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 Set 1.1: A 5 TYR OH : rot -38:sc= 0.919 USER MOD Set 1.2: A 12 LYS NZ :NH3+ 178:sc= 0.671 (180deg=0.704) USER MOD Single : A 1 GLY N :NH3+ -132:sc= 0.0433 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -168:sc= -0.0092 (180deg=-0.155) USER MOD Single : A 10 HIS : no HE2:sc= 0.942 K(o=0.94,f=-5.4!) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.032 12.222 1.881 1.00 0.00 N ATOM 2 CA GLY A 1 8.733 10.779 1.703 1.00 0.00 C ATOM 3 C GLY A 1 7.338 10.571 1.163 1.00 0.00 C ATOM 4 O GLY A 1 6.846 11.399 0.402 1.00 0.00 O ATOM 0 H1 GLY A 1 9.960 12.438 1.463 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.299 12.789 1.409 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.047 12.451 2.895 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.459 10.336 1.021 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.837 10.263 2.658 1.00 0.00 H new ATOM 10 N LEU A 2 6.700 9.480 1.568 1.00 0.00 N ATOM 11 CA LEU A 2 5.348 9.166 1.124 1.00 0.00 C ATOM 12 C LEU A 2 4.704 8.206 2.117 1.00 0.00 C ATOM 13 O LEU A 2 5.410 7.487 2.824 1.00 0.00 O ATOM 14 CB LEU A 2 5.377 8.552 -0.281 1.00 0.00 C ATOM 15 CG LEU A 2 4.014 8.416 -0.967 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.324 9.769 -1.061 1.00 0.00 C ATOM 17 CD2 LEU A 2 4.180 7.807 -2.351 1.00 0.00 C ATOM 0 H LEU A 2 7.101 8.794 2.207 1.00 0.00 H new ATOM 0 HA LEU A 2 4.759 10.082 1.079 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.023 9.162 -0.912 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.833 7.564 -0.218 1.00 0.00 H new ATOM 0 HG LEU A 2 3.389 7.754 -0.367 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.358 9.651 -1.551 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.176 10.172 -0.059 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.943 10.454 -1.640 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.204 7.716 -2.828 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.821 8.448 -2.956 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.634 6.820 -2.262 1.00 0.00 H new ATOM 29 N LEU A 3 3.377 8.213 2.186 1.00 0.00 N ATOM 30 CA LEU A 3 2.643 7.353 3.112 1.00 0.00 C ATOM 31 C LEU A 3 2.595 5.907 2.617 1.00 0.00 C ATOM 32 O LEU A 3 1.523 5.323 2.473 1.00 0.00 O ATOM 33 CB LEU A 3 1.213 7.879 3.336 1.00 0.00 C ATOM 34 CG LEU A 3 1.099 9.217 4.079 1.00 0.00 C ATOM 35 CD1 LEU A 3 1.482 10.384 3.179 1.00 0.00 C ATOM 36 CD2 LEU A 3 -0.313 9.404 4.615 1.00 0.00 C ATOM 0 H LEU A 3 2.783 8.808 1.608 1.00 0.00 H new ATOM 0 HA LEU A 3 3.178 7.371 4.061 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.729 7.982 2.365 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.653 7.128 3.893 1.00 0.00 H new ATOM 0 HG LEU A 3 1.796 9.197 4.916 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.391 11.317 3.735 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.511 10.261 2.842 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.818 10.410 2.315 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.380 10.357 5.140 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.021 9.396 3.786 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.551 8.593 5.304 1.00 0.00 H new ATOM 48 N CYS A 4 3.758 5.336 2.367 1.00 0.00 N ATOM 49 CA CYS A 4 3.852 3.962 1.899 1.00 0.00 C ATOM 50 C CYS A 4 3.675 2.979 3.046 1.00 0.00 C ATOM 51 O CYS A 4 4.234 3.163 4.128 1.00 0.00 O ATOM 52 CB CYS A 4 5.196 3.711 1.224 1.00 0.00 C ATOM 53 SG CYS A 4 5.485 4.695 -0.281 1.00 0.00 S ATOM 0 H CYS A 4 4.657 5.804 2.480 1.00 0.00 H new ATOM 0 HA CYS A 4 3.051 3.809 1.175 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.992 3.922 1.939 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.268 2.653 0.970 1.00 0.00 H new ATOM 58 N TYR A 5 2.913 1.926 2.797 1.00 0.00 N ATOM 59 CA TYR A 5 2.676 0.897 3.798 1.00 0.00 C ATOM 60 C TYR A 5 2.165 -0.372 3.134 1.00 0.00 C ATOM 61 O TYR A 5 1.695 -0.338 1.997 1.00 0.00 O ATOM 62 CB TYR A 5 1.716 1.375 4.899 1.00 0.00 C ATOM 63 CG TYR A 5 0.472 2.091 4.412 1.00 0.00 C ATOM 64 CD1 TYR A 5 -0.386 1.512 3.486 1.00 0.00 C ATOM 65 CD2 TYR A 5 0.153 3.352 4.902 1.00 0.00 C ATOM 66 CE1 TYR A 5 -1.522 2.170 3.059 1.00 0.00 C ATOM 67 CE2 TYR A 5 -0.983 4.013 4.484 1.00 0.00 C ATOM 68 CZ TYR A 5 -1.816 3.420 3.563 1.00 0.00 C ATOM 69 OH TYR A 5 -2.953 4.076 3.152 1.00 0.00 O ATOM 0 H TYR A 5 2.446 1.761 1.906 1.00 0.00 H new ATOM 0 HA TYR A 5 3.627 0.678 4.284 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.410 0.512 5.490 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.260 2.042 5.567 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.161 0.531 3.094 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.806 3.822 5.622 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.177 1.709 2.335 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.218 4.991 4.877 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.094 3.918 2.195 1.00 0.00 H new ATOM 79 N CYS A 6 2.288 -1.485 3.829 1.00 0.00 N ATOM 80 CA CYS A 6 1.862 -2.765 3.292 1.00 0.00 C ATOM 81 C CYS A 6 0.356 -2.971 3.422 1.00 0.00 C ATOM 82 O CYS A 6 -0.184 -3.054 4.527 1.00 0.00 O ATOM 83 CB CYS A 6 2.609 -3.897 3.992 1.00 0.00 C ATOM 84 SG CYS A 6 4.416 -3.822 3.775 1.00 0.00 S ATOM 0 H CYS A 6 2.680 -1.530 4.769 1.00 0.00 H new ATOM 0 HA CYS A 6 2.100 -2.771 2.228 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.378 -3.870 5.057 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.245 -4.851 3.611 1.00 0.00 H new ATOM 89 N GLY A 7 -0.301 -3.089 2.281 1.00 0.00 N ATOM 90 CA GLY A 7 -1.722 -3.331 2.252 1.00 0.00 C ATOM 91 C GLY A 7 -2.004 -4.815 2.217 1.00 0.00 C ATOM 92 O GLY A 7 -1.312 -5.565 1.526 1.00 0.00 O ATOM 0 H GLY A 7 0.135 -3.020 1.361 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.191 -2.886 3.130 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.161 -2.850 1.378 1.00 0.00 H new ATOM 96 N LYS A 8 -3.010 -5.249 2.953 1.00 0.00 N ATOM 97 CA LYS A 8 -3.362 -6.654 2.982 1.00 0.00 C ATOM 98 C LYS A 8 -4.395 -6.952 1.915 1.00 0.00 C ATOM 99 O LYS A 8 -5.414 -6.265 1.807 1.00 0.00 O ATOM 100 CB LYS A 8 -3.864 -7.080 4.368 1.00 0.00 C ATOM 101 CG LYS A 8 -5.012 -6.242 4.911 1.00 0.00 C ATOM 102 CD LYS A 8 -5.527 -6.807 6.227 1.00 0.00 C ATOM 103 CE LYS A 8 -6.632 -5.946 6.816 1.00 0.00 C ATOM 104 NZ LYS A 8 -6.139 -4.596 7.204 1.00 0.00 N ATOM 0 H LYS A 8 -3.595 -4.651 3.536 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.464 -7.235 2.772 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.183 -8.121 4.320 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.033 -7.033 5.071 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.679 -5.215 5.058 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.822 -6.213 4.182 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.900 -7.819 6.067 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.704 -6.880 6.938 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.438 -5.843 6.089 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.053 -6.444 7.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.859 -4.116 7.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.262 -4.692 7.