USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=7 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+ -147:sc= 0.0335 (180deg=0) USER MOD Single : A 5 TYR OH : rot -71:sc= 1.22 USER MOD Single : A 8 LYS NZ :NH3+ -171:sc=-0.00356 (180deg=-0.105) USER MOD Single : A 10 HIS : no HE2:sc= 0.349 K(o=0.35,f=-3.9!) USER MOD Single : A 12 LYS NZ :NH3+ -139:sc= 1.15 (180deg=-1.06) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0209 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.319 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.737 12.603 1.801 1.00 0.00 N ATOM 2 CA GLY A 1 4.223 12.597 1.844 1.00 0.00 C ATOM 3 C GLY A 1 4.767 11.193 1.725 1.00 0.00 C ATOM 4 O GLY A 1 4.188 10.373 1.017 1.00 0.00 O ATOM 0 H1 GLY A 1 2.407 13.474 1.338 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.402 11.777 1.265 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.361 12.562 2.770 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.615 13.212 1.034 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.564 13.044 2.778 1.00 0.00 H new ATOM 10 N LEU A 2 5.859 10.909 2.425 1.00 0.00 N ATOM 11 CA LEU A 2 6.460 9.580 2.398 1.00 0.00 C ATOM 12 C LEU A 2 5.665 8.626 3.288 1.00 0.00 C ATOM 13 O LEU A 2 6.071 8.308 4.403 1.00 0.00 O ATOM 14 CB LEU A 2 7.925 9.638 2.847 1.00 0.00 C ATOM 15 CG LEU A 2 8.698 8.320 2.725 1.00 0.00 C ATOM 16 CD1 LEU A 2 8.784 7.881 1.269 1.00 0.00 C ATOM 17 CD2 LEU A 2 10.089 8.459 3.324 1.00 0.00 C ATOM 0 H LEU A 2 6.346 11.581 3.018 1.00 0.00 H new ATOM 0 HA LEU A 2 6.434 9.208 1.374 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.439 10.398 2.258 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.957 9.965 3.886 1.00 0.00 H new ATOM 0 HG LEU A 2 8.159 7.554 3.282 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.336 6.944 1.204 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.779 7.738 0.872 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.298 8.646 0.688 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.623 7.513 3.228 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.636 9.240 2.796 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.006 8.724 4.378 1.00 0.00 H new ATOM 29 N LEU A 3 4.524 8.187 2.786 1.00 0.00 N ATOM 30 CA LEU A 3 3.663 7.279 3.521 1.00 0.00 C ATOM 31 C LEU A 3 3.439 6.030 2.681 1.00 0.00 C ATOM 32 O LEU A 3 3.014 6.123 1.532 1.00 0.00 O ATOM 33 CB LEU A 3 2.328 7.972 3.846 1.00 0.00 C ATOM 34 CG LEU A 3 1.519 7.378 5.010 1.00 0.00 C ATOM 35 CD1 LEU A 3 0.416 8.338 5.428 1.00 0.00 C ATOM 36 CD2 LEU A 3 0.914 6.033 4.634 1.00 0.00 C ATOM 0 H LEU A 3 4.171 8.448 1.865 1.00 0.00 H new ATOM 0 HA LEU A 3 4.132 6.995 4.463 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.532 9.019 4.070 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.706 7.952 2.951 1.00 0.00 H new ATOM 0 HG LEU A 3 2.202 7.225 5.845 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.150 7.905 6.253 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.857 9.283 5.746 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.251 8.515 4.584 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.348 5.640 5.479 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.249 6.159 3.779 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.710 5.336 4.374 1.00 0.00 H new ATOM 48 N CYS A 4 3.736 4.876 3.254 1.00 0.00 N ATOM 49 CA CYS A 4 3.579 3.606 2.561 1.00 0.00 C ATOM 50 C CYS A 4 3.251 2.510 3.567 1.00 0.00 C ATOM 51 O CYS A 4 3.714 2.557 4.707 1.00 0.00 O ATOM 52 CB CYS A 4 4.864 3.237 1.810 1.00 0.00 C ATOM 53 SG CYS A 4 5.470 4.490 0.631 1.00 0.00 S ATOM 0 H CYS A 4 4.091 4.791 4.207 1.00 0.00 H new ATOM 0 HA CYS A 4 2.766 3.703 1.841 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.648 3.042 2.541 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.694 2.306 1.269 1.00 0.00 H new ATOM 58 N TYR A 5 2.460 