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= -0.962 (180deg=-0.962) USER MOD Single : A 17 THR OG1 : rot 56:sc= 0.73 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.901 -3.567 -0.008 1.00 0.00 N ATOM 2 CA GLY A 1 12.146 -3.031 1.313 1.00 0.00 C ATOM 3 C GLY A 1 10.904 -3.062 2.187 1.00 0.00 C ATOM 4 O GLY A 1 11.005 -3.113 3.411 1.00 0.00 O ATOM 0 H2 GLY A 1 12.777 -3.525 -0.568 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.940 -3.603 1.793 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.501 -2.004 1.226 1.00 0.00 H new ATOM 8 N PHE A 2 9.725 -3.037 1.561 1.00 0.00 N ATOM 9 CA PHE A 2 8.469 -3.064 2.305 1.00 0.00 C ATOM 10 C PHE A 2 7.301 -3.492 1.402 1.00 0.00 C ATOM 11 O PHE A 2 7.219 -3.073 0.245 1.00 0.00 O ATOM 12 CB PHE A 2 8.179 -1.682 2.902 1.00 0.00 C ATOM 13 CG PHE A 2 6.950 -1.640 3.767 1.00 0.00 C ATOM 14 CD1 PHE A 2 6.915 -2.314 4.978 1.00 0.00 C ATOM 15 CD2 PHE A 2 5.830 -0.927 3.368 1.00 0.00 C ATOM 16 CE1 PHE A 2 5.785 -2.278 5.774 1.00 0.00 C ATOM 17 CE2 PHE A 2 4.699 -0.889 4.159 1.00 0.00 C ATOM 18 CZ PHE A 2 4.676 -1.565 5.364 1.00 0.00 C ATOM 0 H PHE A 2 9.616 -2.998 0.548 1.00 0.00 H new ATOM 0 HA PHE A 2 8.570 -3.793 3.109 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.038 -1.364 3.492 1.00 0.00 H new ATOM 0 HB3 PHE A 2 8.066 -0.963 2.091 1.00 0.00 H new ATOM 0 HD1 PHE A 2 7.780 -2.873 5.303 1.00 0.00 H new ATOM 0 HD2 PHE A 2 5.842 -0.395 2.428 1.00 0.00 H new ATOM 0 HE1 PHE A 2 5.770 -2.807 6.715 1.00 0.00 H new ATOM 0 HE2 PHE A 2 3.832 -0.331 3.836 1.00 0.00 H new ATOM 0 HZ PHE A 2 3.792 -1.536 5.984 1.00 0.00 H new ATOM 28 N CYS A 3 6.386 -4.303 1.935 1.00 0.00 N ATOM 29 CA CYS A 3 5.227 -4.756 1.181 1.00 0.00 C ATOM 30 C CYS A 3 3.972 -4.577 2.031 1.00 0.00 C ATOM 31 O CYS A 3 4.026 -4.722 3.255 1.00 0.00 O ATOM 32 CB CYS A 3 5.396 -6.224 0.774 1.00 0.00 C ATOM 33 SG CYS A 3 6.476 -6.474 -0.674 1.00 0.00 S ATOM 0 H CYS A 3 6.430 -4.658 2.890 1.00 0.00 H new ATOM 0 HA CYS A 3 5.132 -4.162 0.272 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.804 -6.780 1.618 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.414 -6.646 0.559 1.00 0.00 H new ATOM 38 N ARG A 4 2.853 -4.244 1.402 1.00 0.00 N ATOM 39 CA ARG A 4 1.616 -4.036 2.140 1.00 0.00 C ATOM 40 C ARG A 4 0.400 -4.425 1.311 1.00 0.00 C ATOM 41 O ARG A 4 0.195 -3.916 0.210 1.00 0.00 O ATOM 42 CB ARG A 4 1.503 -2.571 2.575 1.00 0.00 C ATOM 43 CG ARG A 4 0.376 -2.310 3.562 1.00 0.00 C ATOM 44 CD ARG A 4 0.894 -1.687 4.848 1.00 0.00 C ATOM 45 NE ARG A 4 0.998 -2.667 5.932 1.00 0.00 N ATOM 46 CZ ARG A 4 0.070 -2.840 6.875 1.00 0.00 C ATOM 47 NH1 ARG A 4 -1.033 -2.096 6.873 1.00 0.00 N ATOM 48 NH2 ARG A 4 0.248 -3.756 7.823 1.00 0.00 N ATOM 0 H ARG A 4 2.776 -4.113 0.393 1.00 0.00 H new ATOM 0 HA ARG A 4 1.642 -4.676 3.022 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.446 -2.261 3.025 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.352 -1.950 1.692 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -0.361 -1.648 3.107 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -0.134 -3.246 3.790 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.873 -1.243 4.667 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.229 -0.879 5.153 1.00 0.00 H new ATOM 0 HE ARG A 4 1.832 -3.254 5.968 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -1.171 -1.391 6.149 