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= -1.01 (180deg=-1.01) USER MOD Single : A 17 THR OG1 : rot 66:sc= 2.24 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.910 -2.417 0.608 1.00 0.00 N ATOM 2 CA GLY A 1 12.145 -2.479 2.033 1.00 0.00 C ATOM 3 C GLY A 1 11.045 -3.238 2.756 1.00 0.00 C ATOM 4 O GLY A 1 11.285 -3.830 3.806 1.00 0.00 O ATOM 0 H2 GLY A 1 12.682 -1.891 0.151 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.104 -2.962 2.222 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.212 -1.468 2.434 1.00 0.00 H new ATOM 8 N PHE A 2 9.837 -3.231 2.187 1.00 0.00 N ATOM 9 CA PHE A 2 8.703 -3.932 2.785 1.00 0.00 C ATOM 10 C PHE A 2 7.534 -4.015 1.799 1.00 0.00 C ATOM 11 O PHE A 2 7.378 -3.146 0.942 1.00 0.00 O ATOM 12 CB PHE A 2 8.244 -3.218 4.062 1.00 0.00 C ATOM 13 CG PHE A 2 7.698 -4.146 5.109 1.00 0.00 C ATOM 14 CD1 PHE A 2 8.551 -4.915 5.884 1.00 0.00 C ATOM 15 CD2 PHE A 2 6.331 -4.251 5.318 1.00 0.00 C ATOM 16 CE1 PHE A 2 8.052 -5.770 6.848 1.00 0.00 C ATOM 17 CE2 PHE A 2 5.827 -5.105 6.279 1.00 0.00 C ATOM 18 CZ PHE A 2 6.689 -5.866 7.045 1.00 0.00 C ATOM 0 H PHE A 2 9.621 -2.748 1.315 1.00 0.00 H new ATOM 0 HA PHE A 2 9.028 -4.942 3.035 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.085 -2.666 4.481 1.00 0.00 H new ATOM 0 HB3 PHE A 2 7.479 -2.486 3.803 1.00 0.00 H new ATOM 0 HD1 PHE A 2 9.618 -4.845 5.733 1.00 0.00 H new ATOM 0 HD2 PHE A 2 5.653 -3.658 4.722 1.00 0.00 H new ATOM 0 HE1 PHE A 2 8.728 -6.363 7.447 1.00 0.00 H new ATOM 0 HE2 PHE A 2 4.760 -5.178 6.432 1.00 0.00 H new ATOM 0 HZ PHE A 2 6.297 -6.535 7.797 1.00 0.00 H new ATOM 28 N CYS A 3 6.702 -5.043 1.927 1.00 0.00 N ATOM 29 CA CYS A 3 5.551 -5.211 1.051 1.00 0.00 C ATOM 30 C CYS A 3 4.316 -5.527 1.888 1.00 0.00 C ATOM 31 O CYS A 3 4.415 -6.230 2.891 1.00 0.00 O ATOM 32 CB CYS A 3 5.819 -6.327 0.034 1.00 0.00 C ATOM 33 SG CYS A 3 7.036 -5.879 -1.248 1.00 0.00 S ATOM 0 H CYS A 3 6.805 -5.774 2.631 1.00 0.00 H new ATOM 0 HA CYS A 3 5.376 -4.286 0.501 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.173 -7.211 0.564 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.880 -6.599 -0.449 1.00 0.00 H new ATOM 38 N ARG A 4 3.159 -4.998 1.493 1.00 0.00 N ATOM 39 CA ARG A 4 1.929 -5.236 2.240 1.00 0.00 C ATOM 40 C ARG A 4 0.705 -5.001 1.364 1.00 0.00 C ATOM 41 O ARG A 4 0.787 -4.348 0.325 1.00 0.00 O ATOM 42 CB ARG A 4 1.871 -4.333 3.480 1.00 0.00 C ATOM 43 CG ARG A 4 1.654 -2.861 3.163 1.00 0.00 C ATOM 44 CD ARG A 4 2.664 -1.980 3.883 1.00 0.00 C ATOM 45 NE ARG A 4 2.776 -0.657 3.267 1.00 0.00 N ATOM 46 CZ ARG A 4 3.744 -0.311 2.416 1.00 0.00 C ATOM 47 NH1 ARG A 4 4.691 -1.184 2.093 1.00 0.00 N ATOM 48 NH2 ARG A 4 3.768 0.910 1.892 1.00 0.00 N ATOM 0 H ARG A 4 3.049 -4.408 0.668 1.00 0.00 H new ATOM 0 HA ARG A 4 1.927 -6.278 2.561 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.066 -4.677 4.130 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.800 -4.441 4.039 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.734 -2.704 2.087 1.00 0.00 H new ATOM 0 HG3 ARG A 4 0.644 -2.570 3.453 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.370 -1.870 4.927 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.639 -2.467 3.876 1.00 0.00 H new ATOM 0 HE ARG A 4 2.072 0.043 3.502 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.679 -2.121 2.496 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.430 -0.917 1.442 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.045 1.586 2.140 1.00 0.00 H new ATOM 0 HH22 ARG A 4 4.509 1.171 1.242 1.00 0.00 H new ATOM 62 N CYS A 5 -0.429 -5.525 1.797 1.00 0.00 N ATOM 63 CA CYS A 5 -1.670 -5.365 1.063 1.00 0.00 C ATOM 64 C CYS A 5 -2.568 -4.354 1.764 1.00 0.00 C ATOM 65 O CYS A 5 -2.722 -4.392 2.984 1.00 0.00 O ATOM 66 CB CYS A 5 -2.390 -6.709 0.926 1.00 0.00 C ATOM 67 SG CYS A 5 -3.540 -6.794 -0.486 1.00 0.00 S ATOM 0 H CYS A 5 -0.515 -6.067 2.657 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.437 -4.995 0.064 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.646 -7.499 0.824 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.943 -6.909 1.844 1.00 0.00 H new ATOM 72 N LEU A 6 -3.155 -3.454 0.992 1.00 0.00 N ATOM 73 CA LEU A 6 -4.036 -2.435 1.539 1.00 0.00 C ATOM 74 C LEU A 6 -5.462 -2.669 1.058 1.00 0.00 C ATOM 75 O LEU A 6 -6.088 -1.785 0.471 1.00 0.00 O ATOM 76 CB LEU A 6 -3.557 -1.039 1.131 1.00 0.00 C ATOM 77 CG LEU A 6 -2.782 -0.281 2.211 1.00 0.00 C ATOM 78 CD1 LEU A 6 -1.301 -0.228 1.867 1.00 0.00 C ATOM 79 CD2 LEU A 6 -3.341 1.124 2.379 1.00 0.00 C ATOM 0 H LEU A 6 -3.036 -3.409 -0.020 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.016 -2.500 2.627 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.924 -1.132 0.248 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.423 -0.444 0.841 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.896 -0.813 3.155 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.766 0.315 2.646 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.908 -1.242 1.795 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.167 0.281 0.913 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.779 1.649 3.151 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.256 1.665 1.436 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.390 1.066 2.670 1.00 0.00 H new ATOM 91 N CYS A 7 -5.960 -3.872 1.312 1.00 0.00 N ATOM 92 CA CYS A 7 -7.307 -4.260 0.913 1.00 0.00 C ATOM 93 C CYS A 7 -8.348 -3.262 1.409 1.00 0.00 C ATOM 94 O CYS A 7 -8.389 -2.916 2.590 1.00 0.00 O ATOM 95 CB CYS A 7 -7.634 -5.659 1.439 1.00 0.00 C ATOM 96 SG CYS A 7 -7.049 -7.008 0.362 1.00 0.00 S ATOM 0 H CYS A 7 -5.444 -4.605 1.799 1.00 0.00 H new ATOM 0 HA CYS A 7 -7.339 -4.267 -0.177 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.190 -5.778 2.427 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.713 -5.747 1.562 1.00 0.00 H new ATOM 101 N ARG A 8 -9.185 -2.808 0.492 1.00 0.00 N ATOM 102 CA ARG A 8 -10.236 -1.862 0.808 1.00 0.00 C ATOM 103 C ARG A 8 -11.567 -2.592 0.799 1.00 0.00 C ATOM 104 O ARG A 8 -11.709 -3.588 0.093 1.00 0.00 O ATOM 105 CB ARG A 8 -10.214 -0.706 -0.206 1.00 0.00 C ATOM 106 CG ARG A 8 -10.003 0.656 0.433 1.00 0.00 C ATOM 107 CD ARG A 8 -8.524 1.002 0.526 1.00 0.00 C ATOM 108 NE ARG A 8 -8.196 1.668 1.787 1.00 0.00 N ATOM 109 CZ ARG A 8 -7.505 1.098 2.777 1.00 0.00 C ATOM 110 NH1 ARG A 8 -7.028 -0.134 2.639 1.00 0.00 N ATOM 111 NH2 ARG A 8 -7.279 1.771 3.901 1.00 0.00 N ATOM 0 H ARG A 8 -9.154 -3.085 -0.489 1.00 0.00 H new ATOM 0 HA ARG A 8 -10.082 -1.434 1.798 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.421 -0.885 -0.932 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -11.154 -0.698 -0.757 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -10.520 1.418 -0.150 