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= -6.84! C(o=-6.8!,f=-4.1!) 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 -2.153 1.374 2.136 1.00 0.00 N ATOM 16 CA CYS A 2 -2.970 2.488 2.646 1.00 0.00 C ATOM 17 C CYS A 2 -2.632 2.704 4.120 1.00 0.00 C ATOM 18 O CYS A 2 -2.810 1.844 4.966 1.00 0.00 O ATOM 19 CB CYS A 2 -4.431 2.151 2.502 1.00 0.00 C ATOM 20 SG CYS A 2 -5.164 1.982 0.857 1.00 0.00 S ATOM 0 HA CYS A 2 -2.760 3.396 2.080 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.600 1.213 3.030 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.994 2.920 3.030 1.00 0.00 H new ATOM 25 N ARG A 3 -2.140 3.885 4.362 1.00 0.00 N ATOM 26 CA ARG A 3 -1.743 4.296 5.734 1.00 0.00 C ATOM 27 C ARG A 3 -2.176 5.759 5.878 1.00 0.00 C ATOM 28 O ARG A 3 -2.510 6.391 4.892 1.00 0.00 O ATOM 29 CB ARG A 3 -0.208 4.090 5.841 1.00 0.00 C ATOM 30 CG ARG A 3 0.295 4.388 7.277 1.00 0.00 C ATOM 31 CD ARG A 3 0.980 5.770 7.328 1.00 0.00 C ATOM 32 NE ARG A 3 2.381 5.619 6.831 1.00 0.00 N ATOM 33 CZ ARG A 3 3.361 5.820 7.666 1.00 0.00 C ATOM 34 NH1 ARG A 3 3.624 4.868 8.509 1.00 0.00 N ATOM 35 NH2 ARG A 3 4.014 6.941 7.625 1.00 0.00 N ATOM 0 H ARG A 3 -1.993 4.599 3.648 1.00 0.00 H new ATOM 0 HA ARG A 3 -2.206 3.721 6.536 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.045 3.065 5.569 1.00 0.00 H new ATOM 0 HB3 ARG A 3 0.300 4.743 5.131 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -0.542 4.363 7.975 1.00 0.00 H new ATOM 0 HG3 ARG A 3 0.996 3.615 7.592 1.00 0.00 H new ATOM 0 HD2 ARG A 3 0.435 6.487 6.714 1.00 0.00 H new ATOM 0 HD3 ARG A 3 0.978 6.157 8.347 1.00 0.00 H new ATOM 0 HE ARG A 3 2.566 5.365 5.861 1.00 0.00 H new ATOM 0 HH11 ARG A 3 3.073 4.010 8.498 1.00 0.00 H new ATOM 0 HH12 ARG A 3 4.382 4.978 9.183 1.00 0.00 H new ATOM 0 HH21 ARG A 3 3.759 7.655 6.943 1.00 0.00 H new ATOM 0 HH22 ARG A 3 4.783 7.108 8.275 1.00 0.00 H new ATOM 49 N ARG A 4 -2.144 6.264 7.084 1.00 0.00 N ATOM 50 CA ARG A 4 -2.554 7.683 7.314 1.00 0.00 C ATOM 51 C ARG A 4 -1.281 8.510 7.464 1.00 0.00 C ATOM 52 O ARG A 4 -0.328 8.059 8.068 1.00 0.00 O ATOM 53 CB ARG A 4 -3.360 7.816 8.613 1.00 0.00 C ATOM 54 CG ARG A 4 -4.083 9.178 8.579 1.00 0.00 C ATOM 55 CD ARG A 4 -4.433 9.679 10.003 1.00 0.00 C ATOM 56 NE ARG A 4 -5.055 8.563 10.790 1.00 0.00 N ATOM 57 CZ ARG A 4 -6.301 8.633 11.132 1.00 0.00 C ATOM 58 NH1 ARG A 4 -7.156 8.485 10.169 1.00 0.00 N ATOM 59 NH2 ARG A 4 -6.605 8.844 12.377 1.00 0.00 N ATOM 0 H ARG A 4 -1.852 5.756 7.919 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.169 8.021 6.480 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.080 7.003 8.701 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.702 7.754 9.480 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.451 9.913 8.080 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -4.996 9.090 7.990 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.534 10.035 10.506 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.120 10.523 9.944 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.497 7.751 11.055 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.829 8.325 9.216 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -8.156 8.528 10.364 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.866 8.952 13.071 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.583 8.901 12.660 1.00 0.00 H new ATOM 73 N LEU A 5 -1.310 9.696 6.924 1.00 0.00 N ATOM 74 CA LEU A 5 -0.171 10.624 6.973 1.00 0.00 C ATOM 75 C LEU A 5 -0.797 12.003 7.288 1.00 0.00 C ATOM 76 O LEU A 5 -1.976 12.192 7.069 1.00 0.00 O ATOM 77 CB LEU A 5 0.481 10.509 5.576 1.00 0.00 C ATOM 78 CG LEU A 5 1.275 11.759 5.265 1.00 0.00 C ATOM 79 CD1 LEU A 5 2.539 11.834 6.091 1.00 0.00 C ATOM 80 CD2 LEU A 5 1.607 11.830 3.794 1.00 0.00 C ATOM 0 H LEU A 5 -2.122 10.066 6.430 1.00 0.00 H new ATOM 0 HA LEU A 5 0.600 10.435 7.720 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.134 9.637 5.542 