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 X(o=0,f=0) 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 -2.597 1.416 1.871 1.00 0.00 N ATOM 16 CA CYS A 2 -3.127 2.666 2.459 1.00 0.00 C ATOM 17 C CYS A 2 -2.660 2.844 3.908 1.00 0.00 C ATOM 18 O CYS A 2 -2.852 1.996 4.764 1.00 0.00 O ATOM 19 CB CYS A 2 -4.628 2.611 2.399 1.00 0.00 C ATOM 20 SG CYS A 2 -5.430 2.465 0.783 1.00 0.00 S ATOM 0 HA CYS A 2 -2.753 3.519 1.893 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.952 1.766 3.006 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.011 3.512 2.877 1.00 0.00 H new ATOM 25 N ARG A 3 -2.057 3.988 4.098 1.00 0.00 N ATOM 26 CA ARG A 3 -1.510 4.393 5.417 1.00 0.00 C ATOM 27 C ARG A 3 -2.064 5.817 5.680 1.00 0.00 C ATOM 28 O ARG A 3 -2.435 6.517 4.754 1.00 0.00 O ATOM 29 CB ARG A 3 0.038 4.284 5.248 1.00 0.00 C ATOM 30 CG ARG A 3 0.794 4.451 6.582 1.00 0.00 C ATOM 31 CD ARG A 3 1.106 5.943 6.825 1.00 0.00 C ATOM 32 NE ARG A 3 1.060 6.205 8.296 1.00 0.00 N ATOM 33 CZ ARG A 3 2.090 6.684 8.920 1.00 0.00 C ATOM 34 NH1 ARG A 3 3.201 6.003 8.940 1.00 0.00 N ATOM 35 NH2 ARG A 3 1.901 7.836 9.483 1.00 0.00 N ATOM 0 H ARG A 3 -1.919 4.680 3.362 1.00 0.00 H new ATOM 0 HA ARG A 3 -1.788 3.791 6.282 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.285 3.315 4.814 1.00 0.00 H new ATOM 0 HB3 ARG A 3 0.377 5.044 4.545 1.00 0.00 H new ATOM 0 HG2 ARG A 3 0.193 4.058 7.402 1.00 0.00 H new ATOM 0 HG3 ARG A 3 1.720 3.876 6.560 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.089 6.194 6.426 1.00 0.00 H new ATOM 0 HD3 ARG A 3 0.382 6.571 6.306 1.00 0.00 H new ATOM 0 HE ARG A 3 0.206 6.004 8.816 1.00 0.00 H new ATOM 0 HH11 ARG A 3 3.255 5.101 8.467 1.00 0.00 H new ATOM 0 HH12 ARG A 3 4.017 6.372 9.429 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.992 8.294 9.414 1.00 0.00 H new ATOM 0 HH22 ARG A 3 2.661 8.284 9.995 1.00 0.00 H new ATOM 49 N ARG A 4 -2.102 6.226 6.927 1.00 0.00 N ATOM 50 CA ARG A 4 -2.634 7.592 7.273 1.00 0.00 C ATOM 51 C ARG A 4 -1.498 8.507 7.762 1.00 0.00 C ATOM 52 O ARG A 4 -0.651 8.090 8.533 1.00 0.00 O ATOM 53 CB ARG A 4 -3.713 7.429 8.383 1.00 0.00 C ATOM 54 CG ARG A 4 -4.716 8.624 8.377 1.00 0.00 C ATOM 55 CD ARG A 4 -4.800 9.338 9.751 1.00 0.00 C ATOM 56 NE ARG A 4 -5.142 8.341 10.823 1.00 0.00 N ATOM 57 CZ ARG A 4 -6.239 8.463 11.498 1.00 0.00 C ATOM 58 NH1 ARG A 4 -6.231 9.262 12.521 1.00 0.00 N ATOM 59 NH2 ARG A 4 -7.266 7.781 11.100 1.00 0.00 N ATOM 0 H ARG A 4 -1.787 5.674 7.725 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.074 8.052 6.388 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.255 6.495 8.232 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.229 7.363 9.357 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.414 9.343 7.616 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.706 8.262 8.099 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.849 9.820 9.980 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.555 10.123 9.718 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.508 7.567 11.019 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.380 9.767 12.767 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.076 9.385 13.079 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.191 7.176 10.282 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.150 7.849 11.605 1.00 0.00 H new ATOM 73 N LEU A 5 -1.527 9.732 7.302 1.00 0.00 N ATOM 74 CA LEU A 5 -0.499 10.765 7.665 1.00 0.00 C ATOM 75 C LEU A 5 -1.168 12.103 7.950 1.00 0.00 C ATOM 76 O LEU A 5 -2.340 12.274 7.681 1.00 0.00 O ATOM 77 CB LEU A 5 0.505 11.044 6.516 1.00 0.00 C ATOM 78 CG LEU A 5 -0.232 11.529 5.246 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.659 12.447 4.439 1.00 0.00 C ATOM 80 CD2 LEU A 5 -0.590 10.338 4.396 1.00 0.00 C ATOM 0 H LEU A 5 -2.247 10.074 6.666 1.00 0.00 H new ATOM 0 HA LEU A 5 0.021 10.360 8.533 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.226 11.797 6.833 