USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=0 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= -0.082 (180deg=-0.082) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.719 -1.921 0.147 1.00 0.00 N ATOM 2 CA GLY A 1 -13.770 -3.016 -0.790 1.00 0.00 C ATOM 3 C GLY A 1 -12.607 -3.024 -1.760 1.00 0.00 C ATOM 4 O GLY A 1 -12.348 -4.034 -2.409 1.00 0.00 O ATOM 0 H2 GLY A 1 -14.540 -1.970 0.783 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.782 -3.957 -0.240 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.703 -2.963 -1.351 1.00 0.00 H new ATOM 8 N ILE A 2 -11.906 -1.917 -1.857 1.00 0.00 N ATOM 9 CA ILE A 2 -10.807 -1.767 -2.783 1.00 0.00 C ATOM 10 C ILE A 2 -9.586 -1.333 -1.988 1.00 0.00 C ATOM 11 O ILE A 2 -9.717 -0.624 -0.984 1.00 0.00 O ATOM 12 CB ILE A 2 -11.125 -0.679 -3.862 1.00 0.00 C ATOM 13 CG1 ILE A 2 -12.479 -0.959 -4.543 1.00 0.00 C ATOM 14 CG2 ILE A 2 -10.009 -0.603 -4.911 1.00 0.00 C ATOM 15 CD1 ILE A 2 -12.899 0.095 -5.551 1.00 0.00 C ATOM 0 H ILE A 2 -12.085 -1.088 -1.290 1.00 0.00 H new ATOM 0 HA ILE A 2 -10.634 -2.714 -3.295 1.00 0.00 H new ATOM 0 HB ILE A 2 -11.186 0.284 -3.354 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -12.427 -1.925 -5.045 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -13.249 -1.039 -3.776 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -10.255 0.161 -5.649 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -9.068 -0.347 -4.424 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -9.910 -1.568 -5.407 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -13.862 -0.178 -5.983 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -12.986 1.061 -5.053 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -12.152 0.161 -6.342 1.00 0.00 H new ATOM 27 N CYS A 3 -8.432 -1.768 -2.389 1.00 0.00 N ATOM 28 CA CYS A 3 -7.230 -1.392 -1.712 1.00 0.00 C ATOM 29 C CYS A 3 -6.306 -0.635 -2.627 1.00 0.00 C ATOM 30 O CYS A 3 -6.339 -0.801 -3.854 1.00 0.00 O ATOM 31 CB CYS A 3 -6.526 -2.596 -1.110 1.00 0.00 C ATOM 32 SG CYS A 3 -7.536 -3.551 0.081 1.00 0.00 S ATOM 0 H CYS A 3 -8.297 -2.388 -3.187 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.513 -0.731 -0.893 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.215 -3.260 -1.917 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.620 -2.257 -0.608 1.00 0.00 H new ATOM 37 N ARG A 4 -5.515 0.207 -2.040 1.00 0.00 N ATOM 38 CA ARG A 4 -4.559 1.018 -2.744 1.00 0.00 C ATOM 39 C ARG A 4 -3.193 0.773 -2.125 1.00 0.00 C ATOM 40 O ARG A 4 -3.009 0.969 -0.921 1.00 0.00 O ATOM 41 CB ARG A 4 -4.936 2.497 -2.622 1.00 0.00 C ATOM 42 CG ARG A 4 -6.330 2.824 -3.145 1.00 0.00 C ATOM 43 CD ARG A 4 -6.695 4.280 -2.909 1.00 0.00 C ATOM 44 NE ARG A 4 -6.625 4.643 -1.487 1.00 0.00 N ATOM 45 CZ ARG A 4 -7.647 5.120 -0.754 1.00 0.00 C ATOM 46 NH1 ARG A 4 -8.867 5.235 -1.277 1.00 0.00 N ATOM 47 NH2 ARG A 4 -7.441 5.471 0.504 1.00 0.00 N ATOM 0 H ARG A 4 -5.512 0.357 -1.031 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.546 0.757 -3.802 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.873 2.793 -1.575 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.205 3.094 -3.167 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.378 2.606 -4.212 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.062 2.182 -2.655 