1.529 3.153 1.00 0.00 N ATOM 59 CA TYR A 5 2.089 0.430 4.035 1.00 0.00 C ATOM 60 C TYR A 5 1.661 -0.789 3.231 1.00 0.00 C ATOM 61 O TYR A 5 1.250 -0.670 2.075 1.00 0.00 O ATOM 62 CB TYR A 5 0.983 0.851 5.020 1.00 0.00 C ATOM 63 CG TYR A 5 -0.263 1.439 4.383 1.00 0.00 C ATOM 64 CD1 TYR A 5 -1.131 0.656 3.627 1.00 0.00 C ATOM 65 CD2 TYR A 5 -0.572 2.783 4.547 1.00 0.00 C ATOM 66 CE1 TYR A 5 -2.265 1.198 3.054 1.00 0.00 C ATOM 67 CE2 TYR A 5 -1.706 3.330 3.977 1.00 0.00 C ATOM 68 CZ TYR A 5 -2.548 2.535 3.233 1.00 0.00 C ATOM 69 OH TYR A 5 -3.673 3.081 2.661 1.00 0.00 O ATOM 0 H TYR A 5 2.064 1.471 2.215 1.00 0.00 H new ATOM 0 HA TYR A 5 2.970 0.162 4.619 1.00 0.00 H new ATOM 0 HB2 TYR A 5 0.694 -0.019 5.609 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.396 1.583 5.714 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.914 -0.393 3.486 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.085 3.411 5.130 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.927 0.577 2.468 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.931 4.377 4.115 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.552 3.137 1.690 1.00 0.00 H new ATOM 79 N CYS A 6 1.781 -1.960 3.839 1.00 0.00 N ATOM 80 CA CYS A 6 1.413 -3.201 3.178 1.00 0.00 C ATOM 81 C CYS A 6 -0.080 -3.475 3.325 1.00 0.00 C ATOM 82 O CYS A 6 -0.551 -3.854 4.404 1.00 0.00 O ATOM 83 CB CYS A 6 2.212 -4.374 3.747 1.00 0.00 C ATOM 84 SG CYS A 6 4.014 -4.240 3.512 1.00 0.00 S ATOM 0 H CYS A 6 2.131 -2.076 4.790 1.00 0.00 H new ATOM 0 HA CYS A 6 1.646 -3.094 2.119 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.002 -4.458 4.813 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.864 -5.295 3.280 1.00 0.00 H new ATOM 89 N GLY A 7 -0.810 -3.302 2.234 1.00 0.00 N ATOM 90 CA GLY A 7 -2.232 -3.551 2.235 1.00 0.00 C ATOM 91 C GLY A 7 -2.528 -5.035 2.205 1.00 0.00 C ATOM 92 O GLY A 7 -1.857 -5.792 1.500 1.00 0.00 O ATOM 0 H GLY A 7 -0.435 -2.990 1.338 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.681 -3.106 3.123 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.689 -3.069 1.371 1.00 0.00 H new ATOM 96 N LYS A 8 -3.521 -5.455 2.974 1.00 0.00 N ATOM 97 CA LYS A 8 -3.894 -6.860 3.028 1.00 0.00 C ATOM 98 C LYS A 8 -4.944 -7.160 1.971 1.00 0.00 C ATOM 99 O LYS A 8 -6.045 -6.611 2.003 1.00 0.00 O ATOM 100 CB LYS A 8 -4.424 -7.243 4.418 1.00 0.00 C ATOM 101 CG LYS A 8 -3.382 -7.178 5.528 1.00 0.00 C ATOM 102 CD LYS A 8 -3.093 -5.746 5.958 1.00 0.00 C ATOM 103 CE LYS A 8 -1.961 -5.681 6.971 1.00 0.00 C ATOM 104 NZ LYS A 8 -2.272 -6.451 8.206 1.00 0.00 N ATOM 0 H LYS A 8 -4.082 -4.844 3.568 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.002 -7.454 2.831 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.251 -6.581 4.673 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.828 -8.255 4.374 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.732 -7.751 6.387 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.459 -7.647 5.187 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.834 -5.149 5.084 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.993 -5.307 6.389 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.049 -6.072 6.520 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.767 -4.641 7.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.548 -6.258 8.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.205 -6.166 8.