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= -0.865 (180deg=-0.865) USER MOD Single : A 17 THR OG1 : rot 56:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.130 -5.025 -0.469 1.00 0.00 N ATOM 2 CA GLY A 1 11.640 -4.228 0.627 1.00 0.00 C ATOM 3 C GLY A 1 10.526 -3.698 1.510 1.00 0.00 C ATOM 4 O GLY A 1 10.741 -3.413 2.685 1.00 0.00 O ATOM 0 H2 GLY A 1 11.923 -5.368 -1.048 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.322 -4.830 1.227 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.217 -3.393 0.230 1.00 0.00 H new ATOM 8 N PHE A 2 9.328 -3.572 0.944 1.00 0.00 N ATOM 9 CA PHE A 2 8.181 -3.077 1.693 1.00 0.00 C ATOM 10 C PHE A 2 6.874 -3.593 1.075 1.00 0.00 C ATOM 11 O PHE A 2 6.634 -3.383 -0.114 1.00 0.00 O ATOM 12 CB PHE A 2 8.179 -1.546 1.698 1.00 0.00 C ATOM 13 CG PHE A 2 7.334 -0.946 2.784 1.00 0.00 C ATOM 14 CD1 PHE A 2 7.567 -1.256 4.114 1.00 0.00 C ATOM 15 CD2 PHE A 2 6.307 -0.070 2.474 1.00 0.00 C ATOM 16 CE1 PHE A 2 6.791 -0.704 5.115 1.00 0.00 C ATOM 17 CE2 PHE A 2 5.528 0.486 3.470 1.00 0.00 C ATOM 18 CZ PHE A 2 5.770 0.169 4.792 1.00 0.00 C ATOM 0 H PHE A 2 9.129 -3.806 -0.029 1.00 0.00 H new ATOM 0 HA PHE A 2 8.254 -3.441 2.718 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.203 -1.191 1.809 1.00 0.00 H new ATOM 0 HB3 PHE A 2 7.821 -1.189 0.732 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.365 -1.937 4.371 1.00 0.00 H new ATOM 0 HD2 PHE A 2 6.113 0.181 1.442 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.982 -0.954 6.148 1.00 0.00 H new ATOM 0 HE2 PHE A 2 4.730 1.168 3.215 1.00 0.00 H new ATOM 0 HZ PHE A 2 5.162 0.603 5.572 1.00 0.00 H new ATOM 28 N CYS A 3 6.026 -4.263 1.858 1.00 0.00 N ATOM 29 CA CYS A 3 4.773 -4.777 1.329 1.00 0.00 C ATOM 30 C CYS A 3 3.591 -4.235 2.121 1.00 0.00 C ATOM 31 O CYS A 3 3.556 -4.322 3.352 1.00 0.00 O ATOM 32 CB CYS A 3 4.770 -6.308 1.354 1.00 0.00 C ATOM 33 SG CYS A 3 5.426 -7.077 -0.163 1.00 0.00 S ATOM 0 H CYS A 3 6.186 -4.458 2.846 1.00 0.00 H new ATOM 0 HA CYS A 3 4.677 -4.444 0.296 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.360 -6.648 2.205 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.750 -6.656 1.513 1.00 0.00 H new ATOM 38 N ARG A 4 2.631 -3.663 1.412 1.00 0.00 N ATOM 39 CA ARG A 4 1.445 -3.097 2.035 1.00 0.00 C ATOM 40 C ARG A 4 0.186 -3.586 1.328 1.00 0.00 C ATOM 41 O ARG A 4 -0.607 -2.794 0.822 1.00 0.00 O ATOM 42 CB ARG A 4 1.511 -1.567 2.007 1.00 0.00 C ATOM 43 CG ARG A 4 1.050 -0.914 3.301 1.00 0.00 C ATOM 44 CD ARG A 4 2.180 -0.819 4.317 1.00 0.00 C ATOM 45 NE ARG A 4 2.598 -2.137 4.802 1.00 0.00 N ATOM 46 CZ ARG A 4 2.434 -2.561 6.055 1.00 0.00 C ATOM 47 NH1 ARG A 4 1.875 -1.769 6.964 1.00 0.00 N ATOM 48 NH2 ARG A 4 2.836 -3.781 6.397 1.00 0.00 N ATOM 0 H ARG A 4 2.651 -3.578 0.396 1.00 0.00 H new ATOM 0 HA ARG A 4 1.408 -3.427 3.073 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.536 -1.260 1.800 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.896 -1.200 1.185 1.00 0.00 H new ATOM 0 HG2 ARG A 4 0.667 0.084 3.089 1.00 0.00 H new ATOM 0 HG3 ARG A 4 0.226 -1.488 3.725 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.032 -0.313 3.864 1.00 0.00 H new ATOM 0 HD3 ARG A 4 1.858 -0.208 5.160 1.00 0.00 H new ATOM 0 HE ARG A 4 3.043 -2.771 4.138 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.569 -0.831 6.704 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.752 -2.099 7.921 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.268 -4.389 5.702 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.712 -4.109 7.355 1.00 0.00 H new ATOM 62 N CYS A 5 0.009 -4.901 1.299 1.00 0.00 N ATOM 63 CA CYS A 5 -1.153 -5.506 0.656 1.00 0.00 C ATOM 64 C CYS A 5 -2.375 -5.439 1.570 1.00 0.00 C ATOM 65 O CYS A 5 -2.959 -6.460 1.928 1.00 0.00 O ATOM 66 CB CYS A 5 -0.855 -6.958 0.279 1.00 0.00 C ATOM 67 SG CYS A 5 0.111 -7.137 -1.255 1.00 0.00 S ATOM 0 H CYS A 5 0.656 -5.571 1.714 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.372 -4.944 -0.252 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.312 -7.431 1.097 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.797 -7.495 0.169 1.00 0.00 H new ATOM 72 N LEU A 6 -2.760 -4.226 1.938 1.00 0.00 N ATOM 73 CA LEU A 6 -3.912 -4.022 2.799 1.00 0.00 C ATOM 74 C LEU A 6 -5.183 -3.989 1.962 1.00 0.00 C ATOM 75 O LEU A 6 -5.695 -2.916 1.623 1.00 0.00 O ATOM 76 CB LEU A 6 -3.763 -2.726 3.597 1.00 0.00 C ATOM 77 CG LEU A 6 -2.785 -2.795 4.770 1.00 0.00 C ATOM 78 CD1 LEU A 6 -2.216 -1.418 5.071 1.00 0.00 C ATOM 79 CD2 LEU A 6 -3.469 -3.372 6.000 1.00 0.00 C ATOM 0 H LEU A 6 -2.289 -3.367 1.652 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.975 -4.850 3.505 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.439 -1.936 2.920 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.743 -2.437 3.978 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.961 -3.454 4.494 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.522 -1.486 5.909 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.690 -1.042 4.194 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.028 -0.737 5.327 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.758 -3.414 6.825 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.312 -2.739 6.278 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.828 -4.377 5.779 1.00 0.00 H new ATOM 91 N CYS A 7 -5.668 -5.171 1.614 1.00 0.00 N ATOM 92 CA CYS A 7 -6.864 -5.308 0.798 1.00 0.00 C ATOM 93 C CYS A 7 -8.113 -4.829 1.527 1.00 0.00 C ATOM 94 O CYS A 7 -8.527 -5.402 2.539 1.00 0.00 O ATOM 95 CB CYS A 7 -7.053 -6.759 0.360 1.00 0.00 C ATOM 96 SG CYS A 7 -6.283 -7.162 -1.241 1.00 0.00 S ATOM 0 H CYS A 7 -5.246 -6.058 1.888 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.723 -4.677 -0.079 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.638 -7.415 1.125 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.120 -6.973 0.301 1.00 0.00 H new ATOM 101 N ARG A 8 -8.727 -3.798 0.976 1.00 0.00 N ATOM 102 CA ARG A 8 -9.950 -3.245 1.522 1.00 0.00 C ATOM 103 C ARG A 8 -11.125 -3.918 0.831 1.00 0.00 C ATOM 104 O ARG A 8 -10.953 -4.467 -0.256 1.00 0.00 O ATOM 105 CB ARG A 8 -9.968 -1.718 1.328 1.00 0.00 C ATOM 106 CG ARG A 8 -10.594 -0.957 2.487 1.00 0.00 C ATOM 107 CD ARG A 8 -9.887 0.367 2.730 1.00 0.00 C ATOM 108 NE ARG A 8 -10.585 1.490 2.098 1.00 0.00 N ATOM 109 CZ ARG A 8 -11.055 2.548 2.763 1.00 0.00 C ATOM 110 NH1 ARG A 8 -10.902 2.634 4.082 1.00 0.00 N ATOM 111 NH2 ARG A 8 -11.677 3.523 2.107 1.00 0.00 N ATOM 0 H ARG A 8 -8.391 -3.322 0.139 1.00 0.00 H new ATOM 0 HA ARG A 8 -10.016 -3.433 2.594 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.946 -1.368 1.186 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.515 -1.484 0.415 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -11.648 -0.775 