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -1.740 -2.231 7.595 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.094 -4.326 7.829 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.461 -3.888 8.544 1.00 0.00 H new ATOM 62 N CYS A 5 -0.411 -5.317 1.854 1.00 0.00 N ATOM 63 CA CYS A 5 -1.618 -5.761 1.177 1.00 0.00 C ATOM 64 C CYS A 5 -2.827 -5.029 1.743 1.00 0.00 C ATOM 65 O CYS A 5 -3.475 -5.503 2.677 1.00 0.00 O ATOM 66 CB CYS A 5 -1.799 -7.274 1.322 1.00 0.00 C ATOM 67 SG CYS A 5 -1.602 -8.196 -0.237 1.00 0.00 S ATOM 0 H CYS A 5 -0.255 -5.749 2.765 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.525 -5.531 0.116 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.077 -7.648 2.047 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.791 -7.474 1.728 1.00 0.00 H new ATOM 72 N LEU A 6 -3.119 -3.863 1.184 1.00 0.00 N ATOM 73 CA LEU A 6 -4.245 -3.059 1.636 1.00 0.00 C ATOM 74 C LEU A 6 -5.539 -3.552 1.001 1.00 0.00 C ATOM 75 O LEU A 6 -6.108 -2.898 0.126 1.00 0.00 O ATOM 76 CB LEU A 6 -4.018 -1.584 1.296 1.00 0.00 C ATOM 77 CG LEU A 6 -2.789 -0.948 1.948 1.00 0.00 C ATOM 78 CD1 LEU A 6 -1.841 -0.408 0.889 1.00 0.00 C ATOM 79 CD2 LEU A 6 -3.209 0.158 2.903 1.00 0.00 C ATOM 0 H LEU A 6 -2.590 -3.452 0.415 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.328 -3.159 2.718 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.927 -1.487 0.214 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.901 -1.019 1.594 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.264 -1.715 2.517 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.973 0.040 1.372 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.516 -1.223 0.242 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.354 0.346 0.292 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.323 0.601 3.359 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.756 0.924 2.354 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.849 -0.257 3.682 1.00 0.00 H new ATOM 91 N CYS A 7 -5.992 -4.715 1.436 1.00 0.00 N ATOM 92 CA CYS A 7 -7.208 -5.296 0.902 1.00 0.00 C ATOM 93 C CYS A 7 -8.439 -4.714 1.580 1.00 0.00 C ATOM 94 O CYS A 7 -8.661 -4.897 2.776 1.00 0.00 O ATOM 95 CB CYS A 7 -7.198 -6.815 1.050 1.00 0.00 C ATOM 96 SG CYS A 7 -6.444 -7.687 -0.361 1.00 0.00 S ATOM 0 H CYS A 7 -5.535 -5.274 2.157 1.00 0.00 H new ATOM 0 HA CYS A 7 -7.250 -5.049 -0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.657 -7.078 1.959 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.223 -7.165 1.176 1.00 0.00 H new ATOM 101 N ARG A 8 -9.241 -4.023 0.794 1.00 0.00 N ATOM 102 CA ARG A 8 -10.466 -3.418 1.273 1.00 0.00 C ATOM 103 C ARG A 8 -11.638 -4.236 0.760 1.00 0.00 C ATOM 104 O ARG A 8 -11.500 -4.923 -0.250 1.00 0.00 O ATOM 105 CB ARG A 8 -10.544 -1.954 0.803 1.00 0.00 C ATOM 106 CG ARG A 8 -10.967 -0.980 1.889 1.00 0.00 C ATOM 107 CD ARG A 8 -10.384 0.405 1.650 1.00 0.00 C ATOM 108 NE ARG A 8 -11.233 1.216 0.774 1.00 0.00 N ATOM 109 CZ ARG A 8 -10.762 2.044 -0.162 1.00 0.00 C ATOM 110 NH1 ARG A 8 -9.450 2.172 -0.340 1.00 0.00 N ATOM 111 NH2 ARG A 8 -11.604 2.744 -0.917 1.00 0.00 N ATOM 0 H ARG A 8 -9.060 -3.865 -0.197 1.00 0.00 H new ATOM 0 HA ARG A 8 -10.492 -3.412 2.363 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.569 -1.654 0.419 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -11.248 -1.886 -0.026 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -12.055 -0.918 