USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 131 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 120:sc= -0.0147 USER MOD ----------------------------------------------------------------- ATOM 41 N ARG A 4 6.378 4.842 -0.107 1.00 0.33 N ATOM 42 CA ARG A 4 5.341 3.875 0.374 1.00 0.30 C ATOM 43 C ARG A 4 4.650 3.196 -0.819 1.00 0.24 C ATOM 44 O ARG A 4 4.803 3.609 -1.957 1.00 0.29 O ATOM 45 CB ARG A 4 4.303 4.629 1.220 1.00 0.33 C ATOM 46 CG ARG A 4 3.735 5.814 0.429 1.00 0.33 C ATOM 47 CD ARG A 4 2.298 5.501 0.016 1.00 0.33 C ATOM 48 NE ARG A 4 2.303 4.805 -1.310 1.00 0.26 N ATOM 49 CZ ARG A 4 2.441 5.469 -2.429 1.00 0.31 C ATOM 50 NH1 ARG A 4 2.467 6.770 -2.436 1.00 0.44 N ATOM 51 NH2 ARG A 4 2.576 4.820 -3.544 1.00 0.35 N ATOM 0 HA ARG A 4 5.820 3.106 0.980 1.00 0.30 H new ATOM 0 HB2 ARG A 4 3.497 3.954 1.506 1.00 0.33 H new ATOM 0 HB3 ARG A 4 4.763 4.985 2.142 1.00 0.33 H new ATOM 0 HG2 ARG A 4 3.762 6.719 1.037 1.00 0.33 H new ATOM 0 HG3 ARG A 4 4.346 6.004 -0.453 1.00 0.33 H new ATOM 0 HD2 ARG A 4 1.821 4.872 0.768 1.00 0.33 H new ATOM 0 HD3 ARG A 4 1.717 6.421 -0.046 1.00 0.33 H new ATOM 0 HE ARG A 4 2.196 3.791 -1.342 1.00 0.26 H new ATOM 0 HH11 ARG A 4 2.379 7.287 -1.561 1.00 0.44 H new ATOM 0 HH12 ARG A 4 2.575 7.273 -3.317 1.00 0.44 H new ATOM 0 HH21 ARG A 4 2.574 3.800 -3.544 1.00 0.35 H new ATOM 0 HH22 ARG A 4 2.684 5.330 -4.421 1.00 0.35 H new ATOM 65 N LEU A 5 3.889 2.157 -0.564 1.00 0.20 N ATOM 66 CA LEU A 5 3.179 1.439 -1.674 1.00 0.19 C ATOM 67 C LEU A 5 1.790 0.976 -1.217 1.00 0.16 C ATOM 68 O LEU A 5 1.618 0.459 -0.128 1.00 0.20 O ATOM 69 CB LEU A 5 4.003 0.232 -2.128 1.00 0.26 C ATOM 70 CG LEU A 5 4.179 -0.720 -0.957 1.00 0.31 C ATOM 71 CD1 LEU A 5 4.274 -2.154 -1.473 1.00 0.42 C ATOM 72 CD2 LEU A 5 5.460 -0.373 -0.195 1.00 0.38 C ATOM 0 H LEU A 5 3.728 1.774 0.367 1.00 0.20 H new ATOM 0 HA LEU A 5 3.060 2.129 -2.509 1.00 0.19 H new ATOM 0 HB2 LEU A 5 3.503 -0.275 -2.953 1.00 0.26 H new ATOM 0 HB3 LEU A 5 4.976 0.558 -2.497 1.00 0.26 H new ATOM 0 HG LEU A 5 3.323 -0.626 -0.289 1.00 0.31 H new ATOM 0 HD11 LEU A 5 4.400 -2.836 -0.632 1.00 0.42 H new ATOM 0 HD12 LEU A 5 3.361 -2.408 -2.012 1.00 0.42 H new ATOM 0 HD13 LEU A 5 5.128 -2.243 -2.144 1.00 0.42 H new ATOM 0 HD21 LEU A 5 5.581 -1.059 0.644 1.00 0.38 H new ATOM 0 HD22 LEU A 5 6.316 -0.462 -0.863 1.00 0.38 H new