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 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 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 -131:sc= 0 (180deg=-0.151) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 6.233 0.271 5.702 1.00 0.00 N ATOM 2 CA ALA A 1 5.306 0.848 4.687 1.00 0.00 C ATOM 3 C ALA A 1 5.537 2.352 4.588 1.00 0.00 C ATOM 4 O ALA A 1 5.005 3.126 5.384 1.00 0.00 O ATOM 5 CB ALA A 1 3.860 0.569 5.104 1.00 0.00 C ATOM 0 H1 ALA A 1 6.077 -0.755 5.771 1.00 0.00 H new ATOM 0 H2 ALA A 1 7.217 0.453 5.417 1.00 0.00 H new ATOM 0 H3 ALA A 1 6.053 0.712 6.627 1.00 0.00 H new ATOM 0 HA ALA A 1 5.494 0.392 3.715 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.180 0.990 4.363 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.702 -0.507 5.171 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.667 1.025 6.075 1.00 0.00 H new ATOM 13 N GLY A 2 6.332 2.760 3.603 1.00 0.00 N ATOM 14 CA GLY A 2 6.622 4.176 3.411 1.00 0.00 C ATOM 15 C GLY A 2 7.645 4.666 4.430 1.00 0.00 C ATOM 16 O GLY A 2 7.727 5.862 4.716 1.00 0.00 O ATOM 0 H GLY A 2 6.782 2.137 2.932 1.00 0.00 H new ATOM 0 HA2 GLY A 2 7.001 4.340 2.402 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.703 4.755 3.505 1.00 0.00 H new ATOM 20 N GLY A 3 8.422 3.737 4.978 1.00 0.00 N ATOM 21 CA GLY A 3 9.434 4.087 5.967 1.00 0.00 C ATOM 22 C GLY A 3 10.478 5.021 5.367 1.00 0.00 C ATOM 23 O GLY A 3 10.950 5.948 6.027 1.00 0.00 O ATOM 0 H GLY A 3 8.371 2.743 4.756 1.00 0.00 H new ATOM 0 HA2 GLY A 3 8.961 4.566 6.824 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.918 3.182 6.335 1.00 0.00 H new HETATM 27 N DBU A 4 10.834 4.775 4.111 1.00 0.00 N HETATM 28 CA DBU A 4 11.791 5.577 3.458 1.00 0.00 C HETATM 29 CB DBU A 4 11.824 5.981 2.118 1.00 0.00 C HETATM 30 CG DBU A 4 10.790 5.609 1.085 1.00 0.00 C HETATM 31 C DBU A 4 12.872 5.999 4.423 1.00 0.00 C HETATM 32 O DBU A 4 13.318 7.145 4.417 1.00 0.00 O HETATM 0 HG3 DBU A 4 10.752 4.524 0.983 1.00 0.00 H new HETATM 0 HG2 DBU A 4 9.814 5.979 1.398 1.00 0.00 H new HETATM 0 HG1 DBU A 4 11.056 6.055 0.127 1.00 0.00 H new HETATM 0 HB DBU A 4 12.656 6.609 1.799 1.00 0.00 H new HETATM 0 H DBU A 4 10.035 4.410 3.592 1.00 0.00 H new ATOM 38 N ILE A 5 13.301 5.060 5.263 1.00 0.00 N ATOM 39 CA ILE A 5 14.343 5.341 6.244 1.00 0.00 C ATOM 40 C ILE A 5 14.990 4.041 6.730 1.00 0.00 C ATOM 41 O ILE A 5 16.207 3.876 6.641 1.00 0.00 O ATOM 42 CB ILE A 5 13.750 6.120 7.432 1.00 0.00 C ATOM 43 CG1 ILE A 5 14.002 7.619 7.241 1.00 0.00 C ATOM 44 CG2 ILE A 5 14.399 5.668 8.745 1.00 0.00 C ATOM 45 CD1 ILE A 5 15.491 7.915 7.418 1.00 0.00 C