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= -0.567 USER MOD ----------------------------------------------------------------- ATOM 41 N ARG A 4 6.768 4.676 -0.066 1.00 0.28 N ATOM 42 CA ARG A 4 5.332 4.361 0.224 1.00 0.24 C ATOM 43 C ARG A 4 4.720 3.498 -0.891 1.00 0.23 C ATOM 44 O ARG A 4 5.037 3.656 -2.057 1.00 0.26 O ATOM 45 CB ARG A 4 4.538 5.672 0.334 1.00 0.28 C ATOM 46 CG ARG A 4 5.038 6.498 1.528 1.00 0.31 C ATOM 47 CD ARG A 4 4.952 5.670 2.814 1.00 0.29 C ATOM 48 NE ARG A 4 3.738 4.791 2.769 1.00 0.26 N ATOM 49 CZ ARG A 4 2.578 5.212 3.200 1.00 0.33 C ATOM 50 NH1 ARG A 4 2.412 6.445 3.575 1.00 0.42 N ATOM 51 NH2 ARG A 4 1.583 4.386 3.254 1.00 0.39 N ATOM 0 HA ARG A 4 5.284 3.806 1.161 1.00 0.24 H new ATOM 0 HB2 ARG A 4 4.644 6.248 -0.585 1.00 0.28 H new ATOM 0 HB3 ARG A 4 3.477 5.454 0.453 1.00 0.28 H new ATOM 0 HG2 ARG A 4 6.068 6.812 1.357 1.00 0.31 H new ATOM 0 HG3 ARG A 4 4.441 7.404 1.629 1.00 0.31 H new ATOM 0 HD2 ARG A 4 5.849 5.062 2.927 1.00 0.29 H new ATOM 0 HD3 ARG A 4 4.903 6.330 3.680 1.00 0.29 H new ATOM 0 HE ARG A 4 3.819 3.846 2.395 1.00 0.26 H new ATOM 0 HH11 ARG A 4 3.193 7.100 3.535 1.00 0.42 H new ATOM 0 HH12 ARG A 4 1.501 6.758 3.909 1.00 0.42 H new ATOM 0 HH21 ARG A 4 1.708 3.417 2.962 1.00 0.39 H new ATOM 0 HH22 ARG A 4 0.674 4.704 3.589 1.00 0.39 H new ATOM 65 N LEU A 5 3.835 2.592 -0.539 1.00 0.25 N ATOM 66 CA LEU A 5 3.187 1.723 -1.574 1.00 0.27 C ATOM 67 C LEU A 5 1.781 1.303 -1.128 1.00 0.23 C ATOM 68 O LEU A 5 1.492 1.163 0.050 1.00 0.24 O ATOM 69 CB LEU A 5 4.044 0.482 -1.841 1.00 0.30 C ATOM 70 CG LEU A 5 4.268 -0.271 -0.542 1.00 0.28 C ATOM 71 CD1 LEU A 5 4.484 -1.753 -0.846 1.00 0.34 C ATOM 72 CD2 LEU A 5 5.504 0.278 0.171 1.00 0.33 C ATOM 0 H LEU A 5 3.534 2.418 0.420 1.00 0.25 H new ATOM 0 HA LEU A 5 3.101 2.299 -2.496 1.00 0.27 H new ATOM 0 HB2 LEU A 5 3.550 -0.164 -2.567 1.00 0.30 H new ATOM 0 HB3 LEU A 5 5.001 0.775 -2.273 1.00 0.30 H new ATOM 0 HG LEU A 5 3.395 -0.146 0.098 1.00 0.28 H new ATOM 0 HD11 LEU A 5 4.645 -2.296 0.085 1.00 0.34 H new ATOM 0 HD12 LEU A 5 3.605 -2.153 -1.351 1.00 0.34 H new ATOM 0 HD13 LEU A 5 5.356 -1.869 -1.489 1.00 0.34 H new ATOM 0 HD21 LEU A 5 5.659 -0.267 1.102 1.00 0.33 H new ATOM 0 HD22 LEU A 5 6.377 0.157 -0.470 1.00 0.33 H new ATOM 0 HD23 LEU A 5 5.358 1.336 0.389 1.00 0.33 H new ATOM 84 N CYS A 6 0.910 