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 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 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl -157:sc= -0.105 (180deg=-0.939) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 9.418 3.935 -7.198 1.00 0.00 N ATOM 2 CA ALA A 1 9.998 3.457 -8.483 1.00 0.00 C ATOM 3 C ALA A 1 11.184 4.338 -8.862 1.00 0.00 C ATOM 4 O ALA A 1 11.039 5.307 -9.604 1.00 0.00 O ATOM 5 CB ALA A 1 8.928 3.523 -9.577 1.00 0.00 C ATOM 0 H1 ALA A 1 8.609 3.335 -6.938 1.00 0.00 H new ATOM 0 H2 ALA A 1 10.140 3.885 -6.451 1.00 0.00 H new ATOM 0 H3 ALA A 1 9.099 4.919 -7.306 1.00 0.00 H new ATOM 0 HA ALA A 1 10.338 2.427 -8.374 1.00 0.00 H new ATOM 0 HB1 ALA A 1 9.349 3.174 -10.520 1.00 0.00 H new ATOM 0 HB2 ALA A 1 8.085 2.890 -9.300 1.00 0.00 H new ATOM 0 HB3 ALA A 1 8.587 4.552 -9.691 1.00 0.00 H new ATOM 13 N GLY A 2 12.359 3.990 -8.346 1.00 0.00 N ATOM 14 CA GLY A 2 13.568 4.756 -8.636 1.00 0.00 C ATOM 15 C GLY A 2 13.663 5.987 -7.742 1.00 0.00 C ATOM 16 O GLY A 2 12.765 6.261 -6.947 1.00 0.00 O ATOM 0 H GLY A 2 12.500 3.189 -7.730 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.446 4.127 -8.488 1.00 0.00 H new ATOM 0 HA3 GLY A 2 13.567 5.061 -9.682 1.00 0.00 H new ATOM 20 N GLY A 3 14.760 6.726 -7.879 1.00 0.00 N ATOM 21 CA GLY A 3 14.963 7.930 -7.080 1.00 0.00 C ATOM 22 C GLY A 3 15.782 7.626 -5.831 1.00 0.00 C ATOM 23 O GLY A 3 16.178 8.534 -5.101 1.00 0.00 O ATOM 0 H GLY A 3 15.516 6.515 -8.530 1.00 0.00 H new ATOM 0 HA2 GLY A 3 15.472 8.686 -7.678 1.00 0.00 H new ATOM 0 HA3 GLY A 3 13.998 8.347 -6.793 1.00 0.00 H new HETATM 27 N DBU A 4 16.035 6.343 -5.591 1.00 0.00 N HETATM 28 CA DBU A 4 16.784 5.948 -4.463 1.00 0.00 C HETATM 29 CB DBU A 4 17.864 5.060 -4.392 1.00 0.00 C HETATM 30 CG DBU A 4 18.449 4.329 -5.575 1.00 0.00 C HETATM 31 C DBU A 4 16.259 6.636 -3.227 1.00 0.00 C HETATM 32 O DBU A 4 16.705 7.722 -2.861 1.00 0.00 O HETATM 0 HG3 DBU A 4 17.682 3.702 -6.031 1.00 0.00 H new HETATM 0 HG2 DBU A 4 18.810 5.052 -6.307 1.00 0.00 H new HETATM 0 HG1 DBU A 4 19.278 3.704 -5.243 1.00 0.00 H new HETATM 0 HB DBU A 4 18.313 4.885 -3.414 1.00 0.00 H new HETATM 0 H DBU A 4 16.261 5.965 -6.511 1.00 0.00 H new ATOM 38 N ILE A 5 15.302 5.978 -2.574 1.00 0.00 N ATOM 39 CA ILE A 5 14.701 6.510 -1.355 1.00 0.00 C ATOM 40 C ILE A 5 13.707 5.518 -0.751 1.00 0.00 C ATOM 41 O ILE A 5 13.679 5.331 0.465 1.00 0.00 O ATOM 42 CB ILE A 5 13.999 7.845 -1.622 1.00 0.00 C ATOM 43 CG1 ILE A 5 15.044 8.979 -1.534 1.00 0.00 C ATOM 44 CG2 ILE A 5 12.889 8.048 -0.580 1.00 0.00 C ATOM 45 CD1 ILE A 5 14.527 10.153 -0.691 1.00 0.00 C ATOM 0 H ILE A 5 14.927 