USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, 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 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+ 144:sc= 0.0141 (180deg=0) USER MOD Single : A 9 MET CE :methyl -124:sc= -2.86! (180deg=-4.27!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.577 -0.793 6.979 1.00 0.00 N ATOM 2 CA ALA A 1 7.049 -0.581 7.062 1.00 0.00 C ATOM 3 C ALA A 1 7.417 0.709 6.338 1.00 0.00 C ATOM 4 O ALA A 1 6.905 0.992 5.254 1.00 0.00 O ATOM 5 CB ALA A 1 7.770 -1.766 6.418 1.00 0.00 C ATOM 0 H1 ALA A 1 5.377 -1.809 6.885 1.00 0.00 H new ATOM 0 H2 ALA A 1 5.125 -0.430 7.842 1.00 0.00 H new ATOM 0 H3 ALA A 1 5.200 -0.288 6.152 1.00 0.00 H new ATOM 0 HA ALA A 1 7.351 -0.503 8.106 1.00 0.00 H new ATOM 0 HB1 ALA A 1 8.847 -1.612 6.478 1.00 0.00 H new ATOM 0 HB2 ALA A 1 7.504 -2.683 6.944 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.473 -1.848 5.373 1.00 0.00 H new ATOM 13 N GLY A 2 8.307 1.490 6.943 1.00 0.00 N ATOM 14 CA GLY A 2 8.737 2.748 6.348 1.00 0.00 C ATOM 15 C GLY A 2 9.919 3.334 7.110 1.00 0.00 C ATOM 16 O GLY A 2 10.300 2.832 8.167 1.00 0.00 O ATOM 0 H GLY A 2 8.742 1.274 7.840 1.00 0.00 H new ATOM 0 HA2 GLY A 2 9.015 2.586 5.307 1.00 0.00 H new ATOM 0 HA3 GLY A 2 7.910 3.458 6.351 1.00 0.00 H new ATOM 20 N GLY A 3 10.498 4.402 6.567 1.00 0.00 N ATOM 21 CA GLY A 3 11.636 5.050 7.208 1.00 0.00 C ATOM 22 C GLY A 3 12.674 5.477 6.175 1.00 0.00 C ATOM 23 O GLY A 3 13.390 6.458 6.370 1.00 0.00 O ATOM 0 H GLY A 3 10.200 4.833 5.692 1.00 0.00 H new ATOM 0 HA2 GLY A 3 11.295 5.921 7.768 1.00 0.00 H new ATOM 0 HA3 GLY A 3 12.091 4.367 7.926 1.00 0.00 H new HETATM 27 N DBU A 4 12.748 4.737 5.074 1.00 0.00 N HETATM 28 CA DBU A 4 13.674 5.056 4.058 1.00 0.00 C HETATM 29 CB DBU A 4 13.390 5.563 2.785 1.00 0.00 C HETATM 30 CG DBU A 4 12.005 5.863 2.264 1.00 0.00 C HETATM 31 C DBU A 4 15.096 4.787 4.497 1.00 0.00 C HETATM 32 O DBU A 4 15.764 3.861 4.036 1.00 0.00 O HETATM 0 HG3 DBU A 4 11.409 4.950 2.268 1.00 0.00 H new HETATM 0 HG2 DBU A 4 11.530 6.609 2.901 1.00 0.00 H new HETATM 0 HG1 DBU A 4 12.074 6.247 1.246 1.00 0.00 H new HETATM 0 HB DBU A 4 14.232 5.756 2.120 1.00 0.00 H new ATOM 38 N ILE A 5 15.561 5.631 5.412 1.00 0.00 N ATOM 39 CA ILE A 5 16.917 5.509 5.940 1.00 0.00 C ATOM 40 C ILE A 5 17.245 4.059 6.273 1.00 0.00 C ATOM 41 O ILE A 5 18.332 3.574 5.959 1.00 0.00 O ATOM 42 CB ILE A 5 17.074 6.371 7.196 1.00 0.00 C ATOM 43 CG1 ILE A 5 17.344 7.819 6.787 1.00 0.00 C ATOM 44 CG2 ILE A 5 18.245 5.855 8.034 1.00 0.00 C ATOM 45 CD1 ILE A 5 16.605 8.763 7.737 1.00 0.00 C ATOM 0 H ILE A 5 15.022 6.404 5.803 1.00 0.00 H