USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 142 hydrogens (0 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 1 GLY H1 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -1.28 (180deg=-1.28) USER MOD Single : A 17 THR OG1 : rot 72:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.566 1.164 0.209 1.00 0.00 N ATOM 2 CA GLY A 1 9.920 1.163 1.611 1.00 0.00 C ATOM 3 C GLY A 1 9.380 -0.064 2.326 1.00 0.00 C ATOM 4 O GLY A 1 9.983 -0.539 3.286 1.00 0.00 O ATOM 0 H2 GLY A 1 9.952 2.016 -0.246 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.005 1.195 1.712 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.529 2.063 2.086 1.00 0.00 H new ATOM 8 N PHE A 2 8.245 -0.585 1.846 1.00 0.00 N ATOM 9 CA PHE A 2 7.627 -1.767 2.439 1.00 0.00 C ATOM 10 C PHE A 2 6.427 -2.210 1.600 1.00 0.00 C ATOM 11 O PHE A 2 5.803 -1.392 0.927 1.00 0.00 O ATOM 12 CB PHE A 2 7.171 -1.472 3.874 1.00 0.00 C ATOM 13 CG PHE A 2 6.899 -2.706 4.690 1.00 0.00 C ATOM 14 CD1 PHE A 2 7.887 -3.660 4.880 1.00 0.00 C ATOM 15 CD2 PHE A 2 5.655 -2.909 5.266 1.00 0.00 C ATOM 16 CE1 PHE A 2 7.637 -4.795 5.629 1.00 0.00 C ATOM 17 CE2 PHE A 2 5.401 -4.041 6.017 1.00 0.00 C ATOM 18 CZ PHE A 2 6.393 -4.985 6.198 1.00 0.00 C ATOM 0 H PHE A 2 7.738 -0.203 1.047 1.00 0.00 H new ATOM 0 HA PHE A 2 8.367 -2.567 2.461 1.00 0.00 H new ATOM 0 HB2 PHE A 2 7.937 -0.879 4.374 1.00 0.00 H new ATOM 0 HB3 PHE A 2 6.267 -0.863 3.840 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.862 -3.515 4.438 1.00 0.00 H new ATOM 0 HD2 PHE A 2 4.876 -2.175 5.126 1.00 0.00 H new ATOM 0 HE1 PHE A 2 8.414 -5.532 5.769 1.00 0.00 H new ATOM 0 HE2 PHE A 2 4.428 -4.187 6.462 1.00 0.00 H new ATOM 0 HZ PHE A 2 6.196 -5.871 6.784 1.00 0.00 H new ATOM 28 N CYS A 3 6.088 -3.494 1.652 1.00 0.00 N ATOM 29 CA CYS A 3 4.950 -4.010 0.905 1.00 0.00 C ATOM 30 C CYS A 3 3.846 -4.416 1.872 1.00 0.00 C ATOM 31 O CYS A 3 4.109 -5.062 2.884 1.00 0.00 O ATOM 32 CB CYS A 3 5.380 -5.194 0.032 1.00 0.00 C ATOM 33 SG CYS A 3 6.711 -4.790 -1.150 1.00 0.00 S ATOM 0 H CYS A 3 6.585 -4.194 2.203 1.00 0.00 H new ATOM 0 HA CYS A 3 4.566 -3.231 0.247 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.713 -6.007 0.677 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.514 -5.560 -0.520 1.00 0.00 H new ATOM 38 N ARG A 4 2.615 -4.016 1.579 1.00 0.00 N ATOM 39 CA ARG A 4 1.495 -4.331 2.454 1.00 0.00 C ATOM 40 C ARG A 4 0.350 -4.975 1.685 1.00 0.00 C ATOM 41 O ARG A 4 -0.146 -4.422 0.700 1.00 0.00 O ATOM 42 CB ARG A 4 0.999 -3.067 3.168 1.00 0.00 C ATOM 43 CG ARG A 4 1.160 -1.791 2.352 1.00 0.00 C ATOM 44 CD ARG A 4 -0.176 -1.288 1.829 1.00 0.00 C ATOM 45 NE ARG A 4 -0.927 -0.557 2.851 1.00 0.00 N ATOM 46 CZ ARG A 4 -2.245 -0.353 2.804 1.00 0.00 C ATOM 47 NH1 ARG A 4 -2.957 -0.824 1.787 1.00 0.00 N ATOM 48 NH2 ARG A 4 -2.851 0.321 3.776 1.00 0.00 N ATOM 0 H ARG A 4 2.369 -3.477 0.749 1.00 0.00 H new ATOM 0 HA ARG A 4 1.850 -5.046 3.196 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.054 -3.194 3.421 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.541 -2.956 4.107 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.623 -1.021 2.968 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.833 -1.977 1.515 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.007 -0.639 0.970 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.769 -2.133 1.479 1.00 0.00 H new ATOM 0 HE ARG A 4 -0.412 -0.181 3.647 