5.076 -2.870 1.00 0.00 H new ATOM 0 HA ILE A 5 15.509 6.675 -0.642 1.00 0.00 H new ATOM 0 HB ILE A 5 13.549 7.851 -2.615 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.965 8.594 -1.097 1.00 0.00 H new ATOM 0 HG13 ILE A 5 15.289 9.329 -2.537 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.386 8.997 -0.765 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.168 7.234 -0.654 1.00 0.00 H new ATOM 0 HG23 ILE A 5 13.325 8.057 0.419 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.287 10.933 -0.649 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.620 10.554 -1.143 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.307 9.807 0.319 1.00 0.00 H new ATOM 57 N PRO A 6 12.894 4.886 -1.558 1.00 0.00 N ATOM 58 CA PRO A 6 11.891 3.908 -1.060 1.00 0.00 C ATOM 59 C PRO A 6 12.567 2.686 -0.451 1.00 0.00 C ATOM 60 O PRO A 6 12.760 1.677 -1.130 1.00 0.00 O ATOM 61 CB PRO A 6 11.084 3.506 -2.295 1.00 0.00 C ATOM 62 CG PRO A 6 11.459 4.477 -3.371 1.00 0.00 C ATOM 63 CD PRO A 6 12.839 5.022 -3.017 1.00 0.00 C ATOM 0 HA PRO A 6 11.268 4.338 -0.276 1.00 0.00 H new ATOM 0 HB2 PRO A 6 11.314 2.484 -2.595 1.00 0.00 H new ATOM 0 HB3 PRO A 6 10.014 3.545 -2.091 1.00 0.00 H new ATOM 0 HG2 PRO A 6 11.476 3.987 -4.344 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.730 5.285 -3.433 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.632 4.454 -3.504 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.953 6.060 -3.328 1.00 0.00 H new HETATM 71 N DAL A 7 12.937 2.776 0.823 1.00 0.00 N HETATM 72 CA DAL A 7 13.592 1.666 1.490 1.00 0.00 C HETATM 73 CB DAL A 7 13.964 2.057 2.924 1.00 0.00 C HETATM 74 C DAL A 7 14.859 1.270 0.748 1.00 0.00 C HETATM 75 O DAL A 7 15.435 0.214 1.002 1.00 0.00 O HETATM 0 HB1 DAL A 7 14.455 1.216 3.415 1.00 0.00 H new HETATM 0 HA DAL A 7 12.900 0.824 1.503 1.00 0.00 H new HETATM 0 H DAL A 7 12.789 3.654 1.320 1.00 0.00 H new ATOM 80 N LEU A 8 15.307 2.132 -0.151 1.00 0.00 N ATOM 81 CA LEU A 8 16.534 1.861 -0.877 1.00 0.00 C ATOM 82 C LEU A 8 17.685 2.401 -0.046 1.00 0.00 C ATOM 83 O LEU A 8 18.815 1.919 -0.120 1.00 0.00 O ATOM 84 CB LEU A 8 16.515 2.546 -2.247 1.00 0.00 C ATOM 85 CG LEU A 8 15.187 2.257 -2.947 1.00 0.00 C ATOM 86 CD1 LEU A 8 15.169 2.937 -4.317 1.00 0.00 C ATOM 87 CD2 LEU A 8 15.018 0.750 -3.132 1.00 0.00 C ATOM 0 H LEU A 8 14.848 3.010 -0.392 1.00 0.00 H new ATOM 0 HA LEU A 8 16.642 0.789 -1.043 1.00 0.00 H new ATOM 0 HB2 LEU A 8 16.649 3.621 -2.129 1.00 0.00 H new ATOM 0 HB3 LEU A 8 17.344 2.186 -2.856 1.00 0.00 H new ATOM 0 HG LEU A 8 14.371 2.643 -2.336 1.00 0.00 H new ATOM 0 HD11 LEU A 8 14.221 2.729 -4.814 1.00 0.00 H new ATOM 0 