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.021 4.919 -3.480 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.703 4.466 -3.281 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.728 4.523 -1.017 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.035 4.960 -2.245 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -9.633 5.598 -0.710 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.511 5.379 0.913 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.212 5.833 1.065 1.00 0.00 H new ATOM 61 N CYS A 5 -2.266 0.319 -2.914 1.00 0.00 N ATOM 62 CA CYS A 5 -0.972 -0.017 -2.434 1.00 0.00 C ATOM 63 C CYS A 5 0.108 0.826 -3.069 1.00 0.00 C ATOM 64 O CYS A 5 0.264 0.850 -4.300 1.00 0.00 O ATOM 65 CB CYS A 5 -0.698 -1.483 -2.693 1.00 0.00 C ATOM 66 SG CYS A 5 -1.743 -2.633 -1.741 1.00 0.00 S ATOM 0 H CYS A 5 -2.394 0.173 -3.915 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.955 0.183 -1.363 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.837 -1.682 -3.756 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.348 -1.689 -2.464 1.00 0.00 H new ATOM 71 N ILE A 6 0.829 1.529 -2.246 1.00 0.00 N ATOM 72 CA ILE A 6 1.964 2.250 -2.680 1.00 0.00 C ATOM 73 C ILE A 6 3.184 1.440 -2.313 1.00 0.00 C ATOM 74 O ILE A 6 3.233 0.839 -1.229 1.00 0.00 O ATOM 75 CB ILE A 6 2.049 3.693 -2.105 1.00 0.00 C ATOM 76 CG1 ILE A 6 2.033 3.690 -0.565 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.919 4.548 -2.663 1.00 0.00 C ATOM 78 CD1 ILE A 6 2.171 5.062 0.066 1.00 0.00 C ATOM 0 H ILE A 6 0.635 1.612 -1.248 1.00 0.00 H new ATOM 0 HA ILE A 6 1.894 2.390 -3.759 1.00 0.00 H new ATOM 0 HB ILE A 6 3.000 4.127 -2.416 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.101 3.239 -0.224 1.00 0.00 H new ATOM 0 HG13 ILE A 6 2.844 3.056 -0.207 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.989 5.556 -2.253 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.998 4.592 -3.749 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.040 4.110 -2.386 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.150 4.967 1.152 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.116 5.510 -0.241 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.346 5.696 -0.259 1.00 0.00 H new ATOM 90 N CYS A 7 4.118 1.360 -3.200 1.00 0.00 N ATOM 91 CA CYS A 7 5.284 0.563 -2.991 1.00 0.00 C ATOM 92 C CYS A 7 6.486 1.214 -3.596 1.00 0.00 C ATOM 93 O CYS A 7 6.381 1.936 -4.597 1.00 0.00 O ATOM 94 CB CYS A 7 5.122 -0.820 -3.635 1.00 0.00 C ATOM 95 SG CYS A 7 3.910 -1.940 -2.863 1.00 0.00 S ATOM 0 H CYS A 7 4.096 1.847 -4.096 1.00 0.00 H new ATOM 0 HA CYS A 7 5.415 0.461 -1.914 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.840 -0.679 -4.678 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.094 -1.314 -3.631 1.00 0.00 H new ATOM 100 N GLY A 8 7.615 0.985 -2.988 1.00 0.00 N ATOM 101 CA GLY A 8 8.845 1.360 -3.585 1.00 0.00 C ATOM 102 C GLY A 8 9.378 0.154 -4.278 1.00 0.00 C ATOM 103 O GLY A 8 8.669 -0.459 -5.089 1.00 0.00 O ATOM 0 H GLY A 8 7.699 0.538 -2.075 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.698 2.177 -4.291 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.548 1.714 -2.831 1.00 0.00 H new ATOM 107 N ARG A 9 10.565 -0.246 -3.957 1.00 0.00 N ATOM 108 CA ARG A 9 11.089 -1.458 -4.504 1.00 0.00 C ATOM 109 C ARG A 9 11.276 -2.482 -3.411 1.00 0.00 C ATOM 110 O ARG A 9 11.769 -3.579 -3.647 1.00 0.00 O ATOM 111 CB ARG A 9 12.389 -1.216 -5.235 1.00 0.00 C ATOM 112 CG ARG A 9 12.257 -0.295 -6.430 1.00 0.00 C ATOM 113 CD ARG A 9 13.506 -0.316 -7.269 1.00 0.00 C ATOM 114 NE ARG A 9 13.733 -1.639 -7.861 1.00 0.00 N ATOM 115 CZ ARG A 9 14.639 -1.910 -8.799 1.00 0.00 C ATOM 116 NH1 ARG A 9 15.410 -0.943 -9.287 1.00 0.00 N ATOM 117 NH2 ARG A 9 14.772 -3.150 -9.245 1.00 0.00 N ATOM 0 H ARG A 9 11.191 0.247 -3.320 1.00 0.00 H new ATOM 0 HA ARG A 9 10.371 -1.841 -5.229 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.113 -0.791 -4.539 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.791 -2.173 -5.568 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.403 -0.599 -7.035 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.060 0.722 -6.090 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.427 0.429 -8.060 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.363 -0.039 -6.655 1.00 0.00 H new ATOM 0 HE ARG A 9 13.153 -2.410 -7.529 1.00 0.00 H new ATOM 0 HH11 ARG A 9 15.309 0.012 -8.943 1.00 0.00 H new ATOM 0 HH12 ARG A 9 16.102 -1.156 -10.005 1.00 0.00 H new ATOM 0 HH21 ARG A 9 14.182 -3.893 -8.870 1.00 0.00 H new ATOM 0 HH22 ARG A 9 15.464 -3.362 -9.963 1.00 0.00 H new ATOM 131 N ARG A 10 10.858 -2.129 -2.221 1.00 0.00 N ATOM 132 CA ARG A 10 11.008 -2.990 -1.079 1.00 0.00 C ATOM 133 C ARG A 10 9.815 -2.889 -0.157 1.00 0.00 C ATOM 134 O ARG A 10 9.099 -3.855 0.073 1.00 0.00 O ATOM 135 CB ARG A 10 12.313 -2.644 -0.332 1.00 0.00 C ATOM 136 CG ARG A 10 12.548 -3.406 0.967 1.00 0.00 C ATOM 137 CD ARG A 10 12.709 -4.899 0.753 1.00 0.00 C ATOM 138 NE ARG A 10 12.933 -5.595 2.026 1.00 0.00 N ATOM 139 CZ ARG A 10 13.214 -6.896 2.156 1.00 0.00 C ATOM 140 NH1 ARG A 10 13.319 -7.672 1.080 1.00 0.00 N ATOM 141 NH2 ARG A 10 13.410 -7.411 3.366 1.00 0.00 N ATOM 0 H ARG A 10 10.405 -1.238 -2.019 1.00 0.00 H new ATOM 0 HA ARG A 10 11.064 -4.021 -1.427 1.00 0.00 H new ATOM 0 HB2 ARG A 10 13.154 -2.831 -1.000 1.00 0.00 H new ATOM 0 HB3 ARG A 10 12.313 -1.577 -0.112 1.00 0.00 H new ATOM 0 HG2 ARG A 10 13.441 -3.015 1.455 1.00 0.00 H new ATOM 0 HG3 ARG A 10 11.712 -3.229 1.643 1.00 0.00 H new ATOM 0 HD2 ARG A 10 11.818 -5.298 0.269 1.00 0.00 H new ATOM 0 HD3 ARG A 10 13.547 -5.085 0.081 1.00 0.00 H new ATOM 0 HE ARG A 10 12.869 -5.042 2.880 1.00 0.00 H new ATOM 0 HH11 ARG A 10 13.185 -7.275 0.150 1.00 0.00 H new ATOM 0 HH12 ARG A 10 13.534 -8.664 1.185 1.00 0.00 H new ATOM 0 HH21 ARG A 10 13.346 -6.814 4.191 1.00 0.00 H new ATOM 0 HH22 ARG A 10 13.625 -8.403 3.470 1.00 0.00 H new ATOM 155 N ILE A 11 9.621 -1.732 0.341 1.00 0.00 N ATOM 156 CA ILE A 11 8.602 -1.464 1.337 1.00 0.00 C ATOM 157 C ILE A 11 7.297 -1.050 0.651 1.00 0.00 C ATOM 158 O ILE A 11 7.313 -0.437 -0.441 1.00 0.00 O ATOM 159 CB ILE A 11 9.054 -0.323 2.306 1.00 0.00 C ATOM 160 CG1 ILE A 11 10.516 -0.525 2.745 1.00 0.00 C ATOM 161 CG2 ILE A 11 8.150 -0.283 3.542 1.00 0.00 C ATOM 162 CD1 ILE A 11 11.060 0.582 3.633 1.00 0.00 C ATOM 0 H ILE A 11 10.165 -0.911 0.078 1.00 0.00 H new ATOM 0 HA ILE A 11 8.446 -2.376 1.913 1.00 0.00 H new ATOM 0 HB ILE A 11 8.974 0.623 1.771 1.00 0.00 H new ATOM 0 HG12 ILE A 11 10.596 -1.473 3.276 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.143 -0.603 1.857 1.00 0.00 H new