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 151:sc= 0.81 USER MOD Set 1.2: A 8 LYS NZ :NH3+ 136:sc= 1.78 (180deg=-0.214) USER MOD Single : A 9 GLN : amide:sc= -1.14 K(o=-1.1,f=-3!) 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 -2.523 1.205 1.967 1.00 0.00 N ATOM 16 CA CYS A 2 -3.051 2.460 2.559 1.00 0.00 C ATOM 17 C CYS A 2 -2.613 2.666 4.009 1.00 0.00 C ATOM 18 O CYS A 2 -2.564 1.744 4.801 1.00 0.00 O ATOM 19 CB CYS A 2 -4.566 2.410 2.479 1.00 0.00 C ATOM 20 SG CYS A 2 -5.355 2.272 0.855 1.00 0.00 S ATOM 0 HA CYS A 2 -2.648 3.302 1.996 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.900 1.564 3.080 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.951 3.311 2.956 1.00 0.00 H new ATOM 25 N ARG A 3 -2.304 3.908 4.281 1.00 0.00 N ATOM 26 CA ARG A 3 -1.853 4.355 5.624 1.00 0.00 C ATOM 27 C ARG A 3 -2.543 5.711 5.883 1.00 0.00 C ATOM 28 O ARG A 3 -2.950 6.381 4.951 1.00 0.00 O ATOM 29 CB ARG A 3 -0.316 4.492 5.588 1.00 0.00 C ATOM 30 CG ARG A 3 0.227 4.659 7.024 1.00 0.00 C ATOM 31 CD ARG A 3 1.001 5.986 7.183 1.00 0.00 C ATOM 32 NE ARG A 3 0.840 6.393 8.612 1.00 0.00 N ATOM 33 CZ ARG A 3 1.702 6.121 9.545 1.00 0.00 C ATOM 34 NH1 ARG A 3 2.572 5.180 9.326 1.00 0.00 N ATOM 35 NH2 ARG A 3 1.648 6.801 10.649 1.00 0.00 N ATOM 0 H ARG A 3 -2.350 4.659 3.592 1.00 0.00 H new ATOM 0 HA ARG A 3 -2.110 3.656 6.420 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.126 3.611 5.122 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -0.032 5.351 4.980 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -0.600 4.631 7.733 1.00 0.00 H new ATOM 0 HG3 ARG A 3 0.882 3.822 7.266 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.054 5.855 6.932 1.00 0.00 H new ATOM 0 HD3 ARG A 3 0.606 6.750 6.514 1.00 0.00 H new ATOM 0 HE ARG A 3 0.003 6.916 8.870 1.00 0.00 H new ATOM 0 HH11 ARG A 3 2.566 4.676 8.439 1.00 0.00 H new ATOM 0 HH12 ARG A 3 3.261 4.945 10.041 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.941 7.527 10.767 1.00 0.00 H new ATOM 0 HH22 ARG A 3 2.312 6.609 11.399 1.00 0.00 H new ATOM 49 N ARG A 4 -2.644 6.103 7.128 1.00 0.00 N ATOM 50 CA ARG A 4 -3.305 7.406 7.469 1.00 0.00 C ATOM 51 C ARG A 4 -2.212 8.396 7.905 1.00 0.00 C ATOM 52 O ARG A 4 -1.262 8.000 8.553 1.00 0.00 O ATOM 53 CB ARG A 4 -4.323 7.115 8.600 1.00 0.00 C ATOM 54 CG ARG A 4 -5.351 8.259 8.723 1.00 0.00 C ATOM 55 CD ARG A 4 -6.437 7.834 9.748 1.00 0.00 C ATOM 56 NE ARG A 4 -7.447 8.934 9.893 1.00 0.00 N ATOM 57 CZ ARG A 4 -7.754 9.404 11.065 1.00 0.00 C ATOM 58 NH1 ARG A 4 -6.873 10.123 11.698 1.00 0.00 N ATOM 59 NH2 ARG A 4 -8.936 9.112 11.526 1.00 0.00 N ATOM 0 H ARG A 4 -2.296 5.576 7.929 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.835 7.848 6.626 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.839 6.177 8.397 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.796 6.991 9.546 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.860 9.176 9.049 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.805 8.467 7.754 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.926 6.918 9.417 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.977 7.619 10.713 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.898 9.317 9.062 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.964 10.307 11.273 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.091 10.503 12.619 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.572 8.539 10.972 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.226 9.456 12.441 1.00 0.00 H new ATOM 73 N LEU A 5 -2.395 9.636 7.540 1.00 0.00 N ATOM 74 CA LEU A 5 -1.436 10.746 7.860 1.00 0.00 C ATOM 75 C LEU A 5 -2.210 12.016 8.156 1.00 0.00 C ATOM 76 O LEU A 5 -3.398 12.051 7.923 1.00 0.00 O ATOM 77 CB LEU A 5 -0.487 11.045 6.664 1.00 0.00 C ATOM 78 CG LEU A 5 -1.197 11.589 5.401 1.00 0.00 C ATOM 79 CD1 LEU A 5 -0.159 12.093 4.424 1.00 0.00 C ATOM 80 CD2 LEU A 5 -2.012 10.531 4.698 1.00 0.00 C ATOM 0 H LEU A 5 -3.209 9.943 7.007 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.847 