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= -0.569 K(o=-0.57,f=-3.7!) 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 -2.420 1.288 2.028 1.00 0.00 N ATOM 16 CA CYS A 2 -2.925 2.564 2.577 1.00 0.00 C ATOM 17 C CYS A 2 -2.452 2.749 4.016 1.00 0.00 C ATOM 18 O CYS A 2 -2.478 1.844 4.830 1.00 0.00 O ATOM 19 CB CYS A 2 -4.440 2.549 2.521 1.00 0.00 C ATOM 20 SG CYS A 2 -5.263 2.471 0.909 1.00 0.00 S ATOM 0 HA CYS A 2 -2.541 3.395 1.986 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.782 1.695 3.106 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.796 3.446 3.028 1.00 0.00 H new ATOM 25 N ARG A 3 -2.024 3.957 4.260 1.00 0.00 N ATOM 26 CA ARG A 3 -1.508 4.401 5.585 1.00 0.00 C ATOM 27 C ARG A 3 -2.124 5.798 5.828 1.00 0.00 C ATOM 28 O ARG A 3 -2.569 6.434 4.889 1.00 0.00 O ATOM 29 CB ARG A 3 0.023 4.499 5.490 1.00 0.00 C ATOM 30 CG ARG A 3 0.740 4.089 6.798 1.00 0.00 C ATOM 31 CD ARG A 3 1.853 5.109 7.140 1.00 0.00 C ATOM 32 NE ARG A 3 1.244 6.090 8.101 1.00 0.00 N ATOM 33 CZ ARG A 3 1.574 6.136 9.366 1.00 0.00 C ATOM 34 NH1 ARG A 3 2.233 5.139 9.900 1.00 0.00 N ATOM 35 NH2 ARG A 3 1.216 7.194 10.036 1.00 0.00 N ATOM 0 H ARG A 3 -2.012 4.693 3.554 1.00 0.00 H new ATOM 0 HA ARG A 3 -1.764 3.718 6.395 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.372 3.863 4.677 1.00 0.00 H new ATOM 0 HB3 ARG A 3 0.300 5.522 5.236 1.00 0.00 H new ATOM 0 HG2 ARG A 3 0.020 4.038 7.615 1.00 0.00 H new ATOM 0 HG3 ARG A 3 1.170 3.093 6.689 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.714 4.611 7.586 1.00 0.00 H new ATOM 0 HD3 ARG A 3 2.208 5.614 6.241 1.00 0.00 H new ATOM 0 HE ARG A 3 0.545 6.747 7.753 1.00 0.00 H new ATOM 0 HH11 ARG A 3 2.487 4.332 9.330 1.00 0.00 H new ATOM 0 HH12 ARG A 3 2.493 5.169 10.886 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.701 7.942 9.571 1.00 0.00 H new ATOM 0 HH22 ARG A 3 1.451 7.275 11.025 1.00 0.00 H new ATOM 49 N ARG A 4 -2.133 6.267 7.052 1.00 0.00 N ATOM 50 CA ARG A 4 -2.715 7.625 7.323 1.00 0.00 C ATOM 51 C ARG A 4 -1.537 8.527 7.726 1.00 0.00 C ATOM 52 O ARG A 4 -0.573 8.052 8.297 1.00 0.00 O ATOM 53 CB ARG A 4 -3.737 7.597 8.508 1.00 0.00 C ATOM 54 CG ARG A 4 -4.470 8.977 8.497 1.00 0.00 C ATOM 55 CD ARG A 4 -5.206 9.388 9.798 1.00 0.00 C ATOM 56 NE ARG A 4 -6.370 8.488 10.076 1.00 0.00 N ATOM 57 CZ ARG A 4 -6.680 8.201 11.306 1.00 0.00 C ATOM 58 NH1 ARG A 4 -7.298 9.120 11.984 1.00 0.00 N ATOM 59 NH2 ARG A 4 -6.362 7.037 11.789 1.00 0.00 N ATOM 0 H ARG A 4 -1.768 5.777 7.869 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.243 7.979 6.438 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.448 6.780 8.387 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.226 7.437 9.457 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.737 9.749 8.263 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.196 8.970 7.684 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.511 9.355 10.637 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.553 10.418 9.712 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.916 8.103 9.306 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.517 10.015 11.547 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.564 8.947 12.953 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.874 6.358 11.205 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.601 6.802 12.752 1.00 0.00 H new ATOM 73 N LEU A 5 -1.642 9.789 7.417 1.00 0.00 N ATOM 74 CA LEU A 5 -0.571 10.784 7.757 1.00 0.00 C ATOM 75 C LEU A 5 -1.248 12.122 8.030 1.00 0.00 C ATOM 76 O LEU A 5 -2.390 12.285 7.647 1.00 0.00 O ATOM 77 CB LEU A 5 0.443 10.967 6.585 1.00 0.00 C ATOM 78 CG LEU A 5 -0.141 11.608 5.325 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.991 11.933 4.378 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.100 10.681 4.618 1.00 0.00 C ATOM 0 H LEU A 5 -2.445 10.188 6.930 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.019 10.423 8.625 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.274 