USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 136 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0248 (180deg=-0.0248) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.057 -0.955 1.211 1.00 0.00 N ATOM 2 CA GLY A 1 -11.655 -2.246 1.058 1.00 0.00 C ATOM 3 C GLY A 1 -10.764 -3.230 0.336 1.00 0.00 C ATOM 4 O GLY A 1 -10.858 -4.439 0.552 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.715 -0.325 1.713 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.903 -2.644 2.042 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.592 -2.143 0.510 1.00 0.00 H new ATOM 8 N VAL A 2 -9.893 -2.728 -0.507 1.00 0.00 N ATOM 9 CA VAL A 2 -9.028 -3.582 -1.296 1.00 0.00 C ATOM 10 C VAL A 2 -7.668 -3.663 -0.635 1.00 0.00 C ATOM 11 O VAL A 2 -7.025 -2.650 -0.432 1.00 0.00 O ATOM 12 CB VAL A 2 -8.872 -3.036 -2.746 1.00 0.00 C ATOM 13 CG1 VAL A 2 -7.969 -3.932 -3.576 1.00 0.00 C ATOM 14 CG2 VAL A 2 -10.234 -2.889 -3.415 1.00 0.00 C ATOM 0 H VAL A 2 -9.762 -1.729 -0.667 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.477 -4.574 -1.352 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.407 -2.052 -2.683 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.879 -3.525 -4.583 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.982 -3.981 -3.115 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.397 -4.933 -3.626 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.103 -2.506 -4.427 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.726 -3.861 -3.455 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.848 -2.195 -2.841 1.00 0.00 H new ATOM 37 N ARG A 4 -4.303 -3.782 -0.896 1.00 0.00 N ATOM 38 CA ARG A 4 -3.322 -3.542 -1.911 1.00 0.00 C ATOM 39 C ARG A 4 -2.039 -3.136 -1.233 1.00 0.00 C ATOM 40 O ARG A 4 -2.063 -2.366 -0.263 1.00 0.00 O ATOM 41 CB ARG A 4 -3.828 -2.437 -2.857 1.00 0.00 C ATOM 42 CG ARG A 4 -2.970 -2.199 -4.097 1.00 0.00 C ATOM 43 CD ARG A 4 -2.799 -3.485 -4.896 1.00 0.00 C ATOM 44 NE ARG A 4 -4.084 -4.123 -5.218 1.00 0.00 N ATOM 45 CZ ARG A 4 -4.373 -5.424 -5.033 1.00 0.00 C ATOM 46 NH1 ARG A 4 -3.472 -6.245 -4.491 1.00 0.00 N ATOM 47 NH2 ARG A 4 -5.566 -5.893 -5.384 1.00 0.00 N ATOM 0 HA ARG A 4 -3.145 -4.438 -2.506 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.839 -2.690 -3.177 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.895 -1.504 -2.297 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.433 -1.436 -4.723 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.993 -1.818 -3.800 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.264 -3.266 -5.820 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.183 -4.182 -4.328 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.815 -3.532 -5.613 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.558 -5.887 -4.214 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.697 -7.230 -4.353 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.260 -5.267 -5.793 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.788 -6.879 -5.245 1.00 0.00 H new ATOM 61 N CYS A 5 -0.938 -3.654 -1.680 1.00 0.00 N ATOM 62 CA CYS A 5 0.297 -3.326 -1.051 1.00 0.00 C ATOM 63 C