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -10.444 0.664 1.430 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.932 0.092 0.432 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.250 1.648 -0.308 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.515 2.628 1.918 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.189 -0.649 1.774 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.501 -0.565 3.398 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.633 2.722 4.006 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.751 1.337 4.658 1.00 0.00 H new ATOM 125 N ARG A 9 -12.521 -2.123 1.609 1.00 0.00 N ATOM 126 CA ARG A 9 -13.836 -2.756 1.714 1.00 0.00 C ATOM 127 C ARG A 9 -14.581 -2.742 0.376 1.00 0.00 C ATOM 128 O ARG A 9 -15.477 -1.924 0.154 1.00 0.00 O ATOM 129 CB ARG A 9 -14.670 -2.053 2.790 1.00 0.00 C ATOM 130 CG ARG A 9 -15.861 -2.866 3.275 1.00 0.00 C ATOM 131 CD ARG A 9 -17.134 -2.034 3.299 1.00 0.00 C ATOM 132 NE ARG A 9 -17.372 -1.357 2.023 1.00 0.00 N ATOM 133 CZ ARG A 9 -18.346 -0.474 1.813 1.00 0.00 C ATOM 134 NH1 ARG A 9 -19.181 -0.150 2.796 1.00 0.00 N ATOM 135 NH2 ARG A 9 -18.482 0.088 0.615 1.00 0.00 N ATOM 0 H ARG A 9 -12.404 -1.303 2.204 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.683 -3.798 1.995 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -14.029 -1.823 3.641 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -15.028 -1.102 2.395 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -16.002 -3.729 2.625 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -15.658 -3.250 4.275 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -17.983 -2.677 3.532 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -17.068 -1.293 4.096 1.00 0.00 H new ATOM 0 HE ARG A 9 -16.751 -1.576 1.244 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -19.077 -0.579 3.716 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -19.926 0.527 2.630 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -17.841 -0.158 -0.139 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -19.227 0.765 0.451 1.00 0.00 H new ATOM 149 N GLY A 10 -14.197 -3.653 -0.503 1.00 0.00 N ATOM 150 CA GLY A 10 -14.816 -3.753 -1.810 1.00 0.00 C ATOM 151 C GLY A 10 -13.792 -3.932 -2.919 1.00 0.00 C ATOM 152 O GLY A 10 -14.113 -4.447 -3.987 1.00 0.00 O ATOM 0 H GLY A 10 -13.457 -4.334 -0.332 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -15.509 -4.594 -1.818 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -15.403 -2.855 -2.002 1.00 0.00 H new ATOM 156 N VAL A 11 -12.552 -3.518 -2.663 1.00 0.00 N ATOM 157 CA VAL A 11 -11.481 -3.649 -3.647 1.00 0.00 C ATOM 158 C VAL A 11 -10.153 -3.970 -2.971 1.00 0.00 C ATOM 159 O VAL A 11 -9.582 -3.136 -2.268 1.00 0.00 O ATOM 160 CB VAL A 11 -11.299 -2.371 -4.506 1.00 0.00 C ATOM 161 CG1 VAL A 11 -12.080 -2.476 -5.807 1.00 0.00 C ATOM 162 CG2 VAL A 11 -11.699 -1.119 -3.735 1.00 0.00 C ATOM 0 H VAL A 11 -12.265 -3.089 -1.783 1.00 0.00 H new ATOM 0 HA VAL A 11 -11.778 -4.468 -4.303 1.00 0.00 H new ATOM 0 HB VAL A 11 -10.240 -2.286 -4.749 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -11.936 -1.568 -6.392 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -11.724 -3.334 -6.377 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -13.140 -2.601 -5.586 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -11.559 -0.242 -4.367 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -12.746 -1.191 -3.442 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -11.078 -1.027 -2.844 1.00 0.00 H new ATOM 172 N CYS A 12 -9.656 -5.176 -3.187 1.00 0.00 N ATOM 173 CA CYS A 12 -8.389 -5.589 -2.600 1.00 0.00 C ATOM 174 C CYS A 12 -7.234 -5.174 -3.503 1.00 0.00 C ATOM 175 O CYS A 12 -7.326 -5.282 -4.730 1.00 0.00 O ATOM 176 CB CYS A 12 -8.369 -7.102 -2.370 1.00 0.00 C ATOM 177 SG CYS A 12 -8.714 -7.587 -0.648 1.00 0.00 S ATOM 0 H CYS A 12 -10.108 -5.886 -3.763 1.00 0.00 H new ATOM 0 HA CYS A 12 -8.276 -5.095 -1.635 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.105 -7.570 -3.024 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.393 -7.491 -2.659 1.00 0.00 H new ATOM 182 N ARG A 13 -6.156 -4.687 -2.901 1.00 0.00 N ATOM 183 CA ARG A 13 -4.991 -4.248 -3.655 1.00 0.00 C ATOM 184 C ARG A 13 -3.750 -4.232 -2.772 1.00 0.00 C ATOM 185 O ARG A 13 -3.720 -3.567 -1.737 1.00 0.00 O ATOM 186 CB ARG A 13 -5.230 -2.853 -4.243 1.00 0.00 C ATOM 187 CG ARG A 13 -4.630 -2.664 -5.628 1.00 0.00 C ATOM 188 CD ARG A 13 -5.172 -3.688 -6.614 1.00 0.00 C ATOM 189 NE ARG A 13 -5.914 -3.060 -7.708 1.00 0.00 N ATOM 190 CZ ARG A 13 -7.225 -3.209 -7.907 1.00 0.00 C ATOM 191 NH1 ARG A 13 -7.949 -3.959 -7.080 1.00 0.00 N ATOM 192 NH2 ARG A 13 -7.815 -2.603 -8.933 1.00 0.00 N ATOM 0 H ARG A 13 -6.065 -4.586 -1.890 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.829 -4.954 -4.469 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -6.303 -2.668 -4.293 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.809 -2.107 -3.569 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.851 -1.659 -5.987 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.545 -2.751 -5.571 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.346 -4.269 -7.024 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.823 -4.387 -6.089 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.396 -2.471 -8.360 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.502 -4.423 -6.289 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.951 -4.070 -7.237 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.265 -2.024 -9.568 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.817 -2.717 -9.085 1.00 0.00 H new ATOM 206 N CYS A 14 -2.729 -4.961 -3.187 1.00 0.00 N ATOM 207 CA CYS A 14 -1.481 -5.026 -2.443 1.00 0.00 C ATOM 208 C CYS A 14 -0.398 -4.263 -3.190 1.00 0.00 C ATOM 209 O CYS A 14 -0.438 -4.168 -4.417 1.00 0.00 O ATOM 210 CB CYS A 14 -1.056 -6.482 -2.232 1.00 0.00 C ATOM 211 SG CYS A 14 -2.446 -7.638 -1.977 1.00 0.00 S ATOM 0 H CYS A 14 -2.739 -5.520 -4.040 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.630 -4.569 -1.465 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.480 -6.810 -3.097 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.392 -6.534 -1.369 1.00 0.00 H new ATOM 216 N ILE A 15 0.562 -3.715 -2.457 1.00 0.00 N ATOM 217 CA ILE A 15 1.644 -2.960 -3.069 1.00 0.00 C ATOM 218 C ILE A 15 2.997 -3.404 -2.521 1.00 0.00 C ATOM 219 O ILE A 15 3.072 -4.037 -1.464 1.00 0.00 O ATOM 220 CB ILE A 15 1.485 -1.440 -2.843 1.00 0.00 C ATOM 221 CG1 ILE A 15 0.944 -1.157 -1.439 1.00 0.00 C ATOM 222 CG2 ILE A 15 0.571 -0.837 -3.899 1.00 0.00 C ATOM 223 CD1 ILE A 15 1.650 -0.015 -0.741 1.00 0.00 C ATOM 0 H ILE A 15 0.613 -3.780 -1.440 1.00 0.00 H new ATOM 0 HA ILE A 15 1.598 -3.161 -4.139 1.00 0.00 H new ATOM 0 HB ILE A 