2.277 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -10.549 -1.566 3.390 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -9.811 0.545 3.803 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.869 0.310 2.344 1.00 0.00 H new ATOM 0 HE ARG A 8 -10.720 1.462 1.087 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.424 1.890 4.590 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -11.263 3.444 4.586 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.795 3.463 1.096 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -12.036 4.331 2.615 1.00 0.00 H new ATOM 125 N ARG A 9 -12.299 -3.912 1.460 1.00 0.00 N ATOM 126 CA ARG A 9 -13.474 -4.556 0.876 1.00 0.00 C ATOM 127 C ARG A 9 -13.927 -3.816 -0.378 1.00 0.00 C ATOM 128 O ARG A 9 -14.852 -3.011 -0.343 1.00 0.00 O ATOM 129 CB ARG A 9 -14.618 -4.642 1.896 1.00 0.00 C ATOM 130 CG ARG A 9 -14.170 -5.077 3.285 1.00 0.00 C ATOM 131 CD ARG A 9 -13.727 -6.534 3.303 1.00 0.00 C ATOM 132 NE ARG A 9 -12.272 -6.671 3.184 1.00 0.00 N ATOM 133 CZ ARG A 9 -11.666 -7.603 2.445 1.00 0.00 C ATOM 134 NH1 ARG A 9 -12.387 -8.502 1.781 1.00 0.00 N ATOM 135 NH2 ARG A 9 -10.339 -7.638 2.374 1.00 0.00 N ATOM 0 H ARG A 9 -12.461 -3.473 2.366 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.196 -5.571 0.594 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -15.102 -3.668 1.969 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -15.367 -5.344 1.530 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.348 -4.443 3.618 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -14.988 -4.936 3.992 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.060 -7.002 4.229 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.209 -7.069 2.485 1.00 0.00 H new ATOM 0 HE ARG A 9 -11.686 -6.013 3.698 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -13.405 -8.480 1.836 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -11.922 -9.213 1.217 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.783 -6.952 2.885 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.877 -8.351 1.809 1.00 0.00 H new ATOM 149 N GLY A 10 -13.237 -4.093 -1.474 1.00 0.00 N ATOM 150 CA GLY A 10 -13.537 -3.457 -2.740 1.00 0.00 C ATOM 151 C GLY A 10 -12.300 -2.835 -3.361 1.00 0.00 C ATOM 152 O GLY A 10 -12.264 -2.560 -4.558 1.00 0.00 O ATOM 0 H GLY A 10 -12.463 -4.757 -1.508 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -13.959 -4.192 -3.426 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -14.295 -2.688 -2.591 1.00 0.00 H new ATOM 156 N VAL A 11 -11.272 -2.624 -2.540 1.00 0.00 N ATOM 157 CA VAL A 11 -10.018 -2.043 -3.008 1.00 0.00 C ATOM 158 C VAL A 11 -8.843 -2.933 -2.613 1.00 0.00 C ATOM 159 O VAL A 11 -8.232 -2.745 -1.557 1.00 0.00 O ATOM 160 CB VAL A 11 -9.780 -0.623 -2.436 1.00 0.00 C ATOM 161 CG1 VAL A 11 -8.671 0.081 -3.203 1.00 0.00 C ATOM 162 CG2 VAL A 11 -11.054 0.209 -2.466 1.00 0.00 C ATOM 0 H VAL A 11 -11.285 -2.848 -1.545 1.00 0.00 H new ATOM 0 HA VAL A 11 -10.091 -1.969 -4.093 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.475 -0.731 -1.395 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.517 1.077 -2.788 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.749 -0.494 -3.119 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -8.951 0.165 -4.253 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.852 1.199 -2.058 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -11.402 