1.102 -2.083 1.00 0.25 N ATOM 85 CA CYS A 6 -0.494 0.686 -1.784 1.00 0.23 C ATOM 86 C CYS A 6 -0.887 -0.423 -2.763 1.00 0.25 C ATOM 87 O CYS A 6 -0.820 -0.251 -3.966 1.00 0.31 O ATOM 88 CB CYS A 6 -1.433 1.886 -1.959 1.00 0.26 C ATOM 89 SG CYS A 6 -2.576 1.987 -0.560 1.00 0.26 S ATOM 0 H CYS A 6 1.116 1.211 -3.076 1.00 0.25 H new ATOM 0 HA CYS A 6 -0.570 0.325 -0.758 1.00 0.23 H new ATOM 0 HB2 CYS A 6 -0.852 2.805 -2.031 1.00 0.26 H new ATOM 0 HB3 CYS A 6 -1.992 1.788 -2.890 1.00 0.26 H new ATOM 94 N TYR A 7 -1.261 -1.565 -2.258 1.00 0.23 N ATOM 95 CA TYR A 7 -1.622 -2.710 -3.159 1.00 0.26 C ATOM 96 C TYR A 7 -3.006 -3.269 -2.817 1.00 0.21 C ATOM 97 O TYR A 7 -3.360 -3.418 -1.661 1.00 0.18 O ATOM 98 CB TYR A 7 -0.584 -3.832 -3.002 1.00 0.29 C ATOM 99 CG TYR A 7 0.013 -3.779 -1.620 1.00 0.26 C ATOM 100 CD1 TYR A 7 1.142 -2.992 -1.379 1.00 0.29 C ATOM 101 CD2 TYR A 7 -0.575 -4.498 -0.579 1.00 0.30 C ATOM 102 CE1 TYR A 7 1.685 -2.928 -0.095 1.00 0.28 C ATOM 103 CE2 TYR A 7 -0.032 -4.434 0.706 1.00 0.32 C ATOM 104 CZ TYR A 7 1.098 -3.649 0.950 1.00 0.28 C ATOM 105 OH TYR A 7 1.634 -3.589 2.218 1.00 0.33 O ATOM 0 H TYR A 7 -1.334 -1.761 -1.260 1.00 0.23 H new ATOM 0 HA TYR A 7 -1.636 -2.342 -4.185 1.00 0.26 H new ATOM 0 HB2 TYR A 7 -1.053 -4.801 -3.169 1.00 0.29 H new ATOM 0 HB3 TYR A 7 0.200 -3.724 -3.752 1.00 0.29 H new ATOM 0 HD1 TYR A 7 1.594 -2.434 -2.186 1.00 0.29 H new ATOM 0 HD2 TYR A 7 -1.449 -5.104 -0.767 1.00 0.30 H new ATOM 0 HE1 TYR A 7 2.559 -2.321 0.092 1.00 0.28 H new ATOM 0 HE2 TYR A 7 -0.486 -4.992 1.512 1.00 0.32 H new ATOM 0 HH TYR A 7 1.104 -4.148 2.824 1.00 0.33 H new ATOM 115 N CYS A 8 -3.766 -3.615 -3.827 1.00 0.22 N ATOM 116 CA CYS A 8 -5.124 -4.210 -3.605 1.00 0.20 C ATOM 117 C CYS A 8 -4.960 -5.721 -3.497 1.00 0.20 C ATOM 118 O CYS A 8 -4.789 -6.416 -4.481 1.00 0.27 O ATOM 119 CB CYS A 8 -6.060 -3.835 -4.760 1.00 0.25 C ATOM 120 SG CYS A 8 -7.128 -2.465 -4.231 1.00 0.31 S ATOM 0 H CYS A 8 -3.502 -3.510 -4.807 1.00 0.22 H new ATOM 0 HA CYS A 8 -5.569 -3.823 -2.688 1.00 0.20 H new ATOM 0 HB2 CYS A 8 -5.480 -3.544 -5.636 1.00 0.25 H new ATOM 0 HB3 CYS A 8 -6.665 -4.694 -5.049 1.00 0.25 H new ATOM 125 N ARG A 9 -4.977 -6.222 -2.288 1.00 0.16 N ATOM 126 CA ARG A 9 -4.783 -7.678 -2.072 1.00 0.19 C ATOM 127 C ARG A 9 -6.130 -8.395 -1.984 1.00 0.18 C ATOM 128 O ARG A 9 -6.856 -8.273 -1.012 1.00 0.19 O ATOM 129 CB ARG A 9 -3.986 -7.895 -0.780 1.00 0.21 C ATOM 130 CG ARG A 9 -2.490 -7.755 -1.074 1.00 0.43 C ATOM 131 CD ARG A 9 -1.681 -8.207 0.145 1.00 0.39 C ATOM 132 NE ARG A 9 -0.255 -7.786 -0.029 1.00 0.45 N ATOM 133 CZ ARG A 9 0.673 -8.152 0.820 1.00 0.48 C ATOM 134 NH1 ARG A 9 0.408 -8.982 1.787 1.00 0.53 N ATOM 135 NH2 ARG A 9 1.873 -7.675 0.699 1.00 0.73 N ATOM 0 H ARG A 9 -5.118 -5.676 -1.438 1.00 0.16 H new ATOM 0 HA ARG A 9 -4.232 -8.092 -2.916 1.00 0.19 H new ATOM 0 HB2 ARG A 9 -4.289 -7.168 -0.027 1.00 0.21 H new ATOM 0 HB3 ARG A 9 -4.196 -8.884 -0.372 1.00 0.21 H new ATOM 0 HG2 ARG A 9 -2.222 -8.356 -1.943 1.00 0.43 H new ATOM 0 HG3 ARG A 9 -2.252 -6.719 -1.317 1.00 0.43 H new ATOM 0 HD2 ARG A 9 -2.094 -7.769 1.054 1.00 0.39 H new ATOM 0 HD3 ARG A 9 -1.742 -9.290 0.257 1.00 0.39 H new ATOM 0 HE ARG A 9 -0.001 -7.202 -0.825 1.00 0.45 H new ATOM 0 HH11 ARG A 9 -0.534 -9.358 1.893 1.00 0.53 H new ATOM 0 HH12 ARG A 9 1.143 -9.256 2.439 1.00 0.53 H new ATOM 0 HH21 ARG A 9 2.088 -7.020 -0.053 1.00 0.73 H new ATOM 0 HH22 ARG A 9 2.602 -7.955 1.356 1.00 0.73 H new ATOM 149 N ARG A 10 -6.447 -9.143 -3.011 1.00 0.23 N ATOM 150 CA ARG A 10 -7.720 -9.935 -3.079 1.00 0.27 C ATOM 151 C ARG A 10 -8.953 -9.043 -2.991 1.00 0.21 C ATOM 152 O ARG A 10 -9.804 -9.058 -3.866 1.00 0.26 O ATOM 153 CB ARG A 10 -7.749 -10.967 -1.942 1.00 0.35 C ATOM 154 CG ARG A 10 -8.518 -12.216 -2.399 1.00 0.57 C ATOM 155 CD ARG A 10 -10.023 -12.004 -2.195 1.00 0.63 C ATOM 156 NE ARG A 10 -10.632 -11.472 -3.460 1.00 0.50 N ATOM 157 CZ ARG A 10 -11.115 -12.269 -4.375 1.00 0.50 C ATOM 158 NH1 ARG A 10 -10.979 -13.559 -4.283 1.00 0.66 N ATOM 159 NH2 ARG A 10 -11.748 -11.763 -5.390 1.00 0.70 N ATOM 0 H ARG A 10 -5.855 -9.242 -3.836 1.00 0.23 H new ATOM 0 HA ARG A 10 -7.743 -10.440 -4.045 1.00 0.27 H new ATOM 0 HB2 ARG A 10 -6.732 -11.238 -1.657 1.00 0.35 H new ATOM 0 HB3 ARG A 10 -8.224 -10.538 -1.060 1.00 0.35 H new ATOM 0 HG2 ARG A 10 -8.309 -12.418 -3.449 1.00 0.57 H new ATOM 0 HG3 ARG A 10 -8.184 -13.086 -1.834 1.00 0.57 H new ATOM 0 HD2 ARG A 10 -10.499 -12.945 -1.918 1.00 0.63 H new ATOM 0 HD3 ARG A 10 -10.195 -11.306 -1.375 1.00 0.63 H new ATOM 0 HE ARG A 10 -10.669 -10.464 -3.608 1.00 0.50 H new ATOM 0 HH11 ARG A 10 -10.488 -13.965 -3.486 1.00 0.66 H new ATOM 0 HH12 ARG A 10 -11.363 -14.165 -5.008 1.00 