USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 137 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= -0.577 (180deg=-0.577) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.037 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.302 -0.362 1.165 1.00 0.00 N ATOM 2 CA GLY A 1 -12.850 -1.695 1.179 1.00 0.00 C ATOM 3 C GLY A 1 -12.119 -2.591 0.212 1.00 0.00 C ATOM 4 O GLY A 1 -12.480 -3.754 0.015 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.823 0.235 1.839 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.783 -2.109 2.185 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.908 -1.660 0.919 1.00 0.00 H new ATOM 8 N ASP A 2 -11.091 -2.050 -0.366 1.00 0.00 N ATOM 9 CA ASP A 2 -10.299 -2.712 -1.364 1.00 0.00 C ATOM 10 C ASP A 2 -8.930 -2.962 -0.792 1.00 0.00 C ATOM 11 O ASP A 2 -8.322 -2.053 -0.207 1.00 0.00 O ATOM 12 CB ASP A 2 -10.182 -1.784 -2.593 1.00 0.00 C ATOM 13 CG ASP A 2 -9.338 -2.332 -3.731 1.00 0.00 C ATOM 14 OD1 ASP A 2 -8.113 -2.239 -3.693 1.00 0.00 O ATOM 15 OD2 ASP A 2 -9.904 -2.793 -4.740 1.00 0.00 O ATOM 0 H ASP A 2 -10.768 -1.107 -0.152 1.00 0.00 H new ATOM 0 HA ASP A 2 -10.757 -3.656 -1.659 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -11.183 -1.577 -2.970 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -9.759 -0.832 -2.272 1.00 0.00 H new ATOM 20 N CYS A 3 -8.457 -4.166 -0.866 1.00 0.00 N ATOM 21 CA CYS A 3 -7.115 -4.375 -0.465 1.00 0.00 C ATOM 22 C CYS A 3 -6.250 -4.197 -1.640 1.00 0.00 C ATOM 23 O CYS A 3 -6.479 -4.771 -2.705 1.00 0.00 O ATOM 24 CB CYS A 3 -6.889 -5.687 0.212 1.00 0.00 C ATOM 25 SG CYS A 3 -7.894 -5.906 1.732 1.00 0.00 S ATOM 0 H CYS A 3 -8.964 -4.990 -1.190 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.863 -3.637 0.297 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.119 -6.492 -0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.833 -5.779 0.467 1.00 0.00 H new ATOM 30 N ARG A 4 -5.272 -3.423 -1.456 1.00 0.00 N ATOM 31 CA ARG A 4 -4.460 -2.982 -2.535 1.00 0.00 C ATOM 32 C ARG A 4 -3.035 -2.933 -2.092 1.00 0.00 C ATOM 33 O ARG A 4 -2.740 -2.641 -0.930 1.00 0.00 O ATOM 34 CB ARG A 4 -4.980 -1.618 -3.002 1.00 0.00 C ATOM 35 CG ARG A 4 -4.383 -1.100 -4.293 1.00 0.00 C ATOM 36 CD ARG A 4 -5.302 -0.068 -4.930 1.00 0.00 C ATOM 37 NE ARG A 4 -6.629 -0.652 -5.234 1.00 0.00 N ATOM 38 CZ ARG A 4 -7.297 -0.546 -6.387 1.00 0.00 C ATOM 39 NH1 ARG A 4 -6.800 0.159 -7.387 1.00 0.00 N ATOM 40 NH2 ARG A 4 -8.469 -1.159 -6.528 1.00 0.00 N ATOM 0 H ARG A 4 -4.994 -3.062 -0.543 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.509 -3.670 -3.379 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.061 -1.683 -3.122 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.790 -0.888 -2.216 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.408 -0.655 -4.096 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -4.222 -1.928 -4.984 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.421 0.782 -4.258 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.849 0.311 -5.846 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.077 -1.188 -4.490 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.900 0.628 -7.283 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.316 0.235 -8.264 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.854 -1.707 -5.758 