11.579 6.935 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.853 9.992 6.323 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.684 12.505 5.622 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.589 12.391 3.474 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.681 12.626 4.860 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.520 11.017 4.116 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.493 11.173 3.728 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.578 9.770 4.327 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.923 10.430 5.287 1.00 0.00 H new ATOM 92 N CYS A 6 -0.572 13.044 8.663 1.00 0.00 N ATOM 93 CA CYS A 6 -1.244 14.337 8.915 1.00 0.00 C ATOM 94 C CYS A 6 -0.378 15.463 8.421 1.00 0.00 C ATOM 95 O CYS A 6 0.823 15.479 8.623 1.00 0.00 O ATOM 96 CB CYS A 6 -1.537 14.411 10.416 1.00 0.00 C ATOM 97 SG CYS A 6 -2.802 13.256 11.031 1.00 0.00 S ATOM 0 H CYS A 6 0.385 12.958 9.004 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.186 14.424 8.374 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.609 14.227 10.958 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.851 15.427 10.657 1.00 0.00 H new ATOM 102 N TYR A 7 -1.029 16.402 7.787 1.00 0.00 N ATOM 103 CA TYR A 7 -0.290 17.548 7.247 1.00 0.00 C ATOM 104 C TYR A 7 -0.262 18.578 8.365 1.00 0.00 C ATOM 105 O TYR A 7 -0.983 19.558 8.343 1.00 0.00 O ATOM 106 CB TYR A 7 -1.033 18.065 6.024 1.00 0.00 C ATOM 107 CG TYR A 7 -0.115 19.020 5.271 1.00 0.00 C ATOM 108 CD1 TYR A 7 0.937 18.508 4.539 1.00 0.00 C ATOM 109 CD2 TYR A 7 -0.316 20.385 5.312 1.00 0.00 C ATOM 110 CE1 TYR A 7 1.782 19.347 3.854 1.00 0.00 C ATOM 111 CE2 TYR A 7 0.533 21.223 4.623 1.00 0.00 C ATOM 112 CZ TYR A 7 1.581 20.709 3.893 1.00 0.00 C ATOM 113 OH TYR A 7 2.410 21.570 3.213 1.00 0.00 O ATOM 0 H TYR A 7 -2.036 16.413 7.627 1.00 0.00 H new ATOM 0 HA TYR A 7 0.725 17.302 6.935 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.327 17.236 5.381 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.948 18.576 6.324 1.00 0.00 H new ATOM 0 HD1 TYR A 7 1.097 17.440 4.504 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.136 20.795 5.883 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.604 18.939 3.285 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.375 22.291 4.656 1.00 0.00 H new ATOM 0 HH TYR A 7 2.112 22.493 3.357 1.00 0.00 H new ATOM 123 N LYS A 8 0.579 18.270 9.316 1.00 0.00 N ATOM 124 CA LYS A 8 0.825 19.098 10.550 1.00 0.00 C ATOM 125 C LYS A 8 -0.388 19.850 11.155 1.00 0.00 C ATOM 126 O LYS A 8 -0.207 20.718 11.985 1.00 0.00 O ATOM 127 CB LYS A 8 1.922 20.118 10.202 1.00 0.00 C ATOM 128 CG LYS A 8 3.227 19.414 9.697 1.00 0.00 C ATOM 129 CD LYS A 8 4.424 19.719 10.638 1.00 0.00 C ATOM 130 CE LYS A 8 4.198 19.077 12.026 1.00 0.00 C ATOM 131 NZ LYS A 8 5.323 19.445 12.948 1.00 0.00 N ATOM 0 H LYS A 8 1.145 17.422 9.289 1.00 0.00 H new ATOM 0 HA LYS A 8 1.101 18.387 11.328 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.555 20.799 9.434 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.150 20.721 11.081 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.066 18.337 9.644 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.459 19.751 8.687 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.346 19.337 10.199 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.545 20.797 10.745 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.249 19.415 12.443 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.135 17.993 11.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.165 19.010 13.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.222 19.101 12.