ATOM 0 H ILE A 5 12.945 4.104 5.284 1.00 0.00 H new ATOM 0 HA ILE A 5 15.113 5.950 5.770 1.00 0.00 H new ATOM 0 HB ILE A 5 12.679 5.925 7.476 1.00 0.00 H new ATOM 0 HG12 ILE A 5 13.675 7.930 6.249 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.419 8.191 7.963 1.00 0.00 H new ATOM 0 HG21 ILE A 5 13.969 6.228 9.575 1.00 0.00 H new ATOM 0 HG22 ILE A 5 14.218 4.603 8.893 1.00 0.00 H new ATOM 0 HG23 ILE A 5 15.473 5.850 8.702 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.669 8.982 7.282 1.00 0.00 H new ATOM 0 HD12 ILE A 5 15.804 7.620 8.420 1.00 0.00 H new ATOM 0 HD13 ILE A 5 16.064 7.355 6.679 1.00 0.00 H new ATOM 57 N PRO A 6 14.202 3.123 7.230 1.00 0.00 N ATOM 58 CA PRO A 6 14.713 1.813 7.730 1.00 0.00 C ATOM 59 C PRO A 6 15.614 1.131 6.708 1.00 0.00 C ATOM 60 O PRO A 6 16.591 0.477 7.067 1.00 0.00 O ATOM 61 CB PRO A 6 13.442 0.994 7.959 1.00 0.00 C ATOM 62 CG PRO A 6 12.367 1.998 8.199 1.00 0.00 C ATOM 63 CD PRO A 6 12.744 3.237 7.387 1.00 0.00 C ATOM 0 HA PRO A 6 15.323 1.923 8.627 1.00 0.00 H new ATOM 0 HB2 PRO A 6 13.213 0.372 7.094 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.553 0.325 8.812 1.00 0.00 H new ATOM 0 HG2 PRO A 6 11.397 1.610 7.888 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.289 2.238 9.259 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.238 3.252 6.422 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.468 4.155 7.906 1.00 0.00 H new HETATM 71 N DAL A 7 15.278 1.296 5.434 1.00 0.00 N HETATM 72 CA DAL A 7 16.063 0.703 4.360 1.00 0.00 C HETATM 73 CB DAL A 7 17.394 1.441 4.222 1.00 0.00 C HETATM 74 C DAL A 7 15.312 0.796 3.041 1.00 0.00 C HETATM 75 O DAL A 7 15.415 -0.086 2.188 1.00 0.00 O HETATM 0 HB3 DAL A 7 17.206 2.490 3.993 1.00 0.00 H new HETATM 0 HB1 DAL A 7 17.977 0.993 3.417 1.00 0.00 H new HETATM 0 HA DAL A 7 16.241 -0.345 4.603 1.00 0.00 H new ATOM 80 N LEU A 8 14.563 1.880 2.877 1.00 0.00 N ATOM 81 CA LEU A 8 13.806 2.091 1.656 1.00 0.00 C ATOM 82 C LEU A 8 14.521 3.105 0.771 1.00 0.00 C ATOM 83 O LEU A 8 14.302 3.150 -0.438 1.00 0.00 O ATOM 84 CB LEU A 8 12.400 2.591 1.997 1.00 0.00 C ATOM 85 CG LEU A 8 11.852 1.828 3.214 1.00 0.00 C ATOM 86 CD1 LEU A 8 10.323 1.872 3.195 1.00 0.00 C ATOM 87 CD2 LEU A 8 12.319 0.368 3.185 1.00 0.00 C ATOM 0 H LEU A 8 14.466 2.621 3.572 1.00 0.00 H new ATOM 0 HA LEU A 8 13.726 1.147 1.117 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.427 3.660 2.209 1.00 0.00 H new ATOM 0 HB3 LEU A 8 11.738 2.452 1.142 1.00 0.00 H new ATOM 0 HG LEU A 8 12.226 2.300 4.123 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.933 1.331 4.057 1.00 0.00 H new ATOM 0 HD12 