USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, 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 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+ -173:sc= 0 (180deg=-0.0576) USER MOD Single : A 9 MET CE :methyl -137:sc= -2.29! (180deg=-4.33!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 21.719 1.344 -2.440 1.00 0.00 N ATOM 2 CA ALA A 1 23.148 1.647 -2.154 1.00 0.00 C ATOM 3 C ALA A 1 23.407 3.134 -2.376 1.00 0.00 C ATOM 4 O ALA A 1 24.059 3.789 -1.562 1.00 0.00 O ATOM 5 CB ALA A 1 24.039 0.821 -3.084 1.00 0.00 C ATOM 0 H1 ALA A 1 21.513 0.359 -2.176 1.00 0.00 H new ATOM 0 H2 ALA A 1 21.112 1.984 -1.890 1.00 0.00 H new ATOM 0 H3 ALA A 1 21.532 1.477 -3.454 1.00 0.00 H new ATOM 0 HA ALA A 1 23.376 1.394 -1.119 1.00 0.00 H new ATOM 0 HB1 ALA A 1 25.086 1.042 -2.876 1.00 0.00 H new ATOM 0 HB2 ALA A 1 23.852 -0.240 -2.919 1.00 0.00 H new ATOM 0 HB3 ALA A 1 23.815 1.072 -4.121 1.00 0.00 H new ATOM 13 N GLY A 2 22.893 3.660 -3.483 1.00 0.00 N ATOM 14 CA GLY A 2 23.075 5.070 -3.804 1.00 0.00 C ATOM 15 C GLY A 2 22.416 5.956 -2.756 1.00 0.00 C ATOM 16 O GLY A 2 22.934 7.017 -2.411 1.00 0.00 O ATOM 0 H GLY A 2 22.351 3.135 -4.169 1.00 0.00 H new ATOM 0 HA2 GLY A 2 24.139 5.299 -3.863 1.00 0.00 H new ATOM 0 HA3 GLY A 2 22.649 5.282 -4.785 1.00 0.00 H new ATOM 20 N GLY A 3 21.269 5.514 -2.253 1.00 0.00 N ATOM 21 CA GLY A 3 20.548 6.278 -1.246 1.00 0.00 C ATOM 22 C GLY A 3 19.219 6.776 -1.796 1.00 0.00 C ATOM 23 O GLY A 3 19.114 7.911 -2.263 1.00 0.00 O ATOM 0 H GLY A 3 20.823 4.638 -2.524 1.00 0.00 H new ATOM 0 HA2 GLY A 3 20.374 5.657 -0.367 1.00 0.00 H new ATOM 0 HA3 GLY A 3 21.153 7.125 -0.923 1.00 0.00 H new HETATM 27 N DBU A 4 18.208 5.920 -1.739 1.00 0.00 N HETATM 28 CA DBU A 4 16.937 6.273 -2.222 1.00 0.00 C HETATM 29 CB DBU A 4 16.357 6.085 -3.469 1.00 0.00 C HETATM 30 CG DBU A 4 17.059 5.413 -4.618 1.00 0.00 C HETATM 31 C DBU A 4 16.108 6.966 -1.182 1.00 0.00 C HETATM 32 O DBU A 4 16.536 7.951 -0.589 1.00 0.00 O HETATM 0 HG3 DBU A 4 17.962 5.970 -4.868 1.00 0.00 H new HETATM 0 HG2 DBU A 4 17.327 4.395 -4.335 1.00 0.00 H new HETATM 0 HG1 DBU A 4 16.397 5.387 -5.484 1.00 0.00 H new HETATM 0 HB DBU A 4 15.339 6.443 -3.624 1.00 0.00 H new ATOM 38 N ILE A 5 14.914 6.441 -0.949 1.00 0.00 N ATOM 39 CA ILE A 5 14.021 7.016 0.048 1.00 0.00 C ATOM 40 C ILE A 5 12.931 6.027 0.457 1.00 0.00 C ATOM 41 O ILE A 5 12.645 5.872 1.643 1.00 0.00 O ATOM 42 CB ILE A 5 13.340 8.290 -0.471 1.00 0.00 C ATOM 43 CG1 ILE A 5 14.373 9.310 -0.965 1.00 0.00 C ATOM 44 CG2 ILE A 5 12.542 8.915 0.673 1.00 0.00 C ATOM 45 CD1 ILE A 5 15.164 9.860 0.225 1.00 0.00 C ATOM 0 H ILE A 5 14.542 