10.429 8.720 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.263 11.769 6.984 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.044 10.130 6.401 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.866 12.384 5.728 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.655 12.477 3.533 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.421 12.890 4.889 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.506 11.275 4.146 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.489 10.964 3.819 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.360 9.713 4.391 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.776 10.150 5.376 1.00 0.00 H new ATOM 92 N CYS A 6 -1.562 13.036 8.643 1.00 0.00 N ATOM 93 CA CYS A 6 -2.287 14.296 8.933 1.00 0.00 C ATOM 94 C CYS A 6 -1.429 15.421 8.387 1.00 0.00 C ATOM 95 O CYS A 6 -0.219 15.306 8.444 1.00 0.00 O ATOM 96 CB CYS A 6 -2.480 14.382 10.447 1.00 0.00 C ATOM 97 SG CYS A 6 -3.526 13.105 11.214 1.00 0.00 S ATOM 0 H CYS A 6 -0.564 13.049 8.851 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.273 14.351 8.471 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.498 14.344 10.918 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.908 15.357 10.680 1.00 0.00 H new ATOM 102 N TYR A 7 -2.014 16.480 7.888 1.00 0.00 N ATOM 103 CA TYR A 7 -1.151 17.551 7.362 1.00 0.00 C ATOM 104 C TYR A 7 -1.112 18.627 8.436 1.00 0.00 C ATOM 105 O TYR A 7 -1.718 19.678 8.351 1.00 0.00 O ATOM 106 CB TYR A 7 -1.724 18.107 6.035 1.00 0.00 C ATOM 107 CG TYR A 7 -0.584 18.966 5.499 1.00 0.00 C ATOM 108 CD1 TYR A 7 0.494 18.355 4.889 1.00 0.00 C ATOM 109 CD2 TYR A 7 -0.597 20.338 5.648 1.00 0.00 C ATOM 110 CE1 TYR A 7 1.552 19.100 4.438 1.00 0.00 C ATOM 111 CE2 TYR A 7 0.464 21.082 5.193 1.00 0.00 C ATOM 112 CZ TYR A 7 1.539 20.464 4.591 1.00 0.00 C ATOM 113 OH TYR A 7 2.614 21.211 4.170 1.00 0.00 O ATOM 0 H TYR A 7 -3.020 16.638 7.827 1.00 0.00 H new ATOM 0 HA TYR A 7 -0.149 17.185 7.139 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.986 17.307 5.343 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.627 18.694 6.201 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.503 17.282 4.767 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.438 20.824 6.120 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.393 18.616 3.964 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.456 22.156 5.307 1.00 0.00 H new ATOM 0 HH TYR A 7 2.310 22.108 3.918 1.00 0.00 H new ATOM 123 N LYS A 8 -0.361 18.260 9.436 1.00 0.00 N ATOM 124 CA LYS A 8 -0.113 19.096 10.655 1.00 0.00 C ATOM 125 C LYS A 8 -1.345 19.819 11.205 1.00 0.00 C ATOM 126 O LYS A 8 -1.230 20.819 11.888 1.00 0.00 O ATOM 127 CB LYS A 8 0.963 20.115 10.287 1.00 0.00 C ATOM 128 CG LYS A 8 2.228 19.406 9.688 1.00 0.00 C ATOM 129 CD LYS A 8 3.147 20.406 8.919 1.00 0.00 C ATOM 130 CE LYS A 8 2.343 21.037 7.750 1.00 0.00 C ATOM 131 NZ LYS A 8 3.224 21.814 6.820 1.00 0.00 N ATOM 0 H LYS A 8 0.120 17.361 9.461 1.00 0.00 H new ATOM 0 HA LYS A 8 0.194 18.425 11.457 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.563 20.826 9.564 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.246 20.686 11.172 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.795 18.936 10.491 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.913 18.610 9.013 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.504 21.184 9.594 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.027 19.889 8.535 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.833 20.250 7.194 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.572 21.694 8.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.969 21.595 5.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.098 22.832 6.