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.951 -4.036 6.348 1.00 0.00 H new ATOM 118 N GLY A 9 -4.119 -7.964 1.116 1.00 0.00 N ATOM 119 CA GLY A 9 -5.018 -8.337 0.052 1.00 0.00 C ATOM 120 C GLY A 9 -4.842 -7.476 -1.183 1.00 0.00 C ATOM 121 O GLY A 9 -4.734 -8.002 -2.289 1.00 0.00 O ATOM 0 H GLY A 9 -3.280 -8.539 1.187 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.852 -9.382 -0.210 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.046 -8.256 0.404 1.00 0.00 H new ATOM 125 N HIS A 10 -4.811 -6.154 -0.996 1.00 0.00 N ATOM 126 CA HIS A 10 -4.649 -5.220 -2.110 1.00 0.00 C ATOM 127 C HIS A 10 -4.666 -3.778 -1.616 1.00 0.00 C ATOM 128 O HIS A 10 -5.177 -3.494 -0.531 1.00 0.00 O ATOM 129 CB HIS A 10 -5.759 -5.416 -3.164 1.00 0.00 C ATOM 130 CG HIS A 10 -7.146 -5.097 -2.678 1.00 0.00 C ATOM 131 ND1 HIS A 10 -7.602 -3.808 -2.495 1.00 0.00 N ATOM 132 CD2 HIS A 10 -8.173 -5.909 -2.323 1.00 0.00 C ATOM 133 CE1 HIS A 10 -8.844 -3.840 -2.049 1.00 0.00 C ATOM 134 NE2 HIS A 10 -9.216 -5.101 -1.936 1.00 0.00 N ATOM 0 H HIS A 10 -4.896 -5.708 -0.083 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.684 -5.427 -2.572 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.537 -4.789 -4.027 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.737 -6.450 -3.508 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -7.063 -2.961 -2.676 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.172 -6.989 -2.341 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -9.453 -2.979 -1.816 1.00 0.00 H new ATOM 143 N CYS A 11 -4.139 -2.874 -2.430 1.00 0.00 N ATOM 144 CA CYS A 11 -4.121 -1.456 -2.097 1.00 0.00 C ATOM 145 C CYS A 11 -5.499 -0.862 -2.367 1.00 0.00 C ATOM 146 O CYS A 11 -6.315 -1.468 -3.074 1.00 0.00 O ATOM 147 CB CYS A 11 -3.072 -0.722 -2.934 1.00 0.00 C ATOM 148 SG CYS A 11 -1.445 -1.545 -2.984 1.00 0.00 S ATOM 0 H CYS A 11 -3.716 -3.099 -3.331 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.866 -1.341 -1.043 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.445 -0.617 -3.953 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.945 0.285 -2.536 1.00 0.00 H new ATOM 153 N LYS A 12 -5.768 0.306 -1.813 1.00 0.00 N ATOM 154 CA LYS A 12 -7.056 0.960 -2.017 1.00 0.00 C ATOM 155 C LYS A 12 -6.970 1.937 -3.178 1.00 0.00 C ATOM 156 O LYS A 12 -5.888 2.434 -3.494 1.00 0.00 O ATOM 157 CB LYS A 12 -7.533 1.659 -0.739 1.00 0.00 C ATOM 158 CG LYS A 12 -6.560 1.520 0.418 1.00 0.00 C ATOM 159 CD LYS A 12 -7.249 1.609 1.768 1.00 0.00 C ATOM 160 CE LYS A 12 -6.251 1.424 2.904 1.00 0.00 C ATOM 161 NZ LYS A 12 -5.229 2.504 2.932 1.00 0.00 N ATOM 0 H LYS A 12 -5.118 0.823 -1.220 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.794 0.196 -2.263 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.690 2.717 -0.948 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.498 1.246 -0.445 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.041 0.564 0.340 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.802 2.300 0.348 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.741 2.577 1.866 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.026 0.848 1.834 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.784 1.405 3.855 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.755 0.459 2.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.591 2.357 3.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.679 2.485 2.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.701 3.426 3.026 1.00 0.00 H new ATOM 175 N ARG A 13 -8.106 2.180 -3.824 1.00 0.00 N ATOM 176 CA ARG A 13 -8.177 3.073 -4.978 1.00 0.00 C ATOM 177 C ARG A 13 -7.495 4.412 -4.687 1.00 0.00 C ATOM 178 O ARG A 13 -7.997 5.230 -3.916 1.00 0.00 O ATOM 179 CB ARG A 13 -9.642 3.288 -5.373 1.00 0.00 C ATOM 180 CG ARG A 13 -9.834 3.957 -6.728 1.00 0.00 C ATOM 181 CD ARG A 13 -10.062 5.456 -6.602 1.00 0.00 C ATOM 182 NE ARG A 13 -10.313 6.080 -7.904 1.00 0.00 N ATOM 183 CZ ARG A 13 -10.638 7.363 -8.069 1.00 0.00 C ATOM 184 NH1 ARG A 13 -10.770 8.162 -7.013 1.00 0.00 N ATOM 185 NH2 ARG A 13 -10.840 7.844 -9.292 1.00 0.00 N ATOM 0 H ARG A 13 -9.001 1.766 -3.564 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.646 2.608 -5.809 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -10.149 2.323 -5.382 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.127 3.896 -4.609 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -8.956 3.776 -7.348 