HD12 LEU A 8 15.284 4.013 -4.190 1.00 0.00 H new ATOM 0 HD13 LEU A 8 15.989 2.553 -4.924 1.00 0.00 H new ATOM 0 HD21 LEU A 8 14.070 0.549 -3.631 1.00 0.00 H new ATOM 0 HD22 LEU A 8 15.837 0.364 -3.739 1.00 0.00 H new ATOM 0 HD23 LEU A 8 15.026 0.261 -2.158 1.00 0.00 H new ATOM 99 N MET A 9 17.363 3.418 0.747 1.00 0.00 N ATOM 100 CA MET A 9 18.331 4.058 1.618 1.00 0.00 C ATOM 101 C MET A 9 18.686 3.148 2.793 1.00 0.00 C ATOM 102 O MET A 9 19.840 3.085 3.215 1.00 0.00 O ATOM 103 CB MET A 9 17.739 5.365 2.150 1.00 0.00 C ATOM 104 CG MET A 9 17.151 6.162 0.989 1.00 0.00 C ATOM 105 SD MET A 9 16.767 7.841 1.545 1.00 0.00 S ATOM 106 CE MET A 9 15.499 7.400 2.760 1.00 0.00 C ATOM 0 H MET A 9 16.426 3.817 0.801 1.00 0.00 H new ATOM 0 HA MET A 9 19.238 4.260 1.048 1.00 0.00 H new ATOM 0 HB2 MET A 9 16.966 5.153 2.889 1.00 0.00 H new ATOM 0 HB3 MET A 9 18.510 5.949 2.653 1.00 0.00 H new ATOM 0 HG2 MET A 9 17.859 6.194 0.161 1.00 0.00 H new ATOM 0 HG3 MET A 9 16.249 5.675 0.619 1.00 0.00 H new ATOM 0 HE1 MET A 9 14.845 8.256 2.931 1.00 0.00 H new ATOM 0 HE2 MET A 9 14.910 6.563 2.384 1.00 0.00 H new ATOM 0 HE3 MET A 9 15.977 7.116 3.698 1.00 0.00 H new HETATM 116 N DBB A 10 17.676 2.461 3.331 1.00 0.00 N HETATM 117 CA DBB A 10 17.886 1.574 4.475 1.00 0.00 C HETATM 118 C DBB A 10 17.070 2.036 5.670 1.00 0.00 C HETATM 119 O DBB A 10 17.621 2.371 6.719 1.00 0.00 O HETATM 120 CB DBB A 10 17.483 0.132 4.148 1.00 0.00 C HETATM 121 CG DBB A 10 16.175 0.161 3.362 1.00 0.00 C HETATM 0 HG3 DBB A 10 15.400 0.636 3.963 1.00 0.00 H new HETATM 0 HG2 DBB A 10 16.317 0.725 2.440 1.00 0.00 H new HETATM 0 HG1 DBB A 10 15.873 -0.858 3.120 1.00 0.00 H new HETATM 0 HB3 DBB A 10 18.264 -0.357 3.566 1.00 0.00 H new HETATM 0 HA DBB A 10 18.950 1.608 4.710 1.00 0.00 H new ATOM 128 N GLY A 11 15.750 2.041 5.511 1.00 0.00 N ATOM 129 CA GLY A 11 14.877 2.450 6.594 1.00 0.00 C ATOM 130 C GLY A 11 13.463 2.763 6.096 1.00 0.00 C ATOM 131 O GLY A 11 13.002 3.900 6.193 1.00 0.00 O ATOM 0 H GLY A 11 15.271 1.769 4.652 1.00 0.00 H new ATOM 0 HA2 GLY A 11 14.832 1.660 7.343 1.00 0.00 H new ATOM 0 HA3 GLY A 11 15.293 3.330 7.084 1.00 0.00 H new ATOM 135 N CYS A 12 12.778 1.748 5.570 1.00 0.00 N ATOM 136 CA CYS A 12 11.416 1.934 5.068 1.00 0.00 C ATOM 137 C CYS A 12 10.676 0.613 4.981 1.00 0.00 C ATOM 138 O CYS A 12 11.045 -0.372 5.619 1.00 0.00 O ATOM 139 CB CYS A 12 11.444 2.554 3.674 1.00 0.00 C ATOM 140 SG CYS A 12 12.977 3.470 3.467 1.00 0.00 S ATOM 0 H CYS A 12 13.138 0.798 5.481 1.00 0.00 H new ATOM 0 HA CYS A 12 10.902 2.593 5.768 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.366 1.776 2.915 1.00 0.00 H new ATOM 