LEU A 8 9.988 2.909 3.235 1.00 0.00 H new ATOM 0 HD13 LEU A 8 9.957 1.407 2.279 1.00 0.00 H new ATOM 0 HD21 LEU A 8 11.922 -0.158 4.053 1.00 0.00 H new ATOM 0 HD22 LEU A 8 11.959 -0.111 2.275 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.408 0.334 3.206 1.00 0.00 H new ATOM 99 N MET A 9 15.384 3.908 1.387 1.00 0.00 N ATOM 100 CA MET A 9 16.137 4.912 0.647 1.00 0.00 C ATOM 101 C MET A 9 17.067 4.229 -0.348 1.00 0.00 C ATOM 102 O MET A 9 17.184 4.652 -1.497 1.00 0.00 O ATOM 103 CB MET A 9 16.952 5.785 1.605 1.00 0.00 C ATOM 104 CG MET A 9 16.239 5.870 2.956 1.00 0.00 C ATOM 105 SD MET A 9 17.126 7.024 4.032 1.00 0.00 S ATOM 106 CE MET A 9 16.402 8.544 3.370 1.00 0.00 C ATOM 0 H MET A 9 15.577 3.883 2.388 1.00 0.00 H new ATOM 0 HA MET A 9 15.435 5.548 0.108 1.00 0.00 H new ATOM 0 HB2 MET A 9 17.950 5.366 1.735 1.00 0.00 H new ATOM 0 HB3 MET A 9 17.078 6.783 1.185 1.00 0.00 H new ATOM 0 HG2 MET A 9 15.210 6.203 2.817 1.00 0.00 H new ATOM 0 HG3 MET A 9 16.195 4.884 3.419 1.00 0.00 H new ATOM 0 HE1 MET A 9 17.195 9.259 3.150 1.00 0.00 H new ATOM 0 HE2 MET A 9 15.853 8.318 2.456 1.00 0.00 H new ATOM 0 HE3 MET A 9 15.721 8.973 4.105 1.00 0.00 H new HETATM 116 N DBB A 10 17.709 3.155 0.100 1.00 0.00 N HETATM 117 CA DBB A 10 18.610 2.403 -0.766 1.00 0.00 C HETATM 118 C DBB A 10 20.017 2.324 -0.176 1.00 0.00 C HETATM 119 O DBB A 10 20.901 3.088 -0.563 1.00 0.00 O HETATM 120 CB DBB A 10 18.060 0.991 -0.983 1.00 0.00 C HETATM 121 CG DBB A 10 16.536 1.017 -0.830 1.00 0.00 C HETATM 0 HG3 DBB A 10 16.277 1.361 0.171 1.00 0.00 H new HETATM 0 HG2 DBB A 10 16.108 1.694 -1.569 1.00 0.00 H new HETATM 0 HG1 DBB A 10 16.138 0.014 -0.983 1.00 0.00 H new HETATM 0 HB2 DBB A 10 18.499 0.302 -0.261 1.00 0.00 H new HETATM 0 HA DBB A 10 18.674 2.925 -1.721 1.00 0.00 H new ATOM 128 N GLY A 11 20.225 1.396 0.755 1.00 0.00 N ATOM 129 CA GLY A 11 21.537 1.237 1.370 1.00 0.00 C ATOM 130 C GLY A 11 21.502 0.202 2.488 1.00 0.00 C ATOM 131 O GLY A 11 22.495 -0.478 2.746 1.00 0.00 O ATOM 0 H GLY A 11 19.512 0.751 1.096 1.00 0.00 H new ATOM 0 HA2 GLY A 11 22.261 0.934 0.614 1.00 0.00 H new ATOM 0 HA3 GLY A 11 21.873 2.194 1.768 1.00 0.00 H new ATOM 135 N CYS A 12 20.355 0.085 3.147 1.00 0.00 N ATOM 136 CA CYS A 12 20.211 -0.872 4.238 1.00 0.00 C ATOM 137 C CYS A 12 20.464 -2.291 3.738 1.00 0.00 C ATOM 138 O CYS A 12 21.525 -2.586 3.188 1.00 0.00 O ATOM 139 CB CYS A 12 18.802 -0.777 4.820 1.00 0.00 C ATOM 140 SG CYS A 12 18.543 0.875 5.494 1.00 0.00 S ATOM 0 H CYS A 12 19.519 0.635 2.948 1.00 0.00 H new ATOM 0 HA CYS A 12 20.943 -0.637 5.011 1.00 0.00 H new ATOM 0 HB2 CYS A 12 18.062 -0.987 