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.281 -7.468 7.988 1.00 0.00 H new ATOM 118 N GLY A 9 -4.595 -8.023 1.029 1.00 0.00 N ATOM 119 CA GLY A 9 -5.515 -8.378 -0.034 1.00 0.00 C ATOM 120 C GLY A 9 -5.574 -7.329 -1.129 1.00 0.00 C ATOM 121 O GLY A 9 -5.570 -7.661 -2.312 1.00 0.00 O ATOM 0 H GLY A 9 -3.687 -8.486 0.981 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.214 -9.332 -0.466 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.512 -8.517 0.385 1.00 0.00 H new ATOM 125 N HIS A 10 -5.630 -6.063 -0.734 1.00 0.00 N ATOM 126 CA HIS A 10 -5.689 -4.958 -1.680 1.00 0.00 C ATOM 127 C HIS A 10 -5.391 -3.645 -0.971 1.00 0.00 C ATOM 128 O HIS A 10 -5.735 -3.474 0.199 1.00 0.00 O ATOM 129 CB HIS A 10 -7.068 -4.888 -2.365 1.00 0.00 C ATOM 130 CG HIS A 10 -8.201 -4.501 -1.452 1.00 0.00 C ATOM 131 ND1 HIS A 10 -8.387 -3.217 -0.971 1.00 0.00 N ATOM 132 CD2 HIS A 10 -9.204 -5.242 -0.926 1.00 0.00 C ATOM 133 CE1 HIS A 10 -9.451 -3.191 -0.190 1.00 0.00 C ATOM 134 NE2 HIS A 10 -9.966 -4.406 -0.145 1.00 0.00 N ATOM 0 H HIS A 10 -5.636 -5.776 0.245 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.935 -5.129 -2.449 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.017 -4.170 -3.184 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.290 -5.860 -2.806 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -7.794 -2.415 -1.186 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -9.374 -6.296 -1.090 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -9.835 -2.323 0.325 1.00 0.00 H new ATOM 143 N CYS A 11 -4.759 -2.731 -1.681 1.00 0.00 N ATOM 144 CA CYS A 11 -4.420 -1.429 -1.126 1.00 0.00 C ATOM 145 C CYS A 11 -5.587 -0.451 -1.294 1.00 0.00 C ATOM 146 O CYS A 11 -6.722 -0.866 -1.567 1.00 0.00 O ATOM 147 CB CYS A 11 -3.171 -0.893 -1.822 1.00 0.00 C ATOM 148 SG CYS A 11 -1.735 -2.008 -1.721 1.00 0.00 S ATOM 0 H CYS A 11 -4.467 -2.864 -2.649 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.221 -1.536 -0.060 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.402 -0.708 -2.871 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.905 0.067 -1.381 1.00 0.00 H new ATOM 153 N LYS A 12 -5.302 0.838 -1.139 1.00 0.00 N ATOM 154 CA LYS A 12 -6.312 1.882 -1.281 1.00 0.00 C ATOM 155 C LYS A 12 -6.563 2.192 -2.759 1.00 0.00 C ATOM 156 O LYS A 12 -5.662 2.076 -3.591 1.00 0.00 O ATOM 157 CB LYS A 12 -5.857 3.155 -0.553 1.00 0.00 C ATOM 158 CG LYS A 12 -6.870 4.292 -0.586 1.00 0.00 C ATOM 159 CD LYS A 12 -6.224 5.635 -0.263 1.00 0.00 C ATOM 160 CE LYS A 12 -5.614 5.655 1.131 1.00 0.00 C ATOM 161 NZ LYS A 12 -4.975 6.963 1.441 1.00 0.00 N ATOM 0 H LYS A 12 -4.371 1.187 -0.913 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.241 1.525 -0.837 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.640 2.907 0.486 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.925 3.501 -0.999 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.332 4.339 -1.572 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.667 4.090 0.130 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.451 5.852 -1.000 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.971 6.425 -0.343 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.389 5.446 1.869 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.872 4.860 1.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.078 6.801 1.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.790 7.477 0.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.610 7.526 2.042 1.00 0.00 H new ATOM 175 N ARG A 13 -7.783 2.604 -3.082 1.00 0.00 N ATOM 176 CA ARG A 13 -8.121 2.952 -4.453 1.00 0.00 C ATOM 177 C ARG A 13 -7.354 4.210 -4.860 1.00 0.00 C ATOM 178 O ARG A 13 -7.526 5.266 -4.257 1.00 0.00 O ATOM 179 CB ARG A 13 -9.633 3.181 -4.586 1.00 0.00 C ATOM 180 CG ARG A 13 -10.080 3.562 -5.991 1.00 0.00 C ATOM 181 CD ARG A 13 -9.858 2.427 -6.981 1.00 0.00 C ATOM 182 NE ARG A 13 -10.711 1.264 -6.705 1.00 0.00 N ATOM 183 CZ ARG A 13 -12.041 1.244 -6.867 1.00 0.00 C ATOM 184 NH1 ARG A 13 -12.681 2.318 -7.322 1.00 0.00 N ATOM 185 NH2 ARG A 13 -12.729 0.142 -6.581 1.00 0.00 N ATOM 0 H ARG A 13 -8.549 2.704 -2.416 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.840 2.131 -5.113 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -10.156 2.274 -4.283 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.933 3.968 -3.894 