USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 134 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 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.717 K(o=-0.72,f=-3.8!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 -2.296 1.037 1.992 1.00 0.00 N ATOM 16 CA CYS A 2 -2.837 2.312 2.523 1.00 0.00 C ATOM 17 C CYS A 2 -2.344 2.577 3.942 1.00 0.00 C ATOM 18 O CYS A 2 -2.373 1.730 4.818 1.00 0.00 O ATOM 19 CB CYS A 2 -4.342 2.229 2.507 1.00 0.00 C ATOM 20 SG CYS A 2 -5.188 1.996 0.925 1.00 0.00 S ATOM 0 HA CYS A 2 -2.492 3.136 1.898 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.634 1.407 3.161 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.727 3.145 2.955 1.00 0.00 H new ATOM 25 N ARG A 3 -1.903 3.793 4.098 1.00 0.00 N ATOM 26 CA ARG A 3 -1.366 4.310 5.361 1.00 0.00 C ATOM 27 C ARG A 3 -1.949 5.706 5.625 1.00 0.00 C ATOM 28 O ARG A 3 -2.562 6.288 4.748 1.00 0.00 O ATOM 29 CB ARG A 3 0.124 4.292 5.135 1.00 0.00 C ATOM 30 CG ARG A 3 0.568 5.189 3.921 1.00 0.00 C ATOM 31 CD ARG A 3 0.636 6.686 4.350 1.00 0.00 C ATOM 32 NE ARG A 3 1.582 6.823 5.510 1.00 0.00 N ATOM 33 CZ ARG A 3 2.649 6.083 5.566 1.00 0.00 C ATOM 34 NH1 ARG A 3 3.403 6.088 4.512 1.00 0.00 N ATOM 35 NH2 ARG A 3 2.891 5.391 6.640 1.00 0.00 N ATOM 0 H ARG A 3 -1.899 4.481 3.345 1.00 0.00 H new ATOM 0 HA ARG A 3 -1.623 3.733 6.250 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.628 4.636 6.038 1.00 0.00 H new ATOM 0 HB3 ARG A 3 0.448 3.266 4.960 1.00 0.00 H new ATOM 0 HG2 ARG A 3 1.542 4.863 3.557 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -0.136 5.072 3.097 1.00 0.00 H new ATOM 0 HD2 ARG A 3 0.973 7.301 3.516 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -0.355 7.043 4.629 1.00 0.00 H new ATOM 0 HE ARG A 3 1.387 7.495 6.252 1.00 0.00 H new ATOM 0 HH11 ARG A 3 3.144 6.652 3.702 1.00 0.00 H new ATOM 0 HH12 ARG A 3 4.255 5.528 4.492 1.00 0.00 H new ATOM 0 HH21 ARG A 3 2.246 5.432 7.429 1.00 0.00 H new ATOM 0 HH22 ARG A 3 3.726 4.807 6.693 1.00 0.00 H new ATOM 49 N ARG A 4 -1.728 6.229 6.805 1.00 0.00 N ATOM 50 CA ARG A 4 -2.267 7.590 7.123 1.00 0.00 C ATOM 51 C ARG A 4 -1.056 8.541 7.182 1.00 0.00 C ATOM 52 O ARG A 4 0.057 8.108 7.436 1.00 0.00 O ATOM 53 CB ARG A 4 -2.991 7.585 8.506 1.00 0.00 C ATOM 54 CG ARG A 4 -3.924 8.821 8.535 1.00 0.00 C ATOM 55 CD ARG A 4 -4.452 9.195 9.944 1.00 0.00 C ATOM 56 NE ARG A 4 -5.273 8.088 10.539 1.00 0.00 N ATOM 57 CZ ARG A 4 -5.120 7.783 11.794 1.00 0.00 C ATOM 58 NH1 ARG A 4 -5.679 8.574 12.656 1.00 0.00 N ATOM 59 NH2 ARG A 4 -4.425 6.730 12.108 1.00 0.00 N ATOM 0 H ARG A 4 -1.204 5.780 7.556 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.989 7.902 6.369 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.563 6.667 8.638 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.267 7.629 9.320 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.387 9.676 8.123 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -4.775 8.634 7.880 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.611 9.418 10.601 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.055 10.101 9.879 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.945 7.580 9.964 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.206 9.387 12.336 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.592 8.384 13.654 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.009 6.156 11.375 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.296 6.478 13.088 1.00 0.00 H new ATOM 73 N LEU A 5 -1.304 9.799 6.921 1.00 0.00 N ATOM 74 CA LEU A 5 -0.255 10.842 6.943 1.00 0.00 C ATOM 75 C LEU A 5 -0.969 12.124 7.443 1.00 0.00 C ATOM 76 O LEU A 5 -2.155 12.256 7.198 1.00 0.00 O ATOM 77 CB LEU A 5 0.254 10.897 5.486 1.00 0.00 C ATOM 78 CG LEU A 5 0.700 12.295 5.098 1.00 0.00 C ATOM 79 CD1 LEU A 5 1.955 12.703 5.831 1.00 0.00 C ATOM 80 CD2 LEU A 5 0.969 12.333 3.613 1.00 0.00 C ATOM 0 H LEU A 5 -2.232 10.151 6.685 1.00 0.00 H new ATOM 0 HA LEU A 5 0.605 10.681 7.594 