USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 256 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 Single : A 1 GLY N :NH3+ 132:sc= 0.0441 (180deg=0) USER MOD Single : A 5 TYR OH : rot -24:sc= 1.16 USER MOD Single : A 8 LYS NZ :NH3+ -121:sc= 1.43 (180deg=-0.246) USER MOD Single : A 10 HIS : no HD1:sc= -0.483 X(o=-0.48,f=0.0014) USER MOD Single : A 12 LYS NZ :NH3+ 170:sc= 1.23 (180deg=0.891) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0238 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.337 8.600 0.186 1.00 0.00 N ATOM 2 CA GLY A 1 8.236 9.462 -0.311 1.00 0.00 C ATOM 3 C GLY A 1 6.916 8.737 -0.258 1.00 0.00 C ATOM 4 O GLY A 1 6.889 7.524 -0.451 1.00 0.00 O ATOM 0 H1 GLY A 1 10.133 8.634 -0.483 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.652 8.941 1.117 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.999 7.620 0.273 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.181 10.370 0.290 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.445 9.770 -1.335 1.00 0.00 H new ATOM 10 N LEU A 2 5.837 9.475 0.020 1.00 0.00 N ATOM 11 CA LEU A 2 4.488 8.906 0.122 1.00 0.00 C ATOM 12 C LEU A 2 4.347 8.051 1.382 1.00 0.00 C ATOM 13 O LEU A 2 5.314 7.457 1.859 1.00 0.00 O ATOM 14 CB LEU A 2 4.116 8.078 -1.125 1.00 0.00 C ATOM 15 CG LEU A 2 3.676 8.882 -2.358 1.00 0.00 C ATOM 16 CD1 LEU A 2 4.818 9.723 -2.910 1.00 0.00 C ATOM 17 CD2 LEU A 2 3.142 7.949 -3.433 1.00 0.00 C ATOM 0 H LEU A 2 5.873 10.482 0.181 1.00 0.00 H new ATOM 0 HA LEU A 2 3.794 9.744 0.186 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.976 7.467 -1.401 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.312 7.393 -0.856 1.00 0.00 H new ATOM 0 HG LEU A 2 2.881 9.560 -2.048 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.472 10.279 -3.782 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.158 10.422 -2.145 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.643 9.072 -3.199 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.834 8.532 -4.301 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.923 7.247 -3.726 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.286 7.398 -3.044 1.00 0.00 H new ATOM 29 N LEU A 3 3.138 8.004 1.923 1.00 0.00 N ATOM 30 CA LEU A 3 2.866 7.228 3.127 1.00 0.00 C ATOM 31 C LEU A 3 2.685 5.753 2.762 1.00 0.00 C ATOM 32 O LEU A 3 1.605 5.189 2.929 1.00 0.00 O ATOM 33 CB LEU A 3 1.612 7.765 3.832 1.00 0.00 C ATOM 34 CG LEU A 3 1.679 7.813 5.366 1.00 0.00 C ATOM 35 CD1 LEU A 3 1.871 6.423 5.956 1.00 0.00 C ATOM 36 CD2 LEU A 3 2.796 8.742 5.822 1.00 0.00 C ATOM 0 H LEU A 3 2.327 8.495 1.547 1.00 0.00 H new ATOM 0 HA LEU A 3 3.710 7.320 3.810 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.414 8.772 3.464 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.762 7.147 3.543 1.00 0.00 H new ATOM 0 HG LEU A 3 0.728 8.203 5.729 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.914 6.492 7.043 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.035 5.786 5.666 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.801 5.994 5.582 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.829 8.764 6.911 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.750 8.381 5.437 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.610 9.747 5.444 1.00 0.00 H new ATOM 48 N CYS A 4 3.739 5.149 2.238 1.00 0.00 N ATOM 49 CA CYS A 4 3.696 3.755 1.826 1.00 0.00 C ATOM 50 C CYS A 4 3.513 2.821 3.021 1.00 0.00 C ATOM 51 O CYS A 4 4.147 2.991 4.063 1.00 0.00 O ATOM 52 CB CYS A 4 4.971 3.374 1.078 1.00 0.00 C ATOM 53 SG CYS A 4 5.387 4.467 -0.322 1.00 0.00 S ATOM 0 H CYS A 4 4.639 5.605 2.087 1.00 0.00 H new ATOM 0 HA CYS A 4 2.838 3.643 1.163 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.803 3.375 1.782 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.868 2.354 0.707 1.00 0.00 H new ATOM 58 N TYR A 5 2.657 1.826 2.846 1.00 0.00 N ATOM 59 CA TYR A 