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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N ARG A 4 6.700 4.426 -0.002 1.00 0.25 N ATOM 42 CA ARG A 4 5.222 4.281 0.131 1.00 0.22 C ATOM 43 C ARG A 4 4.654 3.403 -0.991 1.00 0.24 C ATOM 44 O ARG A 4 4.901 3.623 -2.167 1.00 0.30 O ATOM 45 CB ARG A 4 4.567 5.663 0.086 1.00 0.28 C ATOM 46 CG ARG A 4 4.940 6.443 1.349 1.00 0.30 C ATOM 47 CD ARG A 4 3.710 6.591 2.247 1.00 0.33 C ATOM 48 NE ARG A 4 3.103 5.245 2.495 1.00 0.28 N ATOM 49 CZ ARG A 4 2.057 5.113 3.263 1.00 0.31 C ATOM 50 NH1 ARG A 4 1.577 6.125 3.921 1.00 0.40 N ATOM 51 NH2 ARG A 4 1.479 3.961 3.352 1.00 0.32 N ATOM 0 HA ARG A 4 5.006 3.801 1.085 1.00 0.22 H new ATOM 0 HB2 ARG A 4 4.897 6.205 -0.800 1.00 0.28 H new ATOM 0 HB3 ARG A 4 3.484 5.562 0.014 1.00 0.28 H new ATOM 0 HG2 ARG A 4 5.734 5.925 1.887 1.00 0.30 H new ATOM 0 HG3 ARG A 4 5.326 7.426 1.080 1.00 0.30 H new ATOM 0 HD2 ARG A 4 3.992 7.054 3.193 1.00 0.33 H new ATOM 0 HD3 ARG A 4 2.980 7.249 1.775 1.00 0.33 H new ATOM 0 HE ARG A 4 3.513 4.420 2.057 1.00 0.28 H new ATOM 0 HH11 ARG A 4 2.019 7.041 3.842 1.00 0.40 H new ATOM 0 HH12 ARG A 4 0.758 6.004 4.517 1.00 0.40 H new ATOM 0 HH21 ARG A 4 1.841 3.167 2.825 1.00 0.32 H new ATOM 0 HH22 ARG A 4 0.660 3.846 3.949 1.00 0.32 H new ATOM 65 N LEU A 5 3.883 2.414 -0.622 1.00 0.34 N ATOM 66 CA LEU A 5 3.267 1.488 -1.628 1.00 0.40 C ATOM 67 C LEU A 5 1.874 1.075 -1.149 1.00 0.33 C ATOM 68 O LEU A 5 1.644 0.921 0.032 1.00 0.29 O ATOM 69 CB LEU A 5 4.130 0.236 -1.754 1.00 0.46 C ATOM 70 CG LEU A 5 4.319 -0.350 -0.360 1.00 0.39 C ATOM 71 CD1 LEU A 5 4.163 -1.864 -0.413 1.00 0.48 C ATOM 72 CD2 LEU A 5 5.713 -0.001 0.162 1.00 0.47 C ATOM 0 H LEU A 5 3.648 2.203 0.348 1.00 0.34 H new ATOM 0 HA LEU A 5 3.197 1.993 -2.591 1.00 0.40 H new ATOM 0 HB2 LEU A 5 3.653 -0.491 -2.411 1.00 0.46 H new ATOM 0 HB3 LEU A 5 5.095 0.482 -2.198 1.00 0.46 H new ATOM 0 HG LEU A 5 3.566 0.069 0.308 1.00 0.39 H new ATOM 0 HD11 LEU A 5 4.299 -2.279 0.586 1.00 0.48 H new ATOM 0 HD12 LEU A 5 3.167 -2.115 -0.778 1.00 0.48 H new ATOM 0 HD13 LEU A 5 4.912 -2.284 -1.085 1.00 0.48 H new ATOM 0 HD21 LEU A 5 5.844 -0.422 1.159 1.00 0.47 H new ATOM 0 HD22 LEU A 5 6.467 -0.414 -0.508 1.00 0.47 H new ATOM 0 HD23 LEU A 5 5.824 1.082 0.208 1.00 0.47 H new ATOM 84 N CYS A 6 0.957 0.874 -2.055 1.00 0.38 N ATOM 