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -11.136 3.830 -5.976 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.531 4.444 -6.320 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.055 2.787 -7.991 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -8.812 2.122 -6.950 1.00 0.00 H new ATOM 0 HE ARG A 13 -10.260 0.414 -6.367 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.159 3.164 -7.550 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.694 2.295 -7.443 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.244 -0.687 -6.238 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.741 0.126 -6.704 1.00 0.00 H new ATOM 199 N GLY A 14 -6.498 4.083 -5.865 1.00 0.00 N ATOM 200 CA GLY A 14 -5.706 5.214 -6.312 1.00 0.00 C ATOM 201 C GLY A 14 -4.319 5.218 -5.694 1.00 0.00 C ATOM 202 O GLY A 14 -3.512 6.112 -5.954 1.00 0.00 O ATOM 0 H GLY A 14 -6.337 3.217 -6.379 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.619 5.189 -7.398 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.220 6.140 -6.055 1.00 0.00 H new ATOM 206 N GLU A 15 -4.042 4.206 -4.882 1.00 0.00 N ATOM 207 CA GLU A 15 -2.751 4.068 -4.224 1.00 0.00 C ATOM 208 C GLU A 15 -1.736 3.509 -5.216 1.00 0.00 C ATOM 209 O GLU A 15 -2.101 2.765 -6.127 1.00 0.00 O ATOM 210 CB GLU A 15 -2.895 3.136 -3.026 1.00 0.00 C ATOM 211 CG GLU A 15 -1.970 3.453 -1.872 1.00 0.00 C ATOM 212 CD GLU A 15 -2.516 2.940 -0.559 1.00 0.00 C ATOM 213 OE1 GLU A 15 -2.713 1.718 -0.433 1.00 0.00 O ATOM 214 OE2 GLU A 15 -2.783 3.764 0.337 1.00 0.00 O ATOM 0 H GLU A 15 -4.703 3.461 -4.662 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.403 5.040 -3.875 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.925 3.176 -2.672 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.710 2.113 -3.353 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.992 3.009 -2.057 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.824 4.531 -1.809 1.00 0.00 H new ATOM 221 N ARG A 16 -0.472 3.873 -5.066 1.00 0.00 N ATOM 222 CA ARG A 16 0.542 3.390 -5.989 1.00 0.00 C ATOM 223 C ARG A 16 1.295 2.198 -5.418 1.00 0.00 C ATOM 224 O ARG A 16 1.911 2.286 -4.356 1.00 0.00 O ATOM 225 CB ARG A 16 1.511 4.508 -6.373 1.00 0.00 C ATOM 226 CG ARG A 16 0.845 5.652 -7.127 1.00 0.00 C ATOM 227 CD ARG A 16 -0.042 5.142 -8.261 1.00 0.00 C ATOM 228 NE ARG A 16 0.700 4.350 -9.251 1.00 0.00 N ATOM 229 CZ ARG A 16 1.555 4.863 -10.142 1.00 0.00 C ATOM 230 NH1 ARG A 16 1.741 6.176 -10.214 1.00 0.00 N ATOM 231 NH2 ARG A 16 2.208 4.059 -10.977 1.00 0.00 N ATOM 0 H ARG A 16 -0.128 4.489 -4.329 1.00 0.00 H new ATOM 0 HA ARG A 16 0.029 3.057 -6.891 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.978 4.901 -5.470 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.309 4.092 -6.989 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.246 6.244 -6.435 1.00 0.00 H new ATOM 0 HG3 ARG A 16 1.610 6.314 -7.533 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.844 4.534 -7.843 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.511 5.990 -8.759 1.00 0.00 H new ATOM 0 HE ARG A 16 0.553 3.341 -9.259 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.230 6.799 -9.588 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.394 6.562 -10.896 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.056 3.051 -10.938 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.860 4.451 -11.657 1.00 0.00 H new ATOM 245 N VAL A 17 1.232 1.090 -6.141 1.00 0.00 N ATOM 246 CA VAL A 17 1.894 -0.143 -5.743 1.00 0.00 C ATOM 247 C VAL A 17 3.408 -0.022 -5.895 1.00 0.00 C ATOM 248 O VAL A 17 3.901 0.526 -6.884 1.00 0.00 O ATOM 249 CB VAL A 17 1.394 -1.335 -6.589 1.00 0.00 C ATOM 250 CG1 VAL A 17 2.046 -2.636 -6.143 1.00 0.00 C ATOM 251 CG2 VAL A 17 -0.122 -1.445 -6.520 1.00 0.00 C ATOM 0 H VAL A 17 0.720 1.020 -7.021 1.00 0.00 H new ATOM 0 HA VAL A 17 1.651 -0.320 -4.695 1.00 0.00 H new ATOM 