5 2.381 0.839 3.879 1.00 0.00 C ATOM 60 C TYR A 5 1.870 -0.446 3.241 1.00 0.00 C ATOM 61 O TYR A 5 1.448 -0.442 2.087 1.00 0.00 O ATOM 62 CB TYR A 5 1.388 1.373 4.930 1.00 0.00 C ATOM 63 CG TYR A 5 0.201 2.149 4.381 1.00 0.00 C ATOM 64 CD1 TYR A 5 -0.577 1.657 3.338 1.00 0.00 C ATOM 65 CD2 TYR A 5 -0.146 3.377 4.932 1.00 0.00 C ATOM 66 CE1 TYR A 5 -1.662 2.370 2.860 1.00 0.00 C ATOM 67 CE2 TYR A 5 -1.230 4.092 4.462 1.00 0.00 C ATOM 68 CZ TYR A 5 -1.984 3.587 3.426 1.00 0.00 C ATOM 69 OH TYR A 5 -3.065 4.299 2.958 1.00 0.00 O ATOM 0 H TYR A 5 2.133 1.680 1.983 1.00 0.00 H new ATOM 0 HA TYR A 5 3.311 0.626 4.405 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.011 0.530 5.508 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.931 2.017 5.622 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.330 0.704 2.895 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.443 3.779 5.743 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.254 1.976 2.047 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.485 5.043 4.905 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.256 4.034 2.034 1.00 0.00 H new ATOM 79 N CYS A 6 1.943 -1.546 3.971 1.00 0.00 N ATOM 80 CA CYS A 6 1.510 -2.831 3.443 1.00 0.00 C ATOM 81 C CYS A 6 -0.007 -2.986 3.493 1.00 0.00 C ATOM 82 O CYS A 6 -0.611 -2.985 4.566 1.00 0.00 O ATOM 83 CB CYS A 6 2.179 -3.970 4.211 1.00 0.00 C ATOM 84 SG CYS A 6 3.996 -3.983 4.076 1.00 0.00 S ATOM 0 H CYS A 6 2.296 -1.577 4.927 1.00 0.00 H new ATOM 0 HA CYS A 6 1.812 -2.873 2.396 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.903 -3.897 5.263 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.790 -4.920 3.844 1.00 0.00 H new ATOM 89 N GLY A 7 -0.601 -3.140 2.320 1.00 0.00 N ATOM 90 CA GLY A 7 -2.028 -3.325 2.212 1.00 0.00 C ATOM 91 C GLY A 7 -2.400 -4.792 2.265 1.00 0.00 C ATOM 92 O GLY A 7 -1.578 -5.664 1.935 1.00 0.00 O ATOM 0 H GLY A 7 -0.107 -3.139 1.427 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.528 -2.792 3.021 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.383 -2.891 1.277 1.00 0.00 H new ATOM 96 N LYS A 8 -3.627 -5.066 2.689 1.00 0.00 N ATOM 97 CA LYS A 8 -4.120 -6.429 2.799 1.00 0.00 C ATOM 98 C LYS A 8 -4.776 -6.891 1.504 1.00 0.00 C ATOM 99 O LYS A 8 -5.875 -6.450 1.165 1.00 0.00 O ATOM 100 CB LYS A 8 -5.133 -6.536 3.944 1.00 0.00 C ATOM 101 CG LYS A 8 -4.521 -6.389 5.327 1.00 0.00 C ATOM 102 CD LYS A 8 -3.625 -7.568 5.670 1.00 0.00 C ATOM 103 CE LYS A 8 -4.413 -8.866 5.758 1.00 0.00 C ATOM 104 NZ LYS A 8 -3.533 -10.037 6.024 1.00 0.00 N ATOM 0 H LYS A 8 -4.303 -4.354 2.964 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.263 -7.072 3.002 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.897 -5.769 3.813 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.636 -7.501 3.881 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.943 -5.466 5.374 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.314 -6.306 6.070 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.846 -7.666 4.914 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.125 -7.381 6.620 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.157 -8.785 6.550 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.955 -9.025 4.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.634 -10.729 5.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.543 -9.722 6.