new ATOM 0 HA ILE A 5 17.609 5.855 5.172 1.00 0.00 H new ATOM 0 HB ILE A 5 16.158 6.320 7.785 1.00 0.00 H new ATOM 0 HG12 ILE A 5 18.414 8.022 6.815 1.00 0.00 H new ATOM 0 HG13 ILE A 5 17.014 7.986 5.762 1.00 0.00 H new ATOM 0 HG21 ILE A 5 18.353 6.471 8.927 1.00 0.00 H new ATOM 0 HG22 ILE A 5 18.056 4.822 8.327 1.00 0.00 H new ATOM 0 HG23 ILE A 5 19.162 5.903 7.447 1.00 0.00 H new ATOM 0 HD11 ILE A 5 16.797 9.796 7.446 1.00 0.00 H new ATOM 0 HD12 ILE A 5 15.534 8.565 7.687 1.00 0.00 H new ATOM 0 HD13 ILE A 5 16.956 8.602 8.756 1.00 0.00 H new ATOM 57 N PRO A 6 16.332 3.358 6.891 1.00 0.00 N ATOM 58 CA PRO A 6 16.541 1.930 7.262 1.00 0.00 C ATOM 59 C PRO A 6 17.022 1.107 6.070 1.00 0.00 C ATOM 60 O PRO A 6 17.812 0.177 6.222 1.00 0.00 O ATOM 61 CB PRO A 6 15.160 1.466 7.733 1.00 0.00 C ATOM 62 CG PRO A 6 14.450 2.707 8.163 1.00 0.00 C ATOM 63 CD PRO A 6 15.008 3.847 7.311 1.00 0.00 C ATOM 0 HA PRO A 6 17.309 1.807 8.025 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.620 0.962 6.931 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.244 0.756 8.556 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.374 2.607 8.020 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.614 2.900 9.223 1.00 0.00 H new ATOM 0 HD2 PRO A 6 14.368 4.055 6.453 1.00 0.00 H new ATOM 0 HD3 PRO A 6 15.086 4.772 7.882 1.00 0.00 H new HETATM 71 N DAL A 7 16.546 1.468 4.882 1.00 0.00 N HETATM 72 CA DAL A 7 16.941 0.765 3.666 1.00 0.00 C HETATM 73 CB DAL A 7 18.278 1.303 3.172 1.00 0.00 C HETATM 74 C DAL A 7 15.900 0.931 2.567 1.00 0.00 C HETATM 75 O DAL A 7 16.114 0.508 1.431 1.00 0.00 O HETATM 0 HB3 DAL A 7 18.185 2.368 2.959 1.00 0.00 H new HETATM 0 HB1 DAL A 7 18.569 0.775 2.264 1.00 0.00 H new HETATM 0 HA DAL A 7 17.027 -0.295 3.905 1.00 0.00 H new ATOM 80 N LEU A 8 14.777 1.546 2.907 1.00 0.00 N ATOM 81 CA LEU A 8 13.716 1.760 1.941 1.00 0.00 C ATOM 82 C LEU A 8 14.171 2.769 0.899 1.00 0.00 C ATOM 83 O LEU A 8 13.852 2.655 -0.284 1.00 0.00 O ATOM 84 CB LEU A 8 12.464 2.273 2.651 1.00 0.00 C ATOM 85 CG LEU A 8 12.238 1.509 3.971 1.00 0.00 C ATOM 86 CD1 LEU A 8 10.739 1.422 4.255 1.00 0.00 C ATOM 87 CD2 LEU A 8 12.823 0.087 3.901 1.00 0.00 C ATOM 0 H LEU A 8 14.580 1.904 3.842 1.00 0.00 H new ATOM 0 HA LEU A 8 13.482 0.816 1.448 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.566 3.339 2.854 1.00 0.00 H new ATOM 0 HB3 LEU A 8 11.596 2.153 2.002 1.00 0.00 H new ATOM 0 HG LEU A 8 12.745 2.050 4.770 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.576 0.882 5.188 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.326 2.427 4.340 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.244 