ATOM 0 HD23 LEU A 5 5.396 0.649 0.178 1.00 0.38 H new ATOM 84 N CYS A 6 0.808 1.145 -2.067 1.00 0.17 N ATOM 85 CA CYS A 6 -0.585 0.708 -1.735 1.00 0.17 C ATOM 86 C CYS A 6 -1.010 -0.352 -2.751 1.00 0.19 C ATOM 87 O CYS A 6 -1.005 -0.119 -3.945 1.00 0.25 O ATOM 88 CB CYS A 6 -1.564 1.891 -1.786 1.00 0.22 C ATOM 89 SG CYS A 6 -0.694 3.457 -1.498 1.00 0.25 S ATOM 0 H CYS A 6 0.913 1.572 -2.987 1.00 0.17 H new ATOM 0 HA CYS A 6 -0.602 0.303 -0.723 1.00 0.17 H new ATOM 0 HB2 CYS A 6 -2.059 1.918 -2.757 1.00 0.22 H new ATOM 0 HB3 CYS A 6 -2.342 1.758 -1.034 1.00 0.22 H new ATOM 94 N TYR A 7 -1.349 -1.520 -2.281 1.00 0.19 N ATOM 95 CA TYR A 7 -1.744 -2.626 -3.210 1.00 0.24 C ATOM 96 C TYR A 7 -3.131 -3.171 -2.869 1.00 0.22 C ATOM 97 O TYR A 7 -3.458 -3.406 -1.719 1.00 0.18 O ATOM 98 CB TYR A 7 -0.737 -3.778 -3.105 1.00 0.30 C ATOM 99 CG TYR A 7 -0.139 -3.816 -1.723 1.00 0.27 C ATOM 100 CD1 TYR A 7 -0.771 -4.538 -0.710 1.00 0.30 C ATOM 101 CD2 TYR A 7 1.039 -3.119 -1.459 1.00 0.31 C ATOM 102 CE1 TYR A 7 -0.220 -4.562 0.572 1.00 0.33 C ATOM 103 CE2 TYR A 7 1.592 -3.141 -0.177 1.00 0.33 C ATOM 104 CZ TYR A 7 0.961 -3.865 0.841 1.00 0.32 C ATOM 105 OH TYR A 7 1.503 -3.899 2.107 1.00 0.38 O ATOM 0 H TYR A 7 -1.371 -1.761 -1.290 1.00 0.19 H new ATOM 0 HA TYR A 7 -1.759 -2.217 -4.220 1.00 0.24 H new ATOM 0 HB2 TYR A 7 -1.231 -4.725 -3.322 1.00 0.30 H new ATOM 0 HB3 TYR A 7 0.051 -3.652 -3.848 1.00 0.30 H new ATOM 0 HD1 TYR A 7 -1.684 -5.077 -0.917 1.00 0.30 H new ATOM 0 HD2 TYR A 7 1.524 -2.562 -2.247 1.00 0.31 H new ATOM 0 HE1 TYR A 7 -0.707 -5.120 1.358 1.00 0.33 H new ATOM 0 HE2 TYR A 7 2.504 -2.601 0.028 1.00 0.33 H new ATOM 0 HH TYR A 7 2.404 -4.282 2.067 1.00 0.38 H new ATOM 115 N CYS A 8 -3.921 -3.421 -3.879 1.00 0.27 N ATOM 116 CA CYS A 8 -5.279 -4.010 -3.667 1.00 0.26 C ATOM 117 C CYS A 8 -5.132 -5.524 -3.706 1.00 0.27 C ATOM 118 O CYS A 8 -5.223 -6.144 -4.751 1.00 0.35 O ATOM 119 CB CYS A 8 -6.242 -3.528 -4.758 1.00 0.34 C ATOM 120 SG CYS A 8 -7.327 -2.247 -4.073 1.00 0.37 S ATOM 0 H CYS A 8 -3.682 -3.241 -4.854 1.00 0.27 H new ATOM 0 HA CYS A 8 -5.690 -3.697 -2.707 1.00 0.26 H new ATOM 0 HB2 CYS A 8 -5.682 -3.132 -5.605 1.00 0.34 H new ATOM 0 HB3 CYS A 8 -6.835 -4.363 -5.131 1.00 0.34 H new ATOM 125 N ARG A 9 -4.876 -6.120 -2.569 1.00 0.21 N ATOM 126 CA ARG A 9 -4.690 -7.596 -2.531 1.00 0.27 C ATOM 127 C