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.684 3.504 -7.238 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.909 5.640 -5.941 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -9.190 5.919 -6.139 1.00 0.00 H new ATOM 0 HE ARG A 13 -10.234 5.496 -8.737 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.622 7.794 -6.073 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -11.019 9.143 -7.143 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -10.746 7.232 -10.103 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -11.089 8.825 -9.420 1.00 0.00 H new ATOM 199 N GLY A 14 -6.340 4.611 -5.307 1.00 0.00 N ATOM 200 CA GLY A 14 -5.584 5.829 -5.105 1.00 0.00 C ATOM 201 C GLY A 14 -4.143 5.533 -4.752 1.00 0.00 C ATOM 202 O GLY A 14 -3.247 6.339 -5.012 1.00 0.00 O ATOM 0 H GLY A 14 -5.912 3.945 -5.950 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.621 6.436 -6.010 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.042 6.415 -4.308 1.00 0.00 H new ATOM 206 N GLU A 15 -3.924 4.374 -4.154 1.00 0.00 N ATOM 207 CA GLU A 15 -2.593 3.947 -3.758 1.00 0.00 C ATOM 208 C GLU A 15 -1.901 3.216 -4.903 1.00 0.00 C ATOM 209 O GLU A 15 -2.503 2.376 -5.570 1.00 0.00 O ATOM 210 CB GLU A 15 -2.681 3.045 -2.533 1.00 0.00 C ATOM 211 CG GLU A 15 -3.237 3.741 -1.312 1.00 0.00 C ATOM 212 CD GLU A 15 -3.577 2.784 -0.200 1.00 0.00 C ATOM 213 OE1 GLU A 15 -3.584 1.560 -0.437 1.00 0.00 O ATOM 214 OE2 GLU A 15 -3.874 3.257 0.910 1.00 0.00 O ATOM 0 H GLU A 15 -4.661 3.705 -3.930 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.003 4.829 -3.509 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.308 2.185 -2.769 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.687 2.661 -2.302 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.509 4.467 -0.950 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.131 4.298 -1.592 1.00 0.00 H new ATOM 221 N ARG A 16 -0.637 3.542 -5.130 1.00 0.00 N ATOM 222 CA ARG A 16 0.131 2.912 -6.192 1.00 0.00 C ATOM 223 C ARG A 16 0.872 1.695 -5.651 1.00 0.00 C ATOM 224 O ARG A 16 1.617 1.801 -4.676 1.00 0.00 O ATOM 225 CB ARG A 16 1.138 3.906 -6.782 1.00 0.00 C ATOM 226 CG ARG A 16 0.542 5.260 -7.138 1.00 0.00 C ATOM 227 CD ARG A 16 1.625 6.240 -7.566 1.00 0.00 C ATOM 228 NE ARG A 16 1.114 7.603 -7.760 1.00 0.00 N ATOM 229 CZ ARG A 16 0.281 7.971 -8.739 1.00 0.00 C ATOM 230 NH1 ARG A 16 -0.117 7.090 -9.653 1.00 0.00 N ATOM 231 NH2 ARG A 16 -0.138 9.232 -8.813 1.00 0.00 N ATOM 0 H ARG A 16 -0.122 4.239 -4.592 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.557 2.595 -6.976 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.947 4.054 -6.067 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.580 3.469 -7.677 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.184 5.141 -7.943 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.003 5.661 -6.279 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.413 6.256 -6.813 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.078 5.891 -8.494 1.00 0.00 H new ATOM 0 HE ARG A 16 1.416 8.320 -7.101 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.213 6.126 -9.610 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.753 7.379 -10.397 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.176 9.915 -8.124 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -0.773 9.515 -9.559 1.00 0.00 H new ATOM 245 N VAL A 17 0.673 0.548 -6.284 1.00 0.00 N ATOM 246 CA VAL A 17 1.336 -0.680 -5.861 1.00 0.00 C ATOM 247 C VAL A 17 2.830 -0.624 -6.194 1.00 0.00 C ATOM 248 O VAL A 17 3.223 -0.200 -7.283 1.00 0.00 O ATOM 249 CB VAL A 17 0.687 -1.930 -6.507 1.00 0.00 C ATOM 250 CG1 VAL A 17 0.759 -1.870 -8.027 1.00 0.00 C ATOM 251 CG2 VAL A 17 1.333 -3.208 -5.988 1.00 0.00 C ATOM 0 H VAL A 17 0.059 0.441 -7.091 1.00 0.00 H new ATOM 0 HA VAL A 17 1.217 -0.764 -4.781 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.365 -1.938 -6.223 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.295 -2.762 -8.449 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.232 -0.984 -8.382 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.802 -1.821 -8.340 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.860 -4.071 -6.456 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.396 -3.202 -6.228 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.206 -3.267 -4.907 1.00 0.00 H new ATOM 261 N ARG A 18 3.660 -1.026 -5.243 1.00 0.00 N ATOM 262 CA ARG A 18 5.102 -1.004 -5.437 1.00 0.00 C ATOM 263 C ARG A 18 5.664 -2.414 -5.532 1.00 0.00 C ATOM 264 O ARG A 18 6.615 -2.662 -6.270 1.00 0.00 O ATOM 265 CB ARG A 18 5.787 -0.236 -4.307 1.00 0.00 C ATOM 266 CG ARG A 18 5.460 1.246 -4.309 1.00 0.00 C ATOM 267 CD ARG A 18 5.773 1.869 -5.659 1.00 0.00 C ATOM 268 NE ARG A 18 7.189 1.734 -6.008 1.00 0.00 N ATOM 269 CZ ARG A 18 7.681 1.956 -7.227 1.00 0.00 C ATOM 270 NH1 ARG A 18 6.866 2.263 -8.231 1.00 0.00 N ATOM 271 NH2 ARG A 18 8.989 1.849 -7.444 1.00 0.00 N ATOM 0 H ARG A 18 3.360 -1.371 -4.331 1.00 0.00 H new ATOM 0 HA ARG A 18 5.303 -0.493 -6.379 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.489 -0.666 -3.351 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.866 -0.364 -4.391 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.406 1.390 -4.073 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.032 1.750 -3.530 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.163 1.395 -6.428 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.502 2.925 -5.643 1.00 0.00 H new ATOM 0 HE ARG A 18 7.838 1.453 -5.273 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.861 2.329 -8.070 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.246 2.432 -9.162 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.614 1.597 -6.678 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.367 2.019 -8.376 1.00 0.00 H new ATOM 285 N GLY A 19 5.074 -3.328 -4.781 1.00 0.00 N ATOM 286 CA GLY A 19 5.524 -4.703 -4.790 1.00 0.00 C ATOM 287 C GLY A 19 4.797 -5.525 -3.753 1.00 0.00 C ATOM 288 O GLY A 19 3.668 -5.203 -3.392 1.00 0.00 O ATOM 0 H GLY A 19 4.286 -3.141 -4.161 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.362 -5.134 -5.778 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.596 -4.738 -4.599 1.00 0.00 H new ATOM 292 N THR A 20 5.435 -6.572 -3.261 1.00 0.00 N ATOM 293 CA THR A 20 4.831 -7.426 -2.253 1.00 0.00 C ATOM 294 C THR A 20 5.645 -7.419 -0.969 1.00 0.00 C ATOM 295 O THR A 20 6.874 -7.458 -1.005 1.00 0.00 O ATOM 296 CB THR A 20 4.698 -8.872 -2.758 1.00 0.00 C ATOM 297 OG1 THR A 20 5.931 -9.292 -3.358 1.00 0.00 O ATOM 298 CG2 THR A 20 3.565 -8.996 -3.764 1.00 0.00 C ATOM 0 H THR A 20 6.374 -6.852 -3.544 1.00 0.00 H new ATOM 0 HA THR A 20 3.838 -7.026 -2.049 1.00 0.00 H new ATOM 0 HB THR A 20 4.470 -9.513 -1.907 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.842 -10.214 -3.677 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.493 -10.029 -4.105 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.627 -8.703 -3.293 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.762 -8.345 -4.616 1.00 0.00 H new ATOM 306 N CYS A 21 4.954 -7.375 0.158 1.00 0.00 N ATOM 307 CA CYS A 21 5.613 -7.374 1.458 1.00 0.00 C ATOM 308 C CYS A 21 5.736 -8.795 1.988 1.00 0.00 C ATOM 309 O CYS A 21 6.729 -9.157 2.615 1.00 0.00 O ATOM 310 CB CYS A 21 4.841 -6.515 2.459 1.00 0.00 C ATOM 311 SG CYS A 21 4.721 -4.756 1.999 1.00 0.00 S ATOM 0 H CYS A 21 3.936 -7.339 0.201 1.00 0.00 H new ATOM 0 HA CYS A 21 6.609 -6.950 1.331 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.835 -6.920 2.568 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.323 -6.592 3.434 1.00 0.00 H new ATOM 316 N GLY A 22 4.714 -9.598 1.732 1.00 0.00 N ATOM 317 CA GLY A 22 4.717 -10.969 2.185 1.00 0.00 C ATOM 318 C GLY A 22 3.448 -11.687 1.794 1.00 0.00 C ATOM 319 O GLY A 22 2.785 -11.299 0.828 1.00 0.00 O ATOM 0 H GLY A 22 3.879 -9.320 1.216 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.576 -11.490 1.762 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.831 -10.994 3.269 1.00 0.00 H new ATOM 323 N ILE A 23 3.099 -12.722 2.545 1.00 0.00 N ATOM 324 CA ILE A 23 1.896 -13.490 2.266 1.00 0.00 C ATOM 325 C ILE A 23 0.645 -12.626 2.370 1.00 0.00 C ATOM 326 O ILE A 23 0.300 -12.132 3.441 1.00 0.00 O ATOM 327 CB ILE A 23 1.766 -14.716 3.197 1.00 0.00 C ATOM 328 CG1 ILE A 23 1.967 -14.316 4.665 1.00 0.00 C ATOM 329 CG2 ILE A 23 2.762 -15.793 2.790 1.00 0.00 C ATOM 330 CD1 ILE A 23 1.776 -15.458 5.641 1.00 0.00 C ATOM 0 H ILE A 23 3.632 -13.048 3.351 1.00 0.00 H new ATOM 0 HA ILE A 23 1.989 -13.848 1.241 1.00 0.00 H new ATOM 0 HB ILE A 23 0.758 -15.118 3.097 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.971 -13.910 4.787 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.268 -13.517 4.913 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.661 -16.652 3.454 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.564 -16.102 1.764 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.775 -15.397 2.861 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.934 -15.098 6.658 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.763 -15.850 5.548 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.493 -16.249 5.420 1.00 0.00 H new ATOM 342 N ARG A 24 -0.020 -12.455 1.231 1.00 0.00 N ATOM 343 CA ARG A 24 -1.242 -11.658 1.129 1.00 0.00 C ATOM 344 C ARG A 24 -0.986 -10.178 1.462 1.00 0.00 C ATOM 345 O ARG A 24 -1.914 -9.439 1.792 1.00 0.00 O ATOM 346 CB ARG A 24 -2.334 -12.243 2.044 1.00 0.00 C ATOM 347 CG ARG A 24 -3.740 -11.729 1.756 1.00 0.00 C ATOM 348 CD ARG A 24 -4.234 -12.160 0.381 1.00 0.00 C ATOM 349 NE ARG A 24 -4.388 -13.616 0.270 1.00 0.00 N ATOM 350 CZ ARG A 24 -5.302 -14.335 0.937 1.00 0.00 C ATOM 351 NH1 ARG A 24 -6.182 -13.735 1.736 1.00 0.00 N ATOM 352 NH2 ARG A 24 -5.343 -15.655 0.789 1.00 0.00 N ATOM 0 H ARG A 24 0.275 -12.868 0.346 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.586 -11.702 0.096 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.330 -13.329 1.946 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.083 -12.016 3.080 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.425 -12.098 2.520 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.748 -10.641 1.820 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.191 -11.680 0.175 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.533 -11.813 -0.378 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.757 -14.114 -0.357 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.164 -12.721 1.844 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.874 -14.289 2.240 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -4.680 -16.119 0.169 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.038 -16.204 1.296 1.00 0.00 H new ATOM 366 N PHE A 25 0.264 -9.733 1.349 1.00 0.00 N ATOM 367 CA PHE A 25 0.590 -8.334 1.622 1.00 0.00 C ATOM 368 C PHE A 25 1.361 -7.718 0.469 1.00 0.00 C ATOM 369 O PHE A 25 2.282 -8.327 -0.080 1.00 0.00 O ATOM 370 CB PHE A 25 1.398 -8.160 2.909 1.00 0.00 C ATOM 371 CG PHE A 25 0.574 -8.168 4.167 1.00 0.00 C ATOM 372 CD1 PHE A 25 -0.124 -9.298 4.559 1.00 0.00 C ATOM 373 CD2 PHE A 25 0.505 -7.036 4.964 1.00 0.00 C ATOM 374 CE1 PHE A 25 -0.876 -9.300 5.718 1.00 0.00 C ATOM 375 CE2 PHE A 25 -0.244 -7.030 6.124 1.00 0.00 C ATOM 376 CZ PHE A 25 -0.937 -8.164 6.501 1.00 0.00 C ATOM 0 H PHE A 25 1.058 -10.311 1.074 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.364 -7.821 1.745 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.138 -8.958 2.969 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.947 -7.220 2.855 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.080 -10.189 3.951 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.044 -6.147 4.674 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.415 -10.189 6.011 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.288 -6.141 6.735 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.526 -8.162 7.407 1.00 0.00 H new ATOM 386 N LEU A 26 0.983 -6.505 0.119 1.00 0.00 N ATOM 387 CA LEU A 26 1.619 -5.770 -0.966 1.00 0.00 C ATOM 388 C LEU A 26 2.030 -4.384 -0.496 1.00 0.00 C ATOM 389 O LEU A 26 1.361 -3.785 0.336 1.00 0.00 O ATOM 390 CB LEU A 26 0.678 -5.639 -2.172 1.00 0.00 C ATOM 391 CG LEU A 26 0.502 -6.900 -3.023 1.00 0.00 C ATOM 392 CD1 LEU A 26 -0.463 -7.878 -2.371 1.00 0.00 C ATOM 393 CD2 LEU A 26 0.023 -6.533 -4.418 1.00 0.00 C ATOM 0 H LEU A 26 0.226 -5.997 0.577 1.00 0.00 H new ATOM 0 HA LEU A 26 2.504 -6.329 -1.271 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.302 -5.328 -1.811 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.050 -4.840 -2.813 1.00 0.00 H new ATOM 0 HG LEU A 26 1.472 -7.390 -3.100 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.566 -8.762 -3.000 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.079 -8.171 -1.394 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.437 -7.403 -2.251 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.098 -7.439 -5.011 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.933 -6.014 -4.350 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.756 -5.882 -4.895 1.00 0.00 H new ATOM 405 N TYR A 27 3.121 -3.876 -1.036 1.00 0.00 N ATOM 406 CA TYR A 27 3.593 -2.550 -0.673 1.00 0.00 C ATOM 407 C TYR A 27 2.780 -1.512 -1.436 1.00 0.00 C ATOM 408 O TYR A 27 2.716 -1.557 -2.668 1.00 0.00 O ATOM 409 CB TYR A 27 5.083 -2.410 -0.990 1.00 0.00 C ATOM 410 CG TYR A 27 5.771 -1.311 -0.212 1.00 0.00 C ATOM 411 CD1 TYR A 27 5.541 -1.145 1.149 1.00 0.00 C ATOM 412 CD2 TYR A 27 6.660 -0.447 -0.837 1.00 0.00 C ATOM 413 CE1 TYR A 27 6.176 -0.149 1.864 1.00 0.00 C ATOM 414 CE2 TYR A 27 7.300 0.551 -0.129 1.00 0.00 C ATOM 415 CZ TYR A 27 7.055 0.696 1.220 1.00 0.00 C ATOM 416 OH TYR A 27 7.691 1.688 1.928 1.00 0.00 O ATOM 0 H TYR A 27 3.697 -4.358 -1.726 1.00 0.00 H new ATOM 0 HA TYR A 27 3.464 -2.394 0.398 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.580 -3.357 -0.780 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.202 -2.217 -2.056 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.854 -1.806 1.656 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.854 -0.557 -1.894 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.985 -0.033 2.921 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.989 1.215 -0.630 1.00 0.00 H new ATOM 0 HH TYR A 27 8.277 2.194 1.327 1.00 0.00 H new ATOM 426 N CYS A 28 2.137 -0.602 -0.718 1.00 0.00 N ATOM 427 CA CYS A 28 1.305 0.401 -1.357 1.00 0.00 C ATOM 428 C CYS A 28 1.785 1.811 -1.045 1.00 0.00 C ATOM 429 O CYS A 28 2.103 2.133 0.099 1.00 0.00 O ATOM 430 CB CYS A 28 -0.148 0.240 -0.898 1.00 0.00 C ATOM 431 SG CYS A 28 -0.800 -1.457 -1.062 1.00 0.00 S ATOM 0 H CYS A 28 2.176 -0.539 0.299 1.00 0.00 H new ATOM 0 HA CYS A 28 1.373 0.252 -2.435 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.224 0.547 0.145 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.777 0.917 -1.476 1.00 0.00 H new ATOM 436 N CYS A 29 1.810 2.647 -2.069 1.00 0.00 N ATOM 437 CA CYS A 29 2.215 4.035 -1.931 1.00 0.00 C ATOM 438 C CYS A 29 1.157 4.925 -2.570 1.00 0.00 C ATOM 439 O CYS A 29 1.142 5.114 -3.785 1.00 0.00 O ATOM 440 CB CYS A 29 3.572 4.280 -2.592 1.00 0.00 C ATOM 441 SG CYS A 29 4.969 3.436 -1.787 1.00 0.00 S ATOM 0 H CYS A 29 1.550 2.382 -3.019 1.00 0.00 H new ATOM 0 HA CYS A 29 2.311 4.271 -0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.519 3.956 -3.631 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.769 5.352 -2.602 1.00 0.00 H new ATOM 446 N PRO A 30 