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= -0.0813 (180deg=-0.0813) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0874 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.177 -0.287 2.703 1.00 0.00 N ATOM 2 CA GLY A 1 -11.370 -1.696 2.407 1.00 0.00 C ATOM 3 C GLY A 1 -10.604 -2.158 1.176 1.00 0.00 C ATOM 4 O GLY A 1 -10.351 -3.354 1.007 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.723 -0.032 3.551 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.056 -2.288 3.267 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.433 -1.888 2.259 1.00 0.00 H new ATOM 8 N PHE A 2 -10.224 -1.230 0.337 1.00 0.00 N ATOM 9 CA PHE A 2 -9.508 -1.540 -0.880 1.00 0.00 C ATOM 10 C PHE A 2 -8.028 -1.555 -0.586 1.00 0.00 C ATOM 11 O PHE A 2 -7.528 -0.688 0.111 1.00 0.00 O ATOM 12 CB PHE A 2 -9.841 -0.509 -1.971 1.00 0.00 C ATOM 13 CG PHE A 2 -9.073 -0.684 -3.253 1.00 0.00 C ATOM 14 CD1 PHE A 2 -9.407 -1.683 -4.144 1.00 0.00 C ATOM 15 CD2 PHE A 2 -8.009 0.149 -3.557 1.00 0.00 C ATOM 16 CE1 PHE A 2 -8.701 -1.850 -5.317 1.00 0.00 C ATOM 17 CE2 PHE A 2 -7.299 -0.014 -4.727 1.00 0.00 C ATOM 18 CZ PHE A 2 -7.646 -1.016 -5.608 1.00 0.00 C ATOM 0 H PHE A 2 -10.401 -0.235 0.476 1.00 0.00 H new ATOM 0 HA PHE A 2 -9.810 -2.521 -1.247 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -10.907 -0.564 -2.191 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -9.647 0.490 -1.580 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -10.232 -2.343 -3.920 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -7.733 0.935 -2.870 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -8.976 -2.635 -6.006 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -6.472 0.642 -4.953 1.00 0.00 H new ATOM 0 HZ PHE A 2 -7.091 -1.146 -6.525 1.00 0.00 H new ATOM 28 N CYS A 3 -7.337 -2.524 -1.092 1.00 0.00 N ATOM 29 CA CYS A 3 -5.927 -2.631 -0.829 1.00 0.00 C ATOM 30 C CYS A 3 -5.148 -2.715 -2.117 1.00 0.00 C ATOM 31 O CYS A 3 -5.457 -3.520 -2.998 1.00 0.00 O ATOM 32 CB CYS A 3 -5.619 -3.844 0.049 1.00 0.00 C ATOM 33 SG CYS A 3 -6.585 -3.942 1.608 1.00 0.00 S ATOM 0 H CYS A 3 -7.720 -3.256 -1.691 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.623 -1.732 -0.292 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.802 -4.749 -0.531 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.558 -3.833 0.297 1.00 0.00 H new ATOM 38 N ARG A 4 -4.166 -1.877 -2.232 1.00 0.00 N ATOM 39 CA ARG A 4 -3.288 -1.876 -3.373 1.00 0.00 C ATOM 40 C ARG A 4 -1.876 -1.975 -2.878 1.00 0.00 C ATOM 41 O ARG A 4 -1.548 -1.434 -1.815 1.00 0.00 O ATOM 42 CB ARG A 4 -3.549 -0.665 -4.328 1.00 0.00 C ATOM 43 CG ARG A 4 -3.416 0.757 -3.752 1.00 0.00 C ATOM 44 CD ARG A 4 -1.972 1.257 -3.665 1.00 0.00 C ATOM 45 NE ARG A 4 -1.925 2.661 -3.231 1.00 0.00 N ATOM 46 CZ ARG A 4 -0.828 3.437 -3.131 1.00 0.00 C ATOM 47 NH1 ARG A 4 0.359 3.005 -3.542 1.00 0.00 N ATOM 48 NH2 ARG A 4 -0.943 4.675 -2.678 1.00 0.00 N ATOM 0 H ARG A 4 -3.944 -1.167 -1.534 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.490 -2.744 -4.001 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.861 -0.750 -5.169 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.557 -0.769 -4.730 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.992 1.445 -4.371 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.858 