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.218 21.555 6.986 1.00 0.00 H new ATOM 145 N GLN A 9 -2.483 19.280 10.889 1.00 0.00 N ATOM 146 CA GLN A 9 -3.763 19.874 11.355 1.00 0.00 C ATOM 147 C GLN A 9 -4.928 18.960 10.973 1.00 0.00 C ATOM 148 O GLN A 9 -5.764 18.604 11.776 1.00 0.00 O ATOM 149 CB GLN A 9 -3.944 21.272 10.697 1.00 0.00 C ATOM 150 CG GLN A 9 -5.071 22.054 11.396 1.00 0.00 C ATOM 151 CD GLN A 9 -4.647 22.428 12.820 1.00 0.00 C ATOM 152 OE1 GLN A 9 -4.536 21.600 13.697 1.00 0.00 O ATOM 153 NE2 GLN A 9 -4.391 23.666 13.114 1.00 0.00 N ATOM 0 H GLN A 9 -2.584 18.440 10.319 1.00 0.00 H new ATOM 0 HA GLN A 9 -3.744 19.983 12.439 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.012 21.833 10.758 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.177 21.155 9.639 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.305 22.955 10.829 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.979 21.451 11.425 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.475 24.388 12.398 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.106 23.917 14.061 1.00 0.00 H new ATOM 162 N ARG A 10 -4.941 18.600 9.725 1.00 0.00 N ATOM 163 CA ARG A 10 -5.985 17.729 9.165 1.00 0.00 C ATOM 164 C ARG A 10 -5.438 16.323 9.036 1.00 0.00 C ATOM 165 O ARG A 10 -4.242 16.166 9.049 1.00 0.00 O ATOM 166 CB ARG A 10 -6.308 18.303 7.833 1.00 0.00 C ATOM 167 CG ARG A 10 -5.099 18.140 6.866 1.00 0.00 C ATOM 168 CD ARG A 10 -5.371 18.871 5.560 1.00 0.00 C ATOM 169 NE ARG A 10 -6.438 18.109 4.846 1.00 0.00 N ATOM 170 CZ ARG A 10 -6.262 17.783 3.603 1.00 0.00 C ATOM 171 NH1 ARG A 10 -5.603 16.704 3.305 1.00 0.00 N ATOM 172 NH2 ARG A 10 -6.772 18.590 2.722 1.00 0.00 N ATOM 0 H ARG A 10 -4.236 18.891 9.048 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.875 17.677 9.791 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.184 17.805 7.418 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -6.560 19.358 7.936 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.196 18.535 7.331 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.921 17.083 6.670 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.691 19.895 5.751 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.467 18.927 4.954 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.297 17.847 5.331 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.225 16.116 4.048 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.463 16.445 2.328 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.276 19.423 3.025 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.669 18.390 1.727 1.00 0.00 H new ATOM 186 N CYS A 11 -6.307 15.373 8.893 1.00 0.00 N ATOM 187 CA CYS A 11 -5.935 13.949 8.748 1.00 0.00 C ATOM 188 C CYS A 11 -6.605 13.375 7.510 1.00 0.00 C ATOM 189 O CYS A 11 -7.762 13.633 7.241 1.00 0.00 O ATOM 190 CB CYS A 11 -6.343 13.249 10.000 1.00 0.00 C ATOM 191 SG CYS A 11 -5.414 13.798 11.456 1.00 0.00 S ATOM 0 H CYS A 11 -7.313 15.537 8.870 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.861 13.820 8.611 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.407 13.414 10.171 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.204 12.176 9.871 1.00 0.00 H new ATOM 196 N VAL A 12 -5.822 12.615 6.803 1.00 0.00 N ATOM 197 CA VAL A 12 -6.210 11.946 5.556 1.00 0.00 C ATOM 198 C VAL A 12 -5.599 10.561 5.462 1.00 0.00 C ATOM 199 O VAL A 12 -4.876 10.110 6.327 1.00 0.00 O ATOM 200 CB VAL A 12 -5.708 12.781 4.382 1.00 0.00 C ATOM 201 CG1 VAL A 12 -6.688 13.896 4.114 1.00 0.00 C ATOM 202 CG2 VAL A 12 -4.320 13.299 4.696 1.00 0.00 C ATOM 0 H VAL A 12 -4.857 12.425 7.072 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.295 11.848 5.536 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.638 12.177 3.478 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.335 14.497 3.276 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.663 13.473 3.872 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.775 14.525 5.000 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.957 13.896 3.860 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.356 13.916 5.594 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.646 12.458 4.861 1.00 0.00 H new ATOM 212 N THR A 13 -5.927 9.955 4.363 1.00 0.00 