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.068 10.138 6.291 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.130 12.069 5.546 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.127 12.780 3.548 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.933 13.312 5.043 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.561 11.911 4.143 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.110 10.674 3.499 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.319 9.808 4.111 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.238 9.669 4.962 1.00 0.00 H new ATOM 92 N CYS A 6 -0.405 13.021 8.469 1.00 0.00 N ATOM 93 CA CYS A 6 -0.980 14.347 8.757 1.00 0.00 C ATOM 94 C CYS A 6 -0.048 15.351 8.143 1.00 0.00 C ATOM 95 O CYS A 6 1.154 15.164 8.195 1.00 0.00 O ATOM 96 CB CYS A 6 -1.112 14.469 10.268 1.00 0.00 C ATOM 97 SG CYS A 6 -2.327 13.340 11.017 1.00 0.00 S ATOM 0 H CYS A 6 0.581 12.906 8.702 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.974 14.509 8.339 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.138 14.285 10.721 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.389 15.494 10.514 1.00 0.00 H new ATOM 102 N TYR A 7 -0.596 16.404 7.586 1.00 0.00 N ATOM 103 CA TYR A 7 0.309 17.393 6.970 1.00 0.00 C ATOM 104 C TYR A 7 0.466 18.455 8.038 1.00 0.00 C ATOM 105 O TYR A 7 -0.088 19.533 7.970 1.00 0.00 O ATOM 106 CB TYR A 7 -0.350 17.918 5.672 1.00 0.00 C ATOM 107 CG TYR A 7 0.708 18.733 4.929 1.00 0.00 C ATOM 108 CD1 TYR A 7 0.887 20.069 5.217 1.00 0.00 C ATOM 109 CD2 TYR A 7 1.507 18.133 3.974 1.00 0.00 C ATOM 110 CE1 TYR A 7 1.851 20.794 4.562 1.00 0.00 C ATOM 111 CE2 TYR A 7 2.473 18.863 3.319 1.00 0.00 C ATOM 112 CZ TYR A 7 2.647 20.199 3.615 1.00 0.00 C ATOM 113 OH TYR A 7 3.612 20.948 2.981 1.00 0.00 O ATOM 0 H TYR A 7 -1.594 16.608 7.536 1.00 0.00 H new ATOM 0 HA TYR A 7 1.284 17.007 6.674 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.701 17.090 5.056 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.219 18.534 5.903 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.267 20.547 5.961 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.373 17.087 3.741 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.984 21.840 4.793 1.00 0.00 H new ATOM 0 HE2 TYR A 7 3.095 18.390 2.573 1.00 0.00 H new ATOM 0 HH TYR A 7 4.093 20.385 2.339 1.00 0.00 H new ATOM 123 N LYS A 8 1.235 18.057 9.016 1.00 0.00 N ATOM 124 CA LYS A 8 1.580 18.882 10.224 1.00 0.00 C ATOM 125 C LYS A 8 0.486 19.796 10.808 1.00 0.00 C ATOM 126 O LYS A 8 0.764 20.660 11.615 1.00 0.00 O ATOM 127 CB LYS A 8 2.813 19.719 9.845 1.00 0.00 C ATOM 128 CG LYS A 8 4.028 18.783 9.558 1.00 0.00 C ATOM 129 CD LYS A 8 5.125 18.935 10.651 1.00 0.00 C ATOM 130 CE LYS A 8 4.581 18.513 12.037 1.00 0.00 C ATOM 131 NZ LYS A 8 5.638 18.709 13.085 1.00 0.00 N ATOM 0 H LYS A 8 1.667 17.133 9.029 1.00 0.00 H new ATOM 0 HA LYS A 8 1.746 18.172 11.034 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.595 20.325 8.965 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.057 20.408 10.654 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.691 17.747 9.518 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.449 19.019 8.581 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.989 18.323 10.393 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.466 19.969 10.689 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.698 19.102 12.285 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.271 17.468 12.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.264 18.423 14.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.469 18.129 12.