1.921 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -10.640 -1.351 2.860 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -10.258 0.915 2.605 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -9.393 0.309 1.206 1.00 0.00 H new ATOM 0 HE ARG A 8 -12.244 1.144 0.886 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.802 1.637 0.239 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.092 2.805 -1.055 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -12.610 2.649 -0.781 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -11.243 3.376 -1.632 1.00 0.00 H new ATOM 125 N ARG A 9 -12.771 -4.196 1.463 1.00 0.00 N ATOM 126 CA ARG A 9 -13.949 -4.968 1.066 1.00 0.00 C ATOM 127 C ARG A 9 -14.490 -4.494 -0.281 1.00 0.00 C ATOM 128 O ARG A 9 -15.457 -3.737 -0.344 1.00 0.00 O ATOM 129 CB ARG A 9 -15.043 -4.878 2.137 1.00 0.00 C ATOM 130 CG ARG A 9 -14.586 -5.324 3.516 1.00 0.00 C ATOM 131 CD ARG A 9 -15.541 -4.855 4.603 1.00 0.00 C ATOM 132 NE ARG A 9 -14.827 -4.395 5.795 1.00 0.00 N ATOM 133 CZ ARG A 9 -15.155 -3.303 6.489 1.00 0.00 C ATOM 134 NH1 ARG A 9 -16.194 -2.561 6.116 1.00 0.00 N ATOM 135 NH2 ARG A 9 -14.443 -2.956 7.557 1.00 0.00 N ATOM 0 H ARG A 9 -12.898 -3.639 2.308 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.644 -6.009 0.964 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -15.397 -3.849 2.197 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -15.891 -5.490 1.830 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.512 -6.411 3.541 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.588 -4.932 3.714 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -16.162 -4.046 4.217 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -16.212 -5.670 4.874 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.029 -4.943 6.115 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.742 -2.826 5.298 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -16.442 -1.727 6.648 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.647 -3.524 7.846 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -14.693 -2.122 8.088 1.00 0.00 H new ATOM 149 N GLY A 10 -13.842 -4.938 -1.347 1.00 0.00 N ATOM 150 CA GLY A 10 -14.244 -4.563 -2.688 1.00 0.00 C ATOM 151 C GLY A 10 -13.056 -4.210 -3.570 1.00 0.00 C ATOM 152 O GLY A 10 -13.119 -4.359 -4.789 1.00 0.00 O ATOM 0 H GLY A 10 -13.034 -5.560 -1.306 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -14.799 -5.384 -3.141 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -14.921 -3.711 -2.637 1.00 0.00 H new ATOM 156 N VAL A 11 -11.962 -3.753 -2.958 1.00 0.00 N ATOM 157 CA VAL A 11 -10.759 -3.392 -3.707 1.00 0.00 C ATOM 158 C VAL A 11 -9.495 -3.771 -2.940 1.00 0.00 C ATOM 159 O VAL A 11 -9.213 -3.219 -1.877 1.00 0.00 O ATOM 160 CB VAL A 11 -10.696 -1.881 -4.043 1.00 0.00 C ATOM 161 CG1 VAL A 11 -11.314 -1.606 -5.405 1.00 0.00 C ATOM 162 CG2 VAL A 11 -11.370 -1.041 -2.964 1.00 0.00 C ATOM 0 H VAL A 11 -11.885 -3.625 -1.949 1.00 0.00 H new ATOM 0 HA VAL A 11 -10.813 -3.953 -4.640 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.645 -1.593 -4.077 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -11.259 -0.539 -5.621 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -10.769 -2.159 -6.170 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -12.357 -1.922 -5.402 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -11.307 0.014 -3.232 