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= -0.197 (180deg=-0.197) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.603 0.214 1.037 1.00 0.00 N ATOM 2 CA GLY A 1 -11.221 -1.000 1.459 1.00 0.00 C ATOM 3 C GLY A 1 -10.556 -2.251 0.912 1.00 0.00 C ATOM 4 O GLY A 1 -10.826 -3.347 1.394 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.110 1.023 1.449 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.211 -1.042 2.548 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.266 -0.991 1.150 1.00 0.00 H new ATOM 8 N VAL A 2 -9.677 -2.108 -0.060 1.00 0.00 N ATOM 9 CA VAL A 2 -9.059 -3.270 -0.651 1.00 0.00 C ATOM 10 C VAL A 2 -7.616 -3.408 -0.179 1.00 0.00 C ATOM 11 O VAL A 2 -6.856 -2.428 -0.164 1.00 0.00 O ATOM 12 CB VAL A 2 -9.166 -3.277 -2.225 1.00 0.00 C ATOM 13 CG1 VAL A 2 -8.464 -2.094 -2.875 1.00 0.00 C ATOM 14 CG2 VAL A 2 -8.660 -4.589 -2.809 1.00 0.00 C ATOM 0 H VAL A 2 -9.381 -1.213 -0.450 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.613 -4.144 -0.308 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.227 -3.179 -2.455 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.574 -2.156 -3.958 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.909 -1.165 -2.518 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.405 -2.112 -2.616 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.747 -4.561 -3.895 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.615 -4.731 -2.532 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.255 -5.415 -2.418 1.00 0.00 H new ATOM 37 N ARG A 4 -4.370 -3.827 -0.738 1.00 0.00 N ATOM 38 CA ARG A 4 -3.487 -3.669 -1.831 1.00 0.00 C ATOM 39 C ARG A 4 -2.092 -3.579 -1.277 1.00 0.00 C ATOM 40 O ARG A 4 -1.852 -2.864 -0.302 1.00 0.00 O ATOM 41 CB ARG A 4 -3.848 -2.386 -2.583 1.00 0.00 C ATOM 42 CG ARG A 4 -2.989 -2.098 -3.796 1.00 0.00 C ATOM 43 CD ARG A 4 -3.413 -0.806 -4.473 1.00 0.00 C ATOM 44 NE ARG A 4 -4.811 -0.850 -4.946 1.00 0.00 N ATOM 45 CZ ARG A 4 -5.564 0.235 -5.217 1.00 0.00 C ATOM 46 NH1 ARG A 4 -5.052 1.458 -5.100 1.00 0.00 N ATOM 47 NH2 ARG A 4 -6.810 0.095 -5.634 1.00 0.00 N ATOM 0 HA ARG A 4 -3.559 -4.507 -2.524 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.889 -2.448 -2.899 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.773 -1.545 -1.894 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.943 -2.029 -3.497 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.064 -2.924 -4.503 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.295 0.023 -3.775 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.753 -0.608 -5.317 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.238 -1.767 -5.077 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.084 1.579 -4.804 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.628 2.274 -5.307 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.207 -0.837 -5.752 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.375 0.919 -5.838 1.00 0.00 H new ATOM 61 N CYS A 5 -1.182 -4.302 -1.827 1.00 0.00 N ATOM 62 CA CYS A 5 0.144 -4.214 -1.327 1.00 0.00 C ATOM 63 C CYS A 5 0.921 -3.245 -2.167 1.00 0.00 C ATOM 64 O CYS A 5 0.813 -3.229 -3.402 1.00 0.00 O ATOM 65 CB CYS A 5 0.828 -5.570 -1.231 1.00 0.00 C ATOM 66 SG CYS A 5 -0.191 -6.866 -0.409 1.00 0.00 S ATOM 0 H CYS A 5 -1.324 -4.946 -2.605 1.00 0.00 H new ATOM 0 HA CYS A 5 0.103 -3.844 -0.303 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.086 -5.907 -2.235 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.763 -5.456 -0.683 1.00 0.00 H new ATOM 71 N VAL A 6 1.636 -2.407 -1.507 1.00 0.00 N ATOM 72 CA VAL A 6 2.375 -1.348 -2.152 1.00 0.00 C ATOM 73 C VAL A 6 3.830 -1.417 -1.741 1.00 0.00 C ATOM 74 O VAL A 6 4.132 -1.607 -0.558 1.00 0.00 O ATOM 75 CB VAL A 6 1.810 0.063 -1.763 1.00 0.00 C ATOM 76 CG1 VAL A 6 2.558 1.184 -2.481 1.00 0.00 C ATOM 77 CG2 VAL A 6 0.311 0.165 -2.038 1.00 0.00 C ATOM 0 H VAL A 6 1.735 -2.425 -0.492 1.00 