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.806 -10.479 6.925 1.00 0.00 H new ATOM 118 N GLY A 9 -4.111 -7.797 0.799 1.00 0.00 N ATOM 119 CA GLY A 9 -4.651 -8.337 -0.438 1.00 0.00 C ATOM 120 C GLY A 9 -4.604 -7.376 -1.616 1.00 0.00 C ATOM 121 O GLY A 9 -4.324 -7.789 -2.739 1.00 0.00 O ATOM 0 H GLY A 9 -3.200 -8.171 1.063 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.098 -9.239 -0.698 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.686 -8.635 -0.269 1.00 0.00 H new ATOM 125 N HIS A 10 -4.898 -6.106 -1.371 1.00 0.00 N ATOM 126 CA HIS A 10 -4.906 -5.102 -2.428 1.00 0.00 C ATOM 127 C HIS A 10 -4.856 -3.698 -1.844 1.00 0.00 C ATOM 128 O HIS A 10 -5.290 -3.475 -0.714 1.00 0.00 O ATOM 129 CB HIS A 10 -6.149 -5.253 -3.328 1.00 0.00 C ATOM 130 CG HIS A 10 -7.477 -5.156 -2.616 1.00 0.00 C ATOM 131 ND1 HIS A 10 -8.687 -5.200 -3.282 1.00 0.00 N ATOM 132 CD2 HIS A 10 -7.787 -5.026 -1.300 1.00 0.00 C ATOM 133 CE1 HIS A 10 -9.674 -5.101 -2.410 1.00 0.00 C ATOM 134 NE2 HIS A 10 -9.154 -4.995 -1.202 1.00 0.00 N ATOM 0 H HIS A 10 -5.135 -5.745 -0.447 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.016 -5.260 -3.037 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.113 -4.485 -4.101 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.096 -6.217 -3.834 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.086 -4.959 -0.481 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -10.728 -5.106 -2.646 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -9.684 -4.905 -0.335 1.00 0.00 H new ATOM 143 N CYS A 11 -4.337 -2.764 -2.622 1.00 0.00 N ATOM 144 CA CYS A 11 -4.242 -1.377 -2.195 1.00 0.00 C ATOM 145 C CYS A 11 -5.592 -0.689 -2.348 1.00 0.00 C ATOM 146 O CYS A 11 -6.464 -1.162 -3.086 1.00 0.00 O ATOM 147 CB CYS A 11 -3.202 -0.627 -3.030 1.00 0.00 C ATOM 148 SG CYS A 11 -1.619 -1.508 -3.228 1.00 0.00 S ATOM 0 H CYS A 11 -3.973 -2.942 -3.558 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.939 -1.364 -1.148 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.620 -0.430 -4.017 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.010 0.340 -2.566 1.00 0.00 H new ATOM 153 N LYS A 12 -5.748 0.432 -1.669 1.00 0.00 N ATOM 154 CA LYS A 12 -6.966 1.219 -1.735 1.00 0.00 C ATOM 155 C LYS A 12 -6.950 2.067 -3.010 1.00 0.00 C ATOM 156 O LYS A 12 -5.881 2.397 -3.526 1.00 0.00 O ATOM 157 CB LYS A 12 -7.078 2.085 -0.467 1.00 0.00 C ATOM 158 CG LYS A 12 -7.578 3.505 -0.696 1.00 0.00 C ATOM 159 CD LYS A 12 -6.853 4.488 0.209 1.00 0.00 C ATOM 160 CE LYS A 12 -6.935 5.911 -0.321 1.00 0.00 C ATOM 161 NZ LYS A 12 -5.883 6.782 0.271 1.00 0.00 N ATOM 0 H LYS A 12 -5.033 0.823 -1.055 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.842 0.572 -1.776 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.749 1.589 0.235 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.098 2.134 0.009 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.426 3.784 -1.739 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.650 3.552 -0.506 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.285 4.447 1.209 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.807 4.194 0.301 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.831 5.901 -1.406 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.918 6.326 -0.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.861 7.691 -0.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.095 6.949 1.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.957 6.316 0.185 1.00 0.00 H new ATOM 175 N ARG A 13 -8.129 2.401 -3.526 1.00 0.00 N ATOM 176 CA ARG A 13 -8.227 3.201 -4.745 1.00 0.00 C ATOM 177 C ARG A 13 -7.409 4.491 -4.624 1.00 0.00 C ATOM 178 O ARG A 13 -7.481 5.196 -3.617 1.00 0.00 O ATOM 179 CB ARG A 13 -9.702 3.506 -5.076 1.00 0.00 C ATOM 180 CG ARG A 13 -10.542 3.966 -3.886 1.00 0.00 C ATOM 181 CD ARG A 13 -10.341 5.442 -3.576 1.00 0.00 C ATOM 182 NE ARG A 13 -10.881 6.313 -4.619 1.00 0.00 N ATOM 183 CZ ARG A 13 -10.580 7.609 -4.733 1.00 0.00 C ATOM 184 NH1 ARG A 13 -9.642 8.150 -3.958 1.00 0.00 N ATOM 185 NH2 ARG A 13 -11.195 8.355 -5.648 1.00 0.00 N ATOM 0 H ARG A 13 -9.026 2.132 -3.122 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.808 2.621 -5.568 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.735 4.277 -5.846 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.157 2.611 -5.500 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -11.596 3.781 -4.094 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.281 3.374 -3.009 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.820 5.679 -2.626 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -9.276 5.643 -3.455 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.525 5.907 -5.298 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -9.151 7.574 -3.274 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -9.415 9.140 -4.048 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -11.895 7.937 -6.261 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -10.966 9.345 -5.736 1.00 0.00 H new ATOM 199 N GLY A 14 -6.615 4.779 -5.645 1.00 0.00 N ATOM 200 CA GLY A 14 -5.788 5.970 -5.621 1.00 0.00 C ATOM 201 C GLY A 14 -4.346 5.671 -5.256 1.00 0.00 C ATOM 202 O GLY A 14 -3.438 6.414 -5.634 1.00 0.00 O ATOM 0 H GLY A 14 -6.528 4.211 -6.488 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.819 6.450 -6.599 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.201 6.680 -4.904 1.00 0.00 H new ATOM 206 N GLU A 15 -4.130 4.594 -4.515 1.00 0.00 N ATOM 207 CA GLU A 15 -2.786 4.212 -4.104 1.00 0.00 C ATOM 208 C GLU A 15 -2.086 3.444 -5.216 1.00 0.00 C ATOM 209 O GLU A 15 -2.730 2.749 -6.006 1.00 0.00 O ATOM 210 CB GLU A 15 -2.831 3.366 -2.832 1.00 0.00 C ATOM 211 CG GLU A 15 -3.827 3.872 -1.810 1.00 0.00 C ATOM 212 CD GLU A 15 -3.758 3.113 -0.507 1.00 0.00 C ATOM 213 OE1 GLU A 15 -3.741 1.867 -0.540 1.00 0.00 O ATOM 214 OE2 GLU A 15 -3.752 3.770 0.551 1.00 0.00 O ATOM 0 H GLU A 15 -4.867 3.970 -4.186 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.223 5.122 -3.898 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.082 2.339 -3.096 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.838 3.346 -2.382 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.642 4.929 -1.621 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.834 3.793 -2.219 1.00 0.00 H new ATOM 221 N ARG A 16 -0.771 3.566 -5.283 1.00 0.00 N ATOM 222 CA ARG A 16 -0.004 2.873 -6.301 1.00 0.00 C ATOM 223 C ARG A 16 0.797 1.744 -5.668 1.00 0.00 C ATOM 224 O ARG A 16 1.493 1.949 -4.673 1.00 0.00 O ATOM 225 CB ARG A 16 0.920 3.849 -7.033 1.00 0.00 C ATOM 226 CG ARG A 16 1.647 3.235 -8.222 1.00 0.00 C ATOM 227 CD ARG A 16 0.670 2.670 -9.248 1.00 0.00 C ATOM 228 NE ARG A 16 -0.254 3.686 -9.767 1.00 0.00 N ATOM 229 CZ ARG A 16 0.097 4.678 -10.594 1.00 0.00 C ATOM 230 NH1 ARG A 16 1.352 4.783 -11.025 1.00 0.00 N ATOM 231 NH2 ARG A 16 -0.814 5.558 -10.999 1.00 0.00 N ATOM 0 H ARG A 16 -0.215 4.137 -4.646 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.691 2.446 -7.031 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.333 4.700 -7.378 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.657 4.235 -6.328 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.275 3.990 -8.695 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.309 2.442 -7.874 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.230 2.236 -10.077 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.097 1.862 -8.792 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.231 3.632 -9.477 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.053 4.105 -10.725 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.613 5.541 -11.655 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -1.779 5.477 -10.679 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -0.548 6.314 -11.629 1.00 0.00 H new ATOM 245 N VAL A 17 0.684 0.555 -6.241 1.00 0.00 N ATOM 246 CA VAL A 17 1.390 -0.610 -5.732 1.00 0.00 C ATOM 247 C VAL A 17 2.902 -0.454 -5.910 1.00 0.00 C ATOM 248 O VAL A 17 3.386 -0.096 -6.986 1.00 0.00 O ATOM 249 CB VAL A 17 0.891 -1.913 -6.408 1.00 0.00 C ATOM 250 CG1 VAL A 17 1.009 -1.833 -7.925 1.00 0.00 C ATOM 251 CG2 VAL A 17 1.637 -3.127 -5.871 1.00 0.00 C ATOM 0 H VAL A 17 0.107 0.372 -7.062 1.00 0.00 H new ATOM 0 HA VAL A 17 1.177 -0.684 -4.666 