5.623 -1.433 1.00 0.00 H new ATOM 0 HA ILE A 5 14.643 7.258 0.910 1.00 0.00 H new ATOM 0 HB ILE A 5 12.691 8.024 -1.305 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.050 8.840 -1.678 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.873 10.124 -1.489 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.051 9.822 0.321 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.790 8.207 1.021 1.00 0.00 H new ATOM 0 HG23 ILE A 5 13.215 9.162 1.494 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.897 10.585 -0.129 1.00 0.00 H new ATOM 0 HD12 ILE A 5 14.481 10.346 0.922 1.00 0.00 H new ATOM 0 HD13 ILE A 5 15.677 9.042 0.730 1.00 0.00 H new ATOM 57 N PRO A 6 12.302 5.375 -0.491 1.00 0.00 N ATOM 58 CA PRO A 6 11.207 4.414 -0.210 1.00 0.00 C ATOM 59 C PRO A 6 11.712 3.164 0.470 1.00 0.00 C ATOM 60 O PRO A 6 10.929 2.387 0.998 1.00 0.00 O ATOM 61 CB PRO A 6 10.605 4.091 -1.585 1.00 0.00 C ATOM 62 CG PRO A 6 11.217 5.065 -2.535 1.00 0.00 C ATOM 63 CD PRO A 6 12.560 5.452 -1.932 1.00 0.00 C ATOM 0 HA PRO A 6 10.472 4.836 0.476 1.00 0.00 H new ATOM 0 HB2 PRO A 6 10.828 3.065 -1.879 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.520 4.189 -1.570 1.00 0.00 H new ATOM 0 HG2 PRO A 6 11.346 4.619 -3.521 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.579 5.940 -2.661 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.353 4.769 -2.238 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.866 6.453 -2.235 1.00 0.00 H new HETATM 71 N DAL A 7 13.025 2.968 0.433 1.00 0.00 N HETATM 72 CA DAL A 7 13.626 1.793 1.042 1.00 0.00 C HETATM 73 CB DAL A 7 13.699 1.963 2.560 1.00 0.00 C HETATM 74 C DAL A 7 15.033 1.556 0.501 1.00 0.00 C HETATM 75 O DAL A 7 15.800 0.775 1.058 1.00 0.00 O HETATM 0 HB1 DAL A 7 14.151 1.076 3.004 1.00 0.00 H new HETATM 0 HA DAL A 7 13.001 0.935 0.796 1.00 0.00 H new ATOM 80 N LEU A 8 15.385 2.236 -0.575 1.00 0.00 N ATOM 81 CA LEU A 8 16.715 2.073 -1.128 1.00 0.00 C ATOM 82 C LEU A 8 17.731 2.570 -0.105 1.00 0.00 C ATOM 83 O LEU A 8 18.841 2.048 -0.001 1.00 0.00 O ATOM 84 CB LEU A 8 16.831 2.837 -2.453 1.00 0.00 C ATOM 85 CG LEU A 8 15.622 2.504 -3.346 1.00 0.00 C ATOM 86 CD1 LEU A 8 15.986 2.722 -4.814 1.00 0.00 C ATOM 87 CD2 LEU A 8 15.197 1.044 -3.152 1.00 0.00 C ATOM 0 H LEU A 8 14.783 2.892 -1.073 1.00 0.00 H new ATOM 0 HA LEU A 8 16.912 1.022 -1.340 1.00 0.00 H new ATOM 0 HB2 LEU A 8 16.872 3.910 -2.264 1.00 0.00 H new ATOM 0 HB3 LEU A 8 17.757 2.567 -2.961 1.00 0.00 H new ATOM 0 HG LEU A 8 14.798 3.160 -3.065 1.00 0.00 H new ATOM 0 HD11 LEU A 8 15.127 2.485 -5.441 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.271 3.763 -4.968 