6.977 1.00 0.00 H new ATOM 0 HD3 PRO A 6 14.793 3.871 8.445 1.00 0.00 H new HETATM 71 N DAL A 7 16.200 0.827 5.145 1.00 0.00 N HETATM 72 CA DAL A 7 16.568 0.235 3.866 1.00 0.00 C HETATM 73 CB DAL A 7 17.825 0.915 3.328 1.00 0.00 C HETATM 74 C DAL A 7 15.444 0.389 2.850 1.00 0.00 C HETATM 75 O DAL A 7 15.262 -0.463 1.980 1.00 0.00 O HETATM 0 HB3 DAL A 7 17.633 1.979 3.192 1.00 0.00 H new HETATM 0 HB1 DAL A 7 18.098 0.470 2.371 1.00 0.00 H new HETATM 0 HA DAL A 7 16.755 -0.827 4.024 1.00 0.00 H new ATOM 80 N LEU A 8 14.702 1.484 2.956 1.00 0.00 N ATOM 81 CA LEU A 8 13.611 1.739 2.030 1.00 0.00 C ATOM 82 C LEU A 8 14.028 2.806 1.030 1.00 0.00 C ATOM 83 O LEU A 8 13.605 2.793 -0.126 1.00 0.00 O ATOM 84 CB LEU A 8 12.371 2.192 2.804 1.00 0.00 C ATOM 85 CG LEU A 8 12.248 1.381 4.101 1.00 0.00 C ATOM 86 CD1 LEU A 8 10.809 1.452 4.611 1.00 0.00 C ATOM 87 CD2 LEU A 8 12.627 -0.082 3.844 1.00 0.00 C ATOM 0 H LEU A 8 14.835 2.203 3.668 1.00 0.00 H new ATOM 0 HA LEU A 8 13.372 0.823 1.490 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.442 3.255 3.034 1.00 0.00 H new ATOM 0 HB3 LEU A 8 11.479 2.056 2.193 1.00 0.00 H new ATOM 0 HG LEU A 8 12.923 1.798 4.848 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.721 0.876 5.532 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.543 2.491 4.805 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.136 1.040 3.859 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.537 -0.649 4.770 1.00 0.00 H new ATOM 0 HD22 LEU A 8 11.959 -0.504 3.093 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.655 -0.134 3.486 1.00 0.00 H new ATOM 99 N MET A 9 14.880 3.720 1.483 1.00 0.00 N ATOM 100 CA MET A 9 15.377 4.782 0.620 1.00 0.00 C ATOM 101 C MET A 9 16.259 4.190 -0.471 1.00 0.00 C ATOM 102 O MET A 9 16.202 4.609 -1.628 1.00 0.00 O ATOM 103 CB MET A 9 16.168 5.802 1.443 1.00 0.00 C ATOM 104 CG MET A 9 17.653 5.428 1.458 1.00 0.00 C ATOM 105 SD MET A 9 18.405 5.880 -0.124 1.00 0.00 S ATOM 106 CE MET A 9 18.084 7.657 -0.022 1.00 0.00 C ATOM 0 H MET A 9 15.238 3.746 2.438 1.00 0.00 H new ATOM 0 HA MET A 9 14.531 5.289 0.156 1.00 0.00 H new ATOM 0 HB2 MET A 9 16.040 6.799 1.021 1.00 0.00 H new ATOM 0 HB3 MET A 9 15.783 5.836 2.462 1.00 0.00 H new ATOM 0 HG2 MET A 9 18.160 5.943 2.274 1.00 0.00 H new ATOM 0 HG3 MET A 9 17.768 4.359 1.635 1.00 0.00 H new ATOM 0 HE1 MET A 9 18.933 8.204 -0.432 