0 HB VAL A 17 1.680 -1.153 -7.625 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.675 -3.458 -6.756 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.127 -2.558 -6.256 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.803 -2.825 -5.097 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.453 -2.291 -7.123 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.429 -1.595 -5.485 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.571 -0.529 -6.903 1.00 0.00 H new ATOM 261 N ARG A 18 4.137 -0.536 -4.916 1.00 0.00 N ATOM 262 CA ARG A 18 5.590 -0.499 -4.943 1.00 0.00 C ATOM 263 C ARG A 18 6.158 -1.901 -5.121 1.00 0.00 C ATOM 264 O ARG A 18 7.131 -2.099 -5.844 1.00 0.00 O ATOM 265 CB ARG A 18 6.141 0.129 -3.661 1.00 0.00 C ATOM 266 CG ARG A 18 5.820 1.607 -3.523 1.00 0.00 C ATOM 267 CD ARG A 18 6.344 2.402 -4.709 1.00 0.00 C ATOM 268 NE ARG A 18 7.797 2.275 -4.857 1.00 0.00 N ATOM 269 CZ ARG A 18 8.485 2.766 -5.888 1.00 0.00 C ATOM 270 NH1 ARG A 18 7.853 3.405 -6.867 1.00 0.00 N ATOM 271 NH2 ARG A 18 9.805 2.612 -5.943 1.00 0.00 N ATOM 0 H ARG A 18 3.743 -0.986 -4.089 1.00 0.00 H new ATOM 0 HA ARG A 18 5.895 0.115 -5.790 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.735 -0.404 -2.801 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.223 -0.003 -3.637 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.741 1.740 -3.442 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.259 1.992 -2.603 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.855 2.058 -5.620 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.083 3.453 -4.585 1.00 0.00 H new ATOM 0 HE ARG A 18 8.312 1.782 -4.128 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.840 3.520 -6.830 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.381 3.780 -7.655 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.292 2.118 -5.196 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.330 2.988 -6.733 1.00 0.00 H new ATOM 285 N GLY A 19 5.542 -2.864 -4.452 1.00 0.00 N ATOM 286 CA GLY A 19 5.990 -4.238 -4.538 1.00 0.00 C ATOM 287 C GLY A 19 5.216 -5.127 -3.592 1.00 0.00 C ATOM 288 O GLY A 19 4.356 -4.646 -2.862 1.00 0.00 O ATOM 0 H GLY A 19 4.734 -2.716 -3.847 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.870 -4.599 -5.560 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.053 -4.292 -4.303 1.00 0.00 H new ATOM 292 N THR A 20 5.512 -6.413 -3.596 1.00 0.00 N ATOM 293 CA THR A 20 4.827 -7.348 -2.722 1.00 0.00 C ATOM 294 C THR A 20 5.541 -7.461 -1.381 1.00 0.00 C ATOM 295 O THR A 20 6.768 -7.508 -1.329 1.00 0.00 O ATOM 296 CB THR A 20 4.737 -8.740 -3.361 1.00 0.00 C ATOM 297 OG1 THR A 20 6.011 -9.103 -3.912 1.00 0.00 O ATOM 298 CG2 THR A 20 3.678 -8.773 -4.451 1.00 0.00 C ATOM 0 H THR A 20 6.222 -6.835 -4.195 1.00 0.00 H new ATOM 0 HA THR A 20 3.820 -6.963 -2.564 1.00 0.00 H new ATOM 0 HB THR A 20 4.455 -9.454 -2.588 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.950 -9.993 -4.318 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.635 -9.771 -4.887 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.707 -8.522 -4.023 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.931 -8.049 -5.226 1.00 0.00 H new ATOM 306 N CYS A 21 4.770 -7.515 -0.305 1.00 0.00 N ATOM 307 CA CYS A 21 5.347 -7.635 1.030 1.00 0.00 C ATOM 308 C CYS A 21 5.441 -9.099 1.428 1.00 0.00 C ATOM 309 O CYS A 21 6.412 -9.529 2.045 1.00 0.00 O ATOM 310 CB CYS A 21 4.515 -6.867 2.060 1.00 0.00 C ATOM 311 SG CYS A 21 4.330 -5.094 1.696 1.00 0.00 S ATOM 0 H CYS A 21 3.751 -7.478 -0.327 1.00 0.00 H new ATOM 0 HA CYS A 21 6.347 -7.203 1.007 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.525 -7.319 2.121 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.978 -6.979 3.041 1.00 0.00 H new ATOM 316 N GLY A 22 4.420 -9.858 1.066 1.00 0.00 N ATOM 317 CA GLY A 22 4.390 -11.264 1.381 1.00 0.00 C ATOM 318 C GLY