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.821 2.074 -5.082 1.00 0.00 H new ATOM 0 HD21 LEU A 8 14.341 0.826 -3.791 1.00 0.00 H new ATOM 0 HD22 LEU A 8 16.024 0.386 -3.417 1.00 0.00 H new ATOM 0 HD23 LEU A 8 14.923 0.880 -2.110 1.00 0.00 H new ATOM 99 N MET A 9 17.317 3.574 0.663 1.00 0.00 N ATOM 100 CA MET A 9 18.163 4.141 1.705 1.00 0.00 C ATOM 101 C MET A 9 18.448 3.096 2.787 1.00 0.00 C ATOM 102 O MET A 9 19.573 2.983 3.273 1.00 0.00 O ATOM 103 CB MET A 9 17.454 5.342 2.336 1.00 0.00 C ATOM 104 CG MET A 9 17.026 6.312 1.243 1.00 0.00 C ATOM 105 SD MET A 9 16.875 7.978 1.934 1.00 0.00 S ATOM 106 CE MET A 9 15.502 7.634 3.059 1.00 0.00 C ATOM 0 H MET A 9 16.399 4.011 0.582 1.00 0.00 H new ATOM 0 HA MET A 9 19.107 4.457 1.261 1.00 0.00 H new ATOM 0 HB2 MET A 9 16.584 5.008 2.902 1.00 0.00 H new ATOM 0 HB3 MET A 9 18.119 5.842 3.040 1.00 0.00 H new ATOM 0 HG2 MET A 9 17.756 6.308 0.433 1.00 0.00 H new ATOM 0 HG3 MET A 9 16.074 5.997 0.816 1.00 0.00 H new ATOM 0 HE1 MET A 9 14.779 8.448 3.010 1.00 0.00 H new ATOM 0 HE2 MET A 9 15.018 6.701 2.768 1.00 0.00 H new ATOM 0 HE3 MET A 9 15.880 7.545 4.078 1.00 0.00 H new HETATM 116 N DBB A 10 17.418 2.332 3.159 1.00 0.00 N HETATM 117 CA DBB A 10 17.568 1.298 4.184 1.00 0.00 C HETATM 118 C DBB A 10 16.739 1.620 5.413 1.00 0.00 C HETATM 119 O DBB A 10 17.092 1.245 6.531 1.00 0.00 O HETATM 120 CB DBB A 10 17.132 -0.059 3.627 1.00 0.00 C HETATM 121 CG DBB A 10 15.598 -0.182 3.667 1.00 0.00 C HETATM 0 HG3 DBB A 10 15.252 -0.092 4.697 1.00 0.00 H new HETATM 0 HG2 DBB A 10 15.154 0.610 3.064 1.00 0.00 H new HETATM 0 HG1 DBB A 10 15.300 -1.152 3.268 1.00 0.00 H new HETATM 0 HB3 DBB A 10 17.486 -0.171 2.602 1.00 0.00 H new HETATM 0 HA DBB A 10 18.619 1.262 4.470 1.00 0.00 H new ATOM 128 N GLY A 11 15.634 2.306 5.197 1.00 0.00 N ATOM 129 CA GLY A 11 14.757 2.664 6.288 1.00 0.00 C ATOM 130 C GLY A 11 13.380 3.075 5.772 1.00 0.00 C ATOM 131 O GLY A 11 13.061 4.263 5.707 1.00 0.00 O ATOM 0 H GLY A 11 15.325 2.625 4.279 1.00 0.00 H new ATOM 0 HA2 GLY A 11 14.656 1.820 6.970 1.00 0.00 H new ATOM 0 HA3 GLY A 11 15.195 3.484 6.857 1.00 0.00 H new ATOM 135 N CYS A 12 12.571 2.085 5.402 1.00 0.00 N ATOM 136 CA CYS A 12 11.229 2.358 4.889 1.00 0.00 C ATOM 137 C CYS A 12 10.345 1.119 4.952 1.00 0.00 C ATOM 138 O CYS A 12 10.566 0.212 5.750 1.00 0.00 O ATOM 139 CB CYS A 12 11.297 2.789 3.433 1.00 0.00 C ATOM 140 SG CYS A 12 12.909 3.510 3.059 1.00 0.00 S ATOM 0 H CYS A 12 12.817 1.096 5.447 1.00 0.00 H new ATOM 0 HA CYS A 12 10.808 3.147 5.512 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.117 1.931 2.785 1.00 0.00 H new ATOM 0 HB3 CYS A 12 