0.237 5.460 -1.761 1.00 0.00 N ATOM 447 CA PRO A 30 -0.850 6.312 -2.247 1.00 0.00 C ATOM 448 C PRO A 30 -0.355 7.611 -2.874 1.00 0.00 C ATOM 449 O PRO A 30 0.752 8.065 -2.596 1.00 0.00 O ATOM 450 CB PRO A 30 -1.685 6.588 -0.996 1.00 0.00 C ATOM 451 CG PRO A 30 -0.759 6.349 0.147 1.00 0.00 C ATOM 452 CD PRO A 30 0.171 5.261 -0.304 1.00 0.00 C ATOM 0 HA PRO A 30 -1.412 5.826 -3.044 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.062 7.611 -0.991 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.551 5.928 -0.946 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.208 7.255 0.400 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.308 6.050 1.040 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.153 5.352 0.160 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.211 4.273 -0.049 1.00 0.00 H new ATOM 460 N ARG A 31 -1.188 8.188 -3.734 1.00 0.00 N ATOM 461 CA ARG A 31 -0.856 9.432 -4.428 1.00 0.00 C ATOM 462 C ARG A 31 -0.616 10.593 -3.461 1.00 0.00 C ATOM 463 O ARG A 31 0.019 11.584 -3.821 1.00 0.00 O ATOM 464 CB ARG A 31 -1.948 9.791 -5.452 1.00 0.00 C ATOM 465 CG ARG A 31 -3.384 9.484 -5.017 1.00 0.00 C ATOM 466 CD ARG A 31 -3.943 10.510 -4.036 1.00 0.00 C ATOM 467 NE ARG A 31 -3.920 10.037 -2.648 1.00 0.00 N ATOM 468 CZ ARG A 31 -4.708 9.076 -2.157 1.00 0.00 C ATOM 469 NH1 ARG A 31 -5.648 8.517 -2.911 1.00 0.00 N ATOM 470 NH2 ARG A 31 -4.561 8.695 -0.898 1.00 0.00 N ATOM 0 H ARG A 31 -2.106 7.812 -3.970 1.00 0.00 H new ATOM 0 HA ARG A 31 0.081 9.262 -4.959 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.875 10.855 -5.678 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.744 9.254 -6.378 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.024 9.446 -5.898 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.415 8.496 -4.558 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.365 11.431 -4.111 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.968 10.753 -4.316 1.00 0.00 H new ATOM 0 HE ARG A 31 -3.254 10.474 -2.011 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.775 8.820 -3.877 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.243 7.784 -2.524 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.851 9.134 -0.312 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.158 7.962 -0.514 1.00 0.00 H new ATOM 484 N ARG A 32 -1.130 10.457 -2.247 1.00 0.00 N ATOM 485 CA ARG A 32 -0.992 11.469 -1.211 1.00 0.00 C ATOM 486 C ARG A 32 -1.670 10.954 0.049 1.00 0.00 C ATOM 487 O ARG A 32 -1.402 11.489 1.143 1.00 0.00 O ATOM 488 CB ARG A 32 -1.636 12.795 -1.643 1.00 0.00 C ATOM 489 CG ARG A 32 -0.707 14.004 -1.557 1.00 0.00 C ATOM 490 CD ARG A 32 -0.037 14.111 -0.194 1.00 0.00 C ATOM 491 NE ARG A 32 -1.003 14.031 0.901 1.00 0.00 N ATOM 492 CZ ARG A 32 -1.780 15.032 1.308 1.00 0.00 C ATOM 493 NH1 ARG A 32 -1.646 16.247 0.779 1.00 0.00 N ATOM 494 NH2 ARG A 32 -2.686 14.815 2.256 1.00 0.00 N ATOM 495 OXT ARG A 32 -2.486 10.017 -0.082 1.00 0.00 O ATOM 0 H ARG A 32 -1.658 9.636 -1.952 1.00 0.00 H new ATOM 0 HA ARG A 32 0.066 11.658 -1.029 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.990 12.696 -2.669 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.512 12.980 -1.021 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.056 13.931 -2.332 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.275 14.913 -1.754 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.698 13.313 -0.088 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.506 15.054 -0.130 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.088 13.140 1.390 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.945 16.415 0.058 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.245 17.010 1.095 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.782 13.886 2.666 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.285 15.577 2.573 1.00 0.00 H new TER 509 ARG A 32