A 22 3.076 -11.887 0.979 1.00 0.00 C ATOM 319 O GLY A 22 2.392 -11.375 0.088 1.00 0.00 O ATOM 0 H GLY A 22 3.605 -9.519 0.555 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.207 -11.771 0.869 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.549 -11.403 2.450 1.00 0.00 H new ATOM 323 N ILE A 23 2.712 -12.977 1.638 1.00 0.00 N ATOM 324 CA ILE A 23 1.465 -13.659 1.339 1.00 0.00 C ATOM 325 C ILE A 23 0.264 -12.756 1.604 1.00 0.00 C ATOM 326 O ILE A 23 -0.013 -12.383 2.741 1.00 0.00 O ATOM 327 CB ILE A 23 1.321 -14.974 2.137 1.00 0.00 C ATOM 328 CG1 ILE A 23 1.615 -14.746 3.626 1.00 0.00 C ATOM 329 CG2 ILE A 23 2.247 -16.038 1.563 1.00 0.00 C ATOM 330 CD1 ILE A 23 1.403 -15.977 4.484 1.00 0.00 C ATOM 0 H ILE A 23 3.262 -13.406 2.382 1.00 0.00 H new ATOM 0 HA ILE A 23 1.491 -13.908 0.278 1.00 0.00 H new ATOM 0 HB ILE A 23 0.292 -15.321 2.049 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.646 -14.410 3.736 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.977 -13.943 3.994 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.138 -16.961 2.133 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.988 -16.222 0.520 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.279 -15.694 1.625 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.630 -15.740 5.523 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.366 -16.302 4.404 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.061 -16.776 4.142 1.00 0.00 H new ATOM 342 N ARG A 24 -0.433 -12.412 0.524 1.00 0.00 N ATOM 343 CA ARG A 24 -1.616 -11.552 0.572 1.00 0.00 C ATOM 344 C ARG A 24 -1.268 -10.131 1.047 1.00 0.00 C ATOM 345 O ARG A 24 -2.142 -9.386 1.500 1.00 0.00 O ATOM 346 CB ARG A 24 -2.688 -12.178 1.479 1.00 0.00 C ATOM 347 CG ARG A 24 -4.076 -11.579 1.307 1.00 0.00 C ATOM 348 CD ARG A 24 -5.078 -12.217 2.258 1.00 0.00 C ATOM 349 NE ARG A 24 -6.430 -11.673 2.092 1.00 0.00 N ATOM 350 CZ ARG A 24 -7.205 -11.885 1.024 1.00 0.00 C ATOM 351 NH1 ARG A 24 -6.783 -12.658 0.026 1.00 0.00 N ATOM 352 NH2 ARG A 24 -8.412 -11.332 0.962 1.00 0.00 N ATOM 0 H ARG A 24 -0.192 -12.724 -0.417 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.011 -11.469 -0.441 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.739 -13.248 1.278 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.381 -12.063 2.519 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.035 -10.505 1.486 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.409 -11.718 0.278 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.099 -13.294 2.090 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.750 -12.061 3.286 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.804 -11.093 2.843 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.862 -13.094 0.073 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.381 -12.815 -0.786 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.745 -10.747 1.728 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.005 -11.492 0.148 1.00 0.00 H new ATOM 366 N PHE A 25 -0.002 -9.741 0.921 1.00 0.00 N ATOM 367 CA PHE A 25 0.416 -8.398 1.324 1.00 0.00 C ATOM 368 C PHE A 25 1.032 -7.645 0.155 1.00 0.00 C ATOM 369 O PHE A 25 1.863 -8.185 -0.584 1.00 0.00 O ATOM 370 CB PHE A 25 1.423 -8.426 2.473 1.00 0.00 C ATOM 371 CG PHE A 25 0.831 -8.657 3.840 1.00 0.00 C ATOM 372 CD1 PHE A 25 -0.078 -9.675 4.069 1.00 0.00 C ATOM 373 CD2 PHE A 25 1.201 -7.847 4.902 1.00 0.00 C ATOM 374 CE1 PHE A 25 -0.609 -9.882 5.327 1.00 0.00 C ATOM 375 CE2 PHE A 25 0.675 -8.050 6.164 1.00 0.00 C ATOM 376 CZ PHE A 25 -0.231 -9.068 6.376 1.00 0.00 C ATOM 0 H PHE A 25 0.745 -10.326 0.548 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.485 -7.887 1.662 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.155 -9.209 2.275 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.964 -7.480 2.484 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.376 -10.316 3.253 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.909 -7.047 4.742 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.319 -10.679 5.490 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.973 -7.412 6.983 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.644 -9.228 7.361 1.00 0.00 H new ATOM 386 N LEU A 26 0.631 -6.397 0.001 1.00 0.00 N ATOM 387 CA LEU A 26 1.133 -5.555 -1.078 1.00 0.00 C ATOM 388 C LEU A 26 1.563 -4.192 -0.542 1.00 0.00 C ATOM 389 O LEU A 26 0.804 -3.524 0.150 1.00 0.00 O ATOM 390 CB LEU A 26 0.044 -5.385 -2.141 1.00 0.00 C ATOM 391 CG LEU A 26 0.500 -4.763 -3.460 1.00 0.00 C ATOM 392 CD1 LEU A 26 1.513 -5.662 -4.152 1.00 0.00 C ATOM 393 CD2 LEU A 26 -0.695 -4.511 -4.367 1.00 0.00 C ATOM 0 H LEU A 26 -0.045 -5.938 0.612 1.00 0.00 H new ATOM 0 HA LEU A 26 2.004 -6.035 -1.525 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.389 -6.363 -2.352 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.752 -4.767 -1.725 1.00 0.00 H new ATOM 0 HG LEU A 26 0.979 -3.808 -3.244 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.826 -5.203 -5.090 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.381 -5.797 -3.506 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.059 -6.632 -4.357 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.354 -4.068 -5.303 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.199 -5.455 -4.575 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.389 -3.830 -3.874 1.00 0.00 H new ATOM 405 N TYR A 27 2.781 -3.786 -0.868 1.00 0.00 N ATOM 406 CA TYR A 27 3.308 -2.503 -0.424 1.00 0.00 C ATOM 407 C TYR A 27 2.803 -1.399 -1.341 1.00 0.00 C ATOM 408 O TYR A 27 3.051 -1.427 -2.548 1.00 0.00 O ATOM 409 CB TYR A 27 4.839 -2.536 -0.438 1.00 0.00 C ATOM 410 CG TYR A 27 5.494 -1.485 0.429 1.00 0.00 C ATOM 411 CD1 TYR A 27 5.086 -1.286 1.742 1.00 0.00 C ATOM 412 CD2 TYR A 27 6.531 -0.703 -0.061 1.00 0.00 C ATOM 413 CE1 TYR A 27 5.691 -0.335 2.541 1.00 0.00 C ATOM 414 CE2 TYR A 27 7.144 0.249 0.731 1.00 0.00 C ATOM 415 CZ TYR A 27 6.721 0.429 2.031 1.00 0.00 C ATOM 416 OH TYR A 27 7.327 1.377 2.824 1.00 0.00 O ATOM 0 H TYR A 27 3.426 -4.329 -1.441 1.00 0.00 H new ATOM 0 HA TYR A 27 2.969 -2.307 0.593 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.172 -3.520 -0.109 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.184 -2.409 -1.464 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.282 -1.885 2.145 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.864 -0.841 -1.079 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.360 -0.190 3.559 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.950 0.849 0.334 1.00 0.00 H new ATOM 0 HH TYR A 27 8.033 1.827 2.315 1.00 0.00 H new ATOM 426 N CYS A 28 2.090 -0.438 -0.778 1.00 0.00 N ATOM 427 CA CYS A 28 1.546 0.654 -1.566 1.00 0.00 C ATOM 428 C CYS A 28 1.764 1.994 -0.882 1.00 0.00 C ATOM 429 O CYS A 28 1.826 2.075 0.347 1.00 0.00 O ATOM 430 CB CYS A 28 0.055 0.431 -1.817 1.00 0.00 C ATOM 431 SG CYS A 28 -0.322 -1.048 -2.814 1.00 0.00 S ATOM 0 H CYS A 28 1.875 -0.392 0.218 1.00 0.00 H new ATOM 0 HA CYS A 28 2.073 0.673 -2.520 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.455 0.348 -0.857 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.352 1.308 -2.320 1.00 0.00 H new ATOM 436 N CYS A 29 1.878 3.039 -1.689 1.00 0.00 N ATOM 437 CA CYS A 29 2.081 4.386 -1.182 1.00 0.00 C ATOM 438 C CYS A 29 0.986 5.303 -1.717 1.00 0.00 C ATOM 439 O CYS A 29 0.867 5.507 -2.932 1.00 0.00 O ATOM 440 CB CYS A 29 3.454 4.915 -1.599 1.00 0.00 C ATOM 441 SG CYS A 29 4.843 3.811 -1.175 1.00 0.00 S ATOM 0 H CYS A 29 1.833 2.977 -2.706 1.00 0.00 H new ATOM 0 HA CYS A 29 2.036 4.363 -0.093 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.454 5.083 -2.676 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.617 5.883 -1.125 1.00 0.00 H new ATOM 446 N PRO A 