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= -0.0997 (180deg=-0.0997) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.821 -1.480 1.291 1.00 0.00 N ATOM 2 CA GLY A 1 -12.123 -2.874 1.251 1.00 0.00 C ATOM 3 C GLY A 1 -11.068 -3.714 0.556 1.00 0.00 C ATOM 4 O GLY A 1 -10.958 -4.913 0.821 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.586 -0.973 1.780 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.248 -3.238 2.271 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.077 -3.014 0.743 1.00 0.00 H new ATOM 8 N VAL A 2 -10.275 -3.103 -0.299 1.00 0.00 N ATOM 9 CA VAL A 2 -9.308 -3.847 -1.088 1.00 0.00 C ATOM 10 C VAL A 2 -7.897 -3.683 -0.531 1.00 0.00 C ATOM 11 O VAL A 2 -7.442 -2.565 -0.282 1.00 0.00 O ATOM 12 CB VAL A 2 -9.347 -3.410 -2.583 1.00 0.00 C ATOM 13 CG1 VAL A 2 -8.324 -4.171 -3.414 1.00 0.00 C ATOM 14 CG2 VAL A 2 -10.740 -3.613 -3.164 1.00 0.00 C ATOM 0 H VAL A 2 -10.278 -2.097 -0.467 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.582 -4.900 -1.028 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.095 -2.350 -2.620 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.379 -3.841 -4.451 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.324 -3.979 -3.025 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.535 -5.239 -3.362 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.747 -3.302 -4.209 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.012 -4.666 -3.097 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.459 -3.016 -2.603 1.00 0.00 H new ATOM 37 N ARG A 4 -4.375 -3.271 -0.933 1.00 0.00 N ATOM 38 CA ARG A 4 -3.450 -2.845 -1.944 1.00 0.00 C ATOM 39 C ARG A 4 -2.113 -2.592 -1.321 1.00 0.00 C ATOM 40 O ARG A 4 -2.025 -2.054 -0.225 1.00 0.00 O ATOM 41 CB ARG A 4 -3.962 -1.608 -2.691 1.00 0.00 C ATOM 42 CG ARG A 4 -5.208 -1.862 -3.546 1.00 0.00 C ATOM 43 CD ARG A 4 -4.951 -2.948 -4.592 1.00 0.00 C ATOM 44 NE ARG A 4 -3.802 -2.612 -5.442 1.00 0.00 N ATOM 45 CZ ARG A 4 -2.852 -3.471 -5.859 1.00 0.00 C ATOM 46 NH1 ARG A 4 -2.955 -4.784 -5.608 1.00 0.00 N ATOM 47 NH2 ARG A 4 -1.809 -3.013 -6.541 1.00 0.00 N ATOM 0 HA ARG A 4 -3.350 -3.639 -2.684 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.186 -0.826 -1.965 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.166 -1.229 -3.332 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.037 -2.160 -2.905 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.506 -0.938 -4.043 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.770 -3.900 -4.093 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.839 -3.076 -5.211 1.00 0.00 H new ATOM 0 HE ARG A 4 -3.715 -1.641 -5.744 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.760 -5.144 -5.095 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.228 -5.423 -5.930 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.731 -2.017 -6.746 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.086 -3.657 -6.860 1.00 0.00 H new ATOM 61 N CYS A 5 -1.076 -2.989 -1.973 1.00 0.00 N ATOM 62 CA CYS A 5 0.213 -2.801 -1.404 1.00 0.00 C ATOM 63 C CYS A 5 1.001 -1.798 -2.201 1.00 0.00 C ATOM 64 O