USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=4 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 Set 1.1: A 7 TYR OH : rot 180:sc= 0.781 USER MOD Set 1.2: A 8 LYS NZ :NH3+ 146:sc= 1.7 (180deg=0.0497) USER MOD Single : A 9 GLN : amide:sc= 1.1 K(o=1.1,f=-0.086) 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 -2.358 1.219 1.922 1.00 0.00 N ATOM 16 CA CYS A 2 -2.883 2.463 2.541 1.00 0.00 C ATOM 17 C CYS A 2 -2.499 2.625 4.022 1.00 0.00 C ATOM 18 O CYS A 2 -2.458 1.673 4.782 1.00 0.00 O ATOM 19 CB CYS A 2 -4.389 2.437 2.403 1.00 0.00 C ATOM 20 SG CYS A 2 -5.127 2.329 0.754 1.00 0.00 S ATOM 0 HA CYS A 2 -2.437 3.313 2.025 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.756 1.590 2.982 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.777 3.339 2.877 1.00 0.00 H new ATOM 25 N ARG A 3 -2.230 3.863 4.352 1.00 0.00 N ATOM 26 CA ARG A 3 -1.837 4.266 5.730 1.00 0.00 C ATOM 27 C ARG A 3 -2.488 5.646 6.002 1.00 0.00 C ATOM 28 O ARG A 3 -2.809 6.357 5.065 1.00 0.00 O ATOM 29 CB ARG A 3 -0.302 4.323 5.736 1.00 0.00 C ATOM 30 CG ARG A 3 0.254 4.749 7.112 1.00 0.00 C ATOM 31 CD ARG A 3 1.335 5.817 6.892 1.00 0.00 C ATOM 32 NE ARG A 3 1.359 6.664 8.118 1.00 0.00 N ATOM 33 CZ ARG A 3 2.455 6.786 8.797 1.00 0.00 C ATOM 34 NH1 ARG A 3 2.923 5.712 9.364 1.00 0.00 N ATOM 35 NH2 ARG A 3 3.016 7.957 8.868 1.00 0.00 N ATOM 0 H ARG A 3 -2.270 4.639 3.692 1.00 0.00 H new ATOM 0 HA ARG A 3 -2.166 3.580 6.510 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.098 3.345 5.470 1.00 0.00 H new ATOM 0 HB3 ARG A 3 0.038 5.025 4.974 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -0.546 5.144 7.738 1.00 0.00 H new ATOM 0 HG3 ARG A 3 0.672 3.889 7.634 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.307 5.354 6.723 1.00 0.00 H new ATOM 0 HD3 ARG A 3 1.111 6.418 6.011 1.00 0.00 H new ATOM 0 HE ARG A 3 0.513 7.147 8.422 1.00 0.00 H new ATOM 0 HH11 ARG A 3 2.429 4.825 9.263 1.00 0.00 H new ATOM 0 HH12 ARG A 3 3.784 5.757 9.910 1.00 0.00 H new ATOM 0 HH21 ARG A 3 2.592 8.755 8.395 1.00 0.00 H new ATOM 0 HH22 ARG A 3 3.880 8.077 9.397 1.00 0.00 H new ATOM 49 N ARG A 4 -2.650 6.005 7.255 1.00 0.00 N ATOM 50 CA ARG A 4 -3.272 7.326 7.596 1.00 0.00 C ATOM 51 C ARG A 4 -2.140 8.267 8.068 1.00 0.00 C ATOM 52 O ARG A 4 -1.093 7.824 8.514 1.00 0.00 O ATOM 53 CB ARG A 4 -4.326 7.122 8.734 1.00 0.00 C ATOM 54 CG ARG A 4 -5.319 8.331 8.787 1.00 0.00 C ATOM 55 CD ARG A 4 -6.230 8.262 10.049 1.00 0.00 C ATOM 56 NE ARG A 4 -7.147 9.459 10.059 1.00 0.00 N ATOM 57 CZ ARG A 4 -8.423 9.305 10.304 1.00 0.00 C ATOM 58 NH1 ARG A 4 -9.193 8.882 9.347 1.00 0.00 N ATOM 59 NH2 ARG A 4 -8.857 9.578 11.498 1.00 0.00 N ATOM 0 H ARG A 4 -2.377 5.438 8.058 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.779 7.757 6.733 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.878 6.198 8.564 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.819 7.019 9.693 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.758 9.265 8.792 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.937 8.336 7.889 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.813 7.341 10.042 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.621 8.247 10.953 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.772 10.390 9.875 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.799 8.678 8.428 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -10.191 8.754 9.514 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.208 9.903 12.215 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.847 9.468 11.719 1.00 0.00 H new ATOM 73 N LEU A 5 -2.400 9.539 7.928 1.00 0.00 N ATOM 74 CA LEU A 5 -1.432 10.610 8.328 1.00 0.00 C ATOM 75 C LEU A 5 -2.169 11.932 8.492 1.00 0.00 C ATOM 76 O LEU A 5 -3.297 12.018 8.059 1.00 0.00 O ATOM 77 CB LEU A 5 -0.331 10.780 7.254 1.00 0.00 C ATOM 78 CG LEU A 5 -0.858 11.041 5.836 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.303 11.443 4.957 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.516 9.828 5.224 1.00 0.00 C ATOM 0 H LEU A 5 -3.273 9.895 7.539 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.969 10.319 9.271 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.317 11.607 7.545 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.286 9.881 7.239 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.609 11.827 5.907 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.055 11.632 3.945 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.764 12.348 5.354 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.039 10.640 4.937 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.869 10.072 4.222 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.794 9.013 5.166 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.360 9.522 5.842 1.00 0.00 H new ATOM 92 N CYS A 6 -1.564 12.927 9.086 1.00 0.00 N ATOM 93 CA CYS A 6 -2.272 14.221 9.248 1.00 0.00 C ATOM 94 C CYS A 6 -1.321 15.318 8.800 1.00 0.00 C ATOM 95 O CYS A 6 -0.128 15.200 9.006 1.00 0.00 O ATOM 96 CB CYS A 6 -2.654 14.352 10.722 1.00 0.00 C ATOM 97 SG CYS A 6 -3.781 13.109 11.423 1.00 0.00 S ATOM 0 H CYS A 6 -0.616 12.896 9.462 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.181 14.290 8.651 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.735 14.338 11.308 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.108 15.333 10.864 1.00 0.00 H new ATOM 102 N TYR A 7 -1.836 16.365 8.213 1.00 0.00 N ATOM 103 CA TYR A 7 -0.936 17.435 7.769 1.00 0.00 C ATOM 104 C TYR A 7 -1.216 18.559 8.751 1.00 0.00 C ATOM 105 O TYR A 7 -2.063 19.396 8.508 1.00 0.00 O ATOM 106 CB TYR A 7 -1.274 17.841 6.315 1.00 0.00 C ATOM 107 CG TYR A 7 -0.116 18.737 5.891 1.00 0.00 C ATOM 108 CD1 TYR A 7 -0.172 20.099 6.104 1.00 0.00 C ATOM 109 CD2 TYR A 7 1.015 18.183 5.324 1.00 0.00 C ATOM 110 CE1 TYR A 7 0.894 20.892 5.759 1.00 0.00 C ATOM 111 CE2 TYR A 7 2.079 18.980 4.982 1.00 0.00 C ATOM 112 CZ TYR A 7 2.022 20.335 5.201 1.00 0.00 C ATOM 113 OH TYR A 7 3.097 21.140 4.900 1.00 0.00 O ATOM 0 H TYR A 7 -2.828 16.513 8.029 1.00 0.00 H new ATOM 0 HA TYR A 7 0.117 17.152 7.759 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.358 16.968 5.668 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.226 18.370 6.261 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.055 20.541 6.542 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.062 17.118 5.149 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.847 21.958 5.926 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.962 18.541 4.540 1.00 0.00 H new ATOM 0 HH TYR A 7 3.815 20.596 4.513 1.00 0.00 H new ATOM 123 N LYS A 8 -0.481 18.495 9.834 1.00 0.00 N ATOM 124 CA LYS A 8 -0.564 19.484 10.956 1.00 0.00 C ATOM 125 C LYS A 8 -1.914 20.233 10.977 1.00 0.00 C ATOM 126 O LYS A 8 -1.969 21.388 10.607 1.00 0.00 O ATOM 127 CB LYS A 8 0.561 20.504 10.800 1.00 0.00 C ATOM 128 CG LYS A 8 1.962 19.845 10.534 1.00 0.00 C ATOM 129 CD LYS A 8 2.919 20.838 9.791 1.00 0.00 C ATOM 130 CE LYS A 8 2.308 21.188 8.399 1.00 0.00 C ATOM 131 NZ LYS A 8 3.228 22.008 7.551 1.00 0.00 N ATOM 0 H LYS A 8 0.208 17.759 9.993 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.472 18.933 11.892 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.321 21.177 9.977 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.619 21.113 11.702 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.410 19.542 11.480 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.835 18.942 9.937 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.053 21.744 10.382 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.905 20.389 9.667 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.062 20.265 7.873 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.374 21.731 8.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.101 21.750 6.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.011 23.017 7.