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.497 -1.343 1.039 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.964 -0.667 1.753 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.309 0.684 4.560 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.858 0.476 3.738 1.00 0.00 H new ATOM 62 N CYS A 5 -0.076 -6.138 2.152 1.00 0.00 N ATOM 63 CA CYS A 5 -1.173 -6.860 1.525 1.00 0.00 C ATOM 64 C CYS A 5 -2.505 -6.383 2.089 1.00 0.00 C ATOM 65 O CYS A 5 -3.240 -7.142 2.718 1.00 0.00 O ATOM 66 CB CYS A 5 -1.013 -8.367 1.739 1.00 0.00 C ATOM 67 SG CYS A 5 0.325 -9.122 0.755 1.00 0.00 S ATOM 0 H CYS A 5 0.323 -6.604 2.967 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.155 -6.660 0.454 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.822 -8.555 2.796 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.953 -8.860 1.492 1.00 0.00 H new ATOM 72 N LEU A 6 -2.808 -5.115 1.858 1.00 0.00 N ATOM 73 CA LEU A 6 -4.045 -4.522 2.338 1.00 0.00 C ATOM 74 C LEU A 6 -4.631 -3.605 1.277 1.00 0.00 C ATOM 75 O LEU A 6 -3.928 -3.182 0.357 1.00 0.00 O ATOM 76 CB LEU A 6 -3.796 -3.733 3.627 1.00 0.00 C ATOM 77 CG LEU A 6 -3.787 -4.568 4.909 1.00 0.00 C ATOM 78 CD1 LEU A 6 -2.459 -4.414 5.634 1.00 0.00 C ATOM 79 CD2 LEU A 6 -4.943 -4.166 5.814 1.00 0.00 C ATOM 0 H LEU A 6 -2.209 -4.474 1.338 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.753 -5.323 2.549 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.839 -3.219 3.540 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.564 -2.965 3.718 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.911 -5.617 4.640 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.469 -5.014 6.544 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.650 -4.751 4.986 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.305 -3.366 5.892 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.922 -4.770 6.721 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.850 -3.112 6.077 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.886 -4.328 5.293 1.00 0.00 H new ATOM 91 N CYS A 7 -5.913 -3.303 1.411 1.00 0.00 N ATOM 92 CA CYS A 7 -6.604 -2.437 0.467 1.00 0.00 C ATOM 93 C CYS A 7 -6.034 -1.020 0.491 1.00 0.00 C ATOM 94 O CYS A 7 -5.704 -0.482 1.554 1.00 0.00 O ATOM 95 CB CYS A 7 -8.103 -2.399 0.782 1.00 0.00 C ATOM 96 SG CYS A 7 -9.066 -3.723 -0.020 1.00 0.00 S ATOM 0 H CYS A 7 -6.500 -3.648 2.170 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.454 -2.847 -0.532 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.238 -2.469 1.861 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.504 -1.434 0.472 1.00 0.00 H new ATOM 101 N ARG A 8 -5.930 -0.424 -0.684 1.00 0.00 N ATOM 102 CA ARG A 8 -5.423 0.929 -0.832 1.00 0.00 C ATOM 103 C ARG A 8 -6.488 1.772 -1.514 1.00 0.00 C ATOM 104 O ARG A 8 -7.343 1.228 -2.211 1.00 0.00 O ATOM 105 CB ARG A 8 -4.114 0.924 -1.635 1.00 0.00 C ATOM 106 CG ARG A 8 -3.192 2.090 -1.320 1.00 0.00 C ATOM 107 CD ARG A 8 -2.227 2.359 -2.465 1.00 0.00 C ATOM 108 NE ARG A 8 -1.121 3.231 -2.062 1.00 0.00 N ATOM 109 CZ ARG A 8 -0.057 3.489 -2.826 1.00 0.00 C ATOM 110 NH1 ARG A 8 0.055 2.930 -4.027 1.00 0.00 N ATOM 111 NH2 ARG A 8 0.900 4.299 -2.383 1.00 0.00 N ATOM 0 H ARG A 8 -6.195 -0.866 -1.564 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.201 1.356 0.146 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.584 -0.008 -1.440 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.352 