CYS A 5 0.872 -1.716 -3.432 1.00 0.00 O ATOM 65 CB CYS A 5 0.986 -4.110 -1.290 1.00 0.00 C ATOM 66 SG CYS A 5 0.109 -5.467 -0.426 1.00 0.00 S ATOM 0 H CYS A 5 -1.093 -3.440 -2.888 1.00 0.00 H new ATOM 0 HA CYS A 5 0.066 -2.418 -0.394 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.245 -4.448 -2.293 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.923 -3.915 -0.768 1.00 0.00 H new ATOM 71 N VAL A 6 1.771 -1.027 -1.503 1.00 0.00 N ATOM 72 CA VAL A 6 2.647 -0.043 -2.085 1.00 0.00 C ATOM 73 C VAL A 6 4.039 -0.279 -1.523 1.00 0.00 C ATOM 74 O VAL A 6 4.224 -0.308 -0.301 1.00 0.00 O ATOM 75 CB VAL A 6 2.191 1.417 -1.752 1.00 0.00 C ATOM 76 CG1 VAL A 6 3.130 2.443 -2.380 1.00 0.00 C ATOM 77 CG2 VAL A 6 0.756 1.669 -2.208 1.00 0.00 C ATOM 0 H VAL A 6 1.814 -1.060 -0.484 1.00 0.00 H new ATOM 0 HA VAL A 6 2.629 -0.147 -3.170 1.00 0.00 H new ATOM 0 HB VAL A 6 2.230 1.529 -0.668 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.789 3.448 -2.132 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.139 2.297 -1.994 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.134 2.318 -3.463 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.470 2.692 -1.962 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.686 1.522 -3.286 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.086 0.974 -1.702 1.00 0.00 H new ATOM 87 N CYS A 7 4.990 -0.489 -2.376 1.00 0.00 N ATOM 88 CA CYS A 7 6.344 -0.725 -1.947 1.00 0.00 C ATOM 89 C CYS A 7 7.190 0.496 -2.179 1.00 0.00 C ATOM 90 O CYS A 7 7.010 1.209 -3.177 1.00 0.00 O ATOM 91 CB CYS A 7 6.936 -1.944 -2.631 1.00 0.00 C ATOM 92 SG CYS A 7 6.036 -3.506 -2.293 1.00 0.00 S ATOM 0 H CYS A 7 4.858 -0.503 -3.387 1.00 0.00 H new ATOM 0 HA CYS A 7 6.329 -0.930 -0.877 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.951 -1.772 -3.707 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.972 -2.058 -2.312 1.00 0.00 H new ATOM 97 N ARG A 8 8.090 0.760 -1.264 1.00 0.00 N ATOM 98 CA ARG A 8 8.902 1.933 -1.342 1.00 0.00 C ATOM 99 C ARG A 8 10.272 1.706 -0.717 1.00 0.00 C ATOM 100 O ARG A 8 10.384 1.358 0.466 1.00 0.00 O ATOM 101 CB ARG A 8 8.185 3.127 -0.681 1.00 0.00 C ATOM 102 CG ARG A 8 8.923 4.456 -0.807 1.00 0.00 C ATOM 103 CD ARG A 8 9.209 4.793 -2.268 1.00 0.00 C ATOM 104 NE ARG A 8 7.991 4.874 -3.088 1.00 0.00 N ATOM 105 CZ ARG A 8 7.918 4.513 -4.378 1.00 0.00 C ATOM 106 NH1 ARG A 8 8.919 3.835 -4.947 1.00 0.00 N ATOM 107 NH2 ARG A 8 6.824 4.784 -5.082 1.00 0.00 N ATOM 0 H ARG A 8 8.274 0.169 -0.453 1.00 0.00 H new ATOM 0 HA ARG A 8 9.060 2.164 -2.396 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.195 3.232 -1.126 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.038 2.906 0.376 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.326 5.250 -0.358 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.860 4.409 -0.252 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.738 5.744 -2.319 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.873 4.036 -2.687 1.00 0.00 H new ATOM 0 HE ARG A 8 7.143 5.229 -2.646 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.744 3.589 -4.400 