10.511 3.515 3.226 1.00 0.00 H new ATOM 145 N GLY A 13 9.345 1.102 4.069 1.00 0.00 N ATOM 146 CA GLY A 13 8.411 -0.012 3.974 1.00 0.00 C ATOM 147 C GLY A 13 8.237 -0.437 2.522 1.00 0.00 C ATOM 148 O GLY A 13 7.249 -1.073 2.163 1.00 0.00 O ATOM 0 H GLY A 13 9.164 1.856 3.406 1.00 0.00 H new ATOM 0 HA2 GLY A 13 8.776 -0.852 4.564 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.447 0.277 4.393 1.00 0.00 H new ATOM 152 N TRP A 14 9.205 -0.065 1.695 1.00 0.00 N ATOM 153 CA TRP A 14 9.166 -0.395 0.279 1.00 0.00 C ATOM 154 C TRP A 14 8.778 -1.861 0.063 1.00 0.00 C ATOM 155 O TRP A 14 7.643 -2.256 0.325 1.00 0.00 O ATOM 156 CB TRP A 14 10.534 -0.102 -0.354 1.00 0.00 C ATOM 157 CG TRP A 14 11.612 -0.870 0.356 1.00 0.00 C ATOM 158 CD1 TRP A 14 11.493 -1.424 1.584 1.00 0.00 C ATOM 159 CD2 TRP A 14 12.959 -1.193 -0.108 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.679 -2.057 1.906 1.00 0.00 N ATOM 161 CE2 TRP A 14 13.612 -1.942 0.897 1.00 0.00 C ATOM 162 CE3 TRP A 14 13.668 -0.908 -1.288 1.00 0.00 C ATOM 163 CZ2 TRP A 14 14.924 -2.395 0.738 1.00 0.00 C ATOM 164 CZ3 TRP A 14 14.988 -1.362 -1.451 1.00 0.00 C ATOM 165 CH2 TRP A 14 15.614 -2.104 -0.440 1.00 0.00 C ATOM 0 H TRP A 14 10.027 0.466 1.982 1.00 0.00 H new ATOM 0 HA TRP A 14 8.406 0.222 -0.202 1.00 0.00 H new ATOM 0 HB2 TRP A 14 10.520 -0.374 -1.410 1.00 0.00 H new ATOM 0 HB3 TRP A 14 10.745 0.966 -0.303 1.00 0.00 H new ATOM 0 HD1 TRP A 14 10.615 -1.379 2.211 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.844 -2.550 2.784 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.196 -0.337 -2.074 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 15.401 -2.966 1.521 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 15.524 -1.138 -2.362 1.00 0.00 H new ATOM 0 HH2 TRP A 14 16.628 -2.450 -0.572 1.00 0.00 H new ATOM 176 N LEU A 15 9.718 -2.654 -0.430 1.00 0.00 N ATOM 177 CA LEU A 15 9.465 -4.059 -0.693 1.00 0.00 C ATOM 178 C LEU A 15 10.000 -4.917 0.450 1.00 0.00 C ATOM 179 O LEU A 15 9.499 -6.014 0.704 1.00 0.00 O ATOM 180 CB LEU A 15 10.149 -4.456 -2.004 1.00 0.00 C ATOM 181 CG LEU A 15 11.395 -3.585 -2.222 1.00 0.00 C ATOM 182 CD1 LEU A 15 12.301 -4.260 -3.249 1.00 0.00 C ATOM 183 CD2 LEU A 15 10.996 -2.187 -2.733 1.00 0.00 C ATOM 0 H LEU A 15 10.664 -2.346 -0.656 1.00 0.00 H new ATOM 0 HA LEU A 15 8.390 -4.221 -0.775 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.430 -5.509 -1.975 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.458 -4.334 -2.838 1.00 0.00 H new ATOM 0 HG LEU A 15 11.920 -3.473 -1.273 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.188 -3.648 -3.410 