0 HB3 CYS A 12 10.589 3.217 3.540 1.00 0.00 H new ATOM 145 N GLY A 13 9.634 0.613 4.159 1.00 0.00 N ATOM 146 CA GLY A 13 8.819 -0.573 3.941 1.00 0.00 C ATOM 147 C GLY A 13 8.728 -0.864 2.452 1.00 0.00 C ATOM 148 O GLY A 13 8.015 -1.768 2.021 1.00 0.00 O ATOM 0 H GLY A 13 9.332 1.430 3.628 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.254 -1.426 4.462 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.822 -0.422 4.354 1.00 0.00 H new ATOM 152 N TRP A 14 9.473 -0.078 1.680 1.00 0.00 N ATOM 153 CA TRP A 14 9.512 -0.218 0.230 1.00 0.00 C ATOM 154 C TRP A 14 8.948 -1.573 -0.219 1.00 0.00 C ATOM 155 O TRP A 14 7.737 -1.790 -0.171 1.00 0.00 O ATOM 156 CB TRP A 14 10.961 -0.033 -0.241 1.00 0.00 C ATOM 157 CG TRP A 14 11.849 -1.032 0.440 1.00 0.00 C ATOM 158 CD1 TRP A 14 11.473 -1.797 1.479 1.00 0.00 C ATOM 159 CD2 TRP A 14 13.231 -1.398 0.142 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.524 -2.616 1.843 1.00 0.00 N ATOM 161 CE2 TRP A 14 13.631 -2.407 1.049 1.00 0.00 C ATOM 162 CE3 TRP A 14 14.165 -0.962 -0.813 1.00 0.00 C ATOM 163 CZ2 TRP A 14 14.909 -2.964 1.008 1.00 0.00 C ATOM 164 CZ3 TRP A 14 15.454 -1.521 -0.856 1.00 0.00 C ATOM 165 CH2 TRP A 14 15.824 -2.519 0.051 1.00 0.00 C ATOM 0 H TRP A 14 10.064 0.671 2.041 1.00 0.00 H new ATOM 0 HA TRP A 14 8.881 0.546 -0.224 1.00 0.00 H new ATOM 0 HB2 TRP A 14 11.020 -0.158 -1.322 1.00 0.00 H new ATOM 0 HB3 TRP A 14 11.299 0.979 -0.018 1.00 0.00 H new ATOM 0 HD1 TRP A 14 10.503 -1.775 1.954 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.486 -3.292 2.606 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.891 -0.192 -1.519 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 15.189 -3.734 1.711 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 16.163 -1.177 -1.594 1.00 0.00 H new ATOM 0 HH2 TRP A 14 16.816 -2.945 0.012 1.00 0.00 H new ATOM 176 N LEU A 15 9.817 -2.478 -0.664 1.00 0.00 N ATOM 177 CA LEU A 15 9.380 -3.789 -1.116 1.00 0.00 C ATOM 178 C LEU A 15 9.659 -4.835 -0.040 1.00 0.00 C ATOM 179 O LEU A 15 8.946 -5.833 0.071 1.00 0.00 O ATOM 180 CB LEU A 15 10.122 -4.163 -2.402 1.00 0.00 C ATOM 181 CG LEU A 15 11.507 -3.507 -2.405 1.00 0.00 C ATOM 182 CD1 LEU A 15 12.401 -4.204 -3.432 1.00 0.00 C ATOM 183 CD2 LEU A 15 11.381 -2.021 -2.763 1.00 0.00 C ATOM 0 H LEU A 15 10.824 -2.325 -0.720 1.00 0.00 H new ATOM 0 HA LEU A 15 8.308 -3.758 -1.311 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.221 -5.246 -2.475 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.552 -3.836 -3.271 1.00 0.00 H new ATOM 0 HG LEU A 15 11.948 -3.601 -1.413 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.386 -3.737 -3.434 