1.00 0.00 H new ATOM 0 HE2 MET A 9 17.187 7.898 -0.593 1.00 0.00 H new ATOM 0 HE3 MET A 9 17.938 7.941 1.020 1.00 0.00 H new HETATM 116 N DBB A 10 17.074 3.210 -0.092 1.00 0.00 N HETATM 117 CA DBB A 10 17.962 2.567 -1.047 1.00 0.00 C HETATM 118 C DBB A 10 19.409 2.567 -0.555 1.00 0.00 C HETATM 119 O DBB A 10 20.224 3.375 -0.999 1.00 0.00 O HETATM 120 CB DBB A 10 17.520 1.125 -1.295 1.00 0.00 C HETATM 121 CG DBB A 10 16.005 1.013 -1.112 1.00 0.00 C HETATM 0 HG3 DBB A 10 15.739 1.303 -0.096 1.00 0.00 H new HETATM 0 HG2 DBB A 10 15.503 1.672 -1.821 1.00 0.00 H new HETATM 0 HG1 DBB A 10 15.692 -0.016 -1.289 1.00 0.00 H new HETATM 0 HB2 DBB A 10 18.030 0.454 -0.604 1.00 0.00 H new HETATM 0 HA DBB A 10 17.909 3.137 -1.975 1.00 0.00 H new HETATM 0 H DBB A 10 17.449 3.590 0.777 1.00 0.00 H new ATOM 128 N GLY A 11 19.724 1.648 0.354 1.00 0.00 N ATOM 129 CA GLY A 11 21.076 1.546 0.885 1.00 0.00 C ATOM 130 C GLY A 11 21.099 0.705 2.157 1.00 0.00 C ATOM 131 O GLY A 11 21.502 1.178 3.219 1.00 0.00 O ATOM 0 H GLY A 11 19.065 0.969 0.735 1.00 0.00 H new ATOM 0 HA2 GLY A 11 21.732 1.100 0.137 1.00 0.00 H new ATOM 0 HA3 GLY A 11 21.464 2.542 1.096 1.00 0.00 H new ATOM 135 N CYS A 12 20.658 -0.543 2.039 1.00 0.00 N ATOM 136 CA CYS A 12 20.628 -1.444 3.186 1.00 0.00 C ATOM 137 C CYS A 12 20.693 -2.896 2.723 1.00 0.00 C ATOM 138 O CYS A 12 21.600 -3.281 1.983 1.00 0.00 O ATOM 139 CB CYS A 12 19.349 -1.213 3.989 1.00 0.00 C ATOM 140 SG CYS A 12 19.220 0.539 4.413 1.00 0.00 S ATOM 0 H CYS A 12 20.319 -0.951 1.168 1.00 0.00 H new ATOM 0 HA CYS A 12 21.493 -1.239 3.817 1.00 0.00 H new ATOM 0 HB2 CYS A 12 18.480 -1.524 3.409 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.360 -1.819 4.895 1.00 0.00 H new ATOM 145 N GLY A 13 19.728 -3.698 3.159 1.00 0.00 N ATOM 146 CA GLY A 13 19.685 -5.103 2.779 1.00 0.00 C ATOM 147 C GLY A 13 18.260 -5.535 2.515 1.00 0.00 C ATOM 148 O GLY A 13 17.826 -6.602 2.950 1.00 0.00 O ATOM 0 H GLY A 13 18.969 -3.400 3.772 1.00 0.00 H new ATOM 0 HA2 GLY A 13 20.291 -5.264 1.888 1.00 0.00 H new ATOM 0 HA3 GLY A 13 20.116 -5.714 3.572 1.00 0.00 H new ATOM 152 N TRP A 14 17.535 -4.698 1.791 1.00 0.00 N ATOM 153 CA TRP A 14 16.158 -4.999 1.461 1.00 0.00 C ATOM 154 C TRP A 14 16.084 -6.183 0.531 1.00 0.00 C ATOM 155 O TRP A 14 17.081 -6.596 -0.061 1.00 0.00 O ATOM 156 CB TRP A 14 15.494 -3.786 0.805 1.00 0.00 C ATOM 157 CG