CYS A 5 1.033 -2.276 -1.844 1.00 0.00 C ATOM 64 O CYS A 5 1.134 -2.340 -3.064 1.00 0.00 O ATOM 65 CB CYS A 5 1.151 -4.563 -0.801 1.00 0.00 C ATOM 66 SG CYS A 5 0.220 -5.980 -0.062 1.00 0.00 S ATOM 0 H CYS A 5 -0.871 -4.298 -2.468 1.00 0.00 H new ATOM 0 HA CYS A 5 0.076 -2.904 -0.071 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.593 -4.884 -1.744 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.974 -4.296 -0.138 1.00 0.00 H new ATOM 71 N VAL A 6 1.506 -1.309 -1.134 1.00 0.00 N ATOM 72 CA VAL A 6 2.202 -0.165 -1.687 1.00 0.00 C ATOM 73 C VAL A 6 3.678 -0.323 -1.368 1.00 0.00 C ATOM 74 O VAL A 6 4.033 -0.578 -0.214 1.00 0.00 O ATOM 75 CB VAL A 6 1.663 1.156 -1.050 1.00 0.00 C ATOM 76 CG1 VAL A 6 2.345 2.383 -1.637 1.00 0.00 C ATOM 77 CG2 VAL A 6 0.150 1.263 -1.213 1.00 0.00 C ATOM 0 H VAL A 6 1.423 -1.279 -0.118 1.00 0.00 H new ATOM 0 HA VAL A 6 2.044 -0.113 -2.764 1.00 0.00 H new ATOM 0 HB VAL A 6 1.898 1.119 0.014 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.943 3.282 -1.169 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.418 2.326 -1.452 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.163 2.421 -2.711 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.200 2.191 -0.761 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.103 1.258 -2.273 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.330 0.417 -0.721 1.00 0.00 H new ATOM 87 N CYS A 7 4.524 -0.198 -2.352 1.00 0.00 N ATOM 88 CA CYS A 7 5.942 -0.409 -2.137 1.00 0.00 C ATOM 89 C CYS A 7 6.723 0.856 -2.320 1.00 0.00 C ATOM 90 O CYS A 7 6.428 1.658 -3.225 1.00 0.00 O ATOM 91 CB CYS A 7 6.475 -1.487 -3.059 1.00 0.00 C ATOM 92 SG CYS A 7 5.646 -3.102 -2.879 1.00 0.00 S ATOM 0 H CYS A 7 4.266 0.047 -3.308 1.00 0.00 H new ATOM 0 HA CYS A 7 6.065 -0.736 -1.105 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.371 -1.151 -4.091 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.541 -1.615 -2.871 1.00 0.00 H new ATOM 97 N ARG A 8 7.702 1.048 -1.469 1.00 0.00 N ATOM 98 CA ARG A 8 8.586 2.198 -1.542 1.00 0.00 C ATOM 99 C ARG A 8 9.800 1.967 -0.659 1.00 0.00 C ATOM 100 O ARG A 8 9.685 1.360 0.410 1.00 0.00 O ATOM 101 CB ARG A 8 7.860 3.489 -1.114 1.00 0.00 C ATOM 102 CG ARG A 8 8.667 4.757 -1.369 1.00 0.00 C ATOM 103 CD ARG A 8 7.901 6.003 -0.968 1.00 0.00 C ATOM 104 NE ARG A 8 7.748 6.126 0.487 1.00 0.00 N ATOM 105 CZ ARG A 8 6.720 6.722 1.107 1.00 0.00 C ATOM 106 NH1 ARG A 8 5.627 7.056 0.422 1.00 0.00 N ATOM 107 NH2 ARG A 8 6.769 6.940 2.415 1.00 0.00 N ATOM 0 H ARG A 8 7.913 0.411 -0.701 1.00 0.00 H new ATOM 0 HA ARG A 8 8.905 2.319 -2.577 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.913 3.558 -1.649 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.622 3.427 -0.052 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.603 4.711 -0.812 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.928 4.815 -2.426 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.418 6.883 -1.351 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.915 5.985 -1.433 1.00 0.00 H new ATOM 0 HE ARG A 8 8.482 5.726 1.072 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.571 