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.165 -2.027 -6.162 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.651 -2.763 -8.367 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.409 -1.001 -8.293 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.052 -1.678 -8.201 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.268 -4.027 -6.362 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.703 -3.016 -6.070 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.475 -3.207 -4.796 1.00 0.00 H new ATOM 261 N ARG A 18 3.633 -0.704 -4.836 1.00 0.00 N ATOM 262 CA ARG A 18 5.081 -0.588 -4.840 1.00 0.00 C ATOM 263 C ARG A 18 5.728 -1.951 -5.062 1.00 0.00 C ATOM 264 O ARG A 18 6.710 -2.068 -5.798 1.00 0.00 O ATOM 265 CB ARG A 18 5.561 0.029 -3.520 1.00 0.00 C ATOM 266 CG ARG A 18 7.061 0.299 -3.451 1.00 0.00 C ATOM 267 CD ARG A 18 7.521 1.270 -4.533 1.00 0.00 C ATOM 268 NE ARG A 18 7.621 0.627 -5.844 1.00 0.00 N ATOM 269 CZ ARG A 18 7.915 1.268 -6.974 1.00 0.00 C ATOM 270 NH1 ARG A 18 8.173 2.573 -6.957 1.00 0.00 N ATOM 271 NH2 ARG A 18 7.956 0.598 -8.121 1.00 0.00 N ATOM 0 H ARG A 18 3.240 -0.992 -3.940 1.00 0.00 H new ATOM 0 HA ARG A 18 5.378 0.065 -5.660 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.029 0.967 -3.358 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.288 -0.638 -2.702 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.311 0.705 -2.471 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.603 -0.641 -3.554 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.822 2.104 -4.591 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.491 1.685 -4.258 1.00 0.00 H new ATOM 0 HE ARG A 18 7.455 -0.378 -5.896 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.146 3.087 -6.076 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.398 3.060 -7.825 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.763 -0.403 -8.134 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.181 1.085 -8.988 1.00 0.00 H new ATOM 285 N GLY A 19 5.171 -2.971 -4.422 1.00 0.00 N ATOM 286 CA GLY A 19 5.693 -4.317 -4.557 1.00 0.00 C ATOM 287 C GLY A 19 5.046 -5.273 -3.573 1.00 0.00 C ATOM 288 O GLY A 19 3.978 -4.982 -3.040 1.00 0.00 O ATOM 0 H GLY A 19 4.361 -2.889 -3.807 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.524 -4.672 -5.574 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.771 -4.306 -4.398 1.00 0.00 H new ATOM 292 N THR A 20 5.688 -6.402 -3.324 1.00 0.00 N ATOM 293 CA THR A 20 5.165 -7.394 -2.394 1.00 0.00 C ATOM 294 C THR A 20 5.654 -7.135 -0.972 1.00 0.00 C ATOM 295 O THR A 20 6.795 -6.727 -0.767 1.00 0.00 O ATOM 296 CB THR A 20 5.572 -8.813 -2.826 1.00 0.00 C ATOM 297 OG1 THR A 20 6.952 -8.823 -3.214 1.00 0.00 O ATOM 298 CG2 THR A 20 4.709 -9.299 -3.980 1.00 0.00 C ATOM 0 H THR A 20 6.577 -6.657 -3.754 1.00 0.00 H new ATOM 0 HA THR A 20 4.078 -7.311 -2.409 1.00 0.00 H new ATOM 0 HB THR A 20 5.425 -9.486 -1.981 1.00 0.00 H new ATOM 0 HG1 THR A 20 7.209 -9.729 -3.487 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.017 -10.305 -4.266 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.664 -9.314 -3.672 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.827 -8.627 -4.830 1.00 0.00 H new ATOM 306 N CYS A 21 4.791 -7.379 0.004 1.00 0.00 N ATOM 307 CA CYS A 21 5.148 -7.176 1.402 1.00 0.00 C ATOM 308 C CYS A 21 5.263 -8.518 2.119 1.00 0.00 C ATOM 309 O CYS A 21 6.175 -8.734 2.915 1.00 0.00 O ATOM 310 CB CYS A 21 4.114 -6.281 2.091 1.00 0.00 C ATOM 311 SG CYS A 21 4.450 -5.950 3.852 1.00 0.00 S ATOM 0 H CYS A 21 3.840 -7.717 -0.145 1.00 0.00 H new ATOM 0 HA CYS A 21 6.117 -6.678 1.447 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.064 -5.331 1.559 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.133 -6.748 2.003 1.00 0.00 H new ATOM 316 N GLY A 22 4.338 -9.424 1.825 1.00 0.00 N ATOM 317 CA GLY A 22 4.362 -10.734 2.442 1.00 0.00 C ATOM 318 C GLY A 