4.047 1.00 0.00 H new ATOM 0 HB3 CYS A 12 18.668 -1.526 5.601 1.00 0.00 H new ATOM 145 N GLY A 13 19.479 -3.161 3.928 1.00 0.00 N ATOM 146 CA GLY A 13 19.595 -4.546 3.488 1.00 0.00 C ATOM 147 C GLY A 13 18.234 -5.087 3.123 1.00 0.00 C ATOM 148 O GLY A 13 17.844 -6.177 3.539 1.00 0.00 O ATOM 0 H GLY A 13 18.594 -2.933 4.382 1.00 0.00 H new ATOM 0 HA2 GLY A 13 20.263 -4.609 2.629 1.00 0.00 H new ATOM 0 HA3 GLY A 13 20.036 -5.152 4.279 1.00 0.00 H new ATOM 152 N TRP A 14 17.518 -4.308 2.332 1.00 0.00 N ATOM 153 CA TRP A 14 16.199 -4.697 1.896 1.00 0.00 C ATOM 154 C TRP A 14 16.257 -6.013 1.158 1.00 0.00 C ATOM 155 O TRP A 14 17.299 -6.404 0.631 1.00 0.00 O ATOM 156 CB TRP A 14 15.617 -3.614 0.990 1.00 0.00 C ATOM 157 CG TRP A 14 14.358 -3.090 1.593 1.00 0.00 C ATOM 158 CD1 TRP A 14 14.062 -3.118 2.912 1.00 0.00 C ATOM 159 CD2 TRP A 14 13.227 -2.461 0.930 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.811 -2.556 3.100 1.00 0.00 N ATOM 161 CE2 TRP A 14 12.257 -2.133 1.905 1.00 0.00 C ATOM 162 CE3 TRP A 14 12.954 -2.150 -0.412 1.00 0.00 C ATOM 163 CZ2 TRP A 14 11.055 -1.517 1.557 1.00 0.00 C ATOM 164 CZ3 TRP A 14 11.746 -1.529 -0.766 1.00 0.00 C ATOM 165 CH2 TRP A 14 10.799 -1.213 0.218 1.00 0.00 C ATOM 0 H TRP A 14 17.832 -3.403 1.981 1.00 0.00 H new ATOM 0 HA TRP A 14 15.558 -4.817 2.770 1.00 0.00 H new ATOM 0 HB2 TRP A 14 16.337 -2.805 0.862 1.00 0.00 H new ATOM 0 HB3 TRP A 14 15.417 -4.022 -0.001 1.00 0.00 H new ATOM 0 HD1 TRP A 14 14.697 -3.514 3.691 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.354 -2.465 4.007 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.678 -2.390 -1.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.327 -1.277 2.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 11.545 -1.294 -1.801 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.871 -0.734 -0.059 1.00 0.00 H new ATOM 176 N LEU A 15 15.128 -6.691 1.128 1.00 0.00 N ATOM 177 CA LEU A 15 15.039 -7.968 0.454 1.00 0.00 C ATOM 178 C LEU A 15 15.716 -7.914 -0.916 1.00 0.00 C ATOM 179 O LEU A 15 15.901 -8.943 -1.564 1.00 0.00 O ATOM 180 CB LEU A 15 13.570 -8.375 0.301 1.00 0.00 C ATOM 181 CG LEU A 15 12.706 -7.190 -0.162 1.00 0.00 C ATOM 182 CD1 LEU A 15 12.255 -6.377 1.053 1.00 0.00 C ATOM 183 CD2 LEU A 15 13.495 -6.289 -1.120 1.00 0.00 C ATOM 0 H LEU A 15 14.260 -6.378 1.563 1.00 0.00 H new ATOM 0 HA LEU A 15 15.558 -8.712 1.058 1.00 0.00 H new ATOM 0 HB2 LEU A 15 13.489 -9.189 -0.419 1.00 0.00 H new ATOM 0 HB3 LEU A 15 13.194 -8.752 1.252 1.00 0.00 H new ATOM 0 HG LEU A 15 11.834 -7.579 -0.687 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.643 -5.538 