ARG A 9 -5.247 -8.194 -1.231 1.00 0.24 C ATOM 128 O ARG A 9 -5.613 -7.492 -0.299 1.00 0.22 O ATOM 129 CB ARG A 9 -3.194 -7.924 -2.662 1.00 0.38 C ATOM 130 CG ARG A 9 -2.461 -7.607 -1.353 1.00 0.40 C ATOM 131 CD ARG A 9 -0.953 -7.718 -1.586 1.00 0.56 C ATOM 132 NE ARG A 9 -0.232 -7.632 -0.277 1.00 0.61 N ATOM 133 CZ ARG A 9 1.075 -7.569 -0.233 1.00 0.76 C ATOM 134 NH1 ARG A 9 1.781 -7.680 -1.320 1.00 0.85 N ATOM 135 NH2 ARG A 9 1.674 -7.397 0.905 1.00 0.89 N ATOM 0 H ARG A 9 -4.789 -5.647 -1.670 1.00 0.21 H new ATOM 0 HA ARG A 9 -5.239 -8.036 -3.363 1.00 0.27 H new ATOM 0 HB2 ARG A 9 -3.067 -8.977 -2.912 1.00 0.38 H new ATOM 0 HB3 ARG A 9 -2.759 -7.348 -3.479 1.00 0.38 H new ATOM 0 HG2 ARG A 9 -2.716 -6.604 -1.012 1.00 0.40 H new ATOM 0 HG3 ARG A 9 -2.773 -8.298 -0.570 1.00 0.40 H new ATOM 0 HD2 ARG A 9 -0.720 -8.662 -2.079 1.00 0.56 H new ATOM 0 HD3 ARG A 9 -0.618 -6.921 -2.250 1.00 0.56 H new ATOM 0 HE ARG A 9 -0.766 -7.622 0.592 1.00 0.61 H new ATOM 0 HH11 ARG A 9 1.317 -7.818 -2.218 1.00 0.85 H new ATOM 0 HH12 ARG A 9 2.799 -7.629 -1.274 1.00 0.85 H new ATOM 0 HH21 ARG A 9 1.127 -7.311 1.762 1.00 0.89 H new ATOM 0 HH22 ARG A 9 2.692 -7.347 0.943 1.00 0.89 H new ATOM 149 N ARG A 10 -5.329 -9.500 -1.203 1.00 0.31 N ATOM 150 CA ARG A 10 -5.867 -10.256 -0.026 1.00 0.35 C ATOM 151 C ARG A 10 -7.359 -10.000 0.065 1.00 0.31 C ATOM 152 O ARG A 10 -8.169 -10.897 -0.064 1.00 0.36 O ATOM 153 CB ARG A 10 -5.168 -9.814 1.267 1.00 0.41 C ATOM 154 CG ARG A 10 -5.114 -10.991 2.247 1.00 0.47 C ATOM 155 CD ARG A 10 -6.489 -11.194 2.893 1.00 0.53 C ATOM 156 NE ARG A 10 -6.666 -12.644 3.225 1.00 0.72 N ATOM 157 CZ ARG A 10 -7.349 -13.459 2.454 1.00 0.74 C ATOM 158 NH1 ARG A 10 -7.933 -13.046 1.365 1.00 0.63 N ATOM 159 NH2 ARG A 10 -7.445 -14.707 2.787 1.00 1.00 N ATOM 0 H ARG A 10 -5.034 -10.097 -1.976 1.00 0.31 H new ATOM 0 HA ARG A 10 -5.679 -11.322 -0.156 1.00 0.35 H new ATOM 0 HB2 ARG A 10 -4.160 -9.464 1.046 1.00 0.41 H new ATOM 0 HB3 ARG A 10 -5.705 -8.978 1.715 1.00 0.41 H new ATOM 0 HG2 ARG A 10 -4.811 -11.898 1.724 1.00 0.47 H new ATOM 0 HG3 ARG A 10 -4.365 -10.801 3.016 1.00 0.47 H new ATOM 0 HD2 ARG A 10 -6.573 -10.589 3.796 1.00 0.53 H new ATOM 0 HD3 ARG A 10 -7.276 -10.865 2.214 1.00 0.53 H new ATOM 0 HE ARG A 10 -6.242 -13.010 4.077 1.00 0.72 H new ATOM 0 HH11 ARG A 10 -7.867 -12.066 1.091 1.00 0.63 H new