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.599 -5.242 -2.881 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.763 -4.373 -4.190 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.892 -1.584 -2.881 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.463 -2.284 -3.679 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.350 -1.703 -2.001 1.00 0.00 H new HETATM 195 N DBU A 16 11.019 -4.409 1.138 1.00 0.00 N HETATM 196 CA DBU A 16 11.602 -5.102 2.220 1.00 0.00 C HETATM 197 CB DBU A 16 12.790 -5.839 2.255 1.00 0.00 C HETATM 198 CG DBU A 16 13.711 -6.035 1.076 1.00 0.00 C HETATM 199 C DBU A 16 10.744 -4.961 3.454 1.00 0.00 C HETATM 200 O DBU A 16 10.155 -5.919 3.952 1.00 0.00 O HETATM 0 HG3 DBU A 16 13.171 -6.533 0.271 1.00 0.00 H new HETATM 0 HG2 DBU A 16 14.068 -5.066 0.728 1.00 0.00 H new HETATM 0 HG1 DBU A 16 14.561 -6.648 1.376 1.00 0.00 H new HETATM 0 HB DBU A 16 13.070 -6.304 3.200 1.00 0.00 H new ATOM 206 N GLY A 17 10.676 -3.732 3.954 1.00 0.00 N ATOM 207 CA GLY A 17 9.884 -3.442 5.141 1.00 0.00 C ATOM 208 C GLY A 17 10.774 -3.261 6.367 1.00 0.00 C ATOM 209 O GLY A 17 10.376 -2.626 7.344 1.00 0.00 O ATOM 0 H GLY A 17 11.158 -2.925 3.557 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.297 -2.538 4.978 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.178 -4.253 5.317 1.00 0.00 H new ATOM 213 N LEU A 18 11.981 -3.814 6.307 1.00 0.00 N ATOM 214 CA LEU A 18 12.919 -3.700 7.421 1.00 0.00 C ATOM 215 C LEU A 18 14.356 -3.692 6.911 1.00 0.00 C ATOM 216 O LEU A 18 15.254 -4.245 7.547 1.00 0.00 O ATOM 217 CB LEU A 18 12.729 -4.866 8.392 1.00 0.00 C ATOM 218 CG LEU A 18 11.494 -4.618 9.256 1.00 0.00 C ATOM 219 CD1 LEU A 18 10.273 -5.267 8.601 1.00 0.00 C ATOM 220 CD2 LEU A 18 11.715 -5.227 10.643 1.00 0.00 C ATOM 0 H LEU A 18 12.332 -4.341 5.507 1.00 0.00 H new ATOM 0 HA LEU A 18 12.721 -2.762 7.940 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.617 -5.798 7.839 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.611 -4.974 9.023 1.00 0.00 H new ATOM 0 HG LEU A 18 11.325 -3.545 9.352 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.392 -5.090 9.218 1.00 0.00 H new ATOM 0 HD12 LEU A 18 10.117 -4.834 7.613 1.00 0.00 H new ATOM 0 HD13 LEU A 18 10.439 -6.340 8.505 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.835 -5.051 11.262 1.00 0.00 H new ATOM 0 HD22 LEU A 18 11.883 -6.300 10.547 1.00 0.00 H new ATOM 0 HD23 LEU A 18 12.585 -4.764 11.109 1.00 0.00 H new ATOM 232 N CYS A 19 14.567 -3.064 5.760 1.00 0.00 N ATOM 233 CA CYS A 19 15.897 -2.994 5.171 1.00 0.00 C ATOM 234 C CYS A 19 16.692 -4.255 5.479 1.00 0.00 C ATOM 235 O CYS A 19 17.289 -4.385 6.548 1.00 