85 CA CYS A 6 -0.426 0.447 -1.662 1.00 0.34 C ATOM 86 C CYS A 6 -0.996 -0.484 -2.737 1.00 0.39 C ATOM 87 O CYS A 6 -1.099 -0.120 -3.895 1.00 0.51 O ATOM 88 CB CYS A 6 -1.349 1.667 -1.497 1.00 0.44 C ATOM 89 SG CYS A 6 -0.377 3.193 -1.337 1.00 0.51 S ATOM 0 H CYS A 6 1.102 0.987 -3.058 1.00 0.38 H new ATOM 0 HA CYS A 6 -0.371 -0.077 -0.708 1.00 0.34 H new ATOM 0 HB2 CYS A 6 -2.016 1.743 -2.356 1.00 0.44 H new ATOM 0 HB3 CYS A 6 -1.978 1.537 -0.616 1.00 0.44 H new ATOM 94 N TYR A 7 -1.355 -1.686 -2.362 1.00 0.32 N ATOM 95 CA TYR A 7 -1.905 -2.655 -3.366 1.00 0.39 C ATOM 96 C TYR A 7 -3.283 -3.174 -2.953 1.00 0.31 C ATOM 97 O TYR A 7 -3.545 -3.440 -1.794 1.00 0.22 O ATOM 98 CB TYR A 7 -0.974 -3.868 -3.527 1.00 0.44 C ATOM 99 CG TYR A 7 -0.091 -4.044 -2.321 1.00 0.39 C ATOM 100 CD1 TYR A 7 -0.657 -4.347 -1.083 1.00 0.33 C ATOM 101 CD2 TYR A 7 1.293 -3.917 -2.447 1.00 0.50 C ATOM 102 CE1 TYR A 7 0.160 -4.517 0.035 1.00 0.37 C ATOM 103 CE2 TYR A 7 2.113 -4.094 -1.333 1.00 0.50 C ATOM 104 CZ TYR A 7 1.547 -4.393 -0.088 1.00 0.43 C ATOM 105 OH TYR A 7 2.355 -4.579 1.012 1.00 0.51 O ATOM 0 H TYR A 7 -1.292 -2.040 -1.407 1.00 0.32 H new ATOM 0 HA TYR A 7 -1.985 -2.111 -4.307 1.00 0.39 H new ATOM 0 HB2 TYR A 7 -1.569 -4.768 -3.679 1.00 0.44 H new ATOM 0 HB3 TYR A 7 -0.357 -3.740 -4.416 1.00 0.44 H new ATOM 0 HD1 TYR A 7 -1.728 -4.450 -0.990 1.00 0.33 H new ATOM 0 HD2 TYR A 7 1.729 -3.682 -3.407 1.00 0.50 H new ATOM 0 HE1 TYR A 7 -0.279 -4.744 0.995 1.00 0.37 H new ATOM 0 HE2 TYR A 7 3.184 -4.000 -1.431 1.00 0.50 H new ATOM 0 HH TYR A 7 3.292 -4.458 0.754 1.00 0.51 H new ATOM 115 N CYS A 8 -4.136 -3.367 -3.925 1.00 0.39 N ATOM 116 CA CYS A 8 -5.500 -3.927 -3.669 1.00 0.35 C ATOM 117 C CYS A 8 -5.392 -5.442 -3.773 1.00 0.32 C ATOM 118 O CYS A 8 -5.439 -6.014 -4.847 1.00 0.45 O ATOM 119 CB CYS A 8 -6.489 -3.368 -4.696 1.00 0.49 C ATOM 120 SG CYS A 8 -6.422 -1.555 -4.647 1.00 0.61 S ATOM 0 H CYS A 8 -3.943 -3.157 -4.904 1.00 0.39 H new ATOM 0 HA CYS A 8 -5.866 -3.649 -2.681 1.00 0.35 H new ATOM 0 HB2 CYS A 8 -6.240 -3.728 -5.694 1.00 0.49 H new ATOM 0 HB3 CYS A 8 -7.499 -3.714 -4.475 1.00 0.49 H new ATOM 125 N ARG A 9 -5.201 -6.088 -2.649 1.00 0.23 N ATOM 126 CA ARG A 9 -5.031 -7.563 -2.652 1.00 0.32 C ATOM 127 C ARG A 9 -6.383 -8.261 -2.520 1.00 0.27 C ATOM 128 O ARG A 9 -6.976 -8.314 -1.455 1.00 