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.213 21.828 7.833 1.00 0.00 H new ATOM 145 N GLN A 9 -2.907 19.495 11.400 1.00 0.00 N ATOM 146 CA GLN A 9 -4.363 19.890 11.555 1.00 0.00 C ATOM 147 C GLN A 9 -5.314 18.899 10.879 1.00 0.00 C ATOM 148 O GLN A 9 -6.204 18.374 11.518 1.00 0.00 O ATOM 149 CB GLN A 9 -4.702 21.279 10.931 1.00 0.00 C ATOM 150 CG GLN A 9 -4.224 22.424 11.851 1.00 0.00 C ATOM 151 CD GLN A 9 -4.117 23.685 10.998 1.00 0.00 C ATOM 152 OE1 GLN A 9 -4.992 24.518 10.954 1.00 0.00 O ATOM 153 NE2 GLN A 9 -3.046 23.852 10.292 1.00 0.00 N ATOM 0 H GLN A 9 -2.754 18.525 11.676 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.502 19.910 12.636 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.228 21.369 9.954 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.777 21.359 10.772 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.926 22.575 12.671 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.260 22.180 12.297 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.302 23.155 10.322 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.946 24.680 9.705 1.00 0.00 H new ATOM 162 N ARG A 10 -5.114 18.652 9.616 1.00 0.00 N ATOM 163 CA ARG A 10 -5.987 17.721 8.893 1.00 0.00 C ATOM 164 C ARG A 10 -5.401 16.332 8.925 1.00 0.00 C ATOM 165 O ARG A 10 -4.215 16.168 9.071 1.00 0.00 O ATOM 166 CB ARG A 10 -6.077 18.244 7.490 1.00 0.00 C ATOM 167 CG ARG A 10 -4.739 18.098 6.739 1.00 0.00 C ATOM 168 CD ARG A 10 -4.804 18.853 5.389 1.00 0.00 C ATOM 169 NE ARG A 10 -5.533 17.990 4.405 1.00 0.00 N ATOM 170 CZ ARG A 10 -5.001 17.713 3.254 1.00 0.00 C ATOM 171 NH1 ARG A 10 -4.044 16.838 3.225 1.00 0.00 N ATOM 172 NH2 ARG A 10 -5.461 18.334 2.206 1.00 0.00 N ATOM 0 H ARG A 10 -4.369 19.067 9.056 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.977 17.654 9.344 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -6.857 17.707 6.951 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -6.369 19.294 7.511 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.926 18.494 7.348 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.523 17.044 6.565 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.317 19.807 5.511 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.799 19.075 5.029 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.453 17.618 4.641 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.734 16.393 4.089 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.602 16.595 2.339 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.216 19.013 2.306 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.067 18.141 1.285 1.00 0.00 H new ATOM 186 N CYS A 11 -6.259 15.383 8.764 1.00 0.00 N ATOM 187 CA CYS A 11 -5.903 13.955 8.757 1.00 0.00 C ATOM 188 C CYS A 11 -6.495 13.366 7.501 1.00 0.00 C ATOM 189 O CYS A 11 -7.650 13.568 7.186 1.00 0.00 O ATOM 190 CB CYS A 11 -6.448 13.326 9.985 1.00 0.00 C ATOM 191 SG CYS A 11 -5.648 13.886 11.510 1.00 0.00 S ATOM 0 H CYS A 11 -7.255 15.554 8.629 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.826 13.788 8.757 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.516 13.537 10.047 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.341 12.244 9.906 1.00 0.00 H new ATOM 196 N VAL A 12 -5.641 12.655 6.837 1.00 0.00 N ATOM 197 CA VAL A 12 -5.930 11.976 5.574 1.00 0.00 C ATOM 198 C VAL A 12 -5.379 10.565 5.554 1.00 0.00 C ATOM 199 O VAL A 12 -4.812 10.049 6.498 1.00 0.00 O ATOM 200 CB VAL A 12 -5.283 12.791 4.450 1.00 0.00 C ATOM 201 CG1 VAL A 12 -6.144 13.997 4.168 1.00 0.00 C ATOM 202 CG2 VAL A 12 -3.877 13.182 4.858 1.00 0.00 C ATOM 0 H VAL A 12 -4.682 12.514 7.155 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.010 11.905 5.446 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.210 12.202 3.536 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.694 14.586 3.369 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.138 13.671 3.863 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.223 14.606 5.068 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.414 13.762 4.059 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.916 13.782 5.767 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.288 12.283 5.041 1.00 0.00 H new ATOM 212 N THR A 13 -5.588 9.991 4.412 1.00 0.00 N ATOM 213 CA THR A 13 -5.138 8.629 4.125 1.00 0.00 C ATOM 214 C THR A 13 -4.341 8.775 2.827 1.00 0.00 C ATOM 215 O THR A 13 -4.675 9.586 1.980 1.00 0.00 O ATOM 216 CB THR A 13 -6.378 7.785 3.957 1.00 0.00 C ATOM 217 OG1 THR A 13 -6.973 7.776 5.251 1.00 0.00 O ATOM 218 CG2 THR A 13 -6.048 6.343 3.667 1.00 0.00 C ATOM 0 H THR A 13 -6.076 10.440 3.637 1.00 0.00 H new ATOM 0 HA THR A 13 -4.525 8.158 4.894 1.00 0.00 H new ATOM 0 HB THR A 13 -6.989 8.181 3.146 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.796 7.244 5.229 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.971 5.774 3.554 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.468 6.281 2.746 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.466 5.930 4.491 1.00 0.00 H new ATOM 226 N TYR A 14 -3.310 7.986 2.753 1.00 0.00 N ATOM 227 CA TYR A 14 -2.412 7.950 1.593 1.00 0.00 C ATOM 228 C TYR A 14 -2.326 6.476 1.278 1.00 0.00 C ATOM 229 O TYR A 14 -2.058 5.662 2.144 1.00 0.00 O ATOM 230 CB TYR A 14 -1.076 8.530 2.010 1.00 0.00 C ATOM 231 CG TYR A 14 -0.881 10.002 1.551 1.00 0.00 C ATOM 232 CD1 TYR A 14 -1.734 11.031 1.934 1.00 0.00 C ATOM 233 CD2 TYR A 14 0.193 10.324 0.744 1.00 0.00 C ATOM 234 CE1 TYR A 14 -1.512 12.334 1.523 1.00 0.00 C ATOM 235 CE2 TYR A 14 0.408 11.627 0.337 1.00 0.00 C ATOM 236 CZ TYR A 14 -0.441 12.649 0.721 1.00 0.00 C ATOM 237 OH TYR A 14 -0.230 13.954 0.318 1.00 0.00 O ATOM 0 H TYR A 14 -3.050 7.335 3.494 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.742 8.525 0.728 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.987 8.479 3.095 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.275 7.917 1.596 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.584 10.810 2.563 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.873 9.547 0.427 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.190 13.114 1.837 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.256 11.852 -0.293 1.00 0.00 H new ATOM 0 HH TYR A 14 0.572 13.997 -0.243 1.00 0.00 H new ATOM 247 N CYS A 15 -2.570 6.207 0.034 1.00 0.00 N ATOM 248 CA CYS A 15 -2.533 4.834 -0.480 1.00 0.00 C ATOM 249 C CYS A 15 -1.542 4.925 -1.605 1.00 0.00 C ATOM 250 O CYS A 15 -1.576 5.826 -2.420 1.00 0.00 O ATOM 251 CB CYS A 15 -3.886 4.411 -1.032 1.00 0.00 C ATOM 252 SG CYS A 15 -5.264 4.245 0.129 1.00 0.00 S ATOM 0 H CYS A 15 -2.801 6.912 -0.666 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.275 4.107 0.290 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.177 5.134 -1.794 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.756 3.453 -1.535 1.00 0.00 H new ATOM 257 N ARG A 16 -0.681 3.973 -1.577 1.00 0.00 N ATOM 258 CA ARG A 16 0.383 3.862 -2.598 1.00 0.00 C ATOM 259 C ARG A 16 -0.142 3.036 -3.783 1.00 0.00 C ATOM 260 O ARG A 16 -1.099 2.299 -3.675 1.00 0.00 O ATOM 261 CB ARG A 16 1.569 3.167 -1.950 1.00 0.00 C ATOM 262 CG ARG A 16 2.605 4.164 -1.393 1.00 0.00 C ATOM 263 CD ARG A 16 1.953 5.091 -0.311 1.00 0.00 C ATOM 264 NE ARG A 16 2.990 5.935 0.397 1.00 0.00 N ATOM 265 CZ ARG A 16 4.250 5.847 0.093 1.00 0.00 C ATOM 266 NH1 ARG A 16 4.898 4.821 0.553 1.00 0.00 N ATOM 267 NH2 ARG A 16 4.787 6.770 -0.650 1.00 0.00 N ATOM 0 H ARG A 16 -0.664 3.240 -0.868 1.00 0.00 H new ATOM 0 HA ARG A 16 0.682 4.843 -2.967 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.214 2.527 -1.142 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.050 2.519 -2.682 1.00 0.00 H new ATOM 0 HG2 ARG A 16 3.443 3.620 -0.956 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.007 4.770 -2.205 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.216 5.740 -0.784 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.420 4.481 0.418 1.00 0.00 H new ATOM 0 HE ARG A 16 2.695 6.585 1.126 1.00 0.00 H new ATOM 0 HH11 ARG A 16 4.416 4.128 1.126 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.889 4.707 0.342 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.220 7.549 -0.985 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.775 6.715 -0.897 1.00 0.00 H new