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.289 10.361 4.819 1.00 0.00 H new ATOM 0 HG LEU A 5 0.652 12.614 5.526 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.084 12.745 5.841 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.281 11.844 7.150 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.165 10.967 5.878 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.178 12.737 3.593 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.198 10.959 3.512 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.685 11.846 3.213 1.00 0.00 H new ATOM 92 N CYS A 6 -0.019 12.934 7.769 1.00 0.00 N ATOM 93 CA CYS A 6 -0.543 14.289 8.095 1.00 0.00 C ATOM 94 C CYS A 6 0.388 15.329 7.457 1.00 0.00 C ATOM 95 O CYS A 6 1.507 15.015 7.107 1.00 0.00 O ATOM 96 CB CYS A 6 -0.589 14.379 9.626 1.00 0.00 C ATOM 97 SG CYS A 6 -1.670 13.194 10.480 1.00 0.00 S ATOM 0 H CYS A 6 0.976 12.809 7.953 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.543 14.476 7.704 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.425 14.250 10.005 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.905 15.386 9.899 1.00 0.00 H new ATOM 102 N TYR A 7 -0.080 16.535 7.313 1.00 0.00 N ATOM 103 CA TYR A 7 0.736 17.614 6.712 1.00 0.00 C ATOM 104 C TYR A 7 0.662 18.752 7.728 1.00 0.00 C ATOM 105 O TYR A 7 -0.331 19.452 7.789 1.00 0.00 O ATOM 106 CB TYR A 7 0.113 17.993 5.356 1.00 0.00 C ATOM 107 CG TYR A 7 1.212 17.974 4.293 1.00 0.00 C ATOM 108 CD1 TYR A 7 2.109 19.017 4.189 1.00 0.00 C ATOM 109 CD2 TYR A 7 1.325 16.902 3.430 1.00 0.00 C ATOM 110 CE1 TYR A 7 3.101 18.989 3.237 1.00 0.00 C ATOM 111 CE2 TYR A 7 2.317 16.877 2.480 1.00 0.00 C ATOM 112 CZ TYR A 7 3.211 17.921 2.380 1.00 0.00 C ATOM 113 OH TYR A 7 4.212 17.915 1.436 1.00 0.00 O ATOM 0 H TYR A 7 -1.018 16.821 7.595 1.00 0.00 H new ATOM 0 HA TYR A 7 1.773 17.343 6.515 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.679 17.291 5.094 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.343 18.982 5.412 1.00 0.00 H new ATOM 0 HD1 TYR A 7 2.032 19.860 4.859 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.630 16.079 3.502 1.00 0.00 H new ATOM 0 HE1 TYR A 7 3.797 19.811 3.163 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.397 16.035 1.808 1.00 0.00 H new ATOM 0 HH TYR A 7 4.158 17.092 0.907 1.00 0.00 H new ATOM 123 N LYS A 8 1.694 18.911 8.510 1.00 0.00 N ATOM 124 CA LYS A 8 1.758 19.983 9.553 1.00 0.00 C ATOM 125 C LYS A 8 0.763 19.750 10.700 1.00 0.00 C ATOM 126 O LYS A 8 1.146 19.485 11.821 1.00 0.00 O ATOM 127 CB LYS A 8 1.526 21.358 8.828 1.00 0.00 C ATOM 128 CG LYS A 8 2.267 21.326 7.443 1.00 0.00 C ATOM 129 CD LYS A 8 3.033 22.618 7.137 1.00 0.00 C ATOM 130 CE LYS A 8 4.272 22.640 8.053 1.00 0.00 C ATOM 131 NZ LYS A 8 5.201 23.739 7.644 1.00 0.00 N ATOM 0 H LYS A 8 2.526 18.322 8.469 1.00 0.00 H new ATOM 0 HA LYS A 8 2.736 19.975 10.033 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.460 21.534 8.683 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.904 22.177 9.440 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.963 20.487 7.430 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.538 21.148 6.652 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.329 22.651 6.088 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.405 23.490 7.318 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.964 22.782 9.089 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.788 21.681 8.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.032 23.742 8.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.508 23.587 6.