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -12.417 -1.332 -2.877 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -10.868 -1.203 -2.010 1.00 0.00 H new ATOM 172 N CYS A 12 -8.735 -4.708 -3.485 1.00 0.00 N ATOM 173 CA CYS A 12 -7.500 -5.149 -2.852 1.00 0.00 C ATOM 174 C CYS A 12 -6.316 -4.349 -3.387 1.00 0.00 C ATOM 175 O CYS A 12 -5.859 -4.564 -4.512 1.00 0.00 O ATOM 176 CB CYS A 12 -7.280 -6.645 -3.090 1.00 0.00 C ATOM 177 SG CYS A 12 -7.919 -7.711 -1.758 1.00 0.00 S ATOM 0 H CYS A 12 -8.951 -5.178 -4.364 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.582 -4.978 -1.779 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.758 -6.927 -4.028 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.212 -6.830 -3.209 1.00 0.00 H new ATOM 182 N ARG A 13 -5.819 -3.419 -2.585 1.00 0.00 N ATOM 183 CA ARG A 13 -4.696 -2.593 -2.991 1.00 0.00 C ATOM 184 C ARG A 13 -3.387 -3.157 -2.452 1.00 0.00 C ATOM 185 O ARG A 13 -2.727 -2.548 -1.612 1.00 0.00 O ATOM 186 CB ARG A 13 -4.890 -1.147 -2.529 1.00 0.00 C ATOM 187 CG ARG A 13 -4.304 -0.113 -3.484 1.00 0.00 C ATOM 188 CD ARG A 13 -4.414 -0.555 -4.939 1.00 0.00 C ATOM 189 NE ARG A 13 -3.100 -0.779 -5.545 1.00 0.00 N ATOM 190 CZ ARG A 13 -2.707 -1.938 -6.079 1.00 0.00 C ATOM 191 NH1 ARG A 13 -3.535 -2.980 -6.107 1.00 0.00 N ATOM 192 NH2 ARG A 13 -1.486 -2.054 -6.593 1.00 0.00 N ATOM 0 H ARG A 13 -6.176 -3.219 -1.651 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.648 -2.600 -4.080 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.956 -0.954 -2.408 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.431 -1.024 -1.548 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.822 0.837 -3.353 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.257 0.059 -3.235 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.001 -1.472 -4.996 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.951 0.203 -5.509 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.442 0.001 -5.560 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.475 -2.895 -5.719 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.230 -3.863 -6.516 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.849 -1.257 -6.579 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.186 -2.940 -7.001 1.00 0.00 H new ATOM 206 N CYS A 14 -3.017 -4.324 -2.947 1.00 0.00 N ATOM 207 CA CYS A 14 -1.785 -4.969 -2.529 1.00 0.00 C ATOM 208 C CYS A 14 -0.609 -4.411 -3.320 1.00 0.00 C ATOM 209 O CYS A 14 -0.636 -4.384 -4.552 1.00 0.00 O ATOM 210 CB CYS A 14 -1.883 -6.483 -2.724 1.00 0.00 C ATOM 211 SG CYS A 14 -2.934 -7.318 -1.492 1.00 0.00 S ATOM 0 H CYS A 14 -3.553 -4.846 -3.640 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.626 -4.766 -1.470 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.276 -6.687 -3.720 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.881 -6.911 -2.683 1.00 0.00 H new ATOM 216 N ILE A 15 0.413 -3.955 -2.609 1.00 0.00 N ATOM 217 CA ILE A 15 1.596 -3.392 -3.244 1.00 0.00 C ATOM 218 C ILE A 15 2.861 -4.032 -2.676 1.00 0.00 C ATOM 219 O ILE A 15 2.842 -4.570 -1.566 1.00 0.00 O ATOM 220 CB ILE A 15 1.681 -1.860 -3.054 1.00 0.00 C ATOM 221 CG1 ILE A 15 1.149 -1.452 -1.678 1.00 0.00 C ATOM 222 CG2 ILE A 15 0.919 -1.143 -4.156 1.00 0.00 C ATOM 223 CD1 ILE A 15 2.189 -0.796 -0.796 1.00 0.00 C ATOM 0 H ILE A 15 0.446 -3.964 -1.590 1.00 0.00 H new ATOM 0 HA ILE A 15 1.515 -3.604 -4.310 1.00 