0.00 H new ATOM 0 HA VAL A 6 2.276 -1.482 -3.229 1.00 0.00 H new ATOM 0 HB VAL A 6 1.967 0.181 -0.691 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.140 2.147 -2.187 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.613 1.149 -2.210 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.456 1.057 -3.559 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.044 1.156 -1.756 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.124 0.001 -3.099 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.218 -0.589 -1.455 1.00 0.00 H new ATOM 87 N CYS A 7 4.716 -1.305 -2.693 1.00 0.00 N ATOM 88 CA CYS A 7 6.115 -1.206 -2.394 1.00 0.00 C ATOM 89 C CYS A 7 6.538 0.213 -2.582 1.00 0.00 C ATOM 90 O CYS A 7 6.286 0.823 -3.642 1.00 0.00 O ATOM 91 CB CYS A 7 6.959 -2.138 -3.229 1.00 0.00 C ATOM 92 SG CYS A 7 6.506 -3.898 -3.057 1.00 0.00 S ATOM 0 H CYS A 7 4.490 -1.280 -3.687 1.00 0.00 H new ATOM 0 HA CYS A 7 6.270 -1.514 -1.360 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.872 -1.851 -4.277 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.005 -2.013 -2.950 1.00 0.00 H new ATOM 97 N ARG A 8 7.148 0.734 -1.572 1.00 0.00 N ATOM 98 CA ARG A 8 7.508 2.128 -1.495 1.00 0.00 C ATOM 99 C ARG A 8 8.452 2.307 -0.336 1.00 0.00 C ATOM 100 O ARG A 8 8.414 1.516 0.605 1.00 0.00 O ATOM 101 CB ARG A 8 6.221 2.964 -1.317 1.00 0.00 C ATOM 102 CG ARG A 8 6.406 4.466 -1.154 1.00 0.00 C ATOM 103 CD ARG A 8 5.084 5.179 -1.383 1.00 0.00 C ATOM 104 NE ARG A 8 4.645 4.994 -2.774 1.00 0.00 N ATOM 105 CZ ARG A 8 3.497 5.411 -3.316 1.00 0.00 C ATOM 106 NH1 ARG A 8 2.563 6.000 -2.573 1.00 0.00 N ATOM 107 NH2 ARG A 8 3.288 5.207 -4.615 1.00 0.00 N ATOM 0 H ARG A 8 7.422 0.196 -0.750 1.00 0.00 H new ATOM 0 HA ARG A 8 8.006 2.464 -2.404 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.579 2.791 -2.181 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.688 2.589 -0.443 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.781 4.689 -0.155 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.152 4.828 -1.862 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.329 4.790 -0.700 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.193 6.242 -1.166 1.00 0.00 H new ATOM 0 HE ARG A 8 5.285 4.494 -3.391 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.718 6.139 -1.574 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.692 6.313 -3.002 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.998 4.739 -5.179 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.418 5.518 -5.047 1.00 0.00 H new ATOM 121 N ARG A 9 9.362 3.282 -0.441 1.00 0.00 N ATOM 122 CA ARG A 9 10.334 3.596 0.623 1.00 0.00 C ATOM 123 C ARG A 9 11.326 2.425 0.805 1.00 0.00 C ATOM 124 O ARG A 9 12.060 2.337 1.790 1.00 0.00 O ATOM 125 CB ARG A 9 9.583 3.955 1.930 1.00 0.00 C ATOM 126 CG ARG A 9 10.408 4.475 3.127 1.00 0.00 C ATOM 127 CD ARG A 9 11.182 5.748 2.814 1.00 0.00 C ATOM 128 NE ARG A 9 12.401 5.491 2.040 1.00 0.00 N ATOM 129 CZ ARG A 9 12.912 6.295 1.103 1.00 0.00 C ATOM 130 NH1 ARG A 9 12.271 7.403 0.744 1.00 0.00 N ATOM 131 NH2 ARG A 9 14.074 5.981 0.532 1.00 0.00 N ATOM 0 H ARG A 9 9.449 3.878 -1.264 1.00 0.00 H new ATOM 0 HA ARG A 9 10.925 4.467 0.340 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.836 4.711 1.688 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.043 3.067 2.259 1.00 0.00 H new ATOM 0 HG2 ARG A 9 9.739 4.661 3.967 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.107 3.700 3.442 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.540 6.431 2.258 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.446 6.247 3.747 1.00 0.00 H new ATOM 0 HE ARG A 9 12.902 4.624 2.234 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.383 7.644 1.185 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.667 8.012 0.028 1.00 0.00 H new ATOM 0 HH21 ARG A 9 14.566 5.132 0.811 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.471 