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.710 24.653 7.716 1.00 0.00 H new ATOM 145 N GLN A 9 -0.481 19.863 10.363 1.00 0.00 N ATOM 146 CA GLN A 9 -1.602 19.672 11.324 1.00 0.00 C ATOM 147 C GLN A 9 -2.805 18.942 10.695 1.00 0.00 C ATOM 148 O GLN A 9 -3.710 18.552 11.403 1.00 0.00 O ATOM 149 CB GLN A 9 -2.064 21.066 11.882 1.00 0.00 C ATOM 150 CG GLN A 9 -2.811 21.921 10.825 1.00 0.00 C ATOM 151 CD GLN A 9 -1.919 22.136 9.608 1.00 0.00 C ATOM 152 OE1 GLN A 9 -1.019 22.947 9.611 1.00 0.00 O ATOM 153 NE2 GLN A 9 -2.118 21.421 8.541 1.00 0.00 N ATOM 0 H GLN A 9 -0.785 20.091 9.416 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.229 19.044 12.133 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.715 20.910 12.742 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -1.193 21.616 12.238 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.733 21.423 10.527 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.093 22.882 11.255 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.871 20.733 8.521 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.521 21.547 7.724 1.00 0.00 H new ATOM 162 N ARG A 10 -2.810 18.764 9.397 1.00 0.00 N ATOM 163 CA ARG A 10 -3.941 18.077 8.742 1.00 0.00 C ATOM 164 C ARG A 10 -3.547 16.630 8.558 1.00 0.00 C ATOM 165 O ARG A 10 -2.377 16.351 8.549 1.00 0.00 O ATOM 166 CB ARG A 10 -4.154 18.721 7.402 1.00 0.00 C ATOM 167 CG ARG A 10 -2.973 18.391 6.440 1.00 0.00 C ATOM 168 CD ARG A 10 -3.063 19.132 5.109 1.00 0.00 C ATOM 169 NE ARG A 10 -4.202 18.541 4.359 1.00 0.00 N ATOM 170 CZ ARG A 10 -5.115 19.312 3.871 1.00 0.00 C ATOM 171 NH1 ARG A 10 -5.989 19.800 4.697 1.00 0.00 N ATOM 172 NH2 ARG A 10 -5.078 19.533 2.593 1.00 0.00 N ATOM 0 H ARG A 10 -2.069 19.071 8.767 1.00 0.00 H new ATOM 0 HA ARG A 10 -4.856 18.143 9.331 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.091 18.371 6.969 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.242 19.801 7.521 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.032 18.645 6.928 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.954 17.318 6.251 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.220 20.198 5.271 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.135 19.028 4.546 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.262 17.531 4.231 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.937 19.570 5.689 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.728 20.414 4.354 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.349 19.104 2.022 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.778 20.135 2.159 1.00 0.00 H new ATOM 186 N CYS A 11 -4.504 15.778 8.395 1.00 0.00 N ATOM 187 CA CYS A 11 -4.264 14.339 8.198 1.00 0.00 C ATOM 188 C CYS A 11 -5.132 13.822 7.065 1.00 0.00 C ATOM 189 O CYS A 11 -6.269 14.227 6.918 1.00 0.00 O ATOM 190 CB CYS A 11 -4.552 13.659 9.500 1.00 0.00 C ATOM 191 SG CYS A 11 -3.432 14.120 10.849 1.00 0.00 S ATOM 0 H CYS A 11 -5.491 16.036 8.391 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.232 14.136 7.912 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.575 13.890 9.798 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.499 12.580 9.352 1.00 0.00 H new ATOM 196 N VAL A 12 -4.530 12.945 6.310 1.00 0.00 N ATOM 197 CA VAL A 12 -5.133 12.279 5.135 1.00 0.00 C ATOM 198 C VAL A 12 -4.643 10.830 5.054 1.00 0.00 C ATOM 199 O VAL A 12 -3.828 10.381 5.839 1.00 0.00 O ATOM 200 CB VAL A 12 -4.715 13.025 3.842 1.00 0.00 C ATOM 201 CG1 VAL A 12 -5.758 14.053 3.481 1.00 0.00 C ATOM 202 CG2 VAL A 12 -3.366 13.689 4.003 1.00 0.00 C ATOM 0 H VAL A 12 -3.570 12.647 6.483 1.00 0.00 H new ATOM 0 HA VAL A 12 -6.218 12.295 5.236 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.636 12.292 3.039 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.457 14.573 2.571 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.715 13.558 3.316 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.857 14.772 4.294 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.101 14.204 3.079 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.410 14.409 4.820 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.613 12.933 4.226 1.00 0.00 H new ATOM 212 N THR A 13 -5.161 10.156 4.072 1.00 0.00 N ATOM 213 CA THR A 13 -4.788 8.746 3.855 1.00 0.00 C ATOM 214 C THR A 13 -3.990 8.733 2.561 1.00 