0.778 -2.756 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -1.411 0.638 -2.966 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -1.490 1.157 -4.637 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.815 3.092 -2.980 1.00 0.00 H new ATOM 0 HH11 ARG A 4 0.451 2.071 -3.942 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.178 3.607 -3.458 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.858 5.036 -2.407 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.117 5.268 -2.600 1.00 0.00 H new ATOM 62 N CYS A 5 -1.052 -2.677 -3.578 1.00 0.00 N ATOM 63 CA CYS A 5 0.262 -2.912 -3.080 1.00 0.00 C ATOM 64 C CYS A 5 1.281 -2.033 -3.739 1.00 0.00 C ATOM 65 O CYS A 5 1.206 -1.757 -4.935 1.00 0.00 O ATOM 66 CB CYS A 5 0.619 -4.379 -3.142 1.00 0.00 C ATOM 67 SG CYS A 5 -0.643 -5.460 -2.345 1.00 0.00 S ATOM 0 H CYS A 5 -1.259 -3.094 -4.485 1.00 0.00 H new ATOM 0 HA CYS A 5 0.270 -2.634 -2.026 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.737 -4.675 -4.184 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.582 -4.534 -2.655 1.00 0.00 H new ATOM 72 N LEU A 6 2.204 -1.582 -2.948 1.00 0.00 N ATOM 73 CA LEU A 6 3.220 -0.647 -3.367 1.00 0.00 C ATOM 74 C LEU A 6 4.583 -1.154 -2.966 1.00 0.00 C ATOM 75 O LEU A 6 4.744 -1.716 -1.888 1.00 0.00 O ATOM 76 CB LEU A 6 2.977 0.707 -2.669 1.00 0.00 C ATOM 77 CG LEU A 6 3.999 1.822 -2.941 1.00 0.00 C ATOM 78 CD1 LEU A 6 3.923 2.314 -4.379 1.00 0.00 C ATOM 79 CD2 LEU A 6 3.815 2.966 -1.960 1.00 0.00 C ATOM 0 H LEU A 6 2.280 -1.856 -1.968 1.00 0.00 H new ATOM 0 HA LEU A 6 3.175 -0.533 -4.450 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.993 1.069 -2.965 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.943 0.533 -1.594 1.00 0.00 H new ATOM 0 HG LEU A 6 4.995 1.404 -2.796 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.660 3.102 -4.533 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.129 1.486 -5.058 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.926 2.707 -4.577 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.548 3.746 -2.169 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.810 3.375 -2.063 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.955 2.599 -0.943 1.00 0.00 H new ATOM 91 N CYS A 7 5.541 -0.983 -3.825 1.00 0.00 N ATOM 92 CA CYS A 7 6.899 -1.282 -3.492 1.00 0.00 C ATOM 93 C CYS A 7 7.623 0.019 -3.266 1.00 0.00 C ATOM 94 O CYS A 7 7.795 0.824 -4.183 1.00 0.00 O ATOM 95 CB CYS A 7 7.564 -2.157 -4.549 1.00 0.00 C ATOM 96 SG CYS A 7 6.693 -3.756 -4.834 1.00 0.00 S ATOM 0 H CYS A 7 5.404 -0.633 -4.773 1.00 0.00 H new ATOM 0 HA CYS A 7 6.938 -1.871 -2.576 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.611 -1.606 -5.488 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.591 -2.361 -4.247 1.00 0.00 H new ATOM 101 N ARG A 8 7.981 0.247 -2.035 1.00 0.00 N ATOM 102 CA ARG A 8 8.584 1.476 -1.612 1.00 0.00 C ATOM 103 C ARG A 8 9.975 1.172 -1.066 1.00 0.00 C ATOM 104 O ARG A 8 10.119 0.525 -0.010 1.00 0.00 O ATOM 105 CB ARG A 8 7.680 2.111 -0.546 1.00 0.00 C ATOM 106 CG ARG A 8 7.984 3.557 -0.187 1.00 0.00 C ATOM 107 CD ARG A 8 6.944 4.074 0.801 1.00 0.00 C ATOM 108 NE ARG A 8 7.052 5.511 1.081 1.00 0.00 N ATOM 109 CZ ARG A 8 6.200 6.191 1.873 1.00 0.00 C ATOM 110 NH1 ARG A 8 5.287 5.535 2.598 1.00 0.00 N ATOM 111 NH2 ARG A 8 6.284 7.508 