22 3.167 -11.566 2.039 1.00 0.00 C ATOM 319 O GLY A 22 2.546 -11.301 1.005 1.00 0.00 O ATOM 0 H GLY A 22 3.571 -9.273 1.169 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.278 -11.252 2.159 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.380 -10.625 3.526 1.00 0.00 H new ATOM 323 N ILE A 23 2.829 -12.562 2.851 1.00 0.00 N ATOM 324 CA ILE A 23 1.689 -13.421 2.563 1.00 0.00 C ATOM 325 C ILE A 23 0.394 -12.619 2.594 1.00 0.00 C ATOM 326 O ILE A 23 -0.059 -12.170 3.646 1.00 0.00 O ATOM 327 CB ILE A 23 1.581 -14.643 3.514 1.00 0.00 C ATOM 328 CG1 ILE A 23 1.537 -14.233 5.003 1.00 0.00 C ATOM 329 CG2 ILE A 23 2.727 -15.611 3.255 1.00 0.00 C ATOM 330 CD1 ILE A 23 2.871 -13.806 5.588 1.00 0.00 C ATOM 0 H ILE A 23 3.327 -12.793 3.711 1.00 0.00 H new ATOM 0 HA ILE A 23 1.854 -13.818 1.561 1.00 0.00 H new ATOM 0 HB ILE A 23 0.635 -15.140 3.298 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.827 -13.414 5.118 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.153 -15.071 5.584 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.641 -16.464 3.928 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.685 -15.957 2.222 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.677 -15.105 3.429 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.739 -13.537 6.636 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.582 -14.628 5.511 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.251 -12.945 5.038 1.00 0.00 H new ATOM 342 N ARG A 24 -0.174 -12.428 1.412 1.00 0.00 N ATOM 343 CA ARG A 24 -1.402 -11.659 1.236 1.00 0.00 C ATOM 344 C ARG A 24 -1.178 -10.202 1.669 1.00 0.00 C ATOM 345 O ARG A 24 -2.099 -9.514 2.119 1.00 0.00 O ATOM 346 CB ARG A 24 -2.565 -12.298 2.011 1.00 0.00 C ATOM 347 CG ARG A 24 -3.942 -11.822 1.565 1.00 0.00 C ATOM 348 CD ARG A 24 -4.210 -12.162 0.103 1.00 0.00 C ATOM 349 NE ARG A 24 -4.232 -13.608 -0.135 1.00 0.00 N ATOM 350 CZ ARG A 24 -4.434 -14.166 -1.332 1.00 0.00 C ATOM 351 NH1 ARG A 24 -4.620 -13.402 -2.405 1.00 0.00 N ATOM 352 NH2 ARG A 24 -4.449 -15.491 -1.456 1.00 0.00 N ATOM 0 H ARG A 24 0.204 -12.803 0.542 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.670 -11.666 0.180 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.512 -13.381 1.898 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.443 -12.082 3.072 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.706 -12.282 2.192 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.018 -10.744 1.708 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.165 -11.731 -0.199 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.442 -11.705 -0.521 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.084 -14.227 0.662 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.609 -12.386 -2.316 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.774 -13.832 -3.317 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -4.306 -16.082 -0.637 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.603 -15.916 -2.370 1.00 0.00 H new ATOM 366 N PHE A 25 0.058 -9.739 1.502 1.00 0.00 N ATOM 367 CA PHE A 25 0.436 -8.371 1.833 1.00 0.00 C ATOM 368 C PHE A 25 1.204 -7.765 0.677 1.00 0.00 C ATOM 369 O PHE A 25 2.064 -8.422 0.083 1.00 0.00 O ATOM 370 CB PHE A 25 1.346 -8.289 3.064 1.00 0.00 C ATOM 371 CG PHE A 25 0.668 -8.368 4.403 1.00 0.00 C ATOM 372 CD1 PHE A 25 0.170 -9.563 4.885 1.00 0.00 C ATOM 373 CD2 PHE A 25 0.557 -7.234 5.193 1.00 0.00 C ATOM 374 CE1 PHE A 25 -0.426 -9.629 6.130 1.00 0.00 C ATOM 375 CE2 PHE A 25 -0.042 -7.292 6.435 1.00 0.00 C ATOM 376 CZ PHE A 25 -0.532 -8.493 6.906 1.00 0.00 C ATOM 0 H PHE A 25 0.824 -10.302 1.134 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.491 -7.836 2.040 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.077 -9.096 3.003 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.901 -7.352 3.017 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.247 -10.456 4.282 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.944 -6.293 4.832 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.809 -10.570 6.496 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.127 -6.399 7.037 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.997 -8.544 7.879 1.00 0.00 H new ATOM 386 N LEU A 26 0.934 -6.513 0.381 1.00 0.00 N ATOM 387 CA LEU A 26 1.644 -5.830 -0.690 1.00 0.00 C ATOM 388 C LEU A 26 1.938 -4.400 -0.275 1.00 0.00 C ATOM 389 O LEU A 26 1.142 -3.777 0.414 1.00 0.00 O ATOM 390 CB LEU A 26 0.864 -5.873 -2.017 1.00 0.00 C ATOM 391 CG LEU A 26 -0.387 -4.995 -2.106 1.00 0.00 C ATOM 392 CD1 LEU A 26 -0.883 -4.937 -3.541 1.00 0.00 C ATOM 393 CD2 LEU A 26 -1.490 -5.515 -1.202 1.00 0.00 C ATOM 0 H LEU A 26 0.234 -5.946 0.860 1.00 0.00 H new ATOM 0 HA LEU A 26 2.585 -6.353 -0.863 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.542 -5.583 -2.820 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.570 -6.905 -2.206 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.118 -3.992 -1.774 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.773 -4.310 -3.593 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.105 -4.516 -4.178 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.127 -5.943 -3.882 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.365 -4.870 -1.288 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.756 -6.529 -1.499 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.142 -5.519 -0.169 1.00 0.00 H new ATOM 405 N TYR A 27 3.089 -3.888 -0.672 1.00 0.00 N ATOM 406 CA TYR A 27 3.469 -2.535 -0.312 1.00 0.00 C ATOM 407 C TYR A 27 2.734 -1.553 -1.207 1.00 0.00 C ATOM 408 O TYR A 27 2.815 -1.644 -2.431 1.00 0.00 O ATOM 409 CB TYR A 27 4.984 -2.352 -0.446 1.00 0.00 C ATOM 410 CG TYR A 27 5.562 -1.339 0.518 1.00 0.00 C ATOM 411 CD1 TYR A 27 5.187 -1.337 1.856 1.00 0.00 C ATOM 412 CD2 TYR A 27 6.487 -0.394 0.096 1.00 0.00 C ATOM 413 CE1 TYR A 27 5.715 -0.421 2.745 1.00 0.00 C ATOM 414 CE2 TYR A 27 7.022 0.526 0.979 1.00 0.00 C ATOM 415 CZ TYR A 27 6.632 0.509 2.303 1.00 0.00 C ATOM 416 OH TYR A 27 7.161 1.424 3.185 1.00 0.00 O ATOM 0 H TYR A 27 3.774 -4.386 -1.241 1.00 0.00 H new ATOM 0 HA TYR A 27 3.196 -2.348 0.727 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.473 -3.313 -0.286 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.215 -2.043 -1.465 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.470 -2.064 2.207 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.794 -0.377 -0.939 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.411 -0.433 3.781 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.741 1.254 0.634 1.00 0.00 H new ATOM 0 HH TYR A 27 7.792 2.006 2.713 1.00 0.00 H new ATOM 426 N CYS A 28 1.996 -0.643 -0.600 1.00 0.00 N ATOM 427 CA CYS A 28 1.221 0.326 -1.350 1.00 0.00 C ATOM 428 C CYS A 28 1.625 1.748 -0.993 1.00 0.00 C ATOM 429 O CYS A 28 1.860 2.060 0.173 1.00 0.00 O ATOM 430 CB CYS A 28 -0.270 0.130 -1.067 1.00 0.00 C ATOM 431 SG CYS A 28 -0.866 -1.570 -1.346 1.00 0.00 S ATOM 0 H CYS A 28 1.917 -0.555 0.413 1.00 0.00 H new ATOM 0 HA CYS A 28 1.418 0.169 -2.410 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.472 0.409 -0.033 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.841 0.811 -1.698 1.00 0.00 H new ATOM 436 N CYS A 29 1.689 2.606 -1.999 1.00 0.00 N ATOM 437 CA CYS A 29 2.042 4.001 -1.801 1.00 0.00 C ATOM 438 C CYS A 29 0.892 4.877 -2.288 1.00 0.00 C ATOM 439 O CYS A 29 0.752 5.129 -3.487 1.00 0.00 O ATOM 440 CB CYS A 29 3.332 4.339 -2.549 1.00 0.00 C ATOM 441 SG CYS A 29 4.797 3.424 -1.962 1.00 0.00 S ATOM 0 H CYS A 29 1.499 2.356 -2.970 1.00 0.00 H new ATOM 0 HA CYS A 29 2.214 4.186 -0.741 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.189 4.132 -3.610 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.524 5.408 -2.456 1.00 0.00 H new ATOM 446 N PRO A 30 0.021 5.311 -1.367 1.00 0.00 N ATOM 447 CA PRO A 30 -1.150 6.122 -1.705 1.00 0.00 C ATOM 448 C PRO A 30 -0.821 7.509 -2.230 1.00 0.00 C ATOM 449 O PRO A 30 0.017 8.227 -1.680 1.00 0.00 O ATOM 450 CB PRO A 30 -1.921 6.219 -0.392 1.00 0.00 C ATOM 451 CG PRO A 30 -0.916 5.953 0.673 1.00 0.00 C ATOM 452 CD PRO A 30 0.084 5.005 0.073 1.00 0.00 C ATOM 0 HA PRO A 30 -1.708 5.660 -2.520 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.370 7.205 -0.272 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.733 5.492 -0.358 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.434 6.877 0.994 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.387 5.517 1.554 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.084 5.168 0.475 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.176 3.966 0.275 1.00 0.00 H new ATOM 460 N ARG A 31 -1.511 7.880 -3.295 1.00 0.00 N ATOM 461 CA ARG A 31 -1.337 9.184 -3.909 1.00 0.00 C ATOM 462 C ARG A 31 -2.662 9.944 -3.876 1.00 0.00 C ATOM 463 O ARG A 31 -2.697 11.165 -4.039 1.00 0.00 O ATOM 464 CB ARG A 31 -0.829 9.047 -5.349 1.00 0.00 C ATOM 465 CG ARG A 31 -0.214 10.325 -5.898 1.00 0.00 C ATOM 466 CD ARG A 31 1.052 10.695 -5.138 1.00 0.00 C ATOM 467 NE ARG A 31 1.556 12.024 -5.500 1.00 0.00 N ATOM 468 CZ ARG A 31 0.980 13.173 -5.129 1.00 0.00 C ATOM 469 NH1 ARG A 31 -0.113 13.167 -4.369 1.00 0.00 N ATOM 470 NH2 ARG A 31 1.506 14.333 -5.517 1.00 0.00 N ATOM 0 H ARG A 31 -2.203 7.289 -3.756 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.590 9.743 -3.345 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.087 8.249 -5.390 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.657 8.746 -5.991 1.00 0.00 H new ATOM 0 HG2 ARG A 31 0.018 10.196 -6.955 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.935 11.139 -5.827 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.851 10.666 -4.067 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.823 9.951 -5.338 1.00 0.00 H new ATOM 0 HE ARG A 31 2.400 12.075 -6.071 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.518 12.282 -4.065 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -0.546 14.048 -4.091 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.346 14.344 -6.096 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.069 15.211 -5.236 1.00 0.00 H new ATOM 484 N ARG A 32 -3.741 9.197 -3.646 1.00 0.00 N ATOM 485 CA ARG A 32 -5.089 9.746 -3.560 1.00 0.00 C ATOM 486 C ARG A 32 -5.854 9.026 -2.454 1.00 0.00 C ATOM 487 O ARG A 32 -5.209 8.611 -1.468 1.00 0.00 O ATOM 488 CB ARG A 32 -5.842 9.578 -4.885 1.00 0.00 C ATOM 489 CG ARG A 32 -5.292 10.402 -6.036 1.00 0.00 C ATOM 490 CD ARG A 32 -5.414 11.896 -5.773 1.00 0.00 C ATOM 491 NE ARG A 32 -5.045 12.682 -6.952 1.00 0.00 N ATOM 492 CZ ARG A 32 -5.087 14.014 -7.012 1.00 0.00 C ATOM 493 NH1 ARG A 32 -5.473 14.719 -5.953 1.00 0.00 N ATOM 494 NH2 ARG A 32 -4.742 14.638 -8.134 1.00 0.00 N ATOM 495 OXT ARG A 32 -7.082 8.845 -2.593 1.00 0.00 O ATOM 0 H ARG A 32 -3.701 8.186 -3.513 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.013 10.811 -3.340 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -5.822 8.525 -5.168 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -6.887 9.847 -4.730 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.245 10.146 -6.198 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.827 10.150 -6.951 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -6.438 12.133 -5.483 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.773 12.172 -4.936 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.735 12.178 -7.783 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.738 14.242 -5.092 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.504 15.737 -6.002 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.446 14.098 -8.947 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.774 15.656 -8.182 1.00 0.00 H new TER 509 ARG A 32