N ATOM 213 CA THR A 13 -5.444 8.605 4.046 1.00 0.00 C ATOM 214 C THR A 13 -4.633 8.745 2.748 1.00 0.00 C ATOM 215 O THR A 13 -4.974 9.541 1.890 1.00 0.00 O ATOM 216 CB THR A 13 -6.655 7.728 3.847 1.00 0.00 C ATOM 217 OG1 THR A 13 -7.353 7.797 5.084 1.00 0.00 O ATOM 218 CG2 THR A 13 -6.266 6.278 3.723 1.00 0.00 C ATOM 0 H THR A 13 -6.533 10.362 3.650 1.00 0.00 H new ATOM 0 HA THR A 13 -4.824 8.165 4.827 1.00 0.00 H new ATOM 0 HB THR A 13 -7.204 8.048 2.962 1.00 0.00 H new ATOM 0 HG1 THR A 13 -8.163 7.248 5.034 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.161 5.672 3.581 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.602 6.151 2.868 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.753 5.960 4.631 1.00 0.00 H new ATOM 226 N TYR A 14 -3.584 7.972 2.668 1.00 0.00 N ATOM 227 CA TYR A 14 -2.674 7.933 1.507 1.00 0.00 C ATOM 228 C TYR A 14 -2.594 6.446 1.209 1.00 0.00 C ATOM 229 O TYR A 14 -2.357 5.658 2.106 1.00 0.00 O ATOM 230 CB TYR A 14 -1.294 8.458 1.889 1.00 0.00 C ATOM 231 CG TYR A 14 -1.006 9.913 1.417 1.00 0.00 C ATOM 232 CD1 TYR A 14 -1.965 10.916 1.421 1.00 0.00 C ATOM 233 CD2 TYR A 14 0.268 10.243 0.988 1.00 0.00 C ATOM 234 CE1 TYR A 14 -1.655 12.204 1.014 1.00 0.00 C ATOM 235 CE2 TYR A 14 0.573 11.528 0.581 1.00 0.00 C ATOM 236 CZ TYR A 14 -0.383 12.522 0.589 1.00 0.00 C ATOM 237 OH TYR A 14 -0.075 13.806 0.186 1.00 0.00 O ATOM 0 H TYR A 14 -3.314 7.330 3.413 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.014 8.540 0.668 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.189 8.413 2.973 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.537 7.796 1.468 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.969 10.689 1.747 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.036 9.484 0.971 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.419 12.967 1.030 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.576 11.757 0.252 1.00 0.00 H new ATOM 0 HH TYR A 14 0.867 13.848 -0.080 1.00 0.00 H new ATOM 247 N CYS A 15 -2.800 6.122 -0.030 1.00 0.00 N ATOM 248 CA CYS A 15 -2.749 4.715 -0.473 1.00 0.00 C ATOM 249 C CYS A 15 -1.711 4.714 -1.557 1.00 0.00 C ATOM 250 O CYS A 15 -1.850 5.392 -2.556 1.00 0.00 O ATOM 251 CB CYS A 15 -4.106 4.280 -1.022 1.00 0.00 C ATOM 252 SG CYS A 15 -5.478 4.164 0.154 1.00 0.00 S ATOM 0 H CYS A 15 -3.007 6.793 -0.770 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.509 4.024 0.335 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.393 4.980 -1.807 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.982 3.305 -1.494 1.00 0.00 H new ATOM 257 N ARG A 16 -0.686 3.958 -1.307 1.00 0.00 N ATOM 258 CA ARG A 16 0.402 3.866 -2.302 1.00 0.00 C ATOM 259 C ARG A 16 -0.157 2.984 -3.424 1.00 0.00 C ATOM 260 O ARG A 16 -1.050 2.184 -3.221 1.00 0.00 O ATOM 261 CB ARG A 16 1.617 3.186 -1.687 1.00 0.00 C ATOM 262 CG ARG A 16 2.734 4.163 -1.269 1.00 0.00 C ATOM 263 CD ARG A 16 2.285 5.067 -0.104 1.00 0.00 C ATOM 264 NE ARG A 16 3.515 5.796 0.348 1.00 0.00 N ATOM 265 CZ ARG A 16 4.064 5.563 1.509 1.00 0.00 C ATOM 266 NH1 ARG A 16 4.007 4.353 1.983 1.00 0.00 N ATOM 267 NH2 ARG A 16 4.645 6.543 2.138 1.00 0.00 N ATOM 0 H ARG A 16 -0.557 3.403 -0.461 1.00 0.00 H new ATOM 0 HA ARG A 16 0.712 4.849 -2.656 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.299 2.617 -0.813 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.022 2.471 -2.403 1.00 0.00 H new ATOM 0 HG2 ARG A 16 3.620 3.600 -0.974 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.017 4.780 -2.122 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.513 5.766 -0.427 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.861 4.476 0.708 1.00 0.00 H new ATOM 0 HE ARG A 16 3.934 6.493 -0.268 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.543 3.618 1.450 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.427 4.139 2.888 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.666 7.474 1.723 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.079 6.380 3.046 1.00 0.00 H new