0.939 -2.699 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.786 2.983 -1.125 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.630 1.876 -0.411 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.827 1.413 -2.831 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.767 2.819 -3.293 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.167 3.668 -1.141 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.673 2.302 -4.367 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.869 3.129 -4.608 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.821 4.724 -1.459 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.713 4.496 -2.967 1.00 0.00 H new ATOM 125 N ARG A 9 -6.461 3.083 -1.286 1.00 0.00 N ATOM 126 CA ARG A 9 -7.457 3.985 -1.865 1.00 0.00 C ATOM 127 C ARG A 9 -7.346 4.049 -3.392 1.00 0.00 C ATOM 128 O ARG A 9 -6.803 4.999 -3.962 1.00 0.00 O ATOM 129 CB ARG A 9 -7.354 5.387 -1.242 1.00 0.00 C ATOM 130 CG ARG A 9 -5.984 6.043 -1.368 1.00 0.00 C ATOM 131 CD ARG A 9 -6.105 7.437 -1.965 1.00 0.00 C ATOM 132 NE ARG A 9 -4.829 7.945 -2.469 1.00 0.00 N ATOM 133 CZ ARG A 9 -4.425 7.832 -3.737 1.00 0.00 C ATOM 134 NH1 ARG A 9 -5.151 7.146 -4.616 1.00 0.00 N ATOM 135 NH2 ARG A 9 -3.282 8.391 -4.122 1.00 0.00 N ATOM 0 H ARG A 9 -5.762 3.545 -0.705 1.00 0.00 H new ATOM 0 HA ARG A 9 -8.441 3.580 -1.630 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -8.095 6.033 -1.712 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -7.613 5.320 -0.185 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.513 6.102 -0.387 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.338 5.429 -1.995 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.831 7.419 -2.778 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.491 8.120 -1.208 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.208 8.415 -1.810 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.022 6.703 -4.323 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.837 7.063 -5.583 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.714 8.906 -3.449 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.973 8.305 -5.090 1.00 0.00 H new ATOM 149 N GLY A 10 -7.867 3.022 -4.040 1.00 0.00 N ATOM 150 CA GLY A 10 -7.834 2.946 -5.486 1.00 0.00 C ATOM 151 C GLY A 10 -7.398 1.578 -5.975 1.00 0.00 C ATOM 152 O GLY A 10 -7.589 1.240 -7.138 1.00 0.00 O ATOM 0 H GLY A 10 -8.318 2.229 -3.585 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.823 3.174 -5.883 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.152 3.703 -5.873 1.00 0.00 H new ATOM 156 N VAL A 11 -6.823 0.783 -5.076 1.00 0.00 N ATOM 157 CA VAL A 11 -6.369 -0.563 -5.415 1.00 0.00 C ATOM 158 C VAL A 11 -6.534 -1.499 -4.224 1.00 0.00 C ATOM 159 O VAL A 11 -5.763 -1.448 -3.266 1.00 0.00 O ATOM 160 CB VAL A 11 -4.889 -0.603 -5.872 1.00 0.00 C ATOM 161 CG1 VAL A 11 -4.792 -0.583 -7.390 1.00 0.00 C ATOM 162 CG2 VAL A 11 -4.084 0.540 -5.265 1.00 0.00 C ATOM 0 H VAL A 11 -6.660 1.049 -4.105 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.991 -0.890 -6.249 1.00 0.00 H new ATOM 0 HB VAL A 11 -4.459 -1.537 -5.511 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -3.744 -0.612 -7.688 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.309 -1.451 -7.799 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.253 0.328 -7.772 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.051 0.480 -5.608 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.514 