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.914 19.711 13.117 1.00 0.00 H new ATOM 145 N GLN A 9 -0.715 19.564 10.380 1.00 0.00 N ATOM 146 CA GLN A 9 -1.897 20.331 10.828 1.00 0.00 C ATOM 147 C GLN A 9 -3.109 19.446 10.588 1.00 0.00 C ATOM 148 O GLN A 9 -3.898 19.184 11.470 1.00 0.00 O ATOM 149 CB GLN A 9 -2.037 21.649 10.009 1.00 0.00 C ATOM 150 CG GLN A 9 -1.921 22.858 10.969 1.00 0.00 C ATOM 151 CD GLN A 9 -2.192 24.161 10.208 1.00 0.00 C ATOM 152 OE1 GLN A 9 -1.570 24.457 9.212 1.00 0.00 O ATOM 153 NE2 GLN A 9 -3.109 24.980 10.631 1.00 0.00 N ATOM 0 H GLN A 9 -0.934 18.834 9.702 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.803 20.603 11.879 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -1.262 21.700 9.244 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.996 21.670 9.492 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.632 22.751 11.788 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -0.926 22.887 11.412 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.647 24.755 11.467 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.290 25.848 10.126 1.00 0.00 H new ATOM 162 N ARG A 10 -3.213 18.999 9.372 1.00 0.00 N ATOM 163 CA ARG A 10 -4.332 18.138 8.967 1.00 0.00 C ATOM 164 C ARG A 10 -3.905 16.695 8.819 1.00 0.00 C ATOM 165 O ARG A 10 -2.734 16.426 8.930 1.00 0.00 O ATOM 166 CB ARG A 10 -4.774 18.709 7.696 1.00 0.00 C ATOM 167 CG ARG A 10 -3.820 18.412 6.563 1.00 0.00 C ATOM 168 CD ARG A 10 -4.502 17.468 5.604 1.00 0.00 C ATOM 169 NE ARG A 10 -3.477 17.167 4.566 1.00 0.00 N ATOM 170 CZ ARG A 10 -3.735 17.259 3.291 1.00 0.00 C ATOM 171 NH1 ARG A 10 -4.979 17.209 2.913 1.00 0.00 N ATOM 172 NH2 ARG A 10 -2.753 17.393 2.448 1.00 0.00 N ATOM 0 H ARG A 10 -2.546 19.205 8.628 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.129 18.114 9.710 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.760 18.316 7.448 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.879 19.789 7.804 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.538 19.333 6.053 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.902 17.966 6.946 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.830 16.560 6.110 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.388 17.925 5.163 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.544 16.880 4.862 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.719 17.101 3.607 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.214 17.278 1.923 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.791 17.425 2.786 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.945 17.466 1.449 1.00 0.00 H new ATOM 186 N CYS A 11 -4.857 15.849 8.549 1.00 0.00 N ATOM 187 CA CYS A 11 -4.642 14.397 8.364 1.00 0.00 C ATOM 188 C CYS A 11 -5.361 13.877 7.124 1.00 0.00 C ATOM 189 O CYS A 11 -6.488 14.239 6.848 1.00 0.00 O ATOM 190 CB CYS A 11 -5.101 13.742 9.629 1.00 0.00 C ATOM 191 SG CYS A 11 -4.146 14.231 11.095 1.00 0.00 S ATOM 0 H CYS A 11 -5.832 16.130 8.444 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.592 14.166 8.185 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.151 13.985 9.793 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.039 12.660 9.510 1.00 0.00 H new ATOM 196 N VAL A 12 -4.647 13.043 6.422 1.00 0.00 N ATOM 197 CA VAL A 12 -5.091 12.398 5.175 1.00 0.00 C ATOM 198 C VAL A 12 -4.634 10.957 5.097 1.00 0.00 C ATOM 199 O VAL A 12 -3.805 10.511 5.863 1.00 0.00 O ATOM 200 CB VAL A 12 -4.503 13.133 3.974 1.00 0.00 C ATOM 201 CG1 VAL A 12 -5.380 14.306 3.623 1.00 0.00 C ATOM 202 CG2 VAL A 12 -3.069 13.536 4.247 1.00 0.00 C ATOM 0 H VAL A 12 -3.703 12.770 6.695 1.00 0.00 H new ATOM 0 HA VAL A 12 -6.180 12.434 5.166 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.479 12.470 3.109 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.960 14.831 2.765 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.381 13.951 3.377 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.435 14.986 4.473 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.667 14.059 3.379 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.035 14.194 5.115 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.472 12.645 4.443 1.00 0.00 H new ATOM 212 N THR A 13 -5.188 10.302 4.125 1.00 0.00 N ATOM 213 CA THR A 13 -4.872 8.884 3.874 1.00 0.00 C ATOM 214 C THR A 13 -4.085 