ATOM 0 HG21 ILE A 11 8.478 0.516 4.207 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.121 -0.100 3.234 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.208 -1.237 4.066 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.095 0.362 3.896 1.00 0.00 H new ATOM 0 HD12 ILE A 11 11.016 1.531 3.099 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.461 0.648 4.541 1.00 0.00 H new ATOM 174 N CYS A 12 6.191 -1.360 1.277 1.00 0.00 N ATOM 175 CA CYS A 12 4.880 -1.027 0.767 1.00 0.00 C ATOM 176 C CYS A 12 3.976 -0.517 1.862 1.00 0.00 C ATOM 177 O CYS A 12 4.280 -0.637 3.057 1.00 0.00 O ATOM 178 CB CYS A 12 4.200 -2.224 0.113 1.00 0.00 C ATOM 179 SG CYS A 12 4.992 -2.841 -1.403 1.00 0.00 S ATOM 0 H CYS A 12 6.172 -1.857 2.167 1.00 0.00 H new ATOM 0 HA CYS A 12 5.039 -0.248 0.021 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.159 -3.037 0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.170 -1.952 -0.120 1.00 0.00 H new ATOM 184 N ARG A 13 2.885 0.054 1.435 1.00 0.00 N ATOM 185 CA ARG A 13 1.810 0.539 2.274 1.00 0.00 C ATOM 186 C ARG A 13 0.516 0.337 1.540 1.00 0.00 C ATOM 187 O ARG A 13 0.303 0.915 0.471 1.00 0.00 O ATOM 188 CB ARG A 13 1.973 2.025 2.656 1.00 0.00 C ATOM 189 CG ARG A 13 2.933 2.290 3.800 1.00 0.00 C ATOM 190 CD ARG A 13 2.403 1.673 5.079 1.00 0.00 C ATOM 191 NE ARG A 13 3.268 1.906 6.225 1.00 0.00 N ATOM 192 CZ ARG A 13 3.161 1.252 7.391 1.00 0.00 C ATOM 193 NH1 ARG A 13 2.235 0.303 7.546 1.00 0.00 N ATOM 194 NH2 ARG A 13 3.979 1.547 8.393 1.00 0.00 N ATOM 0 H ARG A 13 2.706 0.204 0.442 1.00 0.00 H new ATOM 0 HA ARG A 13 1.825 -0.022 3.208 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.315 2.575 1.779 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.995 2.426 2.922 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.913 1.875 3.566 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.065 3.364 3.933 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.414 2.080 5.289 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.282 0.599 4.935 1.00 0.00 H new ATOM 0 HE ARG A 13 4.001 2.610 6.136 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.606 0.073 6.776 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.156 -0.193 8.434 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.688 2.271 8.276 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.898 1.050 9.280 1.00 0.00 H new ATOM 208 N CYS A 14 -0.306 -0.507 2.062 1.00 0.00 N ATOM 209 CA CYS A 14 -1.562 -0.795 1.476 1.00 0.00 C ATOM 210 C CYS A 14 -2.683 -0.257 2.317 1.00 0.00 C ATOM 211 O CYS A 14 -2.917 -0.722 3.434 1.00 0.00 O ATOM 212 CB CYS A 14 -1.713 -2.285 1.273 1.00 0.00 C ATOM 213 SG CYS A 14 -0.666 -2.981 -0.047 1.00 0.00 S ATOM 0 H CYS A 14 -0.118 -1.023 2.922 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.609 -0.304 0.504 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.479 -2.792 2.209 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.756 -2.503 1.044 1.00 0.00 H new ATOM 218 N ILE A 15 -3.350 0.729 1.797 1.00 0.00 N ATOM 219 CA ILE A 15 -4.467 1.330 2.459 1.00 0.00 C ATOM 220 C ILE A 15 -5.722 0.794 1.807 1.00 0.00 C ATOM 221 O ILE A 15 -5.915 0.938 0.595 1.00 0.00 O ATOM 222 CB ILE A 15 -4.441 2.882 2.334 1.00 0.00 C ATOM 223 CG1 ILE A 15 -3.115 3.464 2.877 1.00 0.00 C ATOM 224 CG2 ILE A 15 -5.642 