6.858 -0.577 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.846 7.509 0.897 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.589 6.654 2.949 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.986 7.394 2.886 1.00 0.00 H new ATOM 121 N ARG A 9 10.966 2.402 -1.142 1.00 0.00 N ATOM 122 CA ARG A 9 12.238 2.353 -0.405 1.00 0.00 C ATOM 123 C ARG A 9 12.613 0.910 0.003 1.00 0.00 C ATOM 124 O ARG A 9 13.227 0.668 1.056 1.00 0.00 O ATOM 125 CB ARG A 9 12.191 3.297 0.813 1.00 0.00 C ATOM 126 CG ARG A 9 13.545 3.599 1.468 1.00 0.00 C ATOM 127 CD ARG A 9 14.462 4.371 0.533 1.00 0.00 C ATOM 128 NE ARG A 9 13.888 5.668 0.172 1.00 0.00 N ATOM 129 CZ ARG A 9 14.397 6.524 -0.717 1.00 0.00 C ATOM 130 NH1 ARG A 9 15.544 6.256 -1.327 1.00 0.00 N ATOM 131 NH2 ARG A 9 13.768 7.660 -0.966 1.00 0.00 N ATOM 0 H ARG A 9 11.058 2.807 -2.074 1.00 0.00 H new ATOM 0 HA ARG A 9 13.026 2.701 -1.073 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.739 4.239 0.503 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.533 2.860 1.564 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.388 4.174 2.380 1.00 0.00 H new ATOM 0 HG3 ARG A 9 14.025 2.665 1.759 1.00 0.00 H new ATOM 0 HD2 ARG A 9 15.430 4.520 1.012 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.640 3.786 -0.370 1.00 0.00 H new ATOM 0 HE ARG A 9 13.024 5.942 0.640 1.00 0.00 H new ATOM 0 HH11 ARG A 9 16.043 5.391 -1.118 1.00 0.00 H new ATOM 0 HH12 ARG A 9 15.927 6.915 -2.005 1.00 0.00 H new ATOM 0 HH21 ARG A 9 12.898 7.879 -0.480 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.152 8.318 -1.644 1.00 0.00 H new ATOM 145 N GLY A 10 12.209 -0.040 -0.813 1.00 0.00 N ATOM 146 CA GLY A 10 12.562 -1.409 -0.592 1.00 0.00 C ATOM 147 C GLY A 10 11.616 -2.146 0.334 1.00 0.00 C ATOM 148 O GLY A 10 11.861 -3.319 0.668 1.00 0.00 O ATOM 0 H GLY A 10 11.632 0.122 -1.639 1.00 0.00 H new ATOM 0 HA2 GLY A 10 12.591 -1.926 -1.551 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.569 -1.452 -0.176 1.00 0.00 H new ATOM 152 N VAL A 11 10.556 -1.497 0.770 1.00 0.00 N ATOM 153 CA VAL A 11 9.599 -2.144 1.639 1.00 0.00 C ATOM 154 C VAL A 11 8.216 -2.010 1.058 1.00 0.00 C ATOM 155 O VAL A 11 7.974 -1.143 0.212 1.00 0.00 O ATOM 156 CB VAL A 11 9.625 -1.604 3.110 1.00 0.00 C ATOM 157 CG1 VAL A 11 10.981 -1.837 3.757 1.00 0.00 C ATOM 158 CG2 VAL A 11 9.251 -0.131 3.181 1.00 0.00 C ATOM 0 H VAL A 11 10.337 -0.528 0.538 1.00 0.00 H new ATOM 0 HA VAL A 11 9.885 -3.194 1.697 1.00 0.00 H new ATOM 0 HB VAL A 11 8.874 -2.165 3.666 1.00 0.00 H new ATOM 0 HG11 VAL A 11 10.969 -1.452 4.777 1.00 0.00 H new ATOM 0 HG12 VAL A 11 11.197 -2.905 3.775 1.00 0.00 H new ATOM 0 HG13 VAL A 11 11.751 -1.321 3.184 1.00 0.00 H new ATOM 0 HG21 VAL A 11 9.282 0.203 4.218 1.00 0.00 H new ATOM 0 HG22 VAL A 11 9.958 0.453 2.591 1.00 0.00 H new ATOM 0 HG23 VAL A 11 8.245 0.009 2.785 1.00 0.00 H new ATOM 168 N CYS A 12 7.322 -2.845 1.487 1.00 0.00 N ATOM 169 CA CYS A 12 5.992 -2.820 0.995 1.00 0.00 C ATOM 170 C CYS A 12 5.031 -2.864 2.161 1.00 0.00 C ATOM 171 O CYS A 12 5.182 -3.682 3.080 1.00 0.00 O ATOM 172 CB CYS A 12 5.720 -3.994 0.045 1.00 0.00 