0.00 O ATOM 236 CB CYS A 19 16.648 -1.769 5.701 1.00 0.00 C ATOM 237 SG CYS A 19 17.990 -1.351 4.560 1.00 0.00 S ATOM 0 H CYS A 19 13.838 -2.599 5.219 1.00 0.00 H new ATOM 0 HA CYS A 19 15.784 -2.907 4.090 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.965 -0.925 5.803 1.00 0.00 H new ATOM 0 HB3 CYS A 19 17.050 -1.975 6.693 1.00 0.00 H new ATOM 242 N VAL A 20 16.694 -5.180 4.526 1.00 0.00 N ATOM 243 CA VAL A 20 17.419 -6.431 4.691 1.00 0.00 C ATOM 244 C VAL A 20 18.628 -6.472 3.760 1.00 0.00 C ATOM 245 O VAL A 20 19.506 -7.323 3.902 1.00 0.00 O ATOM 246 CB VAL A 20 16.494 -7.615 4.393 1.00 0.00 C ATOM 247 CG1 VAL A 20 16.905 -8.807 5.258 1.00 0.00 C ATOM 248 CG2 VAL A 20 15.047 -7.226 4.712 1.00 0.00 C ATOM 0 H VAL A 20 16.204 -5.087 3.636 1.00 0.00 H new ATOM 0 HA VAL A 20 17.767 -6.498 5.722 1.00 0.00 H new ATOM 0 HB VAL A 20 16.572 -7.884 3.340 1.00 0.00 H new ATOM 0 HG11 VAL A 20 16.249 -9.652 5.049 1.00 0.00 H new ATOM 0 HG12 VAL A 20 17.935 -9.083 5.032 1.00 0.00 H new ATOM 0 HG13 VAL A 20 16.825 -8.537 6.311 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.389 -8.068 4.500 1.00 0.00 H new ATOM 0 HG22 VAL A 20 14.966 -6.958 5.766 1.00 0.00 H new ATOM 0 HG23 VAL A 20 14.755 -6.374 4.098 1.00 0.00 H new ATOM 258 N ARG A 21 18.665 -5.543 2.806 1.00 0.00 N ATOM 259 CA ARG A 21 19.771 -5.482 1.856 1.00 0.00 C ATOM 260 C ARG A 21 21.068 -5.934 2.519 1.00 0.00 C ATOM 261 O ARG A 21 21.924 -6.445 1.817 1.00 0.00 O ATOM 262 CB ARG A 21 19.940 -4.052 1.329 1.00 0.00 C ATOM 263 CG ARG A 21 20.441 -3.148 2.457 1.00 0.00 C ATOM 264 CD ARG A 21 20.556 -1.712 1.945 1.00 0.00 C ATOM 265 NE ARG A 21 21.569 -1.628 0.900 1.00 0.00 N ATOM 266 CZ ARG A 21 22.858 -1.510 1.199 1.00 0.00 C ATOM 267 NH1 ARG A 21 23.236 -1.471 2.447 1.00 0.00 N1+ ATOM 268 NH2 ARG A 21 23.746 -1.430 0.246 1.00 0.00 N ATOM 269 OXT ARG A 21 21.185 -5.764 3.722 1.00 0.00 O ATOM 0 H ARG A 21 17.949 -4.829 2.672 1.00 0.00 H new ATOM 0 HA ARG A 21 19.544 -6.148 1.024 1.00 0.00 H new ATOM 0 HB2 ARG A 21 20.646 -4.040 0.499 1.00 0.00 H new ATOM 0 HB3 ARG A 21 18.990 -3.680 0.945 1.00 0.00 H new ATOM 0 HG2 ARG A 21 19.755 -3.190 3.303 1.00 0.00 H new ATOM 0 HG3 ARG A 21 21.410 -3.497 2.814 1.00 0.00 H new ATOM 0 HD2 ARG A 21 19.594 -1.379 1.556 1.00 0.00 H new ATOM 0 HD3 ARG A 21 20.815 -1.045 2.767 1.00 0.00 H new ATOM 0 HE ARG A 21 21.283 -1.660 -0.079 1.00 0.00 H new ATOM 0 HH11 ARG A 21 22.542 -1.531 3.192 1.00 0.00 H new ATOM 0 HH12 ARG A 21 24.225 -1.380 2.678 1.00 0.00 H new ATOM 0 HH21 ARG A 21 23.451 -1.458 -0.730 1.00 0.00 H new ATOM 0 HH22 ARG A 21 24.735 -1.339 0.477 1.00 0.00 H new TER 283 ARG A 21