3.512 3.050 1.00 0.00 C ATOM 225 CD1 ILE A 15 -2.849 3.175 4.347 1.00 0.00 C ATOM 0 H ILE A 15 -3.131 1.143 0.891 1.00 0.00 H new ATOM 0 HA ILE A 15 -4.432 1.088 3.521 1.00 0.00 H new ATOM 0 HB ILE A 15 -4.509 3.129 1.275 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.290 3.065 2.287 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.120 4.544 2.728 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.599 4.596 2.947 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.566 3.142 2.606 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.616 3.247 4.107 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.898 3.621 4.639 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -3.650 3.599 4.952 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.808 2.097 4.504 1.00 0.00 H new ATOM 237 N CYS A 16 -6.518 0.132 2.562 1.00 0.00 N ATOM 238 CA CYS A 16 -7.749 -0.393 2.064 1.00 0.00 C ATOM 239 C CYS A 16 -8.889 0.529 2.404 1.00 0.00 C ATOM 240 O CYS A 16 -8.998 1.001 3.541 1.00 0.00 O ATOM 241 CB CYS A 16 -7.983 -1.812 2.556 1.00 0.00 C ATOM 242 SG CYS A 16 -6.778 -3.031 1.901 1.00 0.00 S ATOM 0 H CYS A 16 -6.340 -0.066 3.547 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.689 -0.449 0.977 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.939 -1.821 3.645 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.989 -2.123 2.275 1.00 0.00 H new ATOM 247 N GLY A 17 -9.697 0.833 1.412 1.00 0.00 N ATOM 248 CA GLY A 17 -10.793 1.729 1.602 1.00 0.00 C ATOM 249 C GLY A 17 -12.064 0.980 1.835 1.00 0.00 C ATOM 250 O GLY A 17 -12.264 0.395 2.893 1.00 0.00 O ATOM 0 H GLY A 17 -9.606 0.466 0.465 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -10.591 2.382 2.451 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -10.900 2.369 0.726 1.00 0.00 H new ATOM 254 N ARG A 18 -12.924 0.990 0.860 1.00 0.00 N ATOM 255 CA ARG A 18 -14.171 0.277 0.949 1.00 0.00 C ATOM 256 C ARG A 18 -14.226 -0.756 -0.142 1.00 0.00 C ATOM 257 O ARG A 18 -14.622 -0.460 -1.266 1.00 0.00 O ATOM 258 CB ARG A 18 -15.415 1.198 0.852 1.00 0.00 C ATOM 259 CG ARG A 18 -15.692 2.138 2.040 1.00 0.00 C ATOM 260 CD ARG A 18 -14.627 3.211 2.220 1.00 0.00 C ATOM 261 NE ARG A 18 -14.457 4.055 1.022 1.00 0.00 N ATOM 262 CZ ARG A 18 -13.435 4.907 0.836 1.00 0.00 C ATOM 263 NH1 ARG A 18 -12.506 5.041 1.770 1.00 0.00 N ATOM 264 NH2 ARG A 18 -13.349 5.618 -0.277 1.00 0.00 N ATOM 0 H ARG A 18 -12.785 1.490 -0.018 1.00 0.00 H new ATOM 0 HA ARG A 18 -14.203 -0.189 1.934 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -15.313 1.809 -0.045 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -16.292 0.567 0.710 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -16.660 2.617 1.897 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -15.761 1.547 2.953 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -14.893 3.842 3.068 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -13.676 2.736 2.462 1.00 0.00 H new ATOM 0 HE ARG A 18 -15.161 3.987 0.287 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -12.566 4.497 2.631 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -11.730 5.688 1.629 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -14.061 5.521 -1.000 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -12.570 6.263 -0.411 1.00 0.00 H new TER 278 ARG A 18