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.363 20.479 13.051 1.00 0.00 H new ATOM 145 N GLN A 9 -1.568 19.497 10.731 1.00 0.00 N ATOM 146 CA GLN A 9 -2.839 20.116 11.208 1.00 0.00 C ATOM 147 C GLN A 9 -3.944 19.211 10.680 1.00 0.00 C ATOM 148 O GLN A 9 -4.861 18.801 11.362 1.00 0.00 O ATOM 149 CB GLN A 9 -2.984 21.550 10.614 1.00 0.00 C ATOM 150 CG GLN A 9 -2.736 22.631 11.688 1.00 0.00 C ATOM 151 CD GLN A 9 -3.942 22.702 12.629 1.00 0.00 C ATOM 152 OE1 GLN A 9 -4.321 21.743 13.266 1.00 0.00 O ATOM 153 NE2 GLN A 9 -4.596 23.818 12.764 1.00 0.00 N ATOM 0 H GLN A 9 -1.710 18.765 10.035 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.873 20.209 12.294 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.277 21.680 9.795 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.983 21.673 10.195 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -1.834 22.397 12.253 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.573 23.599 11.214 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.305 24.646 12.243 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.400 23.866 13.390 1.00 0.00 H new ATOM 162 N ARG A 10 -3.766 18.937 9.422 1.00 0.00 N ATOM 163 CA ARG A 10 -4.697 18.078 8.657 1.00 0.00 C ATOM 164 C ARG A 10 -4.223 16.650 8.746 1.00 0.00 C ATOM 165 O ARG A 10 -3.101 16.417 9.122 1.00 0.00 O ATOM 166 CB ARG A 10 -4.669 18.592 7.208 1.00 0.00 C ATOM 167 CG ARG A 10 -4.550 17.484 6.105 1.00 0.00 C ATOM 168 CD ARG A 10 -4.168 18.113 4.744 1.00 0.00 C ATOM 169 NE ARG A 10 -4.905 19.401 4.610 1.00 0.00 N ATOM 170 CZ ARG A 10 -5.561 19.653 3.526 1.00 0.00 C ATOM 171 NH1 ARG A 10 -6.603 18.918 3.297 1.00 0.00 N ATOM 172 NH2 ARG A 10 -5.134 20.604 2.752 1.00 0.00 N ATOM 0 H ARG A 10 -2.981 19.289 8.874 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.715 18.113 9.045 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.578 19.166 7.026 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.830 19.280 7.100 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.798 16.751 6.397 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.496 16.951 6.013 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.092 18.282 4.691 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.426 17.439 3.927 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.892 20.081 5.371 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.866 18.186 3.957 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.160 19.071 2.457 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.299 21.132 3.006 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.634 20.823 1.890 1.00 0.00 H new ATOM 186 N CYS A 11 -5.104 15.779 8.372 1.00 0.00 N ATOM 187 CA CYS A 11 -4.879 14.326 8.351 1.00 0.00 C ATOM 188 C CYS A 11 -5.491 13.836 7.053 1.00 0.00 C ATOM 189 O CYS A 11 -6.591 14.213 6.694 1.00 0.00 O ATOM 190 CB CYS A 11 -5.503 13.739 9.567 1.00 0.00 C ATOM 191 SG CYS A 11 -4.613 14.168 11.090 1.00 0.00 S ATOM 0 H CYS A 11 -6.038 16.044 8.058 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.829 14.035 8.377 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.534 14.085 9.644 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.538 12.654 9.465 1.00 0.00 H new ATOM 196 N VAL A 12 -4.719 13.024 6.396 1.00 0.00 N ATOM 197 CA VAL A 12 -5.071 12.417 5.105 1.00 0.00 C ATOM 198 C VAL A 12 -4.657 10.960 5.089 1.00 0.00 C ATOM 199 O VAL A 12 -4.094 10.443 6.035 1.00 0.00 O ATOM 200 CB VAL A 12 -4.332 13.172 3.989 1.00 0.00 C ATOM 201 CG1 VAL A 12 -5.144 14.379 3.586 1.00 0.00 C ATOM 202 CG2 VAL A 12 -2.960 13.593 4.468 1.00 0.00 C ATOM 0 H VAL A 12 -3.798 12.745 6.734 1.00 0.00 H new ATOM 0 HA VAL A 12 -6.148 12.479 4.951 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.207 12.519 3.125 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.625 14.919 2.794 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.121 14.056 3.225 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.274 15.034 4.447 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.444 14.127 3.670 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.062 14.246 5.335 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.384 12.710 4.744 1.00 0.00 H new ATOM 212 N THR A 13 -4.951 10.348 3.981 1.00 0.00 N ATOM 213 CA THR A 13 -4.621 8.927 3.770 1.00 0.00 C