1.962 1.00 0.00 N ATOM 0 H ARG A 8 7.859 -0.431 -1.283 1.00 0.00 H new ATOM 0 HA ARG A 8 8.690 2.178 -2.439 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.648 2.053 -0.892 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.746 1.511 0.362 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.981 3.631 0.248 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.982 4.173 -1.086 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.949 3.864 0.409 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.041 3.523 1.737 1.00 0.00 H new ATOM 0 HE ARG A 8 7.819 6.026 0.649 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.235 4.517 2.552 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.643 6.052 3.197 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.995 8.011 1.430 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.638 8.021 2.562 1.00 0.00 H new ATOM 125 N ARG A 9 10.984 1.566 -1.839 1.00 0.00 N ATOM 126 CA ARG A 9 12.401 1.363 -1.522 1.00 0.00 C ATOM 127 C ARG A 9 12.688 -0.132 -1.264 1.00 0.00 C ATOM 128 O ARG A 9 13.352 -0.532 -0.293 1.00 0.00 O ATOM 129 CB ARG A 9 12.865 2.272 -0.355 1.00 0.00 C ATOM 130 CG ARG A 9 14.374 2.249 -0.113 1.00 0.00 C ATOM 131 CD ARG A 9 14.788 3.158 1.025 1.00 0.00 C ATOM 132 NE ARG A 9 14.535 4.580 0.746 1.00 0.00 N ATOM 133 CZ ARG A 9 14.824 5.578 1.596 1.00 0.00 C ATOM 134 NH1 ARG A 9 15.450 5.316 2.740 1.00 0.00 N ATOM 135 NH2 ARG A 9 14.523 6.832 1.286 1.00 0.00 N ATOM 0 H ARG A 9 10.838 2.048 -2.726 1.00 0.00 H new ATOM 0 HA ARG A 9 12.993 1.662 -2.387 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.556 3.297 -0.561 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.356 1.963 0.558 1.00 0.00 H new ATOM 0 HG2 ARG A 9 14.689 1.229 0.107 1.00 0.00 H new ATOM 0 HG3 ARG A 9 14.890 2.553 -1.024 1.00 0.00 H new ATOM 0 HD2 ARG A 9 14.250 2.869 1.928 1.00 0.00 H new ATOM 0 HD3 ARG A 9 15.850 3.017 1.228 1.00 0.00 H new ATOM 0 HE ARG A 9 14.113 4.823 -0.150 1.00 0.00 H new ATOM 0 HH11 ARG A 9 15.710 4.357 2.971 1.00 0.00 H new ATOM 0 HH12 ARG A 9 15.670 6.074 3.386 1.00 0.00 H new ATOM 0 HH21 ARG A 9 14.069 7.043 0.397 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.745 7.586 1.936 1.00 0.00 H new ATOM 149 N GLY A 10 12.140 -0.953 -2.111 1.00 0.00 N ATOM 150 CA GLY A 10 12.349 -2.365 -2.025 1.00 0.00 C ATOM 151 C GLY A 10 11.262 -3.083 -1.264 1.00 0.00 C ATOM 152 O GLY A 10 10.988 -4.256 -1.537 1.00 0.00 O ATOM 0 H GLY A 10 11.536 -0.661 -2.880 1.00 0.00 H new ATOM 0 HA2 GLY A 10 12.412 -2.778 -3.032 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.308 -2.555 -1.542 1.00 0.00 H new ATOM 156 N ASP A 11 10.609 -2.395 -0.342 1.00 0.00 N ATOM 157 CA ASP A 11 9.619 -3.054 0.492 1.00 0.00 C ATOM 158 C ASP A 11 8.268 -2.996 -0.142 1.00 0.00 C ATOM 159 O ASP A 11 7.713 -1.913 -0.337 1.00 0.00 O ATOM 160 CB ASP A 11 9.555 -2.446 1.899 1.00 0.00 C ATOM 161 CG ASP A 11 8.570 -3.183 2.800 1.00 0.00 C ATOM 162 OD1 ASP A 11 8.922 -4.252 3.332 1.00 0.00 O ATOM 163 OD2 ASP A 11 7.428 -2.721 2.993 1.00 0.00 O ATOM 0 H ASP A 11 10.742 -1.401 -0.154 1.00 0.00 H new ATOM 0 HA ASP A 11 9.929 -4.095 0.587 1.00 0.00 H new ATOM 0 HB2 ASP A 11 10.547 -2.472 2.350 1.00 0.00 H new ATOM 0 HB3 ASP A 11 9.265 -1.398 1.827 1.00 0.00 H new ATOM 168 N CYS A 12 7.762 -4.126 -0.529 1.00 0.00 