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.858 3.563 -5.928 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.041 5.266 -4.642 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.768 4.510 -6.063 1.00 0.00 H new ATOM 121 N ARG A 9 11.292 1.844 -1.546 1.00 0.00 N ATOM 122 CA ARG A 9 12.706 1.784 -1.171 1.00 0.00 C ATOM 123 C ARG A 9 13.053 0.470 -0.433 1.00 0.00 C ATOM 124 O ARG A 9 13.832 0.453 0.529 1.00 0.00 O ATOM 125 CB ARG A 9 13.086 3.004 -0.330 1.00 0.00 C ATOM 126 CG ARG A 9 14.583 3.288 -0.266 1.00 0.00 C ATOM 127 CD ARG A 9 14.898 4.322 0.792 1.00 0.00 C ATOM 128 NE ARG A 9 14.570 3.817 2.130 1.00 0.00 N ATOM 129 CZ ARG A 9 14.972 4.347 3.285 1.00 0.00 C ATOM 130 NH1 ARG A 9 15.671 5.471 3.303 1.00 0.00 N ATOM 131 NH2 ARG A 9 14.653 3.752 4.418 1.00 0.00 N ATOM 0 H ARG A 9 11.158 2.008 -2.544 1.00 0.00 H new ATOM 0 HA ARG A 9 13.293 1.797 -2.089 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.580 3.880 -0.735 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.713 2.861 0.684 1.00 0.00 H new ATOM 0 HG2 ARG A 9 15.122 2.366 -0.049 1.00 0.00 H new ATOM 0 HG3 ARG A 9 14.931 3.640 -1.237 1.00 0.00 H new ATOM 0 HD2 ARG A 9 15.955 4.584 0.747 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.334 5.234 0.595 1.00 0.00 H new ATOM 0 HE ARG A 9 13.981 2.986 2.181 1.00 0.00 H new ATOM 0 HH11 ARG A 9 15.906 5.939 2.428 1.00 0.00 H new ATOM 0 HH12 ARG A 9 15.974 5.869 4.192 1.00 0.00 H new ATOM 0 HH21 ARG A 9 14.103 2.893 4.406 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.956 4.151 5.306 1.00 0.00 H new ATOM 145 N GLY A 10 12.447 -0.607 -0.855 1.00 0.00 N ATOM 146 CA GLY A 10 12.752 -1.876 -0.281 1.00 0.00 C ATOM 147 C GLY A 10 11.718 -2.383 0.706 1.00 0.00 C ATOM 148 O GLY A 10 11.722 -3.574 1.051 1.00 0.00 O ATOM 0 H GLY A 10 11.742 -0.625 -1.592 1.00 0.00 H new ATOM 0 HA2 GLY A 10 12.860 -2.607 -1.082 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.716 -1.811 0.223 1.00 0.00 H new ATOM 152 N VAL A 11 10.826 -1.526 1.175 1.00 0.00 N ATOM 153 CA VAL A 11 9.821 -1.986 2.128 1.00 0.00 C ATOM 154 C VAL A 11 8.487 -2.019 1.447 1.00 0.00 C ATOM 155 O VAL A 11 8.312 -1.385 0.408 1.00 0.00 O ATOM 156 CB VAL A 11 9.737 -1.134 3.441 1.00 0.00 C ATOM 157 CG1 VAL A 11 11.070 -1.089 4.164 1.00 0.00 C ATOM 158 CG2 VAL A 11 9.198 0.268 3.192 1.00 0.00 C ATOM 0 H VAL A 11 10.773 -0.539 0.924 1.00 0.00 H new ATOM 0 HA VAL A 11 10.125 -2.982 2.449 1.00 0.00 H new ATOM 0 HB VAL A 11 9.021 -1.638 4.091 1.00 0.00 H new ATOM 0 HG11 VAL A 11 10.973 -0.490 5.069 1.00 0.00 H new ATOM 0 HG12 VAL A 11 11.374 -2.101 4.430 1.00 0.00 H new ATOM 0 HG13 VAL A 11 11.822 -0.644 3.513 1.00 0.00 H new ATOM 0 HG21 VAL A 11 9.160 0.816 4.134 1.00 0.00 H new ATOM 0 HG22 VAL A 11 9.852 0.791 2.494 1.00 0.00 H new ATOM 0 HG23 VAL A 11 8.195 0.203 2.770 1.00 0.00 H new ATOM 168 N CYS A 12 7.574 -2.750 1.980 1.00 0.00 N ATOM 169 CA CYS A 12 6.286 -2.850 1.408 1.00 0.00 C ATOM 170 C CYS A 12 5.224 -2.604 2.438 1.00 0.00 C ATOM 171 O CYS A 12 5.196 -3.228 3.506 1.00 0.00 O ATOM 172 CB CYS A 12 6.084 -4.181 0.688 1.00 0.00 C ATOM 173 SG CYS A 