USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=2 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+ -175:sc= -0.0194 (180deg=-0.0276) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.015 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.907 -1.713 2.159 1.00 0.00 N ATOM 2 CA GLY A 1 -12.000 -2.902 1.332 1.00 0.00 C ATOM 3 C GLY A 1 -11.161 -2.877 0.065 1.00 0.00 C ATOM 4 O GLY A 1 -11.261 -3.792 -0.757 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.445 -1.858 3.037 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.702 -3.764 1.929 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.043 -3.051 1.055 1.00 0.00 H new ATOM 8 N PHE A 2 -10.368 -1.856 -0.126 1.00 0.00 N ATOM 9 CA PHE A 2 -9.515 -1.797 -1.286 1.00 0.00 C ATOM 10 C PHE A 2 -8.084 -1.694 -0.847 1.00 0.00 C ATOM 11 O PHE A 2 -7.746 -0.875 0.010 1.00 0.00 O ATOM 12 CB PHE A 2 -9.893 -0.613 -2.180 1.00 0.00 C ATOM 13 CG PHE A 2 -9.089 -0.500 -3.451 1.00 0.00 C ATOM 14 CD1 PHE A 2 -9.412 -1.271 -4.551 1.00 0.00 C ATOM 15 CD2 PHE A 2 -8.018 0.378 -3.544 1.00 0.00 C ATOM 16 CE1 PHE A 2 -8.688 -1.173 -5.719 1.00 0.00 C ATOM 17 CE2 PHE A 2 -7.288 0.481 -4.712 1.00 0.00 C ATOM 18 CZ PHE A 2 -7.623 -0.296 -5.801 1.00 0.00 C ATOM 0 H PHE A 2 -10.294 -1.056 0.503 1.00 0.00 H new ATOM 0 HA PHE A 2 -9.646 -2.708 -1.870 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -10.948 -0.694 -2.440 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -9.775 0.308 -1.609 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -10.242 -1.959 -4.495 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -7.752 0.988 -2.693 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -8.953 -1.782 -6.571 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -6.457 1.168 -4.772 1.00 0.00 H new ATOM 0 HZ PHE A 2 -7.054 -0.219 -6.716 1.00 0.00 H new ATOM 28 N CYS A 3 -7.263 -2.520 -1.402 1.00 0.00 N ATOM 29 CA CYS A 3 -5.868 -2.543 -1.081 1.00 0.00 C ATOM 30 C CYS A 3 -5.041 -2.214 -2.295 1.00 0.00 C ATOM 31 O CYS A 3 -5.344 -2.650 -3.418 1.00 0.00 O ATOM 32 CB CYS A 3 -5.460 -3.888 -0.501 1.00 0.00 C ATOM 33 SG CYS A 3 -6.313 -4.325 1.042 1.00 0.00 S ATOM 0 H CYS A 3 -7.541 -3.209 -2.101 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.685 -1.783 -0.322 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.653 -4.664 -1.242 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.385 -3.881 -0.319 1.00 0.00 H new ATOM 38 N ARG A 4 -4.044 -1.424 -2.078 1.00 0.00 N ATOM 39 CA ARG A 4 -3.134 -0.986 -3.090 1.00 0.00 C ATOM 40 C ARG A 4 -1.744 -1.014 -2.485 1.00 0.00 C ATOM 41 O ARG A 4 -1.577 -0.642 -1.329 1.00 0.00 O ATOM 42 CB ARG A 4 -3.555 0.418 -3.517 1.00 0.00 C ATOM 43 CG ARG A 4 -2.588 1.174 -4.397 1.00 0.00 C ATOM 44 CD ARG A 4 -3.199 2.501 -4.821 1.00 0.00 C ATOM 45 NE ARG A 4 -3.824 3.214 -3.684 1.00 0.00 N ATOM 46 CZ ARG A 4 -3.662 4.506 -3.384 1.00 0.00 C ATOM 47 NH1 ARG A 4 -2.752 5.235 -4.016 1.00 0.00 N ATOM 48 NH2 ARG A 4 -4.393 5.052 -2.418 1.00 0.00 N ATOM 0 H ARG A 4 -3.829 -1.049 -1.154 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.139 -1.622 -3.975 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.507 0.344 -4.042 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.732 1.009 -2.618 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.655 1.349 -3.860 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.343 0.579 -5.277 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.427 3.131 -5.263 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.947 2.325 -5.594 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.434 2.669 -3.074 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.169 4.810 -4.737 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.635 6.221 -3.781 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.073 4.485 -1.911 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.274 6.038 -2.184 1.00 0.00 H new ATOM 62 N CYS A 5 -0.770 -1.482 -3.204 1.00 0.00 N ATOM 63 CA CYS A 5 0.532 -1.602 -2.621 1.00 0.00 C ATOM 64 C CYS A 5 1.525 -0.632 -3.211 1.00 0.00 C ATOM 65 O CYS A 5 1.477 -0.294 -4.400 1.00 0.00 O ATOM 66 CB CYS A 5 1.056 -3.021 -2.715 1.00 0.00 C ATOM 67 SG CYS A 5 -0.022 -4.288 -1.955 1.00 0.00 S ATOM 0 H CYS A 5 -0.847 -1.782 -4.176 1.00 0.00 H new ATOM 0 HA CYS A 5 0.416 -1.346 -1.568 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.202 -3.271 -3.766 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.035 -3.064 -2.239 1.00 0.00 H new ATOM 72 N LEU A 6 2.410 -0.191 -2.381 1.00 0.00 N ATOM 73 CA LEU A 6 3.459 0.715 -2.763 1.00 0.00 C ATOM 74 C LEU A 6 4.775 0.000 -2.451 1.00 0.00 C ATOM 75 O LEU A 6 4.927 -0.567 -1.368 1.00 0.00 O ATOM 76 CB LEU A 6 3.295 2.043 -1.964 1.00 0.00 C ATOM 77 CG LEU A 6 4.082 3.305 -2.428 1.00 0.00 C ATOM 78 CD1 LEU A 6 5.578 3.161 -2.258 1.00 0.00 C ATOM 79 CD2 LEU A 6 3.739 3.664 -3.870 1.00 0.00 C ATOM 0 H LEU A 6 2.431 -0.452 -1.395 1.00 0.00 H new ATOM 0 HA LEU A 6 3.432 0.979 -3.820 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.235 2.298 -1.963 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.575 1.842 -0.930 1.00 0.00 H new ATOM 0 HG LEU A 6 3.767 4.120 -1.777 1.00 0.00 H new ATOM 0 HD11 LEU A 6 6.072 4.071 -2.598 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.810 2.993 -1.206 1.00 0.00 H new ATOM 0 HD13 LEU A 6 5.931 2.315 -2.847 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.302 4.548 -4.169 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.998 2.831 -4.524 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.672 3.869 -3.950 1.00 0.00 H new ATOM 91 N CYS A 7 5.681 -0.017 -3.394 1.00 0.00 N ATOM 92 CA CYS A 7 6.938 -0.718 -3.227 1.00 0.00 C ATOM 93 C CYS A 7 8.113 0.225 -3.387 1.00 0.00 C ATOM 94 O CYS A 7 8.121 1.072 -4.286 1.00 0.00 O ATOM 95 CB CYS A 7 7.043 -1.890 -4.208 1.00 0.00 C ATOM 96 SG CYS A 7 5.732 -3.153 -4.023 1.00 0.00 S ATOM 0 H CYS A 7 5.575 0.449 -4.295 1.00 0.00 H new ATOM 0 HA CYS A 7 6.966 -1.119 -2.214 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.013 -1.500 -5.225 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.013 -2.370 -4.079 1.00 0.00 H new ATOM 101 N ARG A 8 9.066 0.115 -2.485 1.00 0.00 N ATOM 102 CA ARG A 8 10.269 0.933 -2.485 1.00 0.00 C ATOM 103 C ARG A 8 11.465 0.052 -2.194 1.00 0.00 C ATOM 104 O ARG A 8 11.600 -0.435 -1.064 1.00 0.00 O ATOM 105 CB ARG A 8 10.198 1.954 -1.358 1.00 0.00 C ATOM 106 CG ARG A 8 8.995 2.856 -1.369 1.00 0.00 C ATOM 107 CD ARG A 8 8.899 3.592 -0.062 1.00 0.00 C ATOM 108 NE ARG A 8 8.862 2.646 1.065 1.00 0.00 N ATOM 109 CZ ARG A 8 9.058 2.970 2.334 1.00 0.00 C ATOM 110 NH1 ARG A 8 9.285 4.228 2.671 