8.908 2.559 1.00 0.00 C ATOM 215 O THR A 13 -4.406 9.680 1.674 1.00 0.00 O ATOM 216 CB THR A 13 -6.177 8.143 3.713 1.00 0.00 C ATOM 217 OG1 THR A 13 -6.888 8.345 4.930 1.00 0.00 O ATOM 218 CG2 THR A 13 -5.968 6.651 3.639 1.00 0.00 C ATOM 0 H THR A 13 -5.865 10.705 3.478 1.00 0.00 H new ATOM 0 HA THR A 13 -4.306 8.397 4.669 1.00 0.00 H new ATOM 0 HB THR A 13 -6.676 8.496 2.810 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.752 7.885 4.884 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.931 6.154 3.523 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.333 6.414 2.785 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.489 6.305 4.555 1.00 0.00 H new ATOM 226 N TYR A 14 -3.082 8.082 2.472 1.00 0.00 N ATOM 227 CA TYR A 14 -2.238 7.986 1.264 1.00 0.00 C ATOM 228 C TYR A 14 -2.268 6.493 0.973 1.00 0.00 C ATOM 229 O TYR A 14 -1.924 5.692 1.825 1.00 0.00 O ATOM 230 CB TYR A 14 -0.830 8.486 1.615 1.00 0.00 C ATOM 231 CG TYR A 14 -0.485 9.897 1.042 1.00 0.00 C ATOM 232 CD1 TYR A 14 -1.330 10.988 1.199 1.00 0.00 C ATOM 233 CD2 TYR A 14 0.711 10.105 0.373 1.00 0.00 C ATOM 234 CE1 TYR A 14 -0.987 12.239 0.709 1.00 0.00 C ATOM 235 CE2 TYR A 14 1.048 11.357 -0.116 1.00 0.00 C ATOM 236 CZ TYR A 14 0.205 12.437 0.047 1.00 0.00 C ATOM 237 OH TYR A 14 0.527 13.695 -0.433 1.00 0.00 O ATOM 0 H TYR A 14 -2.808 7.448 3.222 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.564 8.577 0.408 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.727 8.513 2.700 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.099 7.768 1.243 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.272 10.860 1.712 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.391 9.278 0.231 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.663 13.069 0.848 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.987 11.490 -0.634 1.00 0.00 H new ATOM 0 HH TYR A 14 1.402 13.663 -0.873 1.00 0.00 H new ATOM 247 N CYS A 15 -2.694 6.186 -0.216 1.00 0.00 N ATOM 248 CA CYS A 15 -2.785 4.786 -0.673 1.00 0.00 C ATOM 249 C CYS A 15 -1.846 4.745 -1.849 1.00 0.00 C ATOM 250 O CYS A 15 -2.018 5.474 -2.807 1.00 0.00 O ATOM 251 CB CYS A 15 -4.190 4.433 -1.148 1.00 0.00 C ATOM 252 SG CYS A 15 -5.522 4.357 0.078 1.00 0.00 S ATOM 0 H CYS A 15 -2.991 6.874 -0.908 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.544 4.083 0.125 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.477 5.163 -1.905 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.139 3.463 -1.643 1.00 0.00 H new ATOM 257 N ARG A 16 -0.875 3.901 -1.731 1.00 0.00 N ATOM 258 CA ARG A 16 0.108 3.777 -2.840 1.00 0.00 C ATOM 259 C ARG A 16 -0.557 2.943 -3.956 1.00 0.00 C ATOM 260 O ARG A 16 -1.542 2.258 -3.759 1.00 0.00 O ATOM 261 CB ARG A 16 1.365 3.065 -2.299 1.00 0.00 C ATOM 262 CG ARG A 16 2.567 3.150 -3.275 1.00 0.00 C ATOM 263 CD ARG A 16 3.773 2.428 -2.631 1.00 0.00 C ATOM 264 NE ARG A 16 4.928 2.497 -3.587 1.00 0.00 N ATOM 265 CZ ARG A 16 6.067 3.015 -3.226 1.00 0.00 C ATOM 266 NH1 ARG A 16 6.889 2.255 -2.567 1.00 0.00 N ATOM 267 NH2 ARG A 16 6.310 4.253 -3.545 1.00 0.00 N ATOM 0 H ARG A 16 -0.714 3.295 -0.927 1.00 0.00 H new ATOM 0 HA ARG A 16 0.401 4.749 -3.236 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.646 3.508 -1.344 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.131 2.018 -2.108 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.314 2.688 -4.229 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.815 4.191 -3.481 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.036 2.898 -1.683 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.522 1.390 -2.413 1.00 0.00 H new ATOM 0 HE ARG A 16 4.819 2.133 -4.534 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.632 1.292 -2.351 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.792 2.621 -2.265 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.617 4.791 -4.065 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.194 4.685 -3.275 1.00 0.00 H new