0.305 -3.495 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -11.822 -0.280 -1.867 1.00 0.00 H new ATOM 172 N CYS A 12 -8.532 -3.905 -3.455 1.00 0.00 N ATOM 173 CA CYS A 12 -7.432 -4.818 -3.181 1.00 0.00 C ATOM 174 C CYS A 12 -6.127 -4.280 -3.754 1.00 0.00 C ATOM 175 O CYS A 12 -5.627 -4.764 -4.768 1.00 0.00 O ATOM 176 CB CYS A 12 -7.728 -6.210 -3.742 1.00 0.00 C ATOM 177 SG CYS A 12 -7.870 -7.503 -2.464 1.00 0.00 S ATOM 0 H CYS A 12 -9.023 -4.083 -4.331 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.324 -4.900 -2.099 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -8.656 -6.172 -4.312 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.937 -6.486 -4.439 1.00 0.00 H new ATOM 182 N ARG A 13 -5.579 -3.275 -3.090 1.00 0.00 N ATOM 183 CA ARG A 13 -4.329 -2.669 -3.522 1.00 0.00 C ATOM 184 C ARG A 13 -3.146 -3.403 -2.903 1.00 0.00 C ATOM 185 O ARG A 13 -2.697 -3.073 -1.804 1.00 0.00 O ATOM 186 CB ARG A 13 -4.284 -1.182 -3.151 1.00 0.00 C ATOM 187 CG ARG A 13 -5.070 -0.833 -1.897 1.00 0.00 C ATOM 188 CD ARG A 13 -4.163 -0.286 -0.808 1.00 0.00 C ATOM 189 NE ARG A 13 -4.702 -0.532 0.528 1.00 0.00 N ATOM 190 CZ ARG A 13 -4.767 0.390 1.486 1.00 0.00 C ATOM 191 NH1 ARG A 13 -4.320 1.622 1.263 1.00 0.00 N ATOM 192 NH2 ARG A 13 -5.281 0.076 2.670 1.00 0.00 N ATOM 0 H ARG A 13 -5.980 -2.861 -2.249 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.268 -2.751 -4.607 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.245 -0.885 -3.011 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.673 -0.598 -3.985 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.836 -0.096 -2.139 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.586 -1.720 -1.531 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.178 -0.745 -0.892 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.028 0.786 -0.953 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.050 -1.467 0.739 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.925 1.865 0.354 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.372 2.325 2.000 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.624 -0.869 2.843 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.332 0.780 3.407 1.00 0.00 H new ATOM 206 N CYS A 14 -2.651 -4.407 -3.609 1.00 0.00 N ATOM 207 CA CYS A 14 -1.524 -5.193 -3.130 1.00 0.00 C ATOM 208 C CYS A 14 -0.209 -4.492 -3.449 1.00 0.00 C ATOM 209 O CYS A 14 0.472 -4.829 -4.419 1.00 0.00 O ATOM 210 CB CYS A 14 -1.542 -6.592 -3.752 1.00 0.00 C ATOM 211 SG CYS A 14 -1.216 -7.940 -2.567 1.00 0.00 S ATOM 0 H CYS A 14 -3.012 -4.698 -4.517 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.612 -5.292 -2.048 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.514 -6.759 -4.217 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.797 -6.634 -4.547 1.00 0.00 H new ATOM 216 N ILE A 15 0.145 -3.513 -2.628 1.00 0.00 N ATOM 217 CA ILE A 15 1.378 -2.762 -2.819 1.00 0.00 C ATOM 218 C ILE A 15 2.571 -3.549 -2.275 1.00 0.00 C ATOM 219 O ILE A 15 3.106 -3.230 -1.213 1.00 0.00 O ATOM 220 CB ILE A 15 1.323 -1.383 -2.124 1.00 0.00 C ATOM 221 CG1 ILE A 15 -0.088 -0.793 -2.203 1.00 0.00 C ATOM 222 CG2 ILE A 15 2.330 -0.432 -2.755 1.00 0.00 C ATOM 223 CD1 ILE A 15 -0.426 0.127 -1.050 1.00 0.00 C ATOM 0 H ILE A 15 -0.406 -3.220 -1.821 1.00 0.00 H new ATOM 0 HA ILE A 15 1.495 -2.604 -3.891 1.00 0.00 H new ATOM 0 HB ILE A 15 