0.25 O ATOM 129 CB ARG A 9 -4.104 -7.974 -1.499 1.00 0.39 C ATOM 130 CG ARG A 9 -2.665 -8.086 -2.019 1.00 0.60 C ATOM 131 CD ARG A 9 -1.677 -7.902 -0.864 1.00 0.64 C ATOM 132 NE ARG A 9 -0.277 -7.999 -1.391 1.00 0.81 N ATOM 133 CZ ARG A 9 0.753 -7.654 -0.657 1.00 0.90 C ATOM 134 NH1 ARG A 9 0.601 -7.325 0.592 1.00 1.09 N ATOM 135 NH2 ARG A 9 1.940 -7.645 -1.180 1.00 1.12 N ATOM 0 H ARG A 9 -5.156 -5.650 -1.729 1.00 0.23 H new ATOM 0 HA ARG A 9 -4.584 -7.866 -3.599 1.00 0.32 H new ATOM 0 HB2 ARG A 9 -4.156 -7.239 -0.696 1.00 0.39 H new ATOM 0 HB3 ARG A 9 -4.427 -8.927 -1.080 1.00 0.39 H new ATOM 0 HG2 ARG A 9 -2.513 -9.058 -2.487 1.00 0.60 H new ATOM 0 HG3 ARG A 9 -2.486 -7.332 -2.785 1.00 0.60 H new ATOM 0 HD2 ARG A 9 -1.833 -6.934 -0.388 1.00 0.64 H new ATOM 0 HD3 ARG A 9 -1.845 -8.663 -0.102 1.00 0.64 H new ATOM 0 HE ARG A 9 -0.123 -8.340 -2.340 1.00 0.81 H new ATOM 0 HH11 ARG A 9 -0.328 -7.333 1.012 1.00 1.09 H new ATOM 0 HH12 ARG A 9 1.411 -7.059 1.151 1.00 1.09 H new ATOM 0 HH21 ARG A 9 2.068 -7.905 -2.158 1.00 1.12 H new ATOM 0 HH22 ARG A 9 2.745 -7.377 -0.613 1.00 1.12 H new ATOM 149 N ARG A 10 -6.850 -8.799 -3.619 1.00 0.35 N ATOM 150 CA ARG A 10 -8.149 -9.551 -3.682 1.00 0.34 C ATOM 151 C ARG A 10 -9.339 -8.704 -3.245 1.00 0.19 C ATOM 152 O ARG A 10 -10.322 -8.594 -3.959 1.00 0.26 O ATOM 153 CB ARG A 10 -8.060 -10.806 -2.803 1.00 0.44 C ATOM 154 CG ARG A 10 -8.639 -12.008 -3.564 1.00 0.58 C ATOM 155 CD ARG A 10 -10.170 -11.933 -3.566 1.00 0.48 C ATOM 156 NE ARG A 10 -10.624 -11.024 -4.669 1.00 0.43 N ATOM 157 CZ ARG A 10 -10.769 -11.455 -5.892 1.00 0.62 C ATOM 158 NH1 ARG A 10 -10.427 -12.666 -6.220 1.00 0.79 N ATOM 159 NH2 ARG A 10 -11.253 -10.659 -6.794 1.00 0.76 N ATOM 0 H ARG A 10 -6.365 -8.746 -4.515 1.00 0.35 H new ATOM 0 HA ARG A 10 -8.313 -9.827 -4.724 1.00 0.34 H new ATOM 0 HB2 ARG A 10 -7.022 -11.000 -2.532 1.00 0.44 H new ATOM 0 HB3 ARG A 10 -8.609 -10.652 -1.874 1.00 0.44 H new ATOM 0 HG2 ARG A 10 -8.265 -12.016 -4.588 1.00 0.58 H new ATOM 0 HG3 ARG A 10 -8.312 -12.937 -3.097 1.00 0.58 H new ATOM 0 HD2 ARG A 10 -10.593 -12.928 -3.703 1.00 0.48 H new ATOM 0 HD3 ARG A 10 -10.528 -11.564 -2.605 1.00 0.48 H new ATOM 0 HE ARG A 10 -10.824 -10.046 -4.458 1.00 0.43 H new ATOM 0 HH11 ARG A 10 -10.039 -13.295 -5.517 1.00 0.79 H new ATOM 0 HH12 ARG A 10 -10.547 -12.987 -7.181 