1.00 0.00 N ATOM 111 NH2 ARG A 8 9.051 2.031 3.261 1.00 0.00 N ATOM 0 H ARG A 8 9.029 -0.555 -1.717 1.00 0.00 H new ATOM 0 HA ARG A 8 10.356 1.425 -3.454 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.220 1.421 -0.408 1.00 0.00 H new ATOM 0 HB3 ARG A 8 11.094 2.574 -1.397 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.069 3.566 -2.192 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.091 2.270 -1.534 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.751 4.263 0.047 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.003 4.212 -0.053 1.00 0.00 H new ATOM 0 HE ARG A 8 8.671 1.667 0.853 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.309 4.952 1.953 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.436 4.475 3.649 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.895 1.057 3.000 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.202 2.279 4.239 1.00 0.00 H new ATOM 125 N ARG A 9 12.303 -0.200 -3.197 1.00 0.00 N ATOM 126 CA ARG A 9 13.547 -0.968 -3.002 1.00 0.00 C ATOM 127 C ARG A 9 13.212 -2.416 -2.518 1.00 0.00 C ATOM 128 O ARG A 9 13.918 -3.021 -1.707 1.00 0.00 O ATOM 129 CB ARG A 9 14.453 -0.188 -1.996 1.00 0.00 C ATOM 130 CG ARG A 9 15.822 -0.774 -1.683 1.00 0.00 C ATOM 131 CD ARG A 9 16.502 0.063 -0.623 1.00 0.00 C ATOM 132 NE ARG A 9 17.755 -0.524 -0.144 1.00 0.00 N ATOM 133 CZ ARG A 9 18.350 -0.198 1.016 1.00 0.00 C ATOM 134 NH1 ARG A 9 17.779 0.685 1.838 1.00 0.00 N ATOM 135 NH2 ARG A 9 19.502 -0.773 1.359 1.00 0.00 N ATOM 0 H ARG A 9 12.150 0.113 -4.156 1.00 0.00 H new ATOM 0 HA ARG A 9 14.093 -1.075 -3.940 1.00 0.00 H new ATOM 0 HB2 ARG A 9 14.600 0.819 -2.386 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.907 -0.090 -1.058 1.00 0.00 H new ATOM 0 HG2 ARG A 9 15.718 -1.802 -1.337 1.00 0.00 H new ATOM 0 HG3 ARG A 9 16.432 -0.801 -2.586 1.00 0.00 H new ATOM 0 HD2 ARG A 9 16.703 1.055 -1.026 1.00 0.00 H new ATOM 0 HD3 ARG A 9 15.823 0.193 0.220 1.00 0.00 H new ATOM 0 HE ARG A 9 18.206 -1.227 -0.730 1.00 0.00 H new ATOM 0 HH11 ARG A 9 16.889 1.114 1.586 1.00 0.00 H new ATOM 0 HH12 ARG A 9 18.233 0.930 2.718 1.00 0.00 H new ATOM 0 HH21 ARG A 9 19.933 -1.461 0.741 1.00 0.00 H new ATOM 0 HH22 ARG A 9 19.953 -0.525 2.240 1.00 0.00 H new ATOM 149 N GLY A 10 12.107 -2.939 -3.002 1.00 0.00 N ATOM 150 CA GLY A 10 11.685 -4.275 -2.628 1.00 0.00 C ATOM 151 C GLY A 10 10.749 -4.266 -1.437 1.00 0.00 C ATOM 152 O GLY A 10 10.034 -5.236 -1.189 1.00 0.00 O ATOM 0 H GLY A 10 11.484 -2.462 -3.654 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.188 -4.748 -3.475 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.562 -4.879 -2.395 1.00 0.00 H new ATOM 156 N ASP A 11 10.749 -3.168 -0.703 1.00 0.00 N ATOM 157 CA ASP A 11 9.891 -3.016 0.462 1.00 0.00 C ATOM 158 C ASP A 11 8.512 -2.649 0.018 1.00 0.00 C ATOM 159 O ASP A 11 8.272 -1.522 -0.422 1.00 0.00 O ATOM 160 CB ASP A 11 10.433 -1.940 1.424 1.00 0.00 C ATOM 161 CG ASP A 11 9.491 -1.644 2.587 1.00 0.00 C ATOM 162 OD1 ASP A 11 9.327 -2.511 3.464 1.00 0.00 O ATOM 163 OD2 ASP A 11 8.929 -0.533 2.665 1.00 0.00 O ATOM 0 H ASP A 11 11.340 -2.359 -0.895 1.00 0.00 H new ATOM 0 HA ASP A 11 9.870 -3.965 0.998 1.00 0.00 H new ATOM 0 HB2 ASP A 11 11.395 -2.266 1.818 1.00 0.00 H new ATOM 0 HB3 ASP A 11 10.612 -1.020 0.867 1.00 0.00 H new ATOM 168 N CYS A 