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.086 10.203 5.365 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.537 10.567 4.812 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.095 12.990 5.367 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.243 13.709 5.527 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.770 12.687 6.905 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.759 12.007 5.591 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.290 13.335 3.327 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.753 11.617 3.367 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.059 12.075 3.072 1.00 0.00 H new ATOM 92 N CYS A 6 -0.284 13.025 8.104 1.00 0.00 N ATOM 93 CA CYS A 6 -0.955 14.267 8.585 1.00 0.00 C ATOM 94 C CYS A 6 -0.161 15.438 8.043 1.00 0.00 C ATOM 95 O CYS A 6 1.055 15.377 8.006 1.00 0.00 O ATOM 96 CB CYS A 6 -0.976 14.240 10.112 1.00 0.00 C ATOM 97 SG CYS A 6 -2.005 12.967 10.899 1.00 0.00 S ATOM 0 H CYS A 6 0.708 12.952 8.330 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.986 14.350 8.242 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.048 14.113 10.463 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.315 15.215 10.464 1.00 0.00 H new ATOM 102 N TYR A 7 -0.841 16.488 7.653 1.00 0.00 N ATOM 103 CA TYR A 7 -0.093 17.636 7.103 1.00 0.00 C ATOM 104 C TYR A 7 0.024 18.714 8.176 1.00 0.00 C ATOM 105 O TYR A 7 -0.519 19.792 8.047 1.00 0.00 O ATOM 106 CB TYR A 7 -0.868 18.110 5.862 1.00 0.00 C ATOM 107 CG TYR A 7 0.071 18.960 5.020 1.00 0.00 C ATOM 108 CD1 TYR A 7 1.059 18.351 4.272 1.00 0.00 C ATOM 109 CD2 TYR A 7 -0.050 20.331 5.003 1.00 0.00 C ATOM 110 CE1 TYR A 7 1.917 19.108 3.512 1.00 0.00 C ATOM 111 CE2 TYR A 7 0.809 21.085 4.243 1.00 0.00 C ATOM 112 CZ TYR A 7 1.792 20.478 3.498 1.00 0.00 C ATOM 113 OH TYR A 7 2.637 21.254 2.743 1.00 0.00 O ATOM 0 H TYR A 7 -1.855 16.591 7.693 1.00 0.00 H new ATOM 0 HA TYR A 7 0.925 17.377 6.810 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.228 17.256 5.288 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.744 18.688 6.157 1.00 0.00 H new ATOM 0 HD1 TYR A 7 1.158 17.276 4.285 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.820 20.813 5.587 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.688 18.629 2.927 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.712 22.161 4.230 1.00 0.00 H new ATOM 0 HH TYR A 7 2.401 22.199 2.854 1.00 0.00 H new ATOM 123 N LYS A 8 0.741 18.359 9.212 1.00 0.00 N ATOM 124 CA LYS A 8 1.011 19.234 10.407 1.00 0.00 C ATOM 125 C LYS A 8 -0.160 20.118 10.895 1.00 0.00 C ATOM 126 O LYS A 8 0.036 21.012 11.692 1.00 0.00 O ATOM 127 CB LYS A 8 2.221 20.125 10.055 1.00 0.00 C ATOM 128 CG LYS A 8 3.462 19.257 9.652 1.00 0.00 C ATOM 129 CD LYS A 8 4.655 19.469 10.625 1.00 0.00 C ATOM 130 CE LYS A 8 4.322 18.896 12.021 1.00 0.00 C ATOM 131 NZ LYS A 8 5.468 19.131 12.959 1.00 0.00 N ATOM 0 H LYS A 8 1.179 17.441 9.284 1.00 0.00 H new ATOM 0 HA LYS A 8 1.192 18.560 11.245 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.958 20.793 9.235 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.475 20.753 10.909 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.182 18.204 9.645 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.770 19.512 8.638 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.546 18.983 10.229 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.882 20.532 10.706 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.420 19.367 12.411 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.116 17.828 11.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.236 18.743 13.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.320 18.661 12.