1.00 0.79 H new ATOM 0 HH21 ARG A 10 -11.516 -9.706 -6.545 1.00 0.76 H new ATOM 0 HH22 ARG A 10 -11.370 -10.986 -7.753 1.00 0.76 H new ATOM 173 N ARG A 11 -9.276 -8.148 -2.080 1.00 0.14 N ATOM 174 CA ARG A 11 -10.419 -7.342 -1.576 1.00 0.28 C ATOM 175 C ARG A 11 -9.943 -6.129 -0.768 1.00 0.35 C ATOM 176 O ARG A 11 -10.751 -5.474 -0.132 1.00 0.50 O ATOM 177 CB ARG A 11 -11.293 -8.235 -0.684 1.00 0.40 C ATOM 178 CG ARG A 11 -10.484 -8.723 0.525 1.00 0.47 C ATOM 179 CD ARG A 11 -10.960 -7.998 1.785 1.00 0.66 C ATOM 180 NE ARG A 11 -9.806 -7.820 2.722 1.00 0.71 N ATOM 181 CZ ARG A 11 -9.950 -7.185 3.854 1.00 0.87 C ATOM 182 NH1 ARG A 11 -11.118 -6.762 4.238 1.00 1.01 N ATOM 183 NH2 ARG A 11 -8.914 -6.968 4.604 1.00 1.00 N ATOM 0 H ARG A 11 -8.479 -8.214 -1.446 1.00 0.14 H new ATOM 0 HA ARG A 11 -10.986 -6.972 -2.431 1.00 0.28 H new ATOM 0 HB2 ARG A 11 -12.168 -7.680 -0.346 1.00 0.40 H new ATOM 0 HB3 ARG A 11 -11.658 -9.088 -1.256 1.00 0.40 H new ATOM 0 HG2 ARG A 11 -10.604 -9.800 0.645 1.00 0.47 H new ATOM 0 HG3 ARG A 11 -9.422 -8.536 0.365 1.00 0.47 H new ATOM 0 HD2 ARG A 11 -11.382 -7.028 1.522 1.00 0.66 H new ATOM 0 HD3 ARG A 11 -11.752 -8.570 2.270 1.00 0.66 H new ATOM 0 HE ARG A 11 -8.893 -8.201 2.472 1.00 0.71 H new ATOM 0 HH11 ARG A 11 -11.937 -6.925 3.652 1.00 1.01 H new ATOM 0 HH12 ARG A 11 -11.215 -6.267 5.125 1.00 1.01 H new ATOM 0 HH21 ARG A 11 -7.993 -7.293 4.308 1.00 1.00 H new ATOM 0 HH22 ARG A 11 -9.020 -6.473 5.489 1.00 1.00 H new ATOM 197 N PHE A 12 -8.665 -5.794 -0.766 1.00 0.27 N ATOM 198 CA PHE A 12 -8.271 -4.595 0.041 1.00 0.36 C ATOM 199 C PHE A 12 -7.000 -3.925 -0.470 1.00 0.27 C ATOM 200 O PHE A 12 -5.981 -4.553 -0.704 1.00 0.16 O ATOM 201 CB PHE A 12 -8.111 -4.968 1.531 1.00 0.45 C ATOM 202 CG PHE A 12 -6.921 -5.880 1.761 1.00 0.41 C ATOM 203 CD1 PHE A 12 -6.861 -7.126 1.133 1.00 0.38 C ATOM 204 CD2 PHE A 12 -5.893 -5.492 2.635 1.00 0.49 C ATOM 205 CE1 PHE A 12 -5.782 -7.981 1.362 1.00 0.47 C ATOM 206 CE2 PHE A 12 -4.815 -6.353 2.868 1.00 0.53 C ATOM 207 CZ PHE A 12 -4.759 -7.597 2.233 1.00 0.54 C ATOM 0 H PHE A 12 -7.915 -6.275 -1.263 1.00 0.27 H new ATOM 0 HA PHE A 12 -9.080 -3.872 -0.068 1.00 0.36 H new ATOM 0 HB2 PHE A 12 -7.992 -4.060 2.122 1.00 0.45 H new ATOM 0 HB3 PHE A 12 -9.018 -5.460 1.882 1.00 0.45 H new ATOM 0 HD1 PHE A 12 -7.654 -7.430 0.466 1.00 0.38 