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.983 -1.081 -7.406 1.00 0.00 H new ATOM 54 N CYS A 5 -2.151 -3.252 -2.965 1.00 0.00 N ATOM 55 CA CYS A 5 -0.794 -3.302 -2.575 1.00 0.00 C ATOM 56 C CYS A 5 -0.040 -2.113 -3.071 1.00 0.00 C ATOM 57 O CYS A 5 -0.210 -1.665 -4.207 1.00 0.00 O ATOM 58 CB CYS A 5 -0.155 -4.613 -2.971 1.00 0.00 C ATOM 59 SG CYS A 5 -1.155 -6.069 -2.469 1.00 0.00 S ATOM 0 H CYS A 5 -2.340 -3.479 -3.941 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.753 -3.258 -1.487 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.012 -4.631 -4.051 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.834 -4.682 -2.517 1.00 0.00 H new ATOM 64 N LEU A 6 0.748 -1.589 -2.202 1.00 0.00 N ATOM 65 CA LEU A 6 1.543 -0.427 -2.456 1.00 0.00 C ATOM 66 C LEU A 6 2.981 -0.850 -2.425 1.00 0.00 C ATOM 67 O LEU A 6 3.448 -1.424 -1.424 1.00 0.00 O ATOM 68 CB LEU A 6 1.315 0.679 -1.384 1.00 0.00 C ATOM 69 CG LEU A 6 -0.079 1.361 -1.292 1.00 0.00 C ATOM 70 CD1 LEU A 6 -1.170 0.412 -0.807 1.00 0.00 C ATOM 71 CD2 LEU A 6 -0.006 2.573 -0.382 1.00 0.00 C ATOM 0 H LEU A 6 0.866 -1.965 -1.261 1.00 0.00 H new ATOM 0 HA LEU A 6 1.263 -0.008 -3.423 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.533 0.243 -0.409 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.054 1.462 -1.556 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.349 1.669 -2.302 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.121 0.943 -0.763 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.255 -0.427 -1.497 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.915 0.041 0.186 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.987 3.044 -0.324 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.307 2.261 0.615 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.715 3.286 -0.782 1.00 0.00 H new ATOM 83 N CYS A 7 3.681 -0.626 -3.486 1.00 0.00 N ATOM 84 CA CYS A 7 5.066 -0.989 -3.508 1.00 0.00 C ATOM 85 C CYS A 7 5.902 0.252 -3.432 1.00 0.00 C ATOM 86 O CYS A 7 5.573 1.285 -4.029 1.00 0.00 O ATOM 87 CB CYS A 7 5.445 -1.797 -4.729 1.00 0.00 C ATOM 88 SG CYS A 7 4.339 -3.211 -5.093 1.00 0.00 S ATOM 0 H CYS A 7 3.327 -0.199 -4.342 1.00 0.00 H new ATOM 0 HA CYS A 7 5.251 -1.627 -2.644 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.460 -1.135 -5.594 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.460 -2.173 -4.597 1.00 0.00 H new ATOM 93 N ARG A 8 6.947 0.154 -2.693 1.00 0.00 N ATOM 94 CA ARG A 8 7.843 1.241 -2.433 1.00 0.00 C ATOM 95 C ARG A 8 9.163 0.686 -1.946 1.00 0.00 C ATOM 96 O ARG A 8 9.181 -0.310 -1.210 1.00 0.00 O ATOM 97 CB ARG A 8 7.231 2.189 -1.384 1.00 0.00 C ATOM 98 CG ARG A 8 6.849 1.500 -0.080 1.00 0.00 C ATOM 99 CD ARG A 8 6.221 2.462 0.900 1.00 0.00 C ATOM 100 NE ARG A 8 4.950 3.029 0.416 1.00 0.00 N ATOM 101 CZ ARG A 8 4.136 3.785 1.165 1.00 0.00 C ATOM 102 NH1 ARG A 8 4.472 4.087 2.412 1.00 0.00 N ATOM 103 NH2 ARG A 8 3.001 4.254 0.652 1.00 0.00 N ATOM 0 H ARG A 8 7.219 -0.714 -2.232 1.00 0.00 H new ATOM 0 HA ARG A 8 8.010 1.810 -3.348 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.943 2.985 -1.168 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.345 2.661 -1.808 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.153 0.688 -0.289 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.736 1.052 0.368 