TRP A 14 14.334 -3.359 1.638 1.00 0.00 C ATOM 158 CD1 TRP A 14 14.249 -3.524 2.972 1.00 0.00 C ATOM 159 CD2 TRP A 14 13.102 -2.704 1.225 1.00 0.00 C ATOM 160 NE1 TRP A 14 13.041 -3.013 3.412 1.00 0.00 N ATOM 161 CE2 TRP A 14 12.300 -2.494 2.369 1.00 0.00 C ATOM 162 CE3 TRP A 14 12.608 -2.276 -0.018 1.00 0.00 C ATOM 163 CZ2 TRP A 14 11.051 -1.879 2.283 1.00 0.00 C ATOM 164 CZ3 TRP A 14 11.354 -1.657 -0.111 1.00 0.00 C ATOM 165 CH2 TRP A 14 10.576 -1.458 1.038 1.00 0.00 C ATOM 0 H TRP A 14 17.878 -3.810 1.424 1.00 0.00 H new ATOM 0 HA TRP A 14 15.630 -5.241 2.383 1.00 0.00 H new ATOM 0 HB2 TRP A 14 16.210 -2.970 0.710 1.00 0.00 H new ATOM 0 HB3 TRP A 14 15.162 -4.037 -0.202 1.00 0.00 H new ATOM 0 HD1 TRP A 14 15.002 -3.981 3.597 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.736 -3.019 4.385 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.199 -2.425 -0.909 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.456 -1.729 3.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 10.985 -1.332 -1.073 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.611 -0.980 0.961 1.00 0.00 H new ATOM 176 N LEU A 15 14.891 -6.720 0.410 1.00 0.00 N ATOM 177 CA LEU A 15 14.663 -7.858 -0.448 1.00 0.00 C ATOM 178 C LEU A 15 15.243 -7.615 -1.840 1.00 0.00 C ATOM 179 O LEU A 15 15.268 -8.519 -2.676 1.00 0.00 O ATOM 180 CB LEU A 15 13.163 -8.134 -0.541 1.00 0.00 C ATOM 181 CG LEU A 15 12.364 -6.839 -0.775 1.00 0.00 C ATOM 182 CD1 LEU A 15 12.013 -6.205 0.571 1.00 0.00 C ATOM 183 CD2 LEU A 15 13.171 -5.841 -1.618 1.00 0.00 C ATOM 0 H LEU A 15 14.061 -6.384 0.898 1.00 0.00 H new ATOM 0 HA LEU A 15 15.165 -8.726 -0.021 1.00 0.00 H new ATOM 0 HB2 LEU A 15 12.971 -8.833 -1.355 1.00 0.00 H new ATOM 0 HB3 LEU A 15 12.822 -8.612 0.378 1.00 0.00 H new ATOM 0 HG LEU A 15 11.452 -7.089 -1.316 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.447 -5.288 0.405 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.412 -6.901 1.155 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.929 -5.973 1.114 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.585 -4.935 -1.769 1.00 0.00 H new ATOM 0 HD22 LEU A 15 14.097 -5.592 -1.100 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.405 -6.287 -2.585 1.00 0.00 H new HETATM 195 N DBU A 16 15.711 -6.391 -2.086 1.00 0.00 N HETATM 196 CA DBU A 16 16.272 -6.048 -3.333 1.00 0.00 C HETATM 197 CB DBU