15 2.467 -0.975 -2.931 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.120 -0.929 -1.507 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.039 -2.058 -0.833 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.470 0.234 -3.724 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.997 -1.005 -4.888 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.411 -1.308 -3.842 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.216 0.131 0.248 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.710 -0.249 -0.642 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.533 0.897 -1.326 1.00 0.00 H new ATOM 235 N CYS A 16 4.062 -3.064 -3.233 1.00 0.00 N ATOM 236 CA CYS A 16 5.402 -3.425 -2.810 1.00 0.00 C ATOM 237 C CYS A 16 6.300 -2.198 -2.791 1.00 0.00 C ATOM 238 O CYS A 16 6.177 -1.311 -3.634 1.00 0.00 O ATOM 239 CB CYS A 16 5.984 -4.496 -3.736 1.00 0.00 C ATOM 240 SG CYS A 16 6.038 -6.160 -2.995 1.00 0.00 S ATOM 0 H CYS A 16 4.021 -2.538 -4.106 1.00 0.00 H new ATOM 0 HA CYS A 16 5.348 -3.832 -1.800 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.391 -4.535 -4.649 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.994 -4.204 -4.024 1.00 0.00 H new ATOM 245 N THR A 17 7.197 -2.154 -1.821 1.00 0.00 N ATOM 246 CA THR A 17 8.120 -1.045 -1.672 1.00 0.00 C ATOM 247 C THR A 17 9.506 -1.594 -1.348 1.00 0.00 C ATOM 248 O THR A 17 9.610 -2.609 -0.663 1.00 0.00 O ATOM 249 CB THR A 17 7.648 -0.093 -0.545 1.00 0.00 C ATOM 250 OG1 THR A 17 6.629 -0.736 0.235 1.00 0.00 O ATOM 251 CG2 THR A 17 7.098 1.206 -1.120 1.00 0.00 C ATOM 0 H THR A 17 7.305 -2.884 -1.117 1.00 0.00 H new ATOM 0 HA THR A 17 8.156 -0.478 -2.602 1.00 0.00 H new ATOM 0 HB THR A 17 8.506 0.142 0.084 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.015 -1.502 0.709 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.774 1.855 -0.307 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.876 1.707 -1.696 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.250 0.986 -1.769 1.00 0.00 H new ATOM 259 N ARG A 18 10.560 -0.948 -1.848 1.00 0.00 N ATOM 260 CA ARG A 18 11.926 -1.406 -1.596 1.00 0.00 C ATOM 261 C ARG A 18 12.246 -1.347 -0.101 1.00 0.00 C ATOM 262 O ARG A 18 12.766 -0.349 0.392 1.00 0.00 O ATOM 263 CB ARG A 18 12.925 -0.552 -2.381 1.00 0.00 C ATOM 264 CG ARG A 18 13.373 -1.181 -3.690 1.00 0.00 C ATOM 265 CD ARG A 18 13.976 -0.146 -4.627 1.00 0.00 C ATOM 266 NE ARG A 18 13.085 0.168 -5.746 1.00 0.00 N ATOM 267 CZ ARG A 18 12.813 1.407 -6.161 1.00 0.00 C ATOM 268 NH1 ARG A 18 13.371 2.452 -5.553 1.00 0.00 N ATOM 269 NH2 ARG A 18 11.988 1.602 -7.185 1.00 0.00 N ATOM 0 H ARG A 18 10.495 -0.111 -2.427 1.00 0.00 H new ATOM 0 HA ARG A 18 12.008 -2.441 -1.928 1.00 0.00 H new ATOM 0 HB2 ARG A 18 12.474 0.418 -2.590 1.00 0.00 H new ATOM 0 HB3 ARG A 18 13.801 -0.369 -1.758 1.00 0.00 H new ATOM 0 HG2 ARG A 18 14.106 -1.962 -3.488 1.00 0.00 H new ATOM 0 HG3 ARG A 18 12.522 -1.661 -4.175 1.00 0.00 H new ATOM 0 HD2 ARG A 18 14.192 0.765 -4.069 1.00 0.00 H new ATOM 0 HD3 ARG A 18 14.926 -0.516 -5.013 1.00 0.00 H new ATOM 0 HE ARG A 18 12.645 -0.609 -6.239 1.00 0.00 H new ATOM 0 HH11 ARG A 18 14.007 2.306 -4.769 1.00 0.00 H new ATOM 0 HH12 ARG A 18 13.162 3.398 -5.871 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.561 0.804 -7.655 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.782 2.550 -7.500 1.00 0.00 H new TER 283 ARG A 18