0.00 C ATOM 215 O THR A 13 -4.266 9.497 1.655 1.00 0.00 O ATOM 216 CB THR A 13 -6.053 7.927 3.712 1.00 0.00 C ATOM 217 OG1 THR A 13 -6.762 8.131 4.930 1.00 0.00 O ATOM 218 CG2 THR A 13 -5.736 6.453 3.690 1.00 0.00 C ATOM 0 H THR A 13 -5.835 10.531 3.405 1.00 0.00 H new ATOM 0 HA THR A 13 -4.208 8.327 4.677 1.00 0.00 H new ATOM 0 HB THR A 13 -6.585 8.212 2.804 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.602 7.627 4.908 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.660 5.884 3.587 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.079 6.235 2.848 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.240 6.174 4.619 1.00 0.00 H new ATOM 226 N TYR A 14 -3.023 7.866 2.532 1.00 0.00 N ATOM 227 CA TYR A 14 -2.140 7.694 1.366 1.00 0.00 C ATOM 228 C TYR A 14 -2.274 6.217 1.046 1.00 0.00 C ATOM 229 O TYR A 14 -2.038 5.415 1.929 1.00 0.00 O ATOM 230 CB TYR A 14 -0.720 8.068 1.799 1.00 0.00 C ATOM 231 CG TYR A 14 -0.285 9.431 1.225 1.00 0.00 C ATOM 232 CD1 TYR A 14 -0.925 10.598 1.599 1.00 0.00 C ATOM 233 CD2 TYR A 14 0.764 9.512 0.328 1.00 0.00 C ATOM 234 CE1 TYR A 14 -0.523 11.816 1.085 1.00 0.00 C ATOM 235 CE2 TYR A 14 1.162 10.735 -0.184 1.00 0.00 C ATOM 236 CZ TYR A 14 0.521 11.902 0.190 1.00 0.00 C ATOM 237 OH TYR A 14 0.904 13.133 -0.309 1.00 0.00 O ATOM 0 H TYR A 14 -2.805 7.244 3.310 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.381 8.309 0.499 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.669 8.099 2.887 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.025 7.296 1.469 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.746 10.557 2.299 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.278 8.612 0.024 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.036 12.716 1.390 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.983 10.778 -0.884 1.00 0.00 H new ATOM 0 HH TYR A 14 1.656 13.016 -0.927 1.00 0.00 H new ATOM 247 N CYS A 15 -2.657 5.916 -0.163 1.00 0.00 N ATOM 248 CA CYS A 15 -2.810 4.504 -0.585 1.00 0.00 C ATOM 249 C CYS A 15 -1.933 4.424 -1.819 1.00 0.00 C ATOM 250 O CYS A 15 -2.184 5.129 -2.778 1.00 0.00 O ATOM 251 CB CYS A 15 -4.248 4.161 -0.991 1.00 0.00 C ATOM 252 SG CYS A 15 -5.495 3.896 0.294 1.00 0.00 S ATOM 0 H CYS A 15 -2.873 6.603 -0.885 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.550 3.817 0.221 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.607 4.965 -1.634 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.209 3.258 -1.600 1.00 0.00 H new ATOM 257 N ARG A 16 -0.927 3.605 -1.781 1.00 0.00 N ATOM 258 CA ARG A 16 -0.050 3.498 -2.997 1.00 0.00 C ATOM 259 C ARG A 16 -0.671 2.545 -4.048 1.00 0.00 C ATOM 260 O ARG A 16 -1.458 1.675 -3.742 1.00 0.00 O ATOM 261 CB ARG A 16 1.355 2.974 -2.553 1.00 0.00 C ATOM 262 CG ARG A 16 2.186 2.433 -3.767 1.00 0.00 C ATOM 263 CD ARG A 16 3.650 2.186 -3.388 1.00 0.00 C ATOM 264 NE ARG A 16 4.343 3.514 -3.398 1.00 0.00 N ATOM 265 CZ ARG A 16 5.360 3.713 -4.182 1.00 0.00 C ATOM 266 NH1 ARG A 16 6.515 3.284 -3.773 1.00 0.00 N ATOM 267 NH2 ARG A 16 5.158 4.321 -5.314 1.00 0.00 N ATOM 0 H ARG A 16 -0.669 3.015 -0.990 1.00 0.00 H new ATOM 0 HA ARG A 16 0.046 4.480 -3.460 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.906 3.779 -2.066 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.231 2.181 -1.816 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.742 1.505 -4.127 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.139 3.148 -4.588 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.719 1.724 -2.403 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.120 1.502 -4.095 1.00 0.00 H new ATOM 0 HE ARG A 16 4.016 4.263 -2.788 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.594 2.814 -2.871 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.343 3.417 -4.353 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.219 4.629 -5.567 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.939 4.490 -5.948 1.00 0.00 H new