ATOM 0 HH12 ARG A 10 -8.457 -13.703 0.786 1.00 0.63 H new ATOM 0 HH21 ARG A 10 -6.994 -15.044 3.637 1.00 1.00 H new ATOM 0 HH22 ARG A 10 -7.972 -15.353 2.199 1.00 1.00 H new ATOM 173 N ARG A 11 -7.702 -8.776 0.278 1.00 0.25 N ATOM 174 CA ARG A 11 -9.131 -8.373 0.369 1.00 0.26 C ATOM 175 C ARG A 11 -9.248 -6.839 0.384 1.00 0.24 C ATOM 176 O ARG A 11 -10.248 -6.313 0.852 1.00 0.32 O ATOM 177 CB ARG A 11 -9.751 -8.953 1.654 1.00 0.36 C ATOM 178 CG ARG A 11 -8.887 -8.593 2.875 1.00 0.41 C ATOM 179 CD ARG A 11 -9.377 -7.284 3.510 1.00 0.41 C ATOM 180 NE ARG A 11 -10.625 -7.544 4.297 1.00 0.50 N ATOM 181 CZ ARG A 11 -11.810 -7.202 3.850 1.00 0.54 C ATOM 182 NH1 ARG A 11 -11.973 -6.712 2.652 1.00 0.51 N ATOM 183 NH2 ARG A 11 -12.845 -7.353 4.617 1.00 0.64 N ATOM 0 H ARG A 11 -7.039 -8.010 0.397 1.00 0.25 H new ATOM 0 HA ARG A 11 -9.665 -8.760 -0.499 1.00 0.26 H new ATOM 0 HB2 ARG A 11 -10.760 -8.563 1.787 1.00 0.36 H new ATOM 0 HB3 ARG A 11 -9.837 -10.036 1.567 1.00 0.36 H new ATOM 0 HG2 ARG A 11 -8.929 -9.398 3.608 1.00 0.41 H new ATOM 0 HG3 ARG A 11 -7.845 -8.490 2.573 1.00 0.41 H new ATOM 0 HD2 ARG A 11 -8.605 -6.872 4.159 1.00 0.41 H new ATOM 0 HD3 ARG A 11 -9.571 -6.542 2.735 1.00 0.41 H new ATOM 0 HE ARG A 11 -10.551 -8.000 5.206 1.00 0.50 H new ATOM 0 HH11 ARG A 11 -11.168 -6.587 2.038 1.00 0.51 H new ATOM 0 HH12 ARG A 11 -12.906 -6.454 2.329 1.00 0.51 H new ATOM 0 HH21 ARG A 11 -12.732 -7.734 5.556 1.00 0.64 H new ATOM 0 HH22 ARG A 11 -13.772 -7.091 4.281 1.00 0.64 H new ATOM 197 N PHE A 12 -8.253 -6.102 -0.112 1.00 0.18 N ATOM 198 CA PHE A 12 -8.364 -4.609 -0.080 1.00 0.22 C ATOM 199 C PHE A 12 -7.072 -3.934 -0.541 1.00 0.18 C ATOM 200 O PHE A 12 -6.055 -4.564 -0.768 1.00 0.14 O ATOM 201 CB PHE A 12 -8.660 -4.136 1.359 1.00 0.29 C ATOM 202 CG PHE A 12 -7.487 -4.415 2.293 1.00 0.29 C ATOM 203 CD1 PHE A 12 -6.945 -5.707 2.400 1.00 0.31 C ATOM 204 CD2 PHE A 12 -6.961 -3.379 3.079 1.00 0.41 C ATOM 205 CE1 PHE A 12 -5.893 -5.958 3.287 1.00 0.39 C ATOM 206 CE2 PHE A 12 -5.905 -3.633 3.960 1.00 0.47 C ATOM 207 CZ PHE A 12 -5.373 -4.922 4.067 1.00 0.44 C ATOM 0 H PHE A 12 -7.396 -6.471 -0.524 1.00 0.18 H new ATOM 0 HA PHE A 12 -9.172 -4.332 -0.757 1.00 0.22 H new ATOM 0 HB2 PHE A 12 -8.876 -3.068 1.354 1.00 0.29 H new ATOM 0 HB3 PHE A 12 -9.551 -4.640 1.732 1.00 0.29 H new ATOM 0 HD1 PHE A 12 -7.342 -6.509 