12 7.117 -4.393 -0.812 1.00 0.00 S ATOM 0 H CYS A 12 7.704 -3.298 2.831 1.00 0.00 H new ATOM 0 HA CYS A 12 6.199 -2.071 0.650 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.302 -4.993 1.382 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.035 -4.274 0.408 1.00 0.00 H new ATOM 178 N ARG A 13 4.388 -1.671 2.140 1.00 0.00 N ATOM 179 CA ARG A 13 3.311 -1.306 2.986 1.00 0.00 C ATOM 180 C ARG A 13 2.028 -1.757 2.349 1.00 0.00 C ATOM 181 O ARG A 13 1.585 -1.191 1.339 1.00 0.00 O ATOM 182 CB ARG A 13 3.315 0.220 3.178 1.00 0.00 C ATOM 183 CG ARG A 13 2.134 0.834 3.974 1.00 0.00 C ATOM 184 CD ARG A 13 2.101 0.431 5.452 1.00 0.00 C ATOM 185 NE ARG A 13 1.664 -0.959 5.682 1.00 0.00 N ATOM 186 CZ ARG A 13 2.289 -1.831 6.491 1.00 0.00 C ATOM 187 NH1 ARG A 13 3.442 -1.493 7.088 1.00 0.00 N ATOM 188 NH2 ARG A 13 1.762 -3.029 6.707 1.00 0.00 N ATOM 0 H ARG A 13 4.438 -1.128 1.278 1.00 0.00 H new ATOM 0 HA ARG A 13 3.411 -1.779 3.963 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.242 0.495 3.681 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.337 0.685 2.192 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.189 1.920 3.906 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.197 0.532 3.505 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.096 0.564 5.877 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.433 1.105 5.988 1.00 0.00 H new ATOM 0 HE ARG A 13 0.829 -1.281 5.193 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.848 -0.571 6.929 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.913 -2.158 7.701 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.883 -3.288 6.259 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.236 -3.691 7.321 1.00 0.00 H new ATOM 202 N CYS A 14 1.479 -2.810 2.862 1.00 0.00 N ATOM 203 CA CYS A 14 0.195 -3.228 2.431 1.00 0.00 C ATOM 204 C CYS A 14 -0.826 -2.499 3.214 1.00 0.00 C ATOM 205 O CYS A 14 -0.683 -2.351 4.432 1.00 0.00 O ATOM 206 CB CYS A 14 0.014 -4.731 2.514 1.00 0.00 C ATOM 207 SG CYS A 14 1.080 -5.642 1.355 1.00 0.00 S ATOM 0 H CYS A 14 1.905 -3.394 3.582 1.00 0.00 H new ATOM 0 HA CYS A 14 0.081 -2.986 1.374 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.227 -5.061 3.531 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.028 -4.977 2.311 1.00 0.00 H new ATOM 212 N VAL A 15 -1.773 -1.942 2.528 1.00 0.00 N ATOM 213 CA VAL A 15 -2.818 -1.209 3.164 1.00 0.00 C ATOM 214 C VAL A 15 -4.164 -1.479 2.499 1.00 0.00 C ATOM 215 O VAL A 15 -4.296 -1.444 1.268 1.00 0.00 O ATOM 216 CB VAL A 15 -2.495 0.320 3.200 1.00 0.00 C ATOM 217 CG1 VAL A 15 -2.287 0.906 1.801 1.00 0.00 C ATOM 218 CG2 VAL A 15 -3.560 1.091 3.964 1.00 0.00 C ATOM 0 H VAL A 15 -1.843 -1.983 1.511 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.886 -1.554 4.196 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.550 0.428 3.732 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.066 1.970 1.882 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.455 0.398 1.314 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.192 0.768 1.210 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.307 