0.722 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.671 -7.012 1.719 1.00 0.00 H new ATOM 0 HD13 LEU A 15 13.129 -6.001 1.584 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.867 -5.456 -1.437 1.00 0.00 H new ATOM 0 HD22 LEU A 15 14.379 -5.904 -0.612 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.800 -6.866 -1.993 1.00 0.00 H new HETATM 195 N DBU A 16 16.086 -6.709 -1.353 1.00 0.00 N HETATM 196 CA DBU A 16 16.722 -6.530 -2.597 1.00 0.00 C HETATM 197 CB DBU A 16 16.171 -6.074 -3.797 1.00 0.00 C HETATM 198 CG DBU A 16 14.722 -5.686 -3.934 1.00 0.00 C HETATM 199 C DBU A 16 18.180 -6.910 -2.496 1.00 0.00 C HETATM 200 O DBU A 16 18.824 -6.708 -1.467 1.00 0.00 O HETATM 0 HG3 DBU A 16 14.092 -6.543 -3.697 1.00 0.00 H new HETATM 0 HG2 DBU A 16 14.497 -4.870 -3.247 1.00 0.00 H new HETATM 0 HG1 DBU A 16 14.527 -5.364 -4.957 1.00 0.00 H new HETATM 0 HB DBU A 16 16.817 -5.996 -4.671 1.00 0.00 H new ATOM 206 N GLY A 17 18.706 -7.473 -3.577 1.00 0.00 N ATOM 207 CA GLY A 17 20.105 -7.888 -3.604 1.00 0.00 C ATOM 208 C GLY A 17 21.033 -6.684 -3.469 1.00 0.00 C ATOM 209 O GLY A 17 22.050 -6.746 -2.779 1.00 0.00 O ATOM 0 H GLY A 17 18.192 -7.652 -4.439 1.00 0.00 H new ATOM 0 HA2 GLY A 17 20.295 -8.592 -2.794 1.00 0.00 H new ATOM 0 HA3 GLY A 17 20.315 -8.411 -4.537 1.00 0.00 H new ATOM 213 N LEU A 18 20.670 -5.593 -4.131 1.00 0.00 N ATOM 214 CA LEU A 18 21.472 -4.375 -4.080 1.00 0.00 C ATOM 215 C LEU A 18 20.582 -3.173 -3.784 1.00 0.00 C ATOM 216 O LEU A 18 20.800 -2.080 -4.308 1.00 0.00 O ATOM 217 CB LEU A 18 22.190 -4.170 -5.416 1.00 0.00 C ATOM 218 CG LEU A 18 23.237 -5.269 -5.605 1.00 0.00 C ATOM 219 CD1 LEU A 18 23.796 -5.204 -7.027 1.00 0.00 C ATOM 220 CD2 LEU A 18 24.373 -5.065 -4.602 1.00 0.00 C ATOM 0 H LEU A 18 19.831 -5.525 -4.707 1.00 0.00 H new ATOM 0 HA LEU A 18 22.212 -4.473 -3.285 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.471 -4.193 -6.235 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.667 -3.190 -5.438 1.00 0.00 H new ATOM 0 HG LEU A 18 22.775 -6.243 -5.441 1.00 0.00 H new ATOM 0 HD11 LEU A 18 24.542 -5.987 -7.161 1.00 0.00 H new ATOM 0 HD12 LEU A 18 22.987 -5.347 -7.743 1.00 0.00 H new ATOM 0 HD13 LEU A 18 24.258 -4.231 -7.192 1.00 0.00 H new ATOM 0 HD21 LEU A 18 25.120 -5.847 -4.735 1.00 0.00 H new ATOM 0 HD22 LEU A 18 24.834 -4.091 -4.767 1.00 0.00 H new ATOM 0 HD23 LEU A 18 23.976 -5.111 -3.588 1.00 0.00 H new ATOM 232 N CYS A 19 19.572 -3.387 -2.945 1.00 0.00 N ATOM 233 CA CYS A 19 18.642 -2.321 -2.589 1.00 0.00 C ATOM 234 C CYS A 19 17.793 -1.938 -3.797 1.00 0.00 C ATOM 235 O CYS A 19 18.129 -2.267 -4.935 1.00 0.00 O