1.795 1.00 0.31 H new ATOM 0 HD2 PHE A 12 -7.372 -2.383 3.004 1.00 0.41 H new ATOM 0 HE1 PHE A 12 -5.482 -6.953 3.369 1.00 0.39 H new ATOM 0 HE2 PHE A 12 -5.499 -2.832 4.559 1.00 0.47 H new ATOM 0 HZ PHE A 12 -4.561 -5.116 4.752 1.00 0.44 H new ATOM 217 N CYS A 13 -7.127 -2.636 -0.625 1.00 0.23 N ATOM 218 CA CYS A 13 -5.935 -1.827 -1.012 1.00 0.23 C ATOM 219 C CYS A 13 -5.181 -1.484 0.262 1.00 0.20 C ATOM 220 O CYS A 13 -5.675 -0.785 1.126 1.00 0.28 O ATOM 221 CB CYS A 13 -6.371 -0.554 -1.742 1.00 0.32 C ATOM 222 SG CYS A 13 -6.074 -0.759 -3.518 1.00 0.38 S ATOM 0 H CYS A 13 -7.966 -2.088 -0.438 1.00 0.23 H new ATOM 0 HA CYS A 13 -5.293 -2.389 -1.690 1.00 0.23 H new ATOM 0 HB2 CYS A 13 -7.427 -0.357 -1.557 1.00 0.32 H new ATOM 0 HB3 CYS A 13 -5.816 0.305 -1.364 1.00 0.32 H new ATOM 227 N VAL A 14 -3.995 -2.005 0.387 1.00 0.16 N ATOM 228 CA VAL A 14 -3.184 -1.765 1.607 1.00 0.19 C ATOM 229 C VAL A 14 -1.995 -0.899 1.235 1.00 0.17 C ATOM 230 O VAL A 14 -1.293 -1.184 0.284 1.00 0.18 O ATOM 231 CB VAL A 14 -2.667 -3.094 2.149 1.00 0.23 C ATOM 232 CG1 VAL A 14 -2.626 -3.048 3.671 1.00 0.34 C ATOM 233 CG2 VAL A 14 -3.559 -4.250 1.682 1.00 0.23 C ATOM 0 H VAL A 14 -3.548 -2.595 -0.315 1.00 0.16 H new ATOM 0 HA VAL A 14 -3.796 -1.274 2.363 1.00 0.19 H new ATOM 0 HB VAL A 14 -1.660 -3.260 1.767 1.00 0.23 H new ATOM 0 HG11 VAL A 14 -2.256 -3.999 4.054 1.00 0.34 H new ATOM 0 HG12 VAL A 14 -1.963 -2.245 3.993 1.00 0.34 H new ATOM 0 HG13 VAL A 14 -3.629 -2.867 4.057 1.00 0.34 H new ATOM 0 HG21 VAL A 14 -3.174 -5.190 2.079 1.00 0.23 H new ATOM 0 HG22 VAL A 14 -4.576 -4.093 2.042 1.00 0.23 H new ATOM 0 HG23 VAL A 14 -3.562 -4.290 0.593 1.00 0.23 H new ATOM 243 N CYS A 15 -1.760 0.147 1.973 1.00 0.20 N ATOM 244 CA CYS A 15 -0.609 1.039 1.654 1.00 0.19 C ATOM 245 C CYS A 15 0.382 1.072 2.817 1.00 0.23 C ATOM 246 O CYS A 15 0.030 1.384 3.939 1.00 0.31 O ATOM 247 CB CYS A 15 -1.114 2.450 1.363 1.00 0.22 C ATOM 248 SG CYS A 15 0.117 3.310 0.353 1.00 0.24 S ATOM 0 H CYS A 15 -2.314 0.425 2.783 1.00 0.20 H new ATOM 0 HA CYS A 15 -0.099 0.649 0.773 1.00 0.19 H new ATOM 0 HB2 CYS A 15 -2.070 2.409 0.840 1.00 0.22 H new ATOM 0 HB3 CYS A 15 -1.283 2.990 2.294 1.00 0.22 H new ATOM 253 N VAL A 16 1.620 0.745 2.550 1.00 0.23 N ATOM 254 CA VAL A 16 2.656 0.743 3.621 1.00 0.28 C ATOM 255 C VAL A 16 3.870 1.576 3.183 1.00 0.28 C ATOM 