0.66 H new ATOM 0 HH21 ARG A 10 -11.864 -10.752 -5.467 1.00 0.70 H new ATOM 0 HH22 ARG A 10 -12.129 -12.376 -6.110 1.00 0.70 H new ATOM 173 N ARG A 11 -9.079 -8.309 -1.934 1.00 0.19 N ATOM 174 CA ARG A 11 -10.270 -7.447 -1.758 1.00 0.26 C ATOM 175 C ARG A 11 -9.915 -6.149 -1.011 1.00 0.22 C ATOM 176 O ARG A 11 -10.804 -5.444 -0.555 1.00 0.27 O ATOM 177 CB ARG A 11 -11.310 -8.246 -0.965 1.00 0.40 C ATOM 178 CG ARG A 11 -12.699 -7.634 -1.148 1.00 0.50 C ATOM 179 CD ARG A 11 -13.309 -7.372 0.226 1.00 0.53 C ATOM 180 NE ARG A 11 -12.801 -6.066 0.746 1.00 0.37 N ATOM 181 CZ ARG A 11 -13.319 -5.510 1.807 1.00 0.43 C ATOM 182 NH1 ARG A 11 -14.225 -6.126 2.508 1.00 0.52 N ATOM 183 NH2 ARG A 11 -12.926 -4.327 2.164 1.00 0.58 N ATOM 0 H ARG A 11 -8.400 -8.267 -1.174 1.00 0.19 H new ATOM 0 HA ARG A 11 -10.663 -7.160 -2.733 1.00 0.26 H new ATOM 0 HB2 ARG A 11 -11.315 -9.283 -1.300 1.00 0.40 H new ATOM 0 HB3 ARG A 11 -11.045 -8.254 0.092 1.00 0.40 H new ATOM 0 HG2 ARG A 11 -12.630 -6.704 -1.713 1.00 0.50 H new ATOM 0 HG3 ARG A 11 -13.336 -8.309 -1.721 1.00 0.50 H new ATOM 0 HD2 ARG A 11 -14.397 -7.352 0.157 1.00 0.53 H new ATOM 0 HD3 ARG A 11 -13.048 -8.177 0.913 1.00 0.53 H new ATOM 0 HE ARG A 11 -12.034 -5.600 0.262 1.00 0.37 H new ATOM 0 HH11 ARG A 11 -14.539 -7.056 2.231 1.00 0.52 H new ATOM 0 HH12 ARG A 11 -14.621 -5.679 3.335 1.00 0.52 H new ATOM 0 HH21 ARG A 11 -12.217 -3.838 1.617 1.00 0.58 H new ATOM 0 HH22 ARG A 11 -13.326 -3.885 2.992 1.00 0.58 H new ATOM 197 N PHE A 12 -8.648 -5.792 -0.878 1.00 0.17 N ATOM 198 CA PHE A 12 -8.357 -4.511 -0.155 1.00 0.17 C ATOM 199 C PHE A 12 -7.030 -3.887 -0.579 1.00 0.13 C ATOM 200 O PHE A 12 -6.006 -4.541 -0.678 1.00 0.13 O ATOM 201 CB PHE A 12 -8.386 -4.726 1.375 1.00 0.22 C ATOM 202 CG PHE A 12 -7.154 -5.461 1.874 1.00 0.22 C ATOM 203 CD1 PHE A 12 -6.854 -6.735 1.389 1.00 0.24 C ATOM 204 CD2 PHE A 12 -6.335 -4.880 2.854 1.00 0.28 C ATOM 205 CE1 PHE A 12 -5.745 -7.433 1.873 1.00 0.29 C ATOM 206 CE2 PHE A 12 -5.221 -5.577 3.335 1.00 0.33 C ATOM 207 CZ PHE A 12 -4.926 -6.854 2.847 1.00 0.32 C ATOM 0 H PHE A 12 -7.840 -6.310 -1.224 1.00 0.17 H new ATOM 0 HA PHE A 12 -9.144 -3.810 -0.431 1.00 0.17 H new ATOM 0 HB2 PHE A 12 -8.458 -3.760 1.875 1.00 0.22 H new ATOM 0 HB3 PHE A 12 -9.278 -5.291 1.644 1.00 0.22 H new ATOM 0 HD1 PHE A 12 -7.483 -7.184 0.635 1.00 0.24 H new