2.151 3.971 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.527 0.952 3.480 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.611 0.723 4.989 1.00 0.00 H new ATOM 241 N ARG A 17 -7.581 -0.409 1.431 1.00 0.00 N ATOM 242 CA ARG A 17 -8.222 0.819 1.106 1.00 0.00 C ATOM 243 C ARG A 17 -9.551 0.513 0.489 1.00 0.00 C ATOM 244 O ARG A 17 -9.619 -0.215 -0.514 1.00 0.00 O ATOM 245 CB ARG A 17 -7.380 1.639 0.127 1.00 0.00 C ATOM 246 CG ARG A 17 -5.950 1.896 0.574 1.00 0.00 C ATOM 247 CD ARG A 17 -5.224 2.825 -0.382 1.00 0.00 C ATOM 248 NE ARG A 17 -5.264 2.344 -1.764 1.00 0.00 N ATOM 249 CZ ARG A 17 -4.445 2.729 -2.738 1.00 0.00 C ATOM 250 NH1 ARG A 17 -3.435 3.565 -2.487 1.00 0.00 N ATOM 251 NH2 ARG A 17 -4.633 2.271 -3.962 1.00 0.00 N ATOM 0 HA ARG A 17 -8.347 1.406 2.016 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.358 1.122 -0.832 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.872 2.598 -0.038 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.953 2.331 1.573 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.413 0.950 0.640 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.673 3.817 -0.332 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.186 2.929 -0.066 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.980 1.656 -1.999 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.286 3.915 -1.541 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.813 3.854 -3.242 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.401 1.628 -4.153 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.010 2.560 -4.716 1.00 0.00 H new ATOM 265 N ARG A 18 -10.604 0.995 1.129 1.00 0.00 N ATOM 266 CA ARG A 18 -11.981 0.855 0.664 1.00 0.00 C ATOM 267 C ARG A 18 -12.347 -0.633 0.430 1.00 0.00 C ATOM 268 O ARG A 18 -13.043 -0.997 -0.521 1.00 0.00 O ATOM 269 CB ARG A 18 -12.182 1.721 -0.580 1.00 0.00 C ATOM 270 CG ARG A 18 -13.623 1.908 -1.039 1.00 0.00 C ATOM 271 CD ARG A 18 -13.675 2.766 -2.288 1.00 0.00 C ATOM 272 NE ARG A 18 -12.933 2.150 -3.394 1.00 0.00 N ATOM 273 CZ ARG A 18 -12.018 2.767 -4.157 1.00 0.00 C ATOM 274 NH1 ARG A 18 -11.776 4.072 -4.005 1.00 0.00 N ATOM 275 NH2 ARG A 18 -11.363 2.080 -5.086 1.00 0.00 N ATOM 0 H ARG A 18 -10.527 1.507 2.008 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.667 1.210 1.434 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -11.753 2.704 -0.387 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -11.615 1.281 -1.400 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.076 0.937 -1.238 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.206 2.375 -0.245 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -14.713 2.917 -2.584 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -13.259 3.750 -2.072 1.00 0.00 H new ATOM 0 HE ARG A 18 -13.129 1.171 -3.600 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -12.289 4.608 -3.304 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -11.079 4.533 -4.589 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -11.556 1.087 -5.217 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -10.667 2.545 -5.668 1.00 0.00 H new