0.00 H new ATOM 0 HB ILE A 15 2.729 -1.567 -3.113 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.312 -0.766 -1.810 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.760 -2.335 -1.172 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.990 -0.066 -4.006 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.348 -1.403 -5.124 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.128 -1.445 -4.130 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.740 -0.534 0.162 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.016 -1.487 -0.633 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.561 0.106 -1.281 1.00 0.00 H new ATOM 235 N CYS A 16 3.953 -3.968 -3.429 1.00 0.00 N ATOM 236 CA CYS A 16 5.214 -4.539 -2.988 1.00 0.00 C ATOM 237 C CYS A 16 6.379 -3.724 -3.527 1.00 0.00 C ATOM 238 O CYS A 16 6.485 -3.486 -4.730 1.00 0.00 O ATOM 239 CB CYS A 16 5.333 -5.995 -3.445 1.00 0.00 C ATOM 240 SG CYS A 16 5.224 -7.211 -2.091 1.00 0.00 S ATOM 0 H CYS A 16 3.988 -3.526 -4.347 1.00 0.00 H new ATOM 0 HA CYS A 16 5.241 -4.514 -1.899 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.546 -6.203 -4.170 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.284 -6.126 -3.961 1.00 0.00 H new ATOM 245 N THR A 17 7.246 -3.297 -2.627 1.00 0.00 N ATOM 246 CA THR A 17 8.408 -2.507 -2.984 1.00 0.00 C ATOM 247 C THR A 17 9.639 -3.102 -2.310 1.00 0.00 C ATOM 248 O THR A 17 9.539 -3.597 -1.192 1.00 0.00 O ATOM 249 CB THR A 17 8.221 -1.038 -2.537 1.00 0.00 C ATOM 250 OG1 THR A 17 7.079 -0.936 -1.673 1.00 0.00 O ATOM 251 CG2 THR A 17 8.029 -0.117 -3.736 1.00 0.00 C ATOM 0 H THR A 17 7.164 -3.489 -1.629 1.00 0.00 H new ATOM 0 HA THR A 17 8.535 -2.523 -4.066 1.00 0.00 H new ATOM 0 HB THR A 17 9.121 -0.730 -2.004 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.184 -1.552 -0.918 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.900 0.909 -3.390 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.904 -0.174 -4.383 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.145 -0.425 -4.294 1.00 0.00 H new ATOM 259 N ARG A 18 10.789 -3.079 -2.989 1.00 0.00 N ATOM 260 CA ARG A 18 12.020 -3.638 -2.427 1.00 0.00 C ATOM 261 C ARG A 18 12.369 -2.968 -1.095 1.00 0.00 C ATOM 262 O ARG A 18 13.034 -1.927 -1.063 1.00 0.00 O ATOM 263 CB ARG A 18 13.187 -3.486 -3.413 1.00 0.00 C ATOM 264 CG ARG A 18 13.077 -2.273 -4.325 1.00 0.00 C ATOM 265 CD ARG A 18 14.351 -1.445 -4.309 1.00 0.00 C ATOM 266 NE ARG A 18 14.504 -0.701 -3.060 1.00 0.00 N ATOM 267 CZ ARG A 18 15.193 0.434 -2.942 1.00 0.00 C ATOM 268 NH1 ARG A 18 15.793 0.968 -4.004 1.00 0.00 N ATOM 269 NH2 ARG A 18 15.280 1.036 -1.761 1.00 0.00 N ATOM 0 H ARG A 18 10.893 -2.682 -3.923 1.00 0.00 H new ATOM 0 HA ARG A 18 11.850 -4.699 -2.246 1.00 0.00 H new ATOM 0 HB2 ARG A 18 14.118 -3.420 -2.850 1.00 0.00 H new ATOM 0 HB3 ARG A 18 13.249 -4.384 -4.027 1.00 0.00 H new ATOM 0 HG2 ARG A 18 12.868 -2.600 -5.343 1.00 0.00 H new ATOM 0 HG3 ARG A 18 12.236 -1.655 -4.010 1.00 0.00 H new ATOM 0 HD2 ARG A 18 15.211 -2.100 -4.449 1.00 0.00 H new ATOM 0 HD3 ARG A 18 14.341 -0.748 -5.147 1.00 0.00 H new ATOM 0 HE ARG A 18 14.054 -1.075 -2.224 1.00 0.00 H new ATOM 0 HH11 ARG A 18 15.726 0.508 -4.912 1.00 0.00 H new ATOM 0 HH12 ARG A 18 16.319 1.837 -3.909 1.00 0.00 H new ATOM 0 HH21 ARG A 18 14.820 0.630 -0.946 1.00 0.00 H new ATOM 0 HH22 ARG A 18 15.807 1.905 -1.669 1.00 0.00 H new TER 283 ARG A 18