30 0.147 5.839 -0.824 1.00 0.00 N ATOM 447 CA PRO A 30 -0.957 6.709 -1.206 1.00 0.00 C ATOM 448 C PRO A 30 -0.543 8.146 -1.471 1.00 0.00 C ATOM 449 O PRO A 30 0.247 8.737 -0.730 1.00 0.00 O ATOM 450 CB PRO A 30 -1.885 6.662 -0.001 1.00 0.00 C ATOM 451 CG PRO A 30 -1.003 6.357 1.164 1.00 0.00 C ATOM 452 CD PRO A 30 0.187 5.602 0.630 1.00 0.00 C ATOM 0 HA PRO A 30 -1.404 6.371 -2.141 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.402 7.612 0.135 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.652 5.897 -0.125 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.687 7.275 1.659 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.536 5.762 1.906 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.117 5.966 1.067 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.120 4.539 0.862 1.00 0.00 H new ATOM 460 N ARG A 31 -1.132 8.717 -2.506 1.00 0.00 N ATOM 461 CA ARG A 31 -0.889 10.109 -2.849 1.00 0.00 C ATOM 462 C ARG A 31 -1.760 10.972 -1.945 1.00 0.00 C ATOM 463 O ARG A 31 -1.460 12.138 -1.676 1.00 0.00 O ATOM 464 CB ARG A 31 -1.203 10.370 -4.330 1.00 0.00 C ATOM 465 CG ARG A 31 -1.038 11.826 -4.754 1.00 0.00 C ATOM 466 CD ARG A 31 0.344 12.368 -4.409 1.00 0.00 C ATOM 467 NE ARG A 31 1.416 11.718 -5.169 1.00 0.00 N ATOM 468 CZ ARG A 31 1.696 11.974 -6.450 1.00 0.00 C ATOM 469 NH1 ARG A 31 0.999 12.887 -7.123 1.00 0.00 N ATOM 470 NH2 ARG A 31 2.687 11.324 -7.055 1.00 0.00 N ATOM 0 H ARG A 31 -1.784 8.237 -3.126 1.00 0.00 H new ATOM 0 HA ARG A 31 0.162 10.355 -2.699 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.551 9.748 -4.944 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.227 10.057 -4.534 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.203 11.912 -5.828 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.799 12.434 -4.265 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.367 13.441 -4.602 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.527 12.232 -3.343 1.00 0.00 H new ATOM 0 HE ARG A 31 1.987 11.023 -4.687 1.00 0.00 H new ATOM 0 HH11 ARG A 31 0.246 13.396 -6.661 1.00 0.00 H new ATOM 0 HH12 ARG A 31 1.218 13.077 -8.101 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.231 10.632 -6.541 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.902 11.518 -8.033 1.00 0.00 H new ATOM 484 N ARG A 32 -2.833 10.356 -1.471 1.00 0.00 N ATOM 485 CA ARG A 32 -3.786 10.986 -0.582 1.00 0.00 C ATOM 486 C ARG A 32 -4.569 9.882 0.120 1.00 0.00 C ATOM 487 O ARG A 32 -5.138 10.128 1.197 1.00 0.00 O ATOM 488 CB ARG A 32 -4.728 11.900 -1.373 1.00 0.00 C ATOM 489 CG ARG A 32 -5.716 12.667 -0.511 1.00 0.00 C ATOM 490 CD ARG A 32 -6.606 13.570 -1.353 1.00 0.00 C ATOM 491 NE ARG A 32 -5.841 14.589 -2.085 1.00 0.00 N ATOM 492 CZ ARG A 32 -5.170 15.593 -1.509 1.00 0.00 C ATOM 493 NH1 ARG A 32 -5.155 15.724 -0.185 1.00 0.00 N ATOM 494 NH2 ARG A 32 -4.508 16.469 -2.262 1.00 0.00 N ATOM 495 OXT ARG A 32 -4.574 8.749 -0.413 1.00 0.00 O ATOM 0 H ARG A 32 -3.066 9.390 -1.699 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.270 11.604 0.153 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.132 12.612 -1.944 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.282 11.298 -2.093 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -6.334 11.965 0.049 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.174 13.267 0.220 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -7.167 12.962 -2.063 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -7.334 14.061 -0.708 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.820 14.527 -3.103 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.658 15.056 0.399 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.641 16.492 0.246 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.513 16.375 -3.278 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.996 17.235 -1.823 1.00 0.00 H new TER 509 ARG A 32