N ATOM 169 CA CYS A 12 6.435 -4.174 -1.047 1.00 0.00 C ATOM 170 C CYS A 12 5.496 -4.403 0.092 1.00 0.00 C ATOM 171 O CYS A 12 5.605 -5.381 0.843 1.00 0.00 O ATOM 172 CB CYS A 12 6.275 -5.207 -2.133 1.00 0.00 C ATOM 173 SG CYS A 12 7.519 -5.058 -3.489 1.00 0.00 S ATOM 0 H CYS A 12 8.247 -5.023 -0.495 1.00 0.00 H new ATOM 0 HA CYS A 12 6.203 -3.223 -1.526 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.350 -6.201 -1.691 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.275 -5.122 -2.558 1.00 0.00 H new ATOM 178 N ARG A 13 4.628 -3.492 0.239 1.00 0.00 N ATOM 179 CA ARG A 13 3.709 -3.447 1.325 1.00 0.00 C ATOM 180 C ARG A 13 2.359 -3.136 0.736 1.00 0.00 C ATOM 181 O ARG A 13 2.273 -2.468 -0.303 1.00 0.00 O ATOM 182 CB ARG A 13 4.137 -2.320 2.273 1.00 0.00 C ATOM 183 CG ARG A 13 3.481 -2.330 3.648 1.00 0.00 C ATOM 184 CD ARG A 13 3.877 -3.569 4.443 1.00 0.00 C ATOM 185 NE ARG A 13 5.340 -3.715 4.555 1.00 0.00 N ATOM 186 CZ ARG A 13 5.984 -4.336 5.546 1.00 0.00 C ATOM 187 NH1 ARG A 13 5.312 -4.916 6.534 1.00 0.00 N ATOM 188 NH2 ARG A 13 7.297 -4.403 5.518 1.00 0.00 N ATOM 0 H ARG A 13 4.522 -2.717 -0.415 1.00 0.00 H new ATOM 0 HA ARG A 13 3.680 -4.386 1.878 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.218 -2.372 2.406 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.920 -1.365 1.794 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.771 -1.435 4.198 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.397 -2.298 3.536 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.442 -3.513 5.441 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.461 -4.455 3.963 1.00 0.00 H new ATOM 0 HE ARG A 13 5.908 -3.307 3.813 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.292 -4.890 6.541 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.816 -5.387 7.285 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.813 -3.983 4.745 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.800 -4.875 6.270 1.00 0.00 H new ATOM 202 N CYS A 14 1.320 -3.618 1.327 1.00 0.00 N ATOM 203 CA CYS A 14 0.032 -3.330 0.800 1.00 0.00 C ATOM 204 C CYS A 14 -0.682 -2.317 1.632 1.00 0.00 C ATOM 205 O CYS A 14 -0.791 -2.446 2.847 1.00 0.00 O ATOM 206 CB CYS A 14 -0.790 -4.571 0.572 1.00 0.00 C ATOM 207 SG CYS A 14 0.058 -5.818 -0.470 1.00 0.00 S ATOM 0 H CYS A 14 1.335 -4.204 2.162 1.00 0.00 H new ATOM 0 HA CYS A 14 0.181 -2.888 -0.185 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.036 -5.018 1.535 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.732 -4.293 0.100 1.00 0.00 H new ATOM 212 N ILE A 15 -1.157 -1.321 0.964 1.00 0.00 N ATOM 213 CA ILE A 15 -1.801 -0.196 1.589 1.00 0.00 C ATOM 214 C ILE A 15 -3.301 -0.324 1.403 1.00 0.00 C ATOM 215 O ILE A 15 -3.791 -0.407 0.262 1.00 0.00 O ATOM 216 CB ILE A 15 -1.316 1.150 0.954 1.00 0.00 C ATOM 217 CG1 ILE A 15 0.226 1.283 1.021 1.00 0.00 C ATOM 218 CG2 ILE A 15 -1.991 2.356 1.621 1.00 0.00 C ATOM 219 CD1 ILE A 15 0.813 1.270 2.426 1.00 0.00 C ATOM 0 H ILE A 15 -1.112 -1.257 -0.053 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.546 -0.189 2.649 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.608 1.136 -0.096 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.671 0.468 0.450 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.517 2.212 0.531 