6.589 -0.184 1.00 0.00 H new ATOM 145 N GLY A 10 11.346 1.549 -0.183 1.00 0.00 N ATOM 146 CA GLY A 10 12.211 0.417 -0.173 1.00 0.00 C ATOM 147 C GLY A 10 11.575 -0.823 0.418 1.00 0.00 C ATOM 148 O GLY A 10 12.168 -1.898 0.387 1.00 0.00 O ATOM 0 H GLY A 10 10.755 1.616 -1.011 1.00 0.00 H new ATOM 0 HA2 GLY A 10 12.527 0.202 -1.194 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.109 0.661 0.394 1.00 0.00 H new ATOM 152 N VAL A 11 10.372 -0.709 0.926 1.00 0.00 N ATOM 153 CA VAL A 11 9.724 -1.837 1.570 1.00 0.00 C ATOM 154 C VAL A 11 8.354 -2.055 0.982 1.00 0.00 C ATOM 155 O VAL A 11 7.870 -1.233 0.221 1.00 0.00 O ATOM 156 CB VAL A 11 9.616 -1.659 3.114 1.00 0.00 C ATOM 157 CG1 VAL A 11 10.999 -1.631 3.754 1.00 0.00 C ATOM 158 CG2 VAL A 11 8.837 -0.398 3.469 1.00 0.00 C ATOM 0 H VAL A 11 9.819 0.148 0.909 1.00 0.00 H new ATOM 0 HA VAL A 11 10.348 -2.712 1.386 1.00 0.00 H new ATOM 0 HB VAL A 11 9.071 -2.516 3.510 1.00 0.00 H new ATOM 0 HG11 VAL A 11 10.899 -1.506 4.832 1.00 0.00 H new ATOM 0 HG12 VAL A 11 11.516 -2.567 3.544 1.00 0.00 H new ATOM 0 HG13 VAL A 11 11.573 -0.800 3.344 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.778 -0.300 4.553 1.00 0.00 H new ATOM 0 HG22 VAL A 11 9.345 0.472 3.053 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.831 -0.463 3.055 1.00 0.00 H new ATOM 168 N CYS A 12 7.747 -3.147 1.306 1.00 0.00 N ATOM 169 CA CYS A 12 6.442 -3.439 0.805 1.00 0.00 C ATOM 170 C CYS A 12 5.498 -3.628 1.959 1.00 0.00 C ATOM 171 O CYS A 12 5.854 -4.255 2.960 1.00 0.00 O ATOM 172 CB CYS A 12 6.472 -4.679 -0.096 1.00 0.00 C ATOM 173 SG CYS A 12 7.638 -4.551 -1.502 1.00 0.00 S ATOM 0 H CYS A 12 8.137 -3.860 1.922 1.00 0.00 H new ATOM 0 HA CYS A 12 6.093 -2.604 0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.740 -5.547 0.507 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.469 -4.858 -0.484 1.00 0.00 H new ATOM 178 N ARG A 13 4.340 -3.046 1.853 1.00 0.00 N ATOM 179 CA ARG A 13 3.344 -3.139 2.881 1.00 0.00 C ATOM 180 C ARG A 13 2.006 -3.457 2.271 1.00 0.00 C ATOM 181 O ARG A 13 1.630 -2.887 1.236 1.00 0.00 O ATOM 182 CB ARG A 13 3.240 -1.816 3.660 1.00 0.00 C ATOM 183 CG ARG A 13 2.120 -1.805 4.691 1.00 0.00 C ATOM 184 CD ARG A 13 2.015 -0.485 5.409 1.00 0.00 C ATOM 185 NE ARG A 13 0.934 -0.505 6.405 1.00 0.00 N ATOM 186 CZ ARG A 13 0.286 0.568 6.878 1.00 0.00 C ATOM 187 NH1 ARG A 13 0.678 1.793 6.556 1.00 0.00 N ATOM 188 NH2 ARG A 13 -0.723 0.407 7.719 1.00 0.00 N ATOM 0 H ARG A 13 4.057 -2.490 1.046 1.00 0.00 H new ATOM 0 HA ARG A 13 3.637 -3.934 3.567 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.188 -1.624 4.163 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.082 -1.000 2.955 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.173 -2.024 4.197 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.291 -2.599 5.418 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.961 -0.259 5.900 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.833 0.311 4.687 1.00 0.00 H new ATOM 0 HE ARG A 13 0.653 -1.416 6.768 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.481 1.926 5.942 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.176 2.602 6.923 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.004 -0.531 8.004 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.219 1.221 8.082 1.00 0.00 H new ATOM 202 N CYS A 14 1.305 -4.369 2.871 1.00 0.00 N ATOM 203 CA CYS A 14 -0.024 -4.644 2.462 1.00 0.00 C ATOM 204 C CYS A 14 -0.954 -3.790 3.259 1.00 0.00 C ATOM 205 O CYS A 14 -0.987 -3.851 4.498 1.00 0.00 O ATOM 206 CB CYS A 14 -0.366 -6.111 2.534 1.00 0.00 C ATOM 207 SG CYS A 14 0.657 -7.138 1.423 1.00 0.00 S ATOM 0 H CYS A 14 1.640 -4.935 3.650 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.131 -4.393 1.407 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.239 -6.458 3.560 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.417 -6.246 2.279 1.00 0.00 H