12 7.624 -3.588 0.057 1.00 0.00 N ATOM 169 CA CYS A 12 6.279 -3.312 -0.297 1.00 0.00 C ATOM 170 C CYS A 12 5.456 -3.156 0.927 1.00 0.00 C ATOM 171 O CYS A 12 5.578 -3.912 1.902 1.00 0.00 O ATOM 172 CB CYS A 12 5.684 -4.359 -1.223 1.00 0.00 C ATOM 173 SG CYS A 12 6.572 -4.554 -2.812 1.00 0.00 S ATOM 0 H CYS A 12 7.810 -4.553 0.331 1.00 0.00 H new ATOM 0 HA CYS A 12 6.277 -2.376 -0.856 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.673 -5.319 -0.707 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.647 -4.096 -1.430 1.00 0.00 H new ATOM 178 N ARG A 13 4.670 -2.165 0.909 1.00 0.00 N ATOM 179 CA ARG A 13 3.799 -1.866 1.973 1.00 0.00 C ATOM 180 C ARG A 13 2.464 -1.612 1.355 1.00 0.00 C ATOM 181 O ARG A 13 2.370 -0.914 0.336 1.00 0.00 O ATOM 182 CB ARG A 13 4.317 -0.655 2.735 1.00 0.00 C ATOM 183 CG ARG A 13 3.649 -0.437 4.070 1.00 0.00 C ATOM 184 CD ARG A 13 4.364 0.636 4.860 1.00 0.00 C ATOM 185 NE ARG A 13 5.791 0.302 5.067 1.00 0.00 N ATOM 186 CZ ARG A 13 6.628 0.985 5.851 1.00 0.00 C ATOM 187 NH1 ARG A 13 6.169 1.955 6.637 1.00 0.00 N ATOM 188 NH2 ARG A 13 7.925 0.667 5.878 1.00 0.00 N ATOM 0 H ARG A 13 4.608 -1.512 0.128 1.00 0.00 H new ATOM 0 HA ARG A 13 3.729 -2.679 2.695 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.390 -0.769 2.892 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.177 0.235 2.121 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.608 -0.151 3.918 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.644 -1.369 4.636 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.285 1.588 4.335 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.876 0.763 5.826 1.00 0.00 H new ATOM 0 HE ARG A 13 6.162 -0.510 4.574 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.174 2.179 6.642 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.812 2.474 7.235 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.275 -0.097 5.300 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.566 1.188 6.477 1.00 0.00 H new ATOM 202 N CYS A 14 1.457 -2.200 1.881 1.00 0.00 N ATOM 203 CA CYS A 14 0.188 -2.088 1.264 1.00 0.00 C ATOM 204 C CYS A 14 -0.746 -1.266 2.075 1.00 0.00 C ATOM 205 O CYS A 14 -0.846 -1.419 3.296 1.00 0.00 O ATOM 206 CB CYS A 14 -0.404 -3.446 0.939 1.00 0.00 C ATOM 207 SG CYS A 14 0.696 -4.501 -0.071 1.00 0.00 S ATOM 0 H CYS A 14 1.484 -2.761 2.732 1.00 0.00 H new ATOM 0 HA CYS A 14 0.339 -1.569 0.318 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.636 -3.964 1.870 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.346 -3.305 0.409 1.00 0.00 H new ATOM 212 N ILE A 15 -1.415 -0.404 1.401 1.00 0.00 N ATOM 213 CA ILE A 15 -2.359 0.474 2.014 1.00 0.00 C ATOM 214 C ILE A 15 -3.777 0.042 1.658 1.00 0.00 C ATOM 215 O ILE A 15 -4.160 -0.004 0.476 1.00 0.00 O ATOM 216 CB ILE A 15 -2.096 1.987 1.658 1.00 0.00 C ATOM 217 CG1 ILE A 15 -3.165 2.899 2.289 1.00 0.00 C ATOM 218 CG2 ILE A 15 -1.991 2.216 0.144 1.00 0.00 C ATOM 219 CD1 ILE A 15 -2.942 4.378 2.051 1.00 0.00 C ATOM 0 H ILE A 15 -1.325 -0.282 0.392 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.235 0.399 3.094 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.130 2.253 2.086 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.142 2.622 1.892 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.194 2.716 3.363 