256 O VAL A 16 4.164 1.692 2.005 1.00 0.37 O ATOM 257 CB VAL A 16 3.098 -0.697 3.887 1.00 0.31 C ATOM 258 CG1 VAL A 16 2.044 -1.413 4.735 1.00 0.39 C ATOM 259 CG2 VAL A 16 3.280 -1.449 2.562 1.00 0.34 C ATOM 0 H VAL A 16 1.959 0.477 1.626 1.00 0.23 H new ATOM 0 HA VAL A 16 2.236 1.178 4.528 1.00 0.28 H new ATOM 0 HB VAL A 16 4.048 -0.679 4.422 1.00 0.31 H new ATOM 0 HG11 VAL A 16 2.363 -2.438 4.922 1.00 0.39 H new ATOM 0 HG12 VAL A 16 1.925 -0.891 5.684 1.00 0.39 H new ATOM 0 HG13 VAL A 16 1.093 -1.420 4.203 1.00 0.39 H new ATOM 0 HG21 VAL A 16 3.595 -2.473 2.765 1.00 0.34 H new ATOM 0 HG22 VAL A 16 2.336 -1.461 2.018 1.00 0.34 H new ATOM 0 HG23 VAL A 16 4.039 -0.948 1.961 1.00 0.34 H new ATOM 269 N GLY A 17 4.580 2.146 4.132 1.00 0.26 N ATOM 270 CA GLY A 17 5.791 2.967 3.795 1.00 0.29 C ATOM 271 C GLY A 17 7.005 2.468 4.594 1.00 0.22 C ATOM 272 O GLY A 17 7.955 3.206 4.810 1.00 0.25 O ATOM 0 H GLY A 17 4.372 2.078 5.128 1.00 0.26 H new ATOM 0 HA2 GLY A 17 5.998 2.903 2.727 1.00 0.29 H new ATOM 0 HA3 GLY A 17 5.603 4.017 4.021 1.00 0.29 H new ATOM 276 N ARG A 18 6.977 1.222 5.029 1.00 0.45 N ATOM 277 CA ARG A 18 8.109 0.629 5.821 1.00 0.67 C ATOM 278 C ARG A 18 8.190 1.263 7.223 1.00 0.81 C ATOM 279 O ARG A 18 8.236 0.560 8.216 1.00 1.12 O ATOM 280 CB ARG A 18 9.438 0.821 5.074 1.00 0.64 C ATOM 281 CG ARG A 18 10.592 0.238 5.902 1.00 0.86 C ATOM 282 CD ARG A 18 10.374 -1.263 6.131 1.00 1.20 C ATOM 283 NE ARG A 18 9.696 -1.475 7.452 1.00 1.34 N ATOM 284 CZ ARG A 18 9.682 -2.649 8.029 1.00 1.71 C ATOM 285 NH1 ARG A 18 10.157 -3.698 7.424 1.00 1.95 N ATOM 286 NH2 ARG A 18 9.193 -2.765 9.225 1.00 1.93 N ATOM 0 H ARG A 18 6.201 0.581 4.864 1.00 0.45 H new ATOM 0 HA ARG A 18 7.920 -0.438 5.939 1.00 0.67 H new ATOM 0 HB2 ARG A 18 9.393 0.331 4.102 1.00 0.64 H new ATOM 0 HB3 ARG A 18 9.611 1.881 4.889 1.00 0.64 H new ATOM 0 HG2 ARG A 18 11.538 0.401 5.386 1.00 0.86 H new ATOM 0 HG3 ARG A 18 10.659 0.754 6.860 1.00 0.86 H new ATOM 0 HD2 ARG A 18 9.767 -1.680 5.328 1.00 1.20 H new ATOM 0 HD3 ARG A 18 11.330 -1.787 6.113 1.00 1.20 H new ATOM 0 HE ARG A 18 9.236 -0.688 7.910 1.00 1.34 H new ATOM 0 HH11 ARG A 18 10.548 -3.612 6.486 1.00 1.95 H new ATOM 0 HH12 ARG A 18 10.139 -4.606 7.888 1.00 1.95 H new ATOM 0 HH21 ARG A 18 8.824 -1.945 9.707 1.00 1.93 H new ATOM 0 HH22 ARG A 18 9.178 -3.676 9.683 1.00 1.93 H new