ATOM 214 C THR A 13 -3.735 8.903 2.531 1.00 0.00 C ATOM 215 O THR A 13 -3.887 9.714 1.638 1.00 0.00 O ATOM 216 CB THR A 13 -5.931 8.196 3.557 1.00 0.00 C ATOM 217 OG1 THR A 13 -6.610 8.280 4.807 1.00 0.00 O ATOM 218 CG2 THR A 13 -5.725 6.720 3.324 1.00 0.00 C ATOM 0 H THR A 13 -5.421 10.793 3.192 1.00 0.00 H new ATOM 0 HA THR A 13 -4.102 8.450 4.601 1.00 0.00 H new ATOM 0 HB THR A 13 -6.451 8.629 2.702 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.475 7.825 4.741 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.691 6.237 3.176 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.107 6.574 2.438 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.228 6.281 4.189 1.00 0.00 H new ATOM 226 N TYR A 14 -2.828 7.970 2.532 1.00 0.00 N ATOM 227 CA TYR A 14 -1.878 7.776 1.425 1.00 0.00 C ATOM 228 C TYR A 14 -2.022 6.312 1.096 1.00 0.00 C ATOM 229 O TYR A 14 -1.799 5.490 1.963 1.00 0.00 O ATOM 230 CB TYR A 14 -0.479 8.080 1.923 1.00 0.00 C ATOM 231 CG TYR A 14 0.070 9.417 1.401 1.00 0.00 C ATOM 232 CD1 TYR A 14 -0.657 10.588 1.496 1.00 0.00 C ATOM 233 CD2 TYR A 14 1.329 9.468 0.849 1.00 0.00 C ATOM 234 CE1 TYR A 14 -0.137 11.788 1.055 1.00 0.00 C ATOM 235 CE2 TYR A 14 1.851 10.667 0.405 1.00 0.00 C ATOM 236 CZ TYR A 14 1.122 11.842 0.505 1.00 0.00 C ATOM 237 OH TYR A 14 1.625 13.050 0.066 1.00 0.00 O ATOM 0 H TYR A 14 -2.709 7.306 3.297 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.060 8.416 0.561 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.484 8.097 3.013 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.191 7.276 1.619 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.649 10.564 1.923 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.913 8.564 0.762 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.723 12.691 1.143 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.841 10.690 -0.026 1.00 0.00 H new ATOM 0 HH TYR A 14 2.526 12.917 -0.295 1.00 0.00 H new ATOM 247 N CYS A 15 -2.394 6.033 -0.114 1.00 0.00 N ATOM 248 CA CYS A 15 -2.557 4.633 -0.546 1.00 0.00 C ATOM 249 C CYS A 15 -1.559 4.535 -1.670 1.00 0.00 C ATOM 250 O CYS A 15 -1.660 5.245 -2.650 1.00 0.00 O ATOM 251 CB CYS A 15 -3.994 4.393 -1.033 1.00 0.00 C ATOM 252 SG CYS A 15 -5.291 4.377 0.231 1.00 0.00 S ATOM 0 H CYS A 15 -2.595 6.730 -0.831 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.392 3.893 0.237 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.239 5.165 -1.762 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.020 3.439 -1.559 1.00 0.00 H new ATOM 257 N ARG A 16 -0.610 3.666 -1.480 1.00 0.00 N ATOM 258 CA ARG A 16 0.450 3.446 -2.499 1.00 0.00 C ATOM 259 C ARG A 16 0.141 2.159 -3.269 1.00 0.00 C ATOM 260 O ARG A 16 0.994 1.519 -3.848 1.00 0.00 O ATOM 261 CB ARG A 16 1.790 3.317 -1.786 1.00 0.00 C ATOM 262 CG ARG A 16 2.596 4.631 -1.874 1.00 0.00 C ATOM 263 CD ARG A 16 4.029 4.343 -1.391 1.00 0.00 C ATOM 264 NE ARG A 16 4.852 5.579 -1.593 1.00 0.00 N ATOM 265 CZ ARG A 16 5.512 6.092 -0.602 1.00 0.00 C ATOM 266 NH1 ARG A 16 6.711 5.650 -0.386 1.00 0.00 N ATOM 267 NH2 ARG A 16 4.919 7.006 0.100 1.00 0.00 N ATOM 0 H ARG A 16 -0.522 3.087 -0.645 1.00 0.00 H new ATOM 0 HA ARG A 16 0.488 4.281 -3.198 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.625 3.057 -0.740 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.365 2.504 -2.230 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.607 5.004 -2.898 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.134 5.403 -1.259 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.025 4.058 -0.339 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.456 3.508 -1.946 1.00 0.00 H new ATOM 0 HE ARG A 16 4.893 6.018 -2.513 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.103 4.924 -0.986 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.263 6.028 0.384 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.970 7.295 -0.136 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.402 7.436 0.889 1.00 0.00 H new