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.046 1.947 1.845 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.920 3.273 1.103 1.00 0.00 H new ATOM 0 HE ARG A 8 4.673 2.834 -0.546 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.350 3.744 2.801 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.852 4.663 2.982 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.750 4.038 -0.313 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.382 4.829 1.224 1.00 0.00 H new ATOM 117 N ARG A 9 10.258 1.277 -2.406 1.00 0.00 N ATOM 118 CA ARG A 9 11.614 0.925 -1.958 1.00 0.00 C ATOM 119 C ARG A 9 11.965 -0.544 -2.333 1.00 0.00 C ATOM 120 O ARG A 9 12.843 -1.175 -1.744 1.00 0.00 O ATOM 121 CB ARG A 9 11.729 1.207 -0.428 1.00 0.00 C ATOM 122 CG ARG A 9 13.109 1.050 0.190 1.00 0.00 C ATOM 123 CD ARG A 9 13.083 1.409 1.663 1.00 0.00 C ATOM 124 NE ARG A 9 12.136 0.581 2.432 1.00 0.00 N ATOM 125 CZ ARG A 9 11.432 1.000 3.496 1.00 0.00 C ATOM 126 NH1 ARG A 9 11.598 2.244 3.961 1.00 0.00 N ATOM 127 NH2 ARG A 9 10.581 0.172 4.101 1.00 0.00 N ATOM 0 H ARG A 9 10.238 2.020 -3.105 1.00 0.00 H new ATOM 0 HA ARG A 9 12.349 1.544 -2.472 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.386 2.225 -0.242 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.044 0.539 0.094 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.453 0.023 0.067 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.821 1.689 -0.332 1.00 0.00 H new ATOM 0 HD2 ARG A 9 14.083 1.292 2.079 1.00 0.00 H new ATOM 0 HD3 ARG A 9 12.813 2.459 1.772 1.00 0.00 H new ATOM 0 HE ARG A 9 12.005 -0.385 2.133 1.00 0.00 H new ATOM 0 HH11 ARG A 9 12.259 2.874 3.507 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.063 2.562 4.769 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.464 -0.781 3.756 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.047 0.491 4.909 1.00 0.00 H new ATOM 141 N GLY A 10 11.264 -1.069 -3.317 1.00 0.00 N ATOM 142 CA GLY A 10 11.518 -2.413 -3.780 1.00 0.00 C ATOM 143 C GLY A 10 10.724 -3.459 -3.022 1.00 0.00 C ATOM 144 O GLY A 10 10.917 -4.661 -3.230 1.00 0.00 O ATOM 0 H GLY A 10 10.514 -0.584 -3.810 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.275 -2.478 -4.841 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.582 -2.630 -3.682 1.00 0.00 H new ATOM 148 N VAL A 11 9.832 -3.022 -2.154 1.00 0.00 N ATOM 149 CA VAL A 11 9.045 -3.934 -1.337 1.00 0.00 C ATOM 150 C VAL A 11 7.558 -3.631 -1.534 1.00 0.00 C ATOM 151 O VAL A 11 7.164 -2.461 -1.627 1.00 0.00 O ATOM 152 CB VAL A 11 9.406 -3.802 0.185 1.00 0.00 C ATOM 153 CG1 VAL A 11 8.638 -4.810 1.031 1.00 0.00 C ATOM 154 CG2 VAL A 11 10.905 -3.956 0.418 1.00 0.00 C ATOM 0 H VAL A 11 9.631 -2.035 -1.994 1.00 0.00 H new ATOM 0 HA VAL A 11 9.271 -4.953 -1.651 1.00 0.00 H new ATOM 0 HB VAL A 11 9.111 -2.799 0.495 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.913 -4.690 2.079 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.567 -4.642 0.915 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.884 -5.821 0.705 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.120 -3.859 1.482 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.228 -4.937 0.070 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.440 -3.182 -0.132 1.00 0.00 H new ATOM 164 N CYS A 12 6.746 -4.659 -1.624 1.00 0.00 N ATOM 165 