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.645 20.153 13.042 1.00 0.00 H new ATOM 145 N GLN A 9 -1.322 19.825 10.392 1.00 0.00 N ATOM 146 CA GLN A 9 -2.588 20.528 10.712 1.00 0.00 C ATOM 147 C GLN A 9 -3.700 19.488 10.574 1.00 0.00 C ATOM 148 O GLN A 9 -4.510 19.306 11.458 1.00 0.00 O ATOM 149 CB GLN A 9 -2.843 21.695 9.716 1.00 0.00 C ATOM 150 CG GLN A 9 -1.877 22.888 9.961 1.00 0.00 C ATOM 151 CD GLN A 9 -2.284 23.679 11.215 1.00 0.00 C ATOM 152 OE1 GLN A 9 -2.401 23.163 12.306 1.00 0.00 O ATOM 153 NE2 GLN A 9 -2.515 24.954 11.119 1.00 0.00 N ATOM 0 H GLN A 9 -1.449 19.067 9.721 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.548 20.956 11.714 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.722 21.334 8.695 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.874 22.037 9.813 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -0.858 22.518 10.075 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.881 23.548 9.093 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.426 25.422 10.217 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.785 25.487 11.946 1.00 0.00 H new ATOM 162 N ARG A 10 -3.704 18.833 9.439 1.00 0.00 N ATOM 163 CA ARG A 10 -4.699 17.799 9.134 1.00 0.00 C ATOM 164 C ARG A 10 -4.092 16.407 9.027 1.00 0.00 C ATOM 165 O ARG A 10 -2.896 16.260 9.118 1.00 0.00 O ATOM 166 CB ARG A 10 -5.301 18.175 7.842 1.00 0.00 C ATOM 167 CG ARG A 10 -4.354 18.039 6.640 1.00 0.00 C ATOM 168 CD ARG A 10 -5.156 17.508 5.445 1.00 0.00 C ATOM 169 NE ARG A 10 -4.271 17.557 4.243 1.00 0.00 N ATOM 170 CZ ARG A 10 -4.803 17.771 3.076 1.00 0.00 C ATOM 171 NH1 ARG A 10 -5.206 16.737 2.405 1.00 0.00 N ATOM 172 NH2 ARG A 10 -4.907 18.993 2.648 1.00 0.00 N ATOM 0 H ARG A 10 -3.026 18.991 8.694 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.430 17.749 9.941 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -6.180 17.554 7.669 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -5.647 19.207 7.902 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.908 19.004 6.398 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.535 17.360 6.878 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.490 16.487 5.632 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -6.050 18.112 5.286 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.264 17.425 4.336 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.100 15.801 2.797 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.629 16.859 1.485 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.574 19.765 3.225 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.322 19.180 1.735 1.00 0.00 H new ATOM 186 N CYS A 11 -4.963 15.465 8.812 1.00 0.00 N ATOM 187 CA CYS A 11 -4.643 14.036 8.658 1.00 0.00 C ATOM 188 C CYS A 11 -5.513 13.493 7.531 1.00 0.00 C ATOM 189 O CYS A 11 -6.700 13.753 7.484 1.00 0.00 O ATOM 190 CB CYS A 11 -4.912 13.349 9.958 1.00 0.00 C ATOM 191 SG CYS A 11 -3.802 13.800 11.318 1.00 0.00 S ATOM 0 H CYS A 11 -5.962 15.657 8.732 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.596 13.869 8.404 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.936 13.567 10.260 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.848 12.272 9.801 1.00 0.00 H new ATOM 196 N VAL A 12 -4.864 12.770 6.662 1.00 0.00 N ATOM 197 CA VAL A 12 -5.482 12.133 5.477 1.00 0.00 C ATOM 198 C VAL A 12 -4.845 10.771 5.280 1.00 0.00 C ATOM 199 O VAL A 12 -3.936 10.399 5.999 1.00 0.00 O ATOM 200 CB VAL A 12 -5.232 12.985 4.211 1.00 0.00 C ATOM 201 CG1 VAL A 12 -6.409 13.907 4.011 1.00 0.00 C ATOM 202 CG2 VAL A 12 -3.932 13.749 4.326 1.00 0.00 C ATOM 0 H VAL A 12 -3.863 12.588 6.738 1.00 0.00 H new ATOM 0 HA VAL A 12 -6.557 12.044 5.636 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.138 12.338 3.339 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.248 14.515 3.121 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.317 13.317 3.887 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.514 14.556 4.880 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.777 14.341 3.424 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.974 14.410 5.192 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.107 13.047 4.445 1.00 0.00 H new ATOM 212 N THR A 13 -5.329 10.078 4.291 1.00 0.00 N ATOM 213 CA THR A 13 -4.802 8.729 3.984 1.00 0.00 