ATOM 0 HD2 PHE A 12 -6.564 -3.896 3.237 1.00 0.28 H new ATOM 0 HE1 PHE A 12 -5.520 -8.419 1.495 1.00 0.29 H new ATOM 0 HE2 PHE A 12 -4.587 -5.128 4.085 1.00 0.33 H new ATOM 0 HZ PHE A 12 -4.068 -7.392 3.222 1.00 0.32 H new ATOM 217 N CYS A 13 -7.060 -2.596 -0.790 1.00 0.16 N ATOM 218 CA CYS A 13 -5.828 -1.845 -1.164 1.00 0.16 C ATOM 219 C CYS A 13 -5.153 -1.447 0.136 1.00 0.15 C ATOM 220 O CYS A 13 -5.699 -0.714 0.940 1.00 0.20 O ATOM 221 CB CYS A 13 -6.185 -0.613 -2.003 1.00 0.24 C ATOM 222 SG CYS A 13 -5.850 -0.969 -3.751 1.00 0.32 S ATOM 0 H CYS A 13 -7.901 -2.023 -0.717 1.00 0.16 H new ATOM 0 HA CYS A 13 -5.160 -2.455 -1.772 1.00 0.16 H new ATOM 0 HB2 CYS A 13 -7.235 -0.356 -1.866 1.00 0.24 H new ATOM 0 HB3 CYS A 13 -5.601 0.247 -1.676 1.00 0.24 H new ATOM 227 N VAL A 14 -3.987 -1.977 0.369 1.00 0.14 N ATOM 228 CA VAL A 14 -3.277 -1.704 1.643 1.00 0.15 C ATOM 229 C VAL A 14 -2.146 -0.728 1.399 1.00 0.16 C ATOM 230 O VAL A 14 -1.349 -0.897 0.497 1.00 0.19 O ATOM 231 CB VAL A 14 -2.715 -3.005 2.217 1.00 0.18 C ATOM 232 CG1 VAL A 14 -2.947 -3.034 3.724 1.00 0.28 C ATOM 233 CG2 VAL A 14 -3.392 -4.212 1.566 1.00 0.20 C ATOM 0 H VAL A 14 -3.492 -2.593 -0.276 1.00 0.14 H new ATOM 0 HA VAL A 14 -3.980 -1.273 2.355 1.00 0.15 H new ATOM 0 HB VAL A 14 -1.646 -3.052 2.009 1.00 0.18 H new ATOM 0 HG11 VAL A 14 -2.547 -3.961 4.136 1.00 0.28 H new ATOM 0 HG12 VAL A 14 -2.444 -2.185 4.186 1.00 0.28 H new ATOM 0 HG13 VAL A 14 -4.016 -2.977 3.929 1.00 0.28 H new ATOM 0 HG21 VAL A 14 -2.981 -5.130 1.986 1.00 0.20 H new ATOM 0 HG22 VAL A 14 -4.464 -4.174 1.757 1.00 0.20 H new ATOM 0 HG23 VAL A 14 -3.214 -4.193 0.491 1.00 0.20 H new ATOM 243 N CYS A 15 -2.083 0.291 2.202 1.00 0.17 N ATOM 244 CA CYS A 15 -1.019 1.319 2.046 1.00 0.18 C ATOM 245 C CYS A 15 0.077 1.107 3.090 1.00 0.19 C ATOM 246 O CYS A 15 -0.177 1.082 4.279 1.00 0.27 O ATOM 247 CB CYS A 15 -1.645 2.697 2.219 1.00 0.22 C ATOM 248 SG CYS A 15 -1.828 3.469 0.594 1.00 0.27 S ATOM 0 H CYS A 15 -2.732 0.459 2.971 1.00 0.17 H new ATOM 0 HA CYS A 15 -0.570 1.237 1.056 1.00 0.18 H new ATOM 0 HB2 CYS A 15 -2.616 2.611 2.706 1.00 0.22 H new ATOM 0 HB3 CYS A 15 -1.020 3.317 2.862 1.00 0.22 H new ATOM 253 N VAL A 16 1.295 0.954 2.643 1.00 0.18 N ATOM 254 CA VAL A 16 2.436 0.735 3.586 1.00 0.20 C ATOM 255 C VAL A 16 3.638 1.605 3.159 1.00 0.19 C ATOM 256 O VAL A 16 