ATOM 236 CB CYS A 19 19.407 -1.094 -2.085 1.00 0.00 C ATOM 237 SG CYS A 19 18.559 0.415 -2.624 1.00 0.00 S ATOM 0 H CYS A 19 19.378 -4.285 -2.501 1.00 0.00 H new ATOM 0 HA CYS A 19 17.989 -2.683 -1.794 1.00 0.00 H new ATOM 0 HB2 CYS A 19 19.475 -1.117 -0.997 1.00 0.00 H new ATOM 0 HB3 CYS A 19 20.427 -1.106 -2.468 1.00 0.00 H new ATOM 242 N VAL A 20 16.690 -1.244 -3.540 1.00 0.00 N ATOM 243 CA VAL A 20 15.800 -0.828 -4.614 1.00 0.00 C ATOM 244 C VAL A 20 15.609 0.685 -4.594 1.00 0.00 C ATOM 245 O VAL A 20 15.342 1.274 -3.546 1.00 0.00 O ATOM 246 CB VAL A 20 14.448 -1.520 -4.457 1.00 0.00 C ATOM 247 CG1 VAL A 20 13.447 -0.923 -5.447 1.00 0.00 C ATOM 248 CG2 VAL A 20 14.617 -3.015 -4.729 1.00 0.00 C ATOM 0 H VAL A 20 16.394 -0.960 -2.606 1.00 0.00 H new ATOM 0 HA VAL A 20 16.246 -1.111 -5.568 1.00 0.00 H new ATOM 0 HB VAL A 20 14.075 -1.373 -3.443 1.00 0.00 H new ATOM 0 HG11 VAL A 20 12.483 -1.419 -5.333 1.00 0.00 H new ATOM 0 HG12 VAL A 20 13.333 0.143 -5.250 1.00 0.00 H new ATOM 0 HG13 VAL A 20 13.811 -1.067 -6.464 1.00 0.00 H new ATOM 0 HG21 VAL A 20 13.655 -3.516 -4.619 1.00 0.00 H new ATOM 0 HG22 VAL A 20 14.988 -3.161 -5.744 1.00 0.00 H new ATOM 0 HG23 VAL A 20 15.329 -3.436 -4.019 1.00 0.00 H new ATOM 258 N ARG A 21 15.750 1.309 -5.758 1.00 0.00 N ATOM 259 CA ARG A 21 15.591 2.755 -5.865 1.00 0.00 C ATOM 260 C ARG A 21 15.229 3.152 -7.292 1.00 0.00 C ATOM 261 O ARG A 21 15.111 4.340 -7.543 1.00 0.00 O ATOM 262 CB ARG A 21 16.891 3.451 -5.456 1.00 0.00 C ATOM 263 CG ARG A 21 18.060 2.829 -6.221 1.00 0.00 C ATOM 264 CD ARG A 21 18.667 3.870 -7.161 1.00 0.00 C ATOM 265 NE ARG A 21 19.728 3.269 -7.960 1.00 0.00 N ATOM 266 CZ ARG A 21 20.166 3.852 -9.071 1.00 0.00 C ATOM 267 NH1 ARG A 21 19.645 4.982 -9.464 1.00 0.00 N1+ ATOM 268 NH2 ARG A 21 21.117 3.294 -9.770 1.00 0.00 N ATOM 269 OXT ARG A 21 15.076 2.262 -8.113 1.00 0.00 O ATOM 0 H ARG A 21 15.973 0.840 -6.636 1.00 0.00 H new ATOM 0 HA ARG A 21 14.785 3.064 -5.200 1.00 0.00 H new ATOM 0 HB2 ARG A 21 16.828 4.518 -5.670 1.00 0.00 H new ATOM 0 HB3 ARG A 21 17.049 3.350 -4.382 1.00 0.00 H new ATOM 0 HG2 ARG A 21 18.816 2.470 -5.522 1.00 0.00 H new ATOM 0 HG3 ARG A 21 17.717 1.965 -6.791 1.00 0.00 H new ATOM 0 HD2 ARG A 21 17.894 4.275 -7.815 1.00 0.00 H new ATOM 0 HD3 ARG A 21 19.065 4.704 -6.583 1.00 0.00 H new ATOM 0 HE ARG A 21 20.141 2.386 -7.661 1.00 0.00 H new ATOM 0 HH11 ARG A 21 18.902 5.418 -8.918 1.00 0.00 H new ATOM 0 HH12 ARG A 21 19.981 5.429 -10.317 1.00 0.00 H new ATOM 0 HH21 ARG A 21 21.524 2.410 -9.463 1.00 0.00 H new ATOM 0 HH22 ARG A 21 21.453 3.742 -10.623 1.00 0.00 H new TER 283 ARG A 21