1.492 -5.575 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -4.110 0.466 -4.178 1.00 0.00 H new ATOM 172 N CYS A 12 -7.537 -2.358 -4.283 1.00 0.00 N ATOM 173 CA CYS A 12 -7.786 -3.305 -3.205 1.00 0.00 C ATOM 174 C CYS A 12 -7.045 -4.609 -3.468 1.00 0.00 C ATOM 175 O CYS A 12 -7.646 -5.627 -3.805 1.00 0.00 O ATOM 176 CB CYS A 12 -9.285 -3.559 -3.043 1.00 0.00 C ATOM 177 SG CYS A 12 -10.004 -2.783 -1.558 1.00 0.00 S ATOM 0 H CYS A 12 -8.192 -2.421 -5.063 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.414 -2.876 -2.275 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.805 -3.186 -3.925 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.460 -4.634 -3.001 1.00 0.00 H new ATOM 182 N ARG A 13 -5.729 -4.558 -3.325 1.00 0.00 N ATOM 183 CA ARG A 13 -4.878 -5.713 -3.549 1.00 0.00 C ATOM 184 C ARG A 13 -3.511 -5.466 -2.928 1.00 0.00 C ATOM 185 O ARG A 13 -3.107 -4.317 -2.762 1.00 0.00 O ATOM 186 CB ARG A 13 -4.729 -5.973 -5.055 1.00 0.00 C ATOM 187 CG ARG A 13 -4.088 -7.309 -5.395 1.00 0.00 C ATOM 188 CD ARG A 13 -2.769 -7.123 -6.133 1.00 0.00 C ATOM 189 NE ARG A 13 -2.312 -8.364 -6.761 1.00 0.00 N ATOM 190 CZ ARG A 13 -1.089 -8.879 -6.602 1.00 0.00 C ATOM 191 NH1 ARG A 13 -0.193 -8.261 -5.836 1.00 0.00 N ATOM 192 NH2 ARG A 13 -0.762 -10.014 -7.214 1.00 0.00 N ATOM 0 H ARG A 13 -5.223 -3.716 -3.051 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.332 -6.588 -3.085 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.714 -5.926 -5.520 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.131 -5.174 -5.493 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.917 -7.875 -4.479 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.771 -7.895 -6.010 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.886 -6.353 -6.895 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.010 -6.769 -5.435 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.969 -8.867 -7.358 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.438 -7.389 -5.366 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.739 -8.659 -5.719 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.444 -10.490 -7.804 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.171 -10.408 -7.093 1.00 0.00 H new ATOM 206 N CYS A 14 -2.807 -6.542 -2.596 1.00 0.00 N ATOM 207 CA CYS A 14 -1.479 -6.434 -2.009 1.00 0.00 C ATOM 208 C CYS A 14 -0.551 -5.700 -2.968 1.00 0.00 C ATOM 209 O CYS A 14 -0.318 -6.158 -4.091 1.00 0.00 O ATOM 210 CB CYS A 14 -0.918 -7.824 -1.699 1.00 0.00 C ATOM 211 SG CYS A 14 0.642 -7.804 -0.758 1.00 0.00 S ATOM 0 H CYS A 14 -3.135 -7.499 -2.724 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.550 -5.873 -1.077 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.662 -8.387 -1.136 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.758 -8.357 -2.636 1.00 0.00 H new ATOM 216 N ILE A 15 -0.045 -4.556 -2.536 1.00 0.00 N ATOM 217 CA ILE A 15 0.838 -3.757 -3.368 1.00 0.00 C ATOM 218 C ILE A 15 2.175 -3.519 -2.678 1.00 0.00 C ATOM 219 O ILE A 15 2.306 -3.719 -1.467 1.00 0.00 O ATOM 220 CB ILE A 15 0.208 -2.391 -3.722 1.00 0.00 C ATOM 221 CG1 ILE A 15 -0.495 -1.786 -2.503 1.00 0.00 C ATOM 222 CG2 ILE A 15 -0.769 -2.540 -4.880 1.00 0.00 C ATOM 223 CD1 ILE A 15 0.183 -0.541 -1.971 1.00 0.00 C ATOM 0 H ILE A 15 -0.231 -4.161 -1.614 1.00 0.00 H new ATOM 0 HA ILE A 15 0.997 -4.322 -4.286 1.00 0.00 H new ATOM 0 HB ILE A 15 1.007 -1.715 -4.027 