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.633 3.275 1.158 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.071 2.283 1.496 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.749 2.367 2.684 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.897 1.368 2.368 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.403 2.102 2.999 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.560 0.331 2.918 1.00 0.00 H new ATOM 231 N CYS A 16 -4.013 -0.387 2.486 1.00 0.00 N ATOM 232 CA CYS A 16 -5.446 -0.468 2.432 1.00 0.00 C ATOM 233 C CYS A 16 -6.055 0.877 2.734 1.00 0.00 C ATOM 234 O CYS A 16 -5.506 1.665 3.510 1.00 0.00 O ATOM 235 CB CYS A 16 -5.978 -1.534 3.376 1.00 0.00 C ATOM 236 SG CYS A 16 -5.335 -3.217 3.040 1.00 0.00 S ATOM 0 H CYS A 16 -3.623 -0.384 3.429 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.733 -0.759 1.421 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.725 -1.257 4.399 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.066 -1.552 3.311 1.00 0.00 H new ATOM 241 N THR A 17 -7.120 1.175 2.055 1.00 0.00 N ATOM 242 CA THR A 17 -7.871 2.378 2.227 1.00 0.00 C ATOM 243 C THR A 17 -9.320 2.065 1.844 1.00 0.00 C ATOM 244 O THR A 17 -9.577 1.540 0.757 1.00 0.00 O ATOM 245 CB THR A 17 -7.350 3.484 1.302 1.00 0.00 C ATOM 246 OG1 THR A 17 -5.904 3.532 1.351 1.00 0.00 O ATOM 247 CG2 THR A 17 -7.893 4.833 1.726 1.00 0.00 C ATOM 0 H THR A 17 -7.504 0.561 1.337 1.00 0.00 H new ATOM 0 HA THR A 17 -7.785 2.722 3.258 1.00 0.00 H new ATOM 0 HB THR A 17 -7.682 3.260 0.288 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.580 4.240 0.756 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.512 5.605 1.058 1.00 0.00 H new ATOM 0 HG22 THR A 17 -8.982 4.818 1.680 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.576 5.048 2.747 1.00 0.00 H new ATOM 255 N ARG A 18 -10.227 2.348 2.747 1.00 0.00 N ATOM 256 CA ARG A 18 -11.664 2.107 2.607 1.00 0.00 C ATOM 257 C ARG A 18 -11.962 0.636 2.181 1.00 0.00 C ATOM 258 O ARG A 18 -12.862 0.352 1.372 1.00 0.00 O ATOM 259 CB ARG A 18 -12.291 3.137 1.648 1.00 0.00 C ATOM 260 CG ARG A 18 -13.800 3.197 1.726 1.00 0.00 C ATOM 261 CD ARG A 18 -14.390 4.194 0.741 1.00 0.00 C ATOM 262 NE ARG A 18 -14.158 3.822 -0.666 1.00 0.00 N ATOM 263 CZ ARG A 18 -14.465 4.595 -1.718 1.00 0.00 C ATOM 264 NH1 ARG A 18 -15.000 5.789 -1.537 1.00 0.00 N ATOM 265 NH2 ARG A 18 -14.227 4.167 -2.950 1.00 0.00 N ATOM 0 H ARG A 18 -9.985 2.771 3.643 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.132 2.241 3.582 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -11.885 4.123 1.871 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -11.998 2.895 0.626 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.211 2.207 1.528 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.099 3.470 2.738 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -15.463 4.278 0.916 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -13.959 5.178 0.926 1.00 0.00 H new ATOM 0 HE ARG A 18 -13.734 2.913 -0.853 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -15.182 6.128 -0.593 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -15.231 6.372 -2.342 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -13.810 3.248 -3.099 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -14.461 4.756 -3.749 1.00 0.00 H new TER 279 ARG A 18