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.810 3.273 -0.052 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.167 1.626 -0.257 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.922 1.912 -0.335 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.739 4.948 2.529 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.982 4.674 2.473 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.944 4.579 0.980 1.00 0.00 H new ATOM 231 N CYS A 16 -4.518 -0.358 2.650 1.00 0.00 N ATOM 232 CA CYS A 16 -5.886 -0.724 2.445 1.00 0.00 C ATOM 233 C CYS A 16 -6.778 0.331 3.024 1.00 0.00 C ATOM 234 O CYS A 16 -6.494 0.889 4.084 1.00 0.00 O ATOM 235 CB CYS A 16 -6.216 -2.075 3.064 1.00 0.00 C ATOM 236 SG CYS A 16 -5.178 -3.455 2.481 1.00 0.00 S ATOM 0 H CYS A 16 -4.194 -0.439 3.614 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.051 -0.807 1.371 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.118 -1.997 4.147 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.260 -2.310 2.855 1.00 0.00 H new ATOM 241 N THR A 17 -7.792 0.654 2.311 1.00 0.00 N ATOM 242 CA THR A 17 -8.774 1.586 2.753 1.00 0.00 C ATOM 243 C THR A 17 -10.110 1.123 2.212 1.00 0.00 C ATOM 244 O THR A 17 -10.229 0.836 1.019 1.00 0.00 O ATOM 245 CB THR A 17 -8.491 3.010 2.246 1.00 0.00 C ATOM 246 OG1 THR A 17 -7.086 3.313 2.399 1.00 0.00 O ATOM 247 CG2 THR A 17 -9.289 4.029 3.052 1.00 0.00 C ATOM 0 H THR A 17 -7.971 0.272 1.382 1.00 0.00 H new ATOM 0 HA THR A 17 -8.764 1.623 3.842 1.00 0.00 H new ATOM 0 HB THR A 17 -8.779 3.062 1.196 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.910 4.220 2.073 1.00 0.00 H new ATOM 0 HG21 THR A 17 -9.078 5.032 2.681 1.00 0.00 H new ATOM 0 HG22 THR A 17 -10.354 3.821 2.949 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.006 3.964 4.103 1.00 0.00 H new ATOM 255 N ARG A 18 -11.055 0.992 3.109 1.00 0.00 N ATOM 256 CA ARG A 18 -12.408 0.548 2.874 1.00 0.00 C ATOM 257 C ARG A 18 -12.515 -0.591 1.836 1.00 0.00 C ATOM 258 O ARG A 18 -13.093 -0.428 0.751 1.00 0.00 O ATOM 259 CB ARG A 18 -13.296 1.728 2.535 1.00 0.00 C ATOM 260 CG ARG A 18 -14.763 1.457 2.731 1.00 0.00 C ATOM 261 CD ARG A 18 -15.063 1.124 4.187 1.00 0.00 C ATOM 262 NE ARG A 18 -16.477 0.875 4.438 1.00 0.00 N ATOM 263 CZ ARG A 18 -16.952 0.310 5.558 1.00 0.00 C ATOM 264 NH1 ARG A 18 -16.113 -0.165 6.478 1.00 0.00 N ATOM 265 NH2 ARG A 18 -18.258 0.195 5.732 1.00 0.00 N ATOM 0 H ARG A 18 -10.888 1.208 4.092 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.766 0.105 3.804 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.007 2.578 3.153 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.124 2.015 1.498 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -15.342 2.329 2.426 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -15.073 0.629 2.093 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -14.488 0.245 4.478 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -14.728 1.947 4.818 1.00 0.00 H new ATOM 0 HE ARG A 18 -17.146 1.147 3.718 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -15.106 -0.100 6.332 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -16.478 -0.594 7.328 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -18.900 0.535 5.016 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -18.623 -0.234 6.582 1.00 0.00 H new TER 279 ARG A 18