new ATOM 212 N VAL A 15 -1.654 -2.954 2.566 1.00 0.00 N ATOM 213 CA VAL A 15 -2.488 -1.961 3.197 1.00 0.00 C ATOM 214 C VAL A 15 -3.881 -1.902 2.554 1.00 0.00 C ATOM 215 O VAL A 15 -4.021 -1.960 1.327 1.00 0.00 O ATOM 216 CB VAL A 15 -1.767 -0.568 3.166 1.00 0.00 C ATOM 217 CG1 VAL A 15 -1.354 -0.171 1.752 1.00 0.00 C ATOM 218 CG2 VAL A 15 -2.600 0.522 3.818 1.00 0.00 C ATOM 0 H VAL A 15 -1.670 -2.932 1.546 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.643 -2.244 4.238 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.857 -0.679 3.756 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.859 0.800 1.777 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.669 -0.918 1.350 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -2.239 -0.111 1.118 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.061 1.468 3.773 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.549 0.620 3.290 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.789 0.261 4.859 1.00 0.00 H new ATOM 241 N ARG A 17 -6.387 -0.039 1.265 1.00 0.00 N ATOM 242 CA ARG A 17 -6.661 1.262 0.731 1.00 0.00 C ATOM 243 C ARG A 17 -7.935 1.191 -0.041 1.00 0.00 C ATOM 244 O ARG A 17 -8.104 0.292 -0.860 1.00 0.00 O ATOM 245 CB ARG A 17 -5.518 1.763 -0.146 1.00 0.00 C ATOM 246 CG ARG A 17 -4.224 1.959 0.617 1.00 0.00 C ATOM 247 CD ARG A 17 -3.128 2.521 -0.261 1.00 0.00 C ATOM 248 NE ARG A 17 -3.439 3.881 -0.745 1.00 0.00 N ATOM 249 CZ ARG A 17 -2.592 4.650 -1.458 1.00 0.00 C ATOM 250 NH1 ARG A 17 -1.403 4.171 -1.834 1.00 0.00 N ATOM 251 NH2 ARG A 17 -2.931 5.893 -1.783 1.00 0.00 N ATOM 0 HA ARG A 17 -6.759 1.975 1.550 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.351 1.053 -0.956 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.808 2.708 -0.606 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.397 2.632 1.457 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.901 1.005 1.034 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.193 2.542 0.298 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.975 1.860 -1.114 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.358 4.265 -0.525 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.133 3.220 -1.582 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.765 4.756 -2.373 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.834 6.268 -1.493 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.288 6.472 -2.323 1.00 0.00 H new ATOM 265 N ARG A 18 -8.863 2.084 0.278 1.00 0.00 N ATOM 266 CA ARG A 18 -10.182 2.128 -0.362 1.00 0.00 C ATOM 267 C ARG A 18 -10.931 0.804 -0.092 1.00 0.00 C ATOM 268 O ARG A 18 -11.745 0.320 -0.879 1.00 0.00 O ATOM 269 CB ARG A 18 -10.047 2.463 -1.865 1.00 0.00 C ATOM 270 CG ARG A 18 -11.357 2.652 -2.626 1.00 0.00 C ATOM 271 CD ARG A 18 -11.119 3.134 -4.049 1.00 0.00 C ATOM 272 NE ARG A 18 -10.567 4.498 -4.079 1.00 0.00 N ATOM 273 CZ ARG A 18 -10.321 5.210 -5.189 1.00 0.00 C ATOM 274 NH1 ARG A 18 -10.497 4.669 -6.389 1.00 0.00 N ATOM 275 NH2 ARG A 18 -9.886 6.462 -5.093 1.00 0.00 N ATOM 0 H ARG A 18 -8.727 2.802 0.989 1.00 0.00 H new ATOM 0 HA ARG A 18 -10.782 2.929 0.070 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -9.458 3.375 -1.963 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -9.482 1.665 -2.346 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -11.904 1.709 -2.648 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.983 3.371 -2.098 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.433 2.453 -4.553 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.057 3.109 -4.603 1.00 0.00 H new ATOM 0 HE ARG A 18 -10.354 4.937 -3.183 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.821 3.705 -6.471 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -10.308 5.217 -7.228 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -9.739 6.882 -4.175 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.699 7.003 -5.937 1.00 0.00 H new