0.895 3.439 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.647 -0.426 4.847 1.00 0.00 H new ATOM 0 HD22 LEU A 8 12.341 -0.465 3.094 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.895 0.143 3.712 1.00 0.00 H new ATOM 99 N MET A 9 14.922 3.762 1.360 1.00 0.00 N ATOM 100 CA MET A 9 15.428 4.801 0.479 1.00 0.00 C ATOM 101 C MET A 9 16.293 4.181 -0.615 1.00 0.00 C ATOM 102 O MET A 9 16.169 4.528 -1.790 1.00 0.00 O ATOM 103 CB MET A 9 16.236 5.812 1.310 1.00 0.00 C ATOM 104 CG MET A 9 17.639 5.986 0.727 1.00 0.00 C ATOM 105 SD MET A 9 18.489 7.333 1.584 1.00 0.00 S ATOM 106 CE MET A 9 18.778 6.461 3.141 1.00 0.00 C ATOM 0 H MET A 9 15.192 3.867 2.338 1.00 0.00 H new ATOM 0 HA MET A 9 14.598 5.319 -0.001 1.00 0.00 H new ATOM 0 HB2 MET A 9 15.721 6.772 1.326 1.00 0.00 H new ATOM 0 HB3 MET A 9 16.305 5.470 2.343 1.00 0.00 H new ATOM 0 HG2 MET A 9 18.205 5.060 0.832 1.00 0.00 H new ATOM 0 HG3 MET A 9 17.576 6.202 -0.340 1.00 0.00 H new ATOM 0 HE1 MET A 9 18.350 7.034 3.964 1.00 0.00 H new ATOM 0 HE2 MET A 9 18.309 5.478 3.100 1.00 0.00 H new ATOM 0 HE3 MET A 9 19.850 6.345 3.299 1.00 0.00 H new HETATM 116 N DBB A 10 17.159 3.257 -0.220 1.00 0.00 N HETATM 117 CA DBB A 10 18.029 2.586 -1.177 1.00 0.00 C HETATM 118 C DBB A 10 19.488 2.648 -0.736 1.00 0.00 C HETATM 119 O DBB A 10 20.277 3.425 -1.277 1.00 0.00 O HETATM 120 CB DBB A 10 17.606 1.127 -1.318 1.00 0.00 C HETATM 121 CG DBB A 10 16.092 1.019 -1.126 1.00 0.00 C HETATM 0 HG3 DBB A 10 15.824 1.382 -0.134 1.00 0.00 H new HETATM 0 HG2 DBB A 10 15.586 1.620 -1.881 1.00 0.00 H new HETATM 0 HG1 DBB A 10 15.786 -0.022 -1.226 1.00 0.00 H new HETATM 0 HB2 DBB A 10 18.123 0.514 -0.580 1.00 0.00 H new HETATM 0 HA DBB A 10 17.937 3.097 -2.135 1.00 0.00 H new HETATM 0 H DBB A 10 17.556 3.689 0.615 1.00 0.00 H new ATOM 128 N GLY A 11 19.840 1.821 0.242 1.00 0.00 N ATOM 129 CA GLY A 11 21.208 1.778 0.747 1.00 0.00 C ATOM 130 C GLY A 11 21.278 0.993 2.052 1.00 0.00 C ATOM 131 O GLY A 11 21.694 1.520 3.084 1.00 0.00 O ATOM 0 H GLY A 11 19.199 1.173 0.700 1.00 0.00 H new ATOM 0 HA2 GLY A 11 21.860 1.318 0.005 1.00 0.00 H new ATOM 0 HA3 GLY A 11 21.574 2.792 0.907 1.00 0.00 H new ATOM 135 N CYS A 12 20.867 -0.270 1.997 1.00 0.00 N ATOM 136 CA CYS A 12 20.884 -1.124 3.179 1.00 0.00 C ATOM 137 C CYS A 12 20.912 -2.593 2.768 1.00 0.00 C ATOM 138 O CYS A 12 21.828 -3.034 2.076 1.00 0.00 O ATOM 139 CB CYS A 12 19.646 -0.848 4.035 1.00 0.00 C ATOM 140 SG CYS A 12 19.558 0.922 4.389 1.00 0.00 S ATOM 0 H CYS A 12 20.520 -0.723 1.151 1.00 0.00 H new ATOM 0 HA CYS A 12 21.780 -0.904 3.760 1.00 0.00 H new ATOM 0 HB2 CYS A 12 18.747 -1.172 3.512 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.697 -1.416 4.964 1.00 0.00 H new ATOM 145 N GLY A 13 19.901 -3.344 3.190 1.00 0.00 N ATOM 146 CA GLY A 13 19.818 -4.757 2.848 1.00 0.00 C ATOM 147 C GLY A 13 18.376 -5.184 2.711 1.00 0.00 C ATOM 148 O GLY A 13 17.933 -6.156 3.324 1.00 0.00 O ATOM 0 H GLY A 13 19.133 -3.000 3.766 1.00 0.00 H new ATOM 0 HA2 GLY A 13 20.349 -4.943 1.914 1.00 0.00 H new ATOM 0 HA3 GLY A 13 20.308 -5.353 3.618 1.00 0.00 H new ATOM 152 N TRP A 14 17.653 -4.448 1.888 1.00 0.00 N ATOM 153 CA TRP A 14 16.260 -4.740 1.648 1.00 0.00 C ATOM 154 C TRP A 14 16.118 -6.055 0.909 1.00 0.00 C ATOM 155 O TRP A 14 17.069 -6.548 0.301 1.00 0.00 O ATOM 156 CB TRP A 14 15.626 -3.602 0.842 1.00 0.00 C ATOM 157 CG TRP A 14 14.432 -3.103 1.579 1.00 0.00 C ATOM 158 CD1 TRP A 14 14.326 -3.066 2.923 1.00 0.00 C ATOM 159 CD2 TRP A 14 13.183 -2.571 1.051 1.00 0.00 C ATOM 160 NE1 TRP A 14 13.082 -2.565 3.260 1.00 0.00 N ATOM 161 CE2 TRP A 14 12.340 -2.241 2.138 1.00 0.00 C ATOM 162 CE3 TRP A 14 12.702 -2.348 -0.250 1.00 0.00 C ATOM 163 CZ2 TRP A 14 11.065 -1.711 1.940 1.00 0.00 C ATOM 164 CZ3 TRP A 14 11.420 -1.812 -0.454 1.00 0.00 C ATOM 165 CH2 TRP A 14 10.603 -1.497 0.638 1.00 0.00 C ATOM 0 H TRP A 14 18.012 -3.643 1.375 1.00 0.00 H new ATOM 0 HA TRP A 14 15.744 -4.827 2.604 1.00 0.00 H new ATOM 0 HB2 TRP A 14 16.345 -2.796 0.697 1.00 0.00 H new ATOM 0 HB3 TRP A 14 15.339 -3.955 -0.148 1.00 0.00 H new ATOM 0 HD1 TRP A 14 15.088 -3.377 3.622 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.752 -2.449 4.218 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.323 -2.591 -1.100 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.439 -1.468 2.786 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 11.063 -1.642 -1.459 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.616 -1.089 0.475 1.00 0.00 H new ATOM 176 N LEU A 15 14.922 -6.615 0.968 1.00 0.00 N ATOM 177 CA LEU A 15 14.644 -7.877 0.307 1.00 0.00 C ATOM 178 C LEU A 15 15.263 -7.908 -1.089 1.00 0.00 C ATOM 179 O LEU A 15 15.354 -8.966 -1.713 1.00 0.00 O ATOM 180 CB LEU A 15 13.132 -8.062 0.214 1.00 0.00 C ATOM 181 CG LEU A 15 12.607 -7.369 -1.042 1.00 0.00 C ATOM 182 CD1 LEU A 15 11.099 -7.602 -1.157 1.00 0.00 C ATOM 183 CD2 LEU A 15 12.883 -5.865 -0.940 1.00 0.00 C ATOM 0 H LEU A 15 14.128 -6.215 1.467 1.00 0.00 H new ATOM 0 HA LEU A 15 15.083 -8.689 0.886 1.00 0.00 H new ATOM 0 HB2 LEU A 15 12.887 -9.124 0.185 1.00 0.00 H new ATOM 0 HB3 LEU A 15 12.650 -7.647 1.099 1.00 0.00 H new ATOM 0 HG LEU A 15 13.106 -7.775 -1.922 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.722 -7.108 -2.053 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.900 -8.672 -1.221 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.600 -7.192 -0.279 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.510 -5.365 -1.834 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.379 -5.461 -0.062 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.956 -5.697 -0.851 1.00 0.00 H new HETATM 195 N DBU A 16 15.685 -6.745 -1.576 1.00 0.00 N HETATM 196 CA DBU A 16 16.274 -6.642 -2.850 1.00 0.00 C HETATM 197 CB DBU A 16 15.694 -6.146 -4.020 1.00 0.00 C HETATM 198 CG DBU A 16 14.279 -5.635 -4.049 1.00 0.00 C HETATM 199 C DBU A 16 17.691 -7.157 -2.820 1.00 0.00 C HETATM 200 O DBU A 16 18.234 -7.469 -1.761 1.00 0.00 O HETATM 0 HG3 DBU A 16 13.597 -6.434 -3.758 1.00 0.00 H new HETATM 0 HG2 DBU A 16 14.179 -4.801 -3.354 1.00 0.00 H new HETATM 0 HG1 DBU A 16 14.034 -5.299 -5.056 1.00 0.00 H new HETATM 0 HB DBU A 16 16.283 -6.129 -4.937 1.00 0.00 H new ATOM 206 N GLY A 17 18.302 -7.246 -3.997 1.00 0.00 N ATOM 207 CA GLY A 17 19.673 -7.730 -4.091 1.00 0.00 C ATOM 208 C GLY A 17 20.615 -6.822 -3.314 1.00 0.00 C ATOM 209 O GLY A 17 21.497 -7.290 -2.595 1.00 0.00 O ATOM 0 H GLY A 17 17.875 -6.993 -4.888 1.00 0.00 H new ATOM 0 HA2 GLY A 17 19.734 -8.746 -3.700 1.00 0.00 H new ATOM 0 HA3 GLY A 17 19.979 -7.772 -5.136 1.00 0.00 H new ATOM 213 N LEU A 18 20.415 -5.517 -3.459 1.00 0.00 N ATOM 214 CA LEU A 18 21.245 -4.546 -2.758 1.00 0.00 C ATOM 215 C LEU A 18 20.415 -3.322 -2.370 1.00 0.00 C ATOM 216 O LEU A 18 20.889 -2.440 -1.656 1.00 0.00 O ATOM 217 CB LEU A 18 22.414 -4.121 -3.653 1.00 0.00 C ATOM 218 CG LEU A 18 23.396 -3.265 -2.852 1.00 0.00 C ATOM 219 CD1 LEU A 18 23.988 -4.099 -1.714 1.00 0.00 C ATOM 220 CD2 LEU A 18 24.524 -2.790 -3.771 1.00 0.00 C ATOM 0 H LEU A 18 19.691 -5.110 -4.051 1.00 0.00 H new ATOM 0 HA LEU A 18 21.636 -5.006 -1.851 1.00 0.00 H new ATOM 0 HB2 LEU A 18 22.922 -5.002 -4.046 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.042 -3.559 -4.510 1.00 0.00 H new ATOM 0 HG LEU A 18 22.873 -2.402 -2.439 1.00 0.00 H new ATOM 0 HD11 LEU A 18 24.688 -3.490 -1.142 1.00 0.00 H new ATOM 0 HD12 LEU A 18 23.187 -4.442 -1.059 1.00 0.00 H new ATOM 0 HD13 LEU A 18 24.511 -4.961 -2.129 1.00 0.00 H new ATOM 0 HD21 LEU A 18 25.225 -2.180 -3.201 1.00 0.00 H new ATOM 0 HD22 LEU A 18 25.046 -3.654 -4.182 1.00 0.00 H new ATOM 0 HD23 LEU A 18 24.105 -2.198 -4.585 1.00 0.00 H new ATOM 232 N CYS A 19 19.168 -3.285 -2.849 1.00 0.00 N ATOM 233 CA CYS A 19 18.262 -2.172 -2.557 1.00 0.00 C ATOM 234 C CYS A 19 17.251 -1.985 -3.695 1.00 0.00 C ATOM 235 O CYS A 19 17.419 -2.541 -4.781 