C ATOM 173 SG CYS A 12 6.755 -4.046 -1.465 1.00 0.00 S ATOM 0 H CYS A 12 7.500 -3.562 2.190 1.00 0.00 H new ATOM 0 HA CYS A 12 5.851 -1.899 0.429 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.864 -4.924 0.595 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.673 -3.960 -0.255 1.00 0.00 H new ATOM 178 N ARG A 13 4.092 -1.982 2.157 1.00 0.00 N ATOM 179 CA ARG A 13 3.089 -1.916 3.177 1.00 0.00 C ATOM 180 C ARG A 13 1.758 -2.312 2.601 1.00 0.00 C ATOM 181 O ARG A 13 1.327 -1.763 1.589 1.00 0.00 O ATOM 182 CB ARG A 13 3.045 -0.507 3.777 1.00 0.00 C ATOM 183 CG ARG A 13 1.827 -0.215 4.656 1.00 0.00 C ATOM 184 CD ARG A 13 2.013 1.065 5.452 1.00 0.00 C ATOM 185 NE ARG A 13 2.230 2.236 4.599 1.00 0.00 N ATOM 186 CZ ARG A 13 2.942 3.317 4.948 1.00 0.00 C ATOM 187 NH1 ARG A 13 3.515 3.391 6.147 1.00 0.00 N ATOM 188 NH2 ARG A 13 3.083 4.317 4.091 1.00 0.00 N ATOM 0 H ARG A 13 3.993 -1.270 1.433 1.00 0.00 H new ATOM 0 HA ARG A 13 3.333 -2.612 3.980 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.947 -0.353 4.369 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.070 0.219 2.964 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.937 -0.131 4.032 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.660 -1.049 5.338 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.134 1.232 6.074 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.862 0.949 6.125 1.00 0.00 H new ATOM 0 HE ARG A 13 1.808 2.228 3.670 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.414 2.621 6.809 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.055 4.217 6.404 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.651 4.263 3.169 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.624 5.141 4.353 1.00 0.00 H new ATOM 202 N CYS A 14 1.129 -3.282 3.198 1.00 0.00 N ATOM 203 CA CYS A 14 -0.152 -3.699 2.732 1.00 0.00 C ATOM 204 C CYS A 14 -1.231 -2.897 3.389 1.00 0.00 C ATOM 205 O CYS A 14 -1.362 -2.872 4.619 1.00 0.00 O ATOM 206 CB CYS A 14 -0.349 -5.190 2.851 1.00 0.00 C ATOM 207 SG CYS A 14 0.873 -6.144 1.868 1.00 0.00 S ATOM 0 H CYS A 14 1.484 -3.795 4.005 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.211 -3.497 1.663 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.273 -5.480 3.899 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.356 -5.447 2.521 1.00 0.00 H new ATOM 212 N VAL A 15 -1.951 -2.201 2.573 1.00 0.00 N ATOM 213 CA VAL A 15 -2.937 -1.260 3.008 1.00 0.00 C ATOM 214 C VAL A 15 -4.315 -1.769 2.683 1.00 0.00 C ATOM 215 O VAL A 15 -4.529 -2.351 1.610 1.00 0.00 O ATOM 216 CB VAL A 15 -2.726 0.107 2.274 1.00 0.00 C ATOM 217 CG1 VAL A 15 -3.708 1.173 2.745 1.00 0.00 C ATOM 218 CG2 VAL A 15 -1.298 0.597 2.428 1.00 0.00 C ATOM 0 H VAL A 15 -1.870 -2.271 1.559 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.837 -1.126 4.085 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.921 -0.073 1.217 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.522 2.102 2.207 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.728 0.840 2.551 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.578 1.340 3.814 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.182 