CA CYS A 12 5.332 -4.476 -1.780 1.00 0.00 C ATOM 166 C CYS A 12 4.615 -4.811 -0.518 1.00 0.00 C ATOM 167 O CYS A 12 4.730 -5.921 0.010 1.00 0.00 O ATOM 168 CB CYS A 12 4.772 -5.292 -2.923 1.00 0.00 C ATOM 169 SG CYS A 12 5.436 -4.844 -4.566 1.00 0.00 S ATOM 0 H CYS A 12 7.048 -5.633 -1.591 1.00 0.00 H new ATOM 0 HA CYS A 12 5.174 -3.424 -2.016 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.978 -6.346 -2.736 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.688 -5.177 -2.939 1.00 0.00 H new ATOM 174 N ARG A 13 3.886 -3.866 -0.027 1.00 0.00 N ATOM 175 CA ARG A 13 3.124 -4.078 1.174 1.00 0.00 C ATOM 176 C ARG A 13 1.641 -3.916 0.883 1.00 0.00 C ATOM 177 O ARG A 13 1.231 -2.969 0.194 1.00 0.00 O ATOM 178 CB ARG A 13 3.598 -3.183 2.340 1.00 0.00 C ATOM 179 CG ARG A 13 3.376 -1.684 2.176 1.00 0.00 C ATOM 180 CD ARG A 13 3.852 -0.938 3.417 1.00 0.00 C ATOM 181 NE ARG A 13 3.188 -1.424 4.652 1.00 0.00 N ATOM 182 CZ ARG A 13 3.554 -1.108 5.913 1.00 0.00 C ATOM 183 NH1 ARG A 13 4.548 -0.261 6.141 1.00 0.00 N ATOM 184 NH2 ARG A 13 2.912 -1.638 6.940 1.00 0.00 N ATOM 0 H ARG A 13 3.796 -2.935 -0.434 1.00 0.00 H new ATOM 0 HA ARG A 13 3.295 -5.102 1.508 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.089 -3.507 3.248 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.663 -3.356 2.493 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.914 -1.324 1.299 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.318 -1.483 2.006 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.931 -1.054 3.517 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.656 0.127 3.296 1.00 0.00 H new ATOM 0 HE ARG A 13 2.389 -2.048 4.539 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.048 0.162 5.359 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.813 -0.032 7.099 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.140 -2.286 6.780 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.188 -1.399 7.892 1.00 0.00 H new ATOM 198 N CYS A 14 0.848 -4.844 1.333 1.00 0.00 N ATOM 199 CA CYS A 14 -0.561 -4.798 1.056 1.00 0.00 C ATOM 200 C CYS A 14 -1.347 -4.196 2.210 1.00 0.00 C ATOM 201 O CYS A 14 -1.222 -4.626 3.368 1.00 0.00 O ATOM 202 CB CYS A 14 -1.082 -6.169 0.616 1.00 0.00 C ATOM 203 SG CYS A 14 -0.194 -6.844 -0.850 1.00 0.00 S ATOM 0 H CYS A 14 1.150 -5.641 1.893 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.718 -4.124 0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.987 -6.870 1.445 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.144 -6.090 0.385 1.00 0.00 H new ATOM 208 N ILE A 15 -2.125 -3.179 1.895 1.00 0.00 N ATOM 209 CA ILE A 15 -2.910 -2.433 2.866 1.00 0.00 C ATOM 210 C ILE A 15 -4.345 -2.389 2.342 1.00 0.00 C ATOM 211 O ILE A 15 -4.564 -2.556 1.144 1.00 0.00 O ATOM 212 CB ILE A 15 -2.348 -0.964 2.998 1.00 0.00 C ATOM 213 CG1 ILE A 15 -0.841 -0.992 3.330 1.00 0.00 C ATOM 214 CG2 ILE A 15 -3.108 -0.171 4.069 1.00 0.00 C ATOM 215 CD1 ILE A 15 -0.182 0.374 3.372 1.00 0.00 C ATOM 0 H ILE A 15 -2.233 -2.840 0.939 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.864 -2.906 3.847 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.492 -0.465 2.040 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.703 -1.478 4.296 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.330 -1.606 2.589 