1.00 0.00 O ATOM 236 CB CYS A 19 19.066 -0.884 -2.357 1.00 0.00 C ATOM 237 SG CYS A 19 18.113 0.532 -2.946 1.00 0.00 S ATOM 0 H CYS A 19 18.764 -4.012 -3.440 1.00 0.00 H new ATOM 0 HA CYS A 19 17.715 -2.401 -1.642 1.00 0.00 H new ATOM 0 HB2 CYS A 19 19.309 -0.757 -1.302 1.00 0.00 H new ATOM 0 HB3 CYS A 19 20.011 -0.947 -2.896 1.00 0.00 H new ATOM 242 N VAL A 20 16.202 -1.203 -3.437 1.00 0.00 N ATOM 243 CA VAL A 20 15.171 -0.953 -4.446 1.00 0.00 C ATOM 244 C VAL A 20 15.105 0.528 -4.809 1.00 0.00 C ATOM 245 O VAL A 20 15.072 1.391 -3.936 1.00 0.00 O ATOM 246 CB VAL A 20 13.805 -1.389 -3.913 1.00 0.00 C ATOM 247 CG1 VAL A 20 12.705 -0.858 -4.832 1.00 0.00 C ATOM 248 CG2 VAL A 20 13.737 -2.914 -3.870 1.00 0.00 C ATOM 0 H VAL A 20 16.044 -0.735 -2.545 1.00 0.00 H new ATOM 0 HA VAL A 20 15.429 -1.526 -5.337 1.00 0.00 H new ATOM 0 HB VAL A 20 13.665 -0.990 -2.908 1.00 0.00 H new ATOM 0 HG11 VAL A 20 11.732 -1.169 -4.452 1.00 0.00 H new ATOM 0 HG12 VAL A 20 12.751 0.231 -4.864 1.00 0.00 H new ATOM 0 HG13 VAL A 20 12.846 -1.257 -5.837 1.00 0.00 H new ATOM 0 HG21 VAL A 20 12.764 -3.224 -3.490 1.00 0.00 H new ATOM 0 HG22 VAL A 20 13.879 -3.313 -4.874 1.00 0.00 H new ATOM 0 HG23 VAL A 20 14.520 -3.295 -3.215 1.00 0.00 H new ATOM 258 N ARG A 21 15.080 0.817 -6.105 1.00 0.00 N ATOM 259 CA ARG A 21 15.009 2.202 -6.561 1.00 0.00 C ATOM 260 C ARG A 21 13.877 2.377 -7.568 1.00 0.00 C ATOM 261 O ARG A 21 14.071 2.020 -8.718 1.00 0.00 O ATOM 262 CB ARG A 21 16.335 2.611 -7.202 1.00 0.00 C ATOM 263 CG ARG A 21 17.417 2.695 -6.126 1.00 0.00 C ATOM 264 CD ARG A 21 18.749 3.077 -6.771 1.00 0.00 C ATOM 265 NE ARG A 21 19.801 3.134 -5.763 1.00 0.00 N ATOM 266 CZ ARG A 21 19.884 4.154 -4.914 1.00 0.00 C ATOM 267 NH1 ARG A 21 19.016 5.126 -4.976 1.00 0.00 N1+ ATOM 268 NH2 ARG A 21 20.831 4.179 -4.016 1.00 0.00 N ATOM 269 OXT ARG A 21 12.830 2.866 -7.173 1.00 0.00 O ATOM 0 H ARG A 21 15.107 0.122 -6.851 1.00 0.00 H new ATOM 0 HA ARG A 21 14.813 2.839 -5.698 1.00 0.00 H new ATOM 0 HB2 ARG A 21 16.621 1.887 -7.965 1.00 0.00 H new ATOM 0 HB3 ARG A 21 16.228 3.574 -7.701 1.00 0.00 H new ATOM 0 HG2 ARG A 21 17.140 3.434 -5.374 1.00 0.00 H new ATOM 0 HG3 ARG A 21 17.510 1.738 -5.614 1.00 0.00 H new ATOM 0 HD2 ARG A 21 19.011 2.349 -7.539 1.00 0.00 H new ATOM 0 HD3 ARG A 21 18.657 4.044 -7.266 1.00 0.00 H new ATOM 0 HE ARG A 21 20.485 2.379 -5.708 1.00 0.00 H new ATOM 0 HH11 ARG A 21 18.274 5.103 -5.676 1.00 0.00 H new ATOM 0 HH12 ARG A 21 19.079 5.909 -4.325 1.00 0.00 H new ATOM 0 HH21 ARG A 21 21.507 3.416 -3.966 1.00 0.00 H new ATOM 0 HH22 ARG A 21 20.895 4.961 -3.364 1.00 0.00 H new TER 283 ARG A 21