A 16 15.700 -5.313 -4.378 1.00 0.00 C HETATM 198 CG DBU A 16 14.304 -4.750 -4.310 1.00 0.00 C HETATM 199 C DBU A 16 17.674 -6.595 -3.434 1.00 0.00 C HETATM 200 O DBU A 16 18.156 -7.011 -4.488 1.00 0.00 O HETATM 0 HG3 DBU A 16 13.590 -5.563 -4.176 1.00 0.00 H new HETATM 0 HG2 DBU A 16 14.231 -4.060 -3.469 1.00 0.00 H new HETATM 0 HG1 DBU A 16 14.080 -4.220 -5.236 1.00 0.00 H new HETATM 0 HB DBU A 16 16.289 -5.141 -5.279 1.00 0.00 H new ATOM 206 N GLY A 17 18.346 -6.582 -2.289 1.00 0.00 N ATOM 207 CA GLY A 17 19.717 -7.069 -2.209 1.00 0.00 C ATOM 208 C GLY A 17 20.655 -5.951 -1.772 1.00 0.00 C ATOM 209 O GLY A 17 21.027 -5.864 -0.600 1.00 0.00 O ATOM 0 H GLY A 17 17.965 -6.241 -1.406 1.00 0.00 H new ATOM 0 HA2 GLY A 17 19.774 -7.897 -1.503 1.00 0.00 H new ATOM 0 HA3 GLY A 17 20.029 -7.455 -3.179 1.00 0.00 H new ATOM 213 N LEU A 18 21.020 -5.090 -2.714 1.00 0.00 N ATOM 214 CA LEU A 18 21.901 -3.970 -2.407 1.00 0.00 C ATOM 215 C LEU A 18 21.074 -2.747 -2.033 1.00 0.00 C ATOM 216 O LEU A 18 21.604 -1.740 -1.560 1.00 0.00 O ATOM 217 CB LEU A 18 22.784 -3.652 -3.615 1.00 0.00 C ATOM 218 CG LEU A 18 23.704 -4.840 -3.899 1.00 0.00 C ATOM 219 CD1 LEU A 18 24.501 -4.580 -5.178 1.00 0.00 C ATOM 220 CD2 LEU A 18 24.670 -5.021 -2.725 1.00 0.00 C ATOM 0 H LEU A 18 20.723 -5.144 -3.688 1.00 0.00 H new ATOM 0 HA LEU A 18 22.537 -4.241 -1.565 1.00 0.00 H new ATOM 0 HB2 LEU A 18 22.164 -3.441 -4.487 1.00 0.00 H new ATOM 0 HB3 LEU A 18 23.376 -2.758 -3.421 1.00 0.00 H new ATOM 0 HG LEU A 18 23.105 -5.742 -4.025 1.00 0.00 H new ATOM 0 HD11 LEU A 18 25.156 -5.428 -5.378 1.00 0.00 H new ATOM 0 HD12 LEU A 18 23.814 -4.447 -6.014 1.00 0.00 H new ATOM 0 HD13 LEU A 18 25.102 -3.679 -5.055 1.00 0.00 H new ATOM 0 HD21 LEU A 18 25.328 -5.867 -2.923 1.00 0.00 H new ATOM 0 HD22 LEU A 18 25.267 -4.117 -2.603 1.00 0.00 H new ATOM 0 HD23 LEU A 18 24.103 -5.208 -1.813 1.00 0.00 H new ATOM 232 N CYS A 19 19.766 -2.850 -2.243 1.00 0.00 N ATOM 233 CA CYS A 19 18.854 -1.757 -1.925 1.00 0.00 C ATOM 234 C CYS A 19 17.477 -2.030 -2.519 1.00 0.00 C ATOM 235 O CYS A 19 16.587 -2.532 -1.836 1.00 0.00 O ATOM 236 CB CYS A 19 19.405 -0.433 -2.462 1.00 0.00 C ATOM 237 SG CYS A 19 18.040 0.653 -2.958 1.00 0.00 S ATOM 0 H CYS A 19 19.314 -3.678 -2.631 1.00 0.00 H new ATOM 0 HA CYS A 19 18.762 -1.685 -0.841 1.00 0.00 H new ATOM 0 HB2 CYS A 19 20.009 0.055 -1.698 1.00 0.00 