C ATOM 214 C THR A 13 -4.072 8.786 2.643 1.00 0.00 C ATOM 215 O THR A 13 -4.347 9.647 1.831 1.00 0.00 O ATOM 216 CB THR A 13 -5.989 7.787 3.919 1.00 0.00 C ATOM 217 OG1 THR A 13 -6.631 7.901 5.187 1.00 0.00 O ATOM 218 CG2 THR A 13 -5.546 6.348 3.840 1.00 0.00 C ATOM 0 H THR A 13 -6.078 10.396 3.676 1.00 0.00 H new ATOM 0 HA THR A 13 -4.100 8.381 4.742 1.00 0.00 H new ATOM 0 HB THR A 13 -6.604 8.036 3.054 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.415 7.313 5.211 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.421 5.700 3.795 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.940 6.202 2.946 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.956 6.100 4.722 1.00 0.00 H new ATOM 226 N TYR A 14 -3.158 7.873 2.469 1.00 0.00 N ATOM 227 CA TYR A 14 -2.345 7.744 1.248 1.00 0.00 C ATOM 228 C TYR A 14 -2.322 6.248 0.972 1.00 0.00 C ATOM 229 O TYR A 14 -1.993 5.480 1.857 1.00 0.00 O ATOM 230 CB TYR A 14 -0.968 8.320 1.575 1.00 0.00 C ATOM 231 CG TYR A 14 -0.790 9.760 1.027 1.00 0.00 C ATOM 232 CD1 TYR A 14 -1.502 10.818 1.569 1.00 0.00 C ATOM 233 CD2 TYR A 14 0.085 10.031 -0.011 1.00 0.00 C ATOM 234 CE1 TYR A 14 -1.341 12.107 1.087 1.00 0.00 C ATOM 235 CE2 TYR A 14 0.243 11.321 -0.488 1.00 0.00 C ATOM 236 CZ TYR A 14 -0.469 12.373 0.056 1.00 0.00 C ATOM 237 OH TYR A 14 -0.319 13.666 -0.414 1.00 0.00 O ATOM 0 H TYR A 14 -2.937 7.172 3.176 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.716 8.273 0.370 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.825 8.324 2.656 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.197 7.675 1.154 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.193 10.635 2.379 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.652 9.226 -0.454 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.908 12.914 1.527 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.933 11.508 -1.297 1.00 0.00 H new ATOM 0 HH TYR A 14 0.336 13.675 -1.142 1.00 0.00 H new ATOM 247 N CYS A 15 -2.675 5.884 -0.227 1.00 0.00 N ATOM 248 CA CYS A 15 -2.688 4.461 -0.623 1.00 0.00 C ATOM 249 C CYS A 15 -1.788 4.441 -1.822 1.00 0.00 C ATOM 250 O CYS A 15 -1.997 5.189 -2.759 1.00 0.00 O ATOM 251 CB CYS A 15 -4.072 3.990 -1.055 1.00 0.00 C ATOM 252 SG CYS A 15 -5.384 3.868 0.186 1.00 0.00 S ATOM 0 H CYS A 15 -2.960 6.532 -0.961 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.386 3.813 0.200 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.420 4.665 -1.837 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.958 3.006 -1.511 1.00 0.00 H new ATOM 257 N ARG A 16 -0.804 3.606 -1.754 1.00 0.00 N ATOM 258 CA ARG A 16 0.134 3.515 -2.915 1.00 0.00 C ATOM 259 C ARG A 16 -0.663 2.883 -4.099 1.00 0.00 C ATOM 260 O ARG A 16 -1.775 2.403 -3.968 1.00 0.00 O ATOM 261 CB ARG A 16 1.327 2.599 -2.549 1.00 0.00 C ATOM 262 CG ARG A 16 2.701 3.130 -3.062 1.00 0.00 C ATOM 263 CD ARG A 16 3.743 1.995 -2.847 1.00 0.00 C ATOM 264 NE ARG A 16 5.148 2.520 -2.984 1.00 0.00 N ATOM 265 CZ ARG A 16 5.971 2.367 -1.987 1.00 0.00 C ATOM 266 NH1 ARG A 16 6.575 1.223 -1.898 1.00 0.00 N ATOM 267 NH2 ARG A 16 6.141 3.342 -1.142 1.00 0.00 N ATOM 0 H ARG A 16 -0.601 2.990 -0.967 1.00 0.00 H new ATOM 0 HA ARG A 16 0.520 4.499 -3.182 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.371 2.489 -1.465 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.153 1.606 -2.964 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.639 3.401 -4.116 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.993 4.028 -2.519 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.610 1.556 -1.858 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.575 1.200 -3.574 1.00 0.00 H new ATOM 0 HE ARG A 16 5.448 2.986 -3.840 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.395 0.496 -2.590 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.230 1.050 -1.136 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.631 4.217 -1.264 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.784 3.231 -0.358 1.00 0.00 H new