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.500 -5.258 -3.173 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.955 -4.114 -4.423 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.369 -1.562 -2.763 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.935 -1.922 -3.752 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.749 -1.522 -2.028 1.00 0.00 H new HETATM 195 N DBU A 16 10.702 -4.594 0.751 1.00 0.00 N HETATM 196 CA DBU A 16 11.110 -5.444 1.801 1.00 0.00 C HETATM 197 CB DBU A 16 12.169 -6.359 1.837 1.00 0.00 C HETATM 198 CG DBU A 16 13.125 -6.630 0.704 1.00 0.00 C HETATM 199 C DBU A 16 10.227 -5.269 3.013 1.00 0.00 C HETATM 200 O DBU A 16 9.566 -6.208 3.455 1.00 0.00 O HETATM 0 HG3 DBU A 16 12.570 -6.987 -0.163 1.00 0.00 H new HETATM 0 HG2 DBU A 16 13.651 -5.711 0.444 1.00 0.00 H new HETATM 0 HG1 DBU A 16 13.847 -7.387 1.010 1.00 0.00 H new HETATM 0 HB DBU A 16 12.314 -6.921 2.760 1.00 0.00 H new ATOM 206 N GLY A 17 10.209 -4.056 3.560 1.00 0.00 N ATOM 207 CA GLY A 17 9.390 -3.773 4.731 1.00 0.00 C ATOM 208 C GLY A 17 10.198 -3.060 5.811 1.00 0.00 C ATOM 209 O GLY A 17 9.776 -2.028 6.332 1.00 0.00 O ATOM 0 H GLY A 17 10.747 -3.262 3.214 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.539 -3.155 4.442 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.987 -4.704 5.130 1.00 0.00 H new ATOM 213 N LEU A 18 11.356 -3.618 6.151 1.00 0.00 N ATOM 214 CA LEU A 18 12.207 -3.018 7.173 1.00 0.00 C ATOM 215 C LEU A 18 13.294 -2.152 6.545 1.00 0.00 C ATOM 216 O LEU A 18 13.403 -0.964 6.852 1.00 0.00 O ATOM 217 CB LEU A 18 12.850 -4.106 8.028 1.00 0.00 C ATOM 218 CG LEU A 18 11.784 -4.754 8.913 1.00 0.00 C ATOM 219 CD1 LEU A 18 12.360 -6.005 9.578 1.00 0.00 C ATOM 220 CD2 LEU A 18 11.349 -3.760 9.992 1.00 0.00 C ATOM 0 H LEU A 18 11.724 -4.476 5.739 1.00 0.00 H new ATOM 0 HA LEU A 18 11.580 -2.385 7.801 1.00 0.00 H new ATOM 0 HB2 LEU A 18 13.315 -4.858 7.390 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.640 -3.679 8.645 1.00 0.00 H new ATOM 0 HG LEU A 18 10.925 -5.032 8.302 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.599 -6.465 10.208 1.00 0.00 H new ATOM 0 HD12 LEU A 18 12.673 -6.713 8.811 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.219 -5.729 10.189 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.589 -4.219 10.624 1.00 0.00 H new ATOM 0 HD22 LEU A 18 12.210 -3.484 10.601 1.00 0.00 H new ATOM 0 HD23 LEU A 18 10.938 -2.868 9.520 1.00 0.00 H new ATOM 232 N CYS A 19 14.102 -2.753 5.672 1.00 0.00 N ATOM 233 CA CYS A 19 15.178 -2.029 5.019 1.00 0.00 C ATOM 234 C CYS A 19 16.286 -2.993 4.600 1.00 0.00 C ATOM 235 O CYS A 19 16.846 -3.707 5.432 1.00 0.00 O ATOM 236 CB CYS A 19 15.747 -0.981 5.976 1.00 0.00 C ATOM 237 SG CYS A 19 17.528 -0.810 5.700 1.00 0.00 S ATOM 0 H CYS A 19 14.028 -3.735 5.405 1.00 0.00 H new ATOM 0 HA CYS A 19 14.783 -1.536 4.131 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.251 -0.023 5.819 1.00 0.00 H new ATOM 0 HB3 CYS A 19 15.555 -1.274 7.008 1.00 0.00 H new ATOM 242 N VAL A 20 16.603 -3.002 3.312 1.00 0.00 N ATOM 243 CA VAL A 20 17.649 -3.876 2.798 1.00 0.00 C ATOM 244 C VAL A 20 18.604 -3.087 1.910 1.00 0.00 C ATOM 245 O VAL A 20 18.619 -3.258 0.690 1.00 0.00 O ATOM 246 CB VAL A 20 17.029 -5.019 1.995 1.00 0.00 C ATOM 247 CG1 VAL A 20 18.123 -6.005 1.585 1.00 0.00 C ATOM 248 CG2 VAL A 20 15.989 -5.738 2.858 1.00 0.00 C ATOM 0 H VAL A 20 16.154 -2.417 2.607 1.00 0.00 H new ATOM 0 HA VAL A 20 18.204 -4.289 3.641 1.00 0.00 H new ATOM 0 HB VAL A 20 16.548 -4.620 1.102 1.00 0.00 H new ATOM 0 HG11 VAL A 20 17.682 -6.821 1.012 1.00 0.00 H new ATOM 0 HG12 VAL A 20 18.865 -5.492 0.973 1.00 0.00 H new ATOM 0 HG13 VAL A 20 18.604 -6.407 2.477 1.00 0.00 H new ATOM 0 HG21 VAL A 20 15.545 -6.554 2.288 1.00 0.00 H new ATOM 0 HG22 VAL A 20 16.471 -6.138 3.750 1.00 0.00 H new ATOM 0 HG23 VAL A 20 15.210 -5.034 3.151 1.00 0.00 H new ATOM 258 N ARG A 21 19.397 -2.220 2.531 1.00 0.00 N ATOM 259 CA ARG A 21 20.351 -1.404 1.791 1.00 0.00 C ATOM 260 C ARG A 21 19.647 -0.237 1.109 1.00 0.00 C ATOM 261 O ARG A 21 18.967 -0.474 0.122 1.00 0.00 O ATOM 262 CB ARG A 21 21.067 -2.255 0.742 1.00 0.00 C ATOM 263 CG ARG A 21 22.533 -1.831 0.659 1.00 0.00 C ATOM 264 CD ARG A 21 23.242 -2.200 1.964 1.00 0.00 C ATOM 265 NE ARG A 21 24.649 -1.824 1.901 1.00 0.00 N ATOM 266 CZ ARG A 21 25.335 -1.548 3.005 1.00 0.00 C ATOM 267 NH1 ARG A 21 24.748 -1.608 4.169 1.00 0.00 N1+ ATOM 268 NH2 ARG A 21 26.594 -1.212 2.925 1.00 0.00 N ATOM 269 OXT ARG A 21 19.797 0.877 1.583 1.00 0.00 O ATOM 0 H ARG A 21 19.398 -2.065 3.539 1.00 0.00 H new ATOM 0 HA ARG A 21 21.082 -1.008 2.496 1.00 0.00 H new ATOM 0 HB2 ARG A 21 20.997 -3.311 1.004 1.00 0.00 H new ATOM 0 HB3 ARG A 21 20.587 -2.135 -0.229 1.00 0.00 H new ATOM 0 HG2 ARG A 21 23.019 -2.323 -0.184 1.00 0.00 H new ATOM 0 HG3 ARG A 21 22.603 -0.757 0.485 1.00 0.00 H new ATOM 0 HD2 ARG A 21 22.761 -1.695 2.802 1.00 0.00 H new ATOM 0 HD3 ARG A 21 23.153 -3.271 2.144 1.00 0.00 H new ATOM 0 HE ARG A 21 25.114 -1.772 0.995 1.00 0.00 H new ATOM 0 HH11 ARG A 21 23.763 -1.867 4.231 1.00 0.00 H new ATOM 0 HH12 ARG A 21 25.274 -1.396 5.017 1.00 0.00 H new ATOM 0 HH21 ARG A 21 27.051 -1.161 2.015 1.00 0.00 H new ATOM 0 HH22 ARG A 21 27.120 -1.000 3.773 1.00 0.00 H new TER 283 ARG A 21