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.524 -1.544 -2.770 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.539 -2.533 -1.711 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.204 -1.569 -5.117 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.242 -2.924 -5.753 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.562 -3.234 -4.600 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.368 -0.167 -1.108 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.203 -0.782 -1.673 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.203 0.223 -2.748 1.00 0.00 H new ATOM 235 N CYS A 16 3.159 -3.080 -3.449 1.00 0.00 N ATOM 236 CA CYS A 16 4.479 -2.803 -2.917 1.00 0.00 C ATOM 237 C CYS A 16 4.770 -1.312 -2.985 1.00 0.00 C ATOM 238 O CYS A 16 4.687 -0.700 -4.050 1.00 0.00 O ATOM 239 CB CYS A 16 5.539 -3.593 -3.688 1.00 0.00 C ATOM 240 SG CYS A 16 5.912 -5.226 -2.967 1.00 0.00 S ATOM 0 H CYS A 16 3.064 -2.908 -4.450 1.00 0.00 H new ATOM 0 HA CYS A 16 4.509 -3.115 -1.873 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.201 -3.729 -4.715 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.457 -3.007 -3.729 1.00 0.00 H new ATOM 245 N THR A 17 5.104 -0.736 -1.847 1.00 0.00 N ATOM 246 CA THR A 17 5.409 0.677 -1.761 1.00 0.00 C ATOM 247 C THR A 17 6.908 0.845 -1.523 1.00 0.00 C ATOM 248 O THR A 17 7.514 -0.003 -0.871 1.00 0.00 O ATOM 249 CB THR A 17 4.599 1.330 -0.614 1.00 0.00 C ATOM 250 OG1 THR A 17 3.936 0.311 0.148 1.00 0.00 O ATOM 251 CG2 THR A 17 3.554 2.300 -1.152 1.00 0.00 C ATOM 0 H THR A 17 5.171 -1.233 -0.959 1.00 0.00 H new ATOM 0 HA THR A 17 5.133 1.171 -2.693 1.00 0.00 H new ATOM 0 HB THR A 17 5.297 1.883 0.014 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.596 -0.184 0.677 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.004 2.740 -0.320 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.048 3.089 -1.719 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.862 1.765 -1.802 1.00 0.00 H new ATOM 259 N ARG A 18 7.509 1.904 -2.071 1.00 0.00 N ATOM 260 CA ARG A 18 8.944 2.148 -1.918 1.00 0.00 C ATOM 261 C ARG A 18 9.325 2.293 -0.443 1.00 0.00 C ATOM 262 O ARG A 18 9.383 3.402 0.085 1.00 0.00 O ATOM 263 CB ARG A 18 9.343 3.414 -2.683 1.00 0.00 C ATOM 264 CG ARG A 18 10.066 3.146 -3.995 1.00 0.00 C ATOM 265 CD ARG A 18 10.056 4.371 -4.897 1.00 0.00 C ATOM 266 NE ARG A 18 10.349 5.605 -4.161 1.00 0.00 N ATOM 267 CZ ARG A 18 9.982 6.824 -4.566 1.00 0.00 C ATOM 268 NH1 ARG A 18 9.321 6.977 -5.711 1.00 0.00 N ATOM 269 NH2 ARG A 18 10.283 7.888 -3.826 1.00 0.00 N ATOM 0 H ARG A 18 7.022 2.608 -2.626 1.00 0.00 H new ATOM 0 HA ARG A 18 9.479 1.291 -2.327 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.447 3.999 -2.888 1.00 0.00 H new ATOM 0 HB3 ARG A 18 9.983 4.024 -2.046 1.00 0.00 H new ATOM 0 HG2 ARG A 18 11.095 2.852 -3.791 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.591 2.310 -4.509 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.791 4.241 -5.691 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.081 4.459 -5.376 1.00 0.00 H new ATOM 0 HE ARG A 18 10.865 5.528 -3.285 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.094 6.163 -6.281 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.042 7.909 -6.018 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.793 7.772 -2.951 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.003 8.819 -4.134 1.00 0.00 H new TER 283 ARG A 18