1.548 1.908 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.072 0.732 3.486 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.614 -0.136 2.001 1.00 0.00 H new ATOM 241 N ARG A 17 -6.842 -0.582 1.287 1.00 0.00 N ATOM 242 CA ARG A 17 -7.031 0.533 0.411 1.00 0.00 C ATOM 243 C ARG A 17 -8.494 0.595 0.021 1.00 0.00 C ATOM 244 O ARG A 17 -8.902 0.041 -1.007 1.00 0.00 O ATOM 245 CB ARG A 17 -6.135 0.325 -0.823 1.00 0.00 C ATOM 246 CG ARG A 17 -5.771 1.570 -1.609 1.00 0.00 C ATOM 247 CD ARG A 17 -4.831 2.473 -0.816 1.00 0.00 C ATOM 248 NE ARG A 17 -4.319 3.573 -1.642 1.00 0.00 N ATOM 249 CZ ARG A 17 -3.623 4.618 -1.190 1.00 0.00 C ATOM 250 NH1 ARG A 17 -3.481 4.818 0.109 1.00 0.00 N ATOM 251 NH2 ARG A 17 -3.104 5.488 -2.043 1.00 0.00 N ATOM 0 HA ARG A 17 -6.761 1.473 0.892 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.212 -0.156 -0.498 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.637 -0.370 -1.496 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.297 1.284 -2.548 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.677 2.119 -1.864 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.357 2.879 0.048 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.997 1.885 -0.433 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.511 3.536 -2.643 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.905 4.171 0.774 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.947 5.619 0.446 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.236 5.360 -3.046 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.572 6.287 -1.697 1.00 0.00 H new ATOM 265 N ARG A 18 -9.274 1.195 0.901 1.00 0.00 N ATOM 266 CA ARG A 18 -10.707 1.386 0.749 1.00 0.00 C ATOM 267 C ARG A 18 -11.412 0.050 0.450 1.00 0.00 C ATOM 268 O ARG A 18 -12.217 -0.067 -0.480 1.00 0.00 O ATOM 269 CB ARG A 18 -11.002 2.428 -0.323 1.00 0.00 C ATOM 270 CG ARG A 18 -12.414 2.977 -0.265 1.00 0.00 C ATOM 271 CD ARG A 18 -12.669 3.962 -1.371 1.00 0.00 C ATOM 272 NE ARG A 18 -13.959 4.632 -1.202 1.00 0.00 N ATOM 273 CZ ARG A 18 -14.576 5.355 -2.136 1.00 0.00 C ATOM 274 NH1 ARG A 18 -14.096 5.392 -3.372 1.00 0.00 N ATOM 275 NH2 ARG A 18 -15.681 6.028 -1.834 1.00 0.00 N ATOM 0 H ARG A 18 -8.914 1.578 1.775 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.105 1.761 1.692 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -10.296 3.252 -0.220 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -10.834 1.985 -1.304 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.128 2.156 -0.336 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -12.578 3.460 0.698 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -11.871 4.705 -1.390 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.648 3.447 -2.331 1.00 0.00 H new ATOM 0 HE ARG A 18 -14.422 4.538 -0.298 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -13.254 4.867 -3.608 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -14.569 5.946 -4.086 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -16.058 5.991 -0.887 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -16.153 6.581 -2.549 1.00 0.00 H new