H new ATOM 0 HB3 CYS A 19 20.059 -0.621 -3.314 1.00 0.00 H new ATOM 242 N VAL A 20 17.310 -1.693 -3.795 1.00 0.00 N ATOM 243 CA VAL A 20 16.038 -1.900 -4.472 1.00 0.00 C ATOM 244 C VAL A 20 16.166 -1.578 -5.957 1.00 0.00 C ATOM 245 O VAL A 20 16.341 -0.422 -6.341 1.00 0.00 O ATOM 246 CB VAL A 20 14.956 -1.024 -3.836 1.00 0.00 C ATOM 247 CG1 VAL A 20 13.871 -0.704 -4.867 1.00 0.00 C ATOM 248 CG2 VAL A 20 14.327 -1.777 -2.665 1.00 0.00 C ATOM 0 H VAL A 20 18.037 -1.277 -4.377 1.00 0.00 H new ATOM 0 HA VAL A 20 15.754 -2.947 -4.367 1.00 0.00 H new ATOM 0 HB VAL A 20 15.405 -0.095 -3.486 1.00 0.00 H new ATOM 0 HG11 VAL A 20 13.105 -0.080 -4.407 1.00 0.00 H new ATOM 0 HG12 VAL A 20 14.314 -0.172 -5.709 1.00 0.00 H new ATOM 0 HG13 VAL A 20 13.420 -1.631 -5.221 1.00 0.00 H new ATOM 0 HG21 VAL A 20 13.555 -1.158 -2.207 1.00 0.00 H new ATOM 0 HG22 VAL A 20 13.882 -2.704 -3.026 1.00 0.00 H new ATOM 0 HG23 VAL A 20 15.094 -2.006 -1.925 1.00 0.00 H new ATOM 258 N ARG A 21 16.070 -2.611 -6.779 1.00 0.00 N ATOM 259 CA ARG A 21 16.168 -2.446 -8.226 1.00 0.00 C ATOM 260 C ARG A 21 16.179 -3.805 -8.917 1.00 0.00 C ATOM 261 O ARG A 21 15.768 -3.868 -10.065 1.00 0.00 O ATOM 262 CB ARG A 21 17.443 -1.679 -8.587 1.00 0.00 C ATOM 263 CG ARG A 21 18.640 -2.630 -8.552 1.00 0.00 C ATOM 264 CD ARG A 21 18.957 -3.000 -7.103 1.00 0.00 C ATOM 265 NE ARG A 21 20.120 -3.878 -7.050 1.00 0.00 N ATOM 266 CZ ARG A 21 19.985 -5.201 -7.025 1.00 0.00 C ATOM 267 NH1 ARG A 21 18.795 -5.738 -7.056 1.00 0.00 N1+ ATOM 268 NH2 ARG A 21 21.042 -5.962 -6.970 1.00 0.00 N ATOM 269 OXT ARG A 21 16.597 -4.764 -8.290 1.00 0.00 O ATOM 0 H ARG A 21 15.924 -3.573 -6.472 1.00 0.00 H new ATOM 0 HA ARG A 21 15.300 -1.881 -8.565 1.00 0.00 H new ATOM 0 HB2 ARG A 21 17.345 -1.237 -9.579 1.00 0.00 H new ATOM 0 HB3 ARG A 21 17.597 -0.858 -7.886 1.00 0.00 H new ATOM 0 HG2 ARG A 21 18.420 -3.529 -9.128 1.00 0.00 H new ATOM 0 HG3 ARG A 21 19.506 -2.158 -9.016 1.00 0.00 H new ATOM 0 HD2 ARG A 21 19.147 -2.097 -6.523 1.00 0.00 H new ATOM 0 HD3 ARG A 21 18.098 -3.495 -6.650 1.00 0.00 H new ATOM 0 HE ARG A 21 21.055 -3.470 -7.032 1.00 0.00 H new ATOM 0 HH11 ARG A 21 17.968 -5.143 -7.099 1.00 0.00 H new ATOM 0 HH12 ARG A 21 18.693 -6.753 -7.037 1.00 0.00 H new ATOM 0 HH21 ARG A 21 21.972 -5.543 -6.946 1.00 0.00 H new ATOM 0 HH22 ARG A 21 20.939 -6.977 -6.951 1.00 0.00 H new TER 283 ARG A 21