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.697 0.836 4.136 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.163 -0.116 3.801 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.005 -0.670 5.033 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.875 0.261 3.612 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.284 0.857 2.400 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.663 0.987 4.134 1.00 0.00 H new ATOM 227 N CYS A 16 -5.312 -2.224 3.188 1.00 0.00 N ATOM 228 CA CYS A 16 -6.665 -2.152 2.708 1.00 0.00 C ATOM 229 C CYS A 16 -7.243 -0.769 2.962 1.00 0.00 C ATOM 230 O CYS A 16 -7.043 -0.184 4.038 1.00 0.00 O ATOM 231 CB CYS A 16 -7.532 -3.263 3.320 1.00 0.00 C ATOM 232 SG CYS A 16 -6.810 -4.951 3.174 1.00 0.00 S ATOM 0 H CYS A 16 -5.199 -2.137 4.198 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.661 -2.316 1.630 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.697 -3.041 4.374 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.509 -3.255 2.836 1.00 0.00 H new ATOM 237 N THR A 17 -7.882 -0.215 1.959 1.00 0.00 N ATOM 238 CA THR A 17 -8.523 1.076 2.050 1.00 0.00 C ATOM 239 C THR A 17 -9.690 1.071 1.068 1.00 0.00 C ATOM 240 O THR A 17 -9.614 0.402 0.046 1.00 0.00 O ATOM 241 CB THR A 17 -7.546 2.214 1.653 1.00 0.00 C ATOM 242 OG1 THR A 17 -6.272 2.028 2.301 1.00 0.00 O ATOM 243 CG2 THR A 17 -8.103 3.565 2.079 1.00 0.00 C ATOM 0 H THR A 17 -7.973 -0.655 1.043 1.00 0.00 H new ATOM 0 HA THR A 17 -8.851 1.250 3.075 1.00 0.00 H new ATOM 0 HB THR A 17 -7.423 2.186 0.570 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.664 2.751 2.041 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.406 4.353 1.793 1.00 0.00 H new ATOM 0 HG22 THR A 17 -9.062 3.734 1.589 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.241 3.577 3.160 1.00 0.00 H new ATOM 251 N ARG A 18 -10.791 1.749 1.417 1.00 0.00 N ATOM 252 CA ARG A 18 -12.000 1.896 0.536 1.00 0.00 C ATOM 253 C ARG A 18 -12.779 0.578 0.440 1.00 0.00 C ATOM 254 O ARG A 18 -13.804 0.455 -0.253 1.00 0.00 O ATOM 255 CB ARG A 18 -11.574 2.386 -0.851 1.00 0.00 C ATOM 256 CG ARG A 18 -12.686 2.856 -1.767 1.00 0.00 C ATOM 257 CD ARG A 18 -12.158 3.096 -3.169 1.00 0.00 C ATOM 258 NE ARG A 18 -11.073 4.083 -3.209 1.00 0.00 N ATOM 259 CZ ARG A 18 -10.200 4.233 -4.220 1.00 0.00 C ATOM 260 NH1 ARG A 18 -10.257 3.432 -5.274 1.00 0.00 N ATOM 261 NH2 ARG A 18 -9.267 5.181 -4.162 1.00 0.00 N ATOM 0 H ARG A 18 -10.888 2.219 2.317 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.667 2.635 0.980 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -10.867 3.206 -0.722 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -11.038 1.578 -1.350 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.481 2.111 -1.795 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -13.123 3.774 -1.375 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -11.800 2.153 -3.584 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.975 3.435 -3.806 1.00 0.00 H new ATOM 0 HE ARG A 18 -10.973 4.704 -2.406 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.965 2.699 -5.320 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.593 3.548 -6.040 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -9.214 5.795 -3.349 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.605 5.293 -4.930 1.00 0.00 H new TER 275 ARG A 18