H new ATOM 0 HD2 PHE A 12 -5.934 -4.531 3.126 1.00 0.49 H new ATOM 0 HE1 PHE A 12 -5.738 -8.939 0.866 1.00 0.47 H new ATOM 0 HE2 PHE A 12 -4.024 -6.056 3.540 1.00 0.53 H new ATOM 0 HZ PHE A 12 -3.926 -8.260 2.415 1.00 0.54 H new ATOM 217 N CYS A 13 -7.067 -2.625 -0.594 1.00 0.38 N ATOM 218 CA CYS A 13 -5.890 -1.821 -1.031 1.00 0.37 C ATOM 219 C CYS A 13 -5.119 -1.478 0.233 1.00 0.35 C ATOM 220 O CYS A 13 -5.577 -0.734 1.080 1.00 0.48 O ATOM 221 CB CYS A 13 -6.359 -0.560 -1.764 1.00 0.53 C ATOM 222 SG CYS A 13 -7.552 -1.033 -3.049 1.00 0.60 S ATOM 0 H CYS A 13 -7.906 -2.077 -0.406 1.00 0.38 H new ATOM 0 HA CYS A 13 -5.256 -2.370 -1.727 1.00 0.37 H new ATOM 0 HB2 CYS A 13 -6.818 0.135 -1.061 1.00 0.53 H new ATOM 0 HB3 CYS A 13 -5.508 -0.046 -2.211 1.00 0.53 H new ATOM 227 N VAL A 14 -3.969 -2.072 0.381 1.00 0.23 N ATOM 228 CA VAL A 14 -3.159 -1.865 1.612 1.00 0.26 C ATOM 229 C VAL A 14 -1.935 -1.038 1.282 1.00 0.20 C ATOM 230 O VAL A 14 -1.148 -1.394 0.426 1.00 0.20 O ATOM 231 CB VAL A 14 -2.725 -3.219 2.190 1.00 0.29 C ATOM 232 CG1 VAL A 14 -3.349 -3.392 3.566 1.00 0.47 C ATOM 233 CG2 VAL A 14 -3.169 -4.368 1.276 1.00 0.24 C ATOM 0 H VAL A 14 -3.551 -2.699 -0.306 1.00 0.23 H new ATOM 0 HA VAL A 14 -3.764 -1.340 2.351 1.00 0.26 H new ATOM 0 HB VAL A 14 -1.638 -3.240 2.265 1.00 0.29 H new ATOM 0 HG11 VAL A 14 -3.046 -4.352 3.985 1.00 0.47 H new ATOM 0 HG12 VAL A 14 -3.014 -2.588 4.221 1.00 0.47 H new ATOM 0 HG13 VAL A 14 -4.435 -3.360 3.480 1.00 0.47 H new ATOM 0 HG21 VAL A 14 -2.851 -5.318 1.705 1.00 0.24 H new ATOM 0 HG22 VAL A 14 -4.255 -4.358 1.181 1.00 0.24 H new ATOM 0 HG23 VAL A 14 -2.717 -4.245 0.292 1.00 0.24 H new ATOM 243 N CYS A 15 -1.781 0.068 1.952 1.00 0.29 N ATOM 244 CA CYS A 15 -0.620 0.956 1.687 1.00 0.27 C ATOM 245 C CYS A 15 0.397 0.876 2.832 1.00 0.28 C ATOM 246 O CYS A 15 0.039 0.851 3.995 1.00 0.42 O ATOM 247 CB CYS A 15 -1.126 2.383 1.527 1.00 0.40 C ATOM 248 SG CYS A 15 0.106 3.361 0.626 1.00 0.44 S ATOM 0 H CYS A 15 -2.417 0.397 2.679 1.00 0.29 H new ATOM 0 HA CYS A 15 -0.118 0.636 0.774 1.00 0.27 H new ATOM 0 HB2 CYS A 15 -2.074 2.386 0.989 1.00 0.40 H new ATOM 0 HB3 CYS A 15 -1.314 2.826 2.505 1.00 0.40 H new ATOM 253 N VAL A 16 1.666 0.833 2.498 1.00 0.22 N ATOM 254 CA VAL A 16 2.743 0.746 3.540 1.00 0.29 C ATOM 255 C VAL A 16 3.764 1.882 3.336 1.00 0.23 C ATOM 