1.580 -1.518 -1.073 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.191 -0.242 -3.138 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.812 -1.607 -2.231 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.280 0.535 -2.255 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.334 -0.843 -2.650 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.098 -0.306 -3.813 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.440 0.507 -1.173 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.356 -0.424 -0.112 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.275 0.962 -1.033 1.00 0.00 H new ATOM 235 N CYS A 16 2.976 -4.585 -2.994 1.00 0.00 N ATOM 236 CA CYS A 16 4.096 -5.406 -2.569 1.00 0.00 C ATOM 237 C CYS A 16 5.340 -5.066 -3.378 1.00 0.00 C ATOM 238 O CYS A 16 5.435 -5.382 -4.564 1.00 0.00 O ATOM 239 CB CYS A 16 3.762 -6.893 -2.699 1.00 0.00 C ATOM 240 SG CYS A 16 3.772 -7.785 -1.108 1.00 0.00 S ATOM 0 H CYS A 16 2.546 -4.875 -3.872 1.00 0.00 H new ATOM 0 HA CYS A 16 4.295 -5.194 -1.519 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.779 -6.997 -3.158 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.480 -7.361 -3.373 1.00 0.00 H new ATOM 245 N THR A 17 6.286 -4.414 -2.727 1.00 0.00 N ATOM 246 CA THR A 17 7.526 -4.016 -3.362 1.00 0.00 C ATOM 247 C THR A 17 8.698 -4.673 -2.640 1.00 0.00 C ATOM 248 O THR A 17 8.652 -4.831 -1.425 1.00 0.00 O ATOM 249 CB THR A 17 7.678 -2.478 -3.324 1.00 0.00 C ATOM 250 OG1 THR A 17 6.693 -1.914 -2.446 1.00 0.00 O ATOM 251 CG2 THR A 17 7.517 -1.875 -4.714 1.00 0.00 C ATOM 0 H THR A 17 6.215 -4.147 -1.745 1.00 0.00 H new ATOM 0 HA THR A 17 7.514 -4.338 -4.403 1.00 0.00 H new ATOM 0 HB THR A 17 8.679 -2.246 -2.959 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.771 -2.325 -1.560 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.629 -0.792 -4.656 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.279 -2.283 -5.378 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.528 -2.117 -5.103 1.00 0.00 H new ATOM 259 N ARG A 18 9.733 -5.074 -3.381 1.00 0.00 N ATOM 260 CA ARG A 18 10.899 -5.722 -2.778 1.00 0.00 C ATOM 261 C ARG A 18 11.535 -4.823 -1.714 1.00 0.00 C ATOM 262 O ARG A 18 12.356 -3.958 -2.023 1.00 0.00 O ATOM 263 CB ARG A 18 11.939 -6.085 -3.849 1.00 0.00 C ATOM 264 CG ARG A 18 11.837 -5.264 -5.127 1.00 0.00 C ATOM 265 CD ARG A 18 12.739 -4.039 -5.084 1.00 0.00 C ATOM 266 NE ARG A 18 14.138 -4.372 -5.353 1.00 0.00 N ATOM 267 CZ ARG A 18 15.114 -4.291 -4.444 1.00 0.00 C ATOM 268 NH1 ARG A 18 14.838 -3.927 -3.194 1.00 0.00 N ATOM 269 NH2 ARG A 18 16.365 -4.587 -4.784 1.00 0.00 N ATOM 0 H ARG A 18 9.788 -4.962 -4.393 1.00 0.00 H new ATOM 0 HA ARG A 18 10.557 -6.639 -2.299 1.00 0.00 H new ATOM 0 HB2 ARG A 18 12.936 -5.957 -3.428 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.832 -7.140 -4.100 1.00 0.00 H new ATOM 0 HG2 ARG A 18 12.108 -5.885 -5.981 1.00 0.00 H new ATOM 0 HG3 ARG A 18 10.804 -4.950 -5.276 1.00 0.00 H new ATOM 0 HD2 ARG A 18 12.394 -3.310 -5.817 1.00 0.00 H new ATOM 0 HD3 ARG A 18 12.662 -3.567 -4.104 1.00 0.00 H new ATOM 0 HE ARG A 18 14.383 -4.685 -6.292 1.00 0.00 H new ATOM 0 HH11 ARG A 18 13.878 -3.709 -2.927 1.00 0.00 H new ATOM 0 HH12 ARG A 18 15.586 -3.867 -2.503 1.00 0.00 H new ATOM 0 HH21 ARG A 18 16.579 -4.876 -5.738 1.00 0.00 H new ATOM 0 HH22 ARG A 18 17.110 -4.525 -4.090 1.00 0.00 H new TER 283 ARG A 18