3.619 2.242 2.113 1.00 0.24 O ATOM 257 CB VAL A 16 2.798 -0.759 3.557 1.00 0.24 C ATOM 258 CG1 VAL A 16 3.291 -1.146 2.165 1.00 0.29 C ATOM 259 CG2 VAL A 16 3.887 -1.067 4.582 1.00 0.33 C ATOM 0 H VAL A 16 1.553 0.971 1.656 1.00 0.18 H new ATOM 0 HA VAL A 16 2.160 1.022 4.601 1.00 0.20 H new ATOM 0 HB VAL A 16 1.906 -1.334 3.804 1.00 0.24 H new ATOM 0 HG11 VAL A 16 3.546 -2.206 2.151 1.00 0.29 H new ATOM 0 HG12 VAL A 16 2.506 -0.952 1.434 1.00 0.29 H new ATOM 0 HG13 VAL A 16 4.173 -0.557 1.915 1.00 0.29 H new ATOM 0 HG21 VAL A 16 4.130 -2.129 4.547 1.00 0.33 H new ATOM 0 HG22 VAL A 16 4.778 -0.483 4.352 1.00 0.33 H new ATOM 0 HG23 VAL A 16 3.531 -0.809 5.579 1.00 0.33 H new ATOM 269 N GLY A 17 4.674 1.659 3.964 1.00 0.25 N ATOM 270 CA GLY A 17 5.870 2.496 3.613 1.00 0.28 C ATOM 271 C GLY A 17 7.156 1.711 3.883 1.00 0.29 C ATOM 272 O GLY A 17 7.611 1.623 5.007 1.00 0.51 O ATOM 0 H GLY A 17 4.744 1.159 4.850 1.00 0.25 H new ATOM 0 HA2 GLY A 17 5.825 2.787 2.563 1.00 0.28 H new ATOM 0 HA3 GLY A 17 5.865 3.415 4.199 1.00 0.28 H new ATOM 276 N ARG A 18 7.746 1.145 2.858 1.00 0.39 N ATOM 277 CA ARG A 18 9.007 0.361 3.045 1.00 0.42 C ATOM 278 C ARG A 18 10.228 1.250 2.733 1.00 0.57 C ATOM 279 O ARG A 18 11.172 0.822 2.093 1.00 0.58 O ATOM 280 CB ARG A 18 8.981 -0.856 2.110 1.00 0.50 C ATOM 281 CG ARG A 18 9.732 -2.022 2.762 1.00 0.52 C ATOM 282 CD ARG A 18 10.792 -2.559 1.796 1.00 0.53 C ATOM 283 NE ARG A 18 11.822 -1.501 1.552 1.00 0.63 N ATOM 284 CZ ARG A 18 13.004 -1.801 1.084 1.00 0.86 C ATOM 285 NH1 ARG A 18 13.288 -3.019 0.722 1.00 0.95 N ATOM 286 NH2 ARG A 18 13.900 -0.871 0.975 1.00 1.08 N ATOM 0 H ARG A 18 7.407 1.193 1.897 1.00 0.39 H new ATOM 0 HA ARG A 18 9.082 0.022 4.078 1.00 0.42 H new ATOM 0 HB2 ARG A 18 7.951 -1.145 1.901 1.00 0.50 H new ATOM 0 HB3 ARG A 18 9.441 -0.603 1.155 1.00 0.50 H new ATOM 0 HG2 ARG A 18 10.204 -1.691 3.687 1.00 0.52 H new ATOM 0 HG3 ARG A 18 9.032 -2.815 3.027 1.00 0.52 H new ATOM 0 HD2 ARG A 18 11.261 -3.450 2.212 1.00 0.53 H new ATOM 0 HD3 ARG A 18 10.327 -2.854 0.855 1.00 0.53 H new ATOM 0 HE ARG A 18 11.597 -0.527 1.755 1.00 0.63 H new ATOM 0 HH11 ARG A 18 12.584 -3.752 0.802 1.00 0.95 H new ATOM 0 HH12 ARG A 18 14.215 -3.240 0.358 1.00 0.95 H new ATOM 0 HH21 ARG A 18 13.679 0.085 1.254 1.00 1.08 H new ATOM 0 HH22 ARG A 18 14.826 -1.095 0.611 1.00 1.08 H new