256 O VAL A 16 3.731 2.587 2.335 1.00 0.29 O ATOM 257 CB VAL A 16 3.458 -0.613 3.423 1.00 0.41 C ATOM 258 CG1 VAL A 16 3.969 -1.047 4.797 1.00 0.66 C ATOM 259 CG2 VAL A 16 2.484 -1.677 2.905 1.00 0.44 C ATOM 0 H VAL A 16 2.006 0.855 1.537 1.00 0.22 H new ATOM 0 HA VAL A 16 2.294 0.842 4.529 1.00 0.29 H new ATOM 0 HB VAL A 16 4.292 -0.509 2.729 1.00 0.41 H new ATOM 0 HG11 VAL A 16 4.474 -2.009 4.710 1.00 0.66 H new ATOM 0 HG12 VAL A 16 4.669 -0.303 5.177 1.00 0.66 H new ATOM 0 HG13 VAL A 16 3.129 -1.139 5.485 1.00 0.66 H new ATOM 0 HG21 VAL A 16 2.999 -2.634 2.826 1.00 0.44 H new ATOM 0 HG22 VAL A 16 1.647 -1.772 3.597 1.00 0.44 H new ATOM 0 HG23 VAL A 16 2.112 -1.383 1.924 1.00 0.44 H new ATOM 269 N GLY A 17 4.661 2.070 4.280 1.00 0.23 N ATOM 270 CA GLY A 17 5.686 3.160 4.159 1.00 0.25 C ATOM 271 C GLY A 17 7.058 2.636 4.597 1.00 0.38 C ATOM 272 O GLY A 17 7.529 2.946 5.681 1.00 0.55 O ATOM 0 H GLY A 17 4.727 1.513 5.132 1.00 0.23 H new ATOM 0 HA2 GLY A 17 5.734 3.514 3.129 1.00 0.25 H new ATOM 0 HA3 GLY A 17 5.398 4.012 4.775 1.00 0.25 H new ATOM 276 N ARG A 18 7.696 1.851 3.757 1.00 0.47 N ATOM 277 CA ARG A 18 9.048 1.274 4.081 1.00 0.69 C ATOM 278 C ARG A 18 8.906 0.180 5.149 1.00 0.92 C ATOM 279 O ARG A 18 9.227 -0.964 4.910 1.00 1.15 O ATOM 280 CB ARG A 18 10.002 2.371 4.585 1.00 0.67 C ATOM 281 CG ARG A 18 9.926 3.598 3.667 1.00 0.53 C ATOM 282 CD ARG A 18 10.167 4.870 4.485 1.00 0.64 C ATOM 283 NE ARG A 18 9.190 4.932 5.618 1.00 0.67 N ATOM 284 CZ ARG A 18 9.185 5.941 6.447 1.00 0.84 C ATOM 285 NH1 ARG A 18 9.948 6.973 6.242 1.00 0.98 N ATOM 286 NH2 ARG A 18 8.426 5.902 7.498 1.00 0.94 N ATOM 0 H ARG A 18 7.331 1.580 2.844 1.00 0.47 H new ATOM 0 HA ARG A 18 9.465 0.842 3.171 1.00 0.69 H new ATOM 0 HB2 ARG A 18 9.738 2.653 5.604 1.00 0.67 H new ATOM 0 HB3 ARG A 18 11.023 1.991 4.613 1.00 0.67 H new ATOM 0 HG2 ARG A 18 10.670 3.518 2.874 1.00 0.53 H new ATOM 0 HG3 ARG A 18 8.950 3.644 3.185 1.00 0.53 H new ATOM 0 HD2 ARG A 18 11.187 4.879 4.870 1.00 0.64 H new ATOM 0 HD3 ARG A 18 10.059 5.749 3.850 1.00 0.64 H new ATOM 0 HE ARG A 18 8.518 4.175 5.744 1.00 0.67 H new ATOM 0 HH11 ARG A 18 10.560 7.001 5.426 1.00 0.98 H new ATOM 0 HH12 ARG A 18 9.935 7.755 6.897 1.00 0.98 H new ATOM 0 HH21 ARG A 18 7.838 5.087 7.673 1.00 0.94 H new ATOM 0 HH22 ARG A 18 8.417 6.686 8.150 1.00 0.94 H new