USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 125 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 1 LYS N :NH3+ 130:sc= 0.0441 (180deg=-0.0166) USER MOD Single : A 1 LYS NZ :NH3+ -164:sc=-0.00952 (180deg=-0.126) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.384 -0.215 -0.470 1.00 50.42 N ATOM 2 CA LYS A 1 1.450 0.046 -1.430 1.00 41.31 C ATOM 3 C LYS A 1 2.524 -1.035 -1.358 1.00 12.22 C ATOM 4 O LYS A 1 2.726 -1.652 -0.312 1.00 63.33 O ATOM 5 CB LYS A 1 2.075 1.419 -1.169 1.00 72.30 C ATOM 6 CG LYS A 1 2.706 1.548 0.206 1.00 11.05 C ATOM 7 CD LYS A 1 3.645 2.741 0.279 1.00 33.34 C ATOM 8 CE LYS A 1 3.748 3.282 1.697 1.00 44.42 C ATOM 9 NZ LYS A 1 2.515 4.011 2.104 1.00 43.44 N ATOM 0 H1 LYS A 1 0.200 0.644 0.086 1.00 50.42 H new ATOM 0 H2 LYS A 1 -0.481 -0.491 -0.978 1.00 50.42 H new ATOM 0 H3 LYS A 1 0.672 -0.985 0.168 1.00 50.42 H new ATOM 0 HA LYS A 1 1.015 0.035 -2.429 1.00 41.31 H new ATOM 0 HB2 LYS A 1 2.833 1.614 -1.927 1.00 72.30 H new ATOM 0 HB3 LYS A 1 1.308 2.185 -1.281 1.00 72.30 H new ATOM 0 HG2 LYS A 1 1.924 1.653 0.958 1.00 11.05 H new ATOM 0 HG3 LYS A 1 3.255 0.637 0.442 1.00 11.05 H new ATOM 0 HD2 LYS A 1 4.634 2.449 -0.073 1.00 33.34 H new ATOM 0 HD3 LYS A 1 3.289 3.527 -0.387 1.00 33.34 H new ATOM 0 HE2 LYS A 1 3.927 2.458 2.388 1.00 44.42 H new ATOM 0 HE3 LYS A 1 4.606 3.951 1.769 1.00 44.42 H new ATOM 0 HZ1 LYS A 1 2.714 4.587 2.947 1.00 43.44 H new ATOM 0 HZ2 LYS A 1 2.205 4.629 1.327 1.00 43.44 H new ATOM 0 HZ3 LYS A 1 1.763 3.326 2.323 1.00 43.44 H new ATOM 23 N TRP A 2 3.209 -1.257 -2.474 1.00 11.25 N ATOM 24 CA TRP A 2 4.263 -2.263 -2.535 1.00 43.23 C ATOM 25 C TRP A 2 5.611 -1.621 -2.847 1.00 54.32 C ATOM 26 O TRP A 2 5.708 -0.403 -3.004 1.00 74.53 O ATOM 27 CB TRP A 2 3.930 -3.317 -3.592 1.00 53.45 C ATOM 28 CG TRP A 2 4.707 -3.151 -4.863 1.00 4.41 C ATOM 29 CD1 TRP A 2 4.553 -2.164 -5.795 1.00 65.41 C ATOM 30 CD2 TRP A 2 5.759 -3.997 -5.341 1.00 13.21 C ATOM 31 NE1 TRP A 2 5.446 -2.347 -6.824 1.00 11.41 N ATOM 32 CE2 TRP A 2 6.197 -3.463 -6.569 1.00 22.23 C ATOM 33 CE3 TRP A 2 6.374 -5.152 -4.851 1.00 13.35 C ATOM 34 CZ2 TRP A 2 7.220 -4.047 -7.311 1.00 25.14 C ATOM 35 CZ3 TRP A 2 7.389 -5.730 -5.588 1.00 60.22 C ATOM 36 CH2 TRP A 2 7.805 -5.177 -6.807 1.00 32.32 C ATOM 0 H TRP A 2 3.054 -0.755 -3.348 1.00 11.25 H new ATOM 0 HA TRP A 2 4.328 -2.745 -1.559 1.00 43.23 H new ATOM 0 HB2 TRP A 2 4.126 -4.307 -3.181 1.00 53.45 H new ATOM 0 HB3 TRP A 2 2.865 -3.271 -3.817 1.00 53.45 H new ATOM 0 HD1 TRP A 2 3.836 -1.359 -5.733 1.00 65.41 H new ATOM 0 HE1 TRP A 2 5.535 -1.748 -7.645 1.00 11.41 H new ATOM 0 HE3 TRP A 2 6.061 -5.585 -3.912 1.00 13.35 H new ATOM 0 HZ2 TRP A 2 7.541 -3.623 -8.251 1.00 25.14 H new ATOM 0 HZ3 TRP A 2 7.870 -6.623 -5.219 1.00 60.22 H new ATOM 0 HH2 TRP A 2 8.603 -5.652 -7.359 1.00 32.32 H new ATOM 47 N PHE A 3 6.648 -2.446 -2.936 1.00 22.20 N ATOM 48 CA PHE A 3 7.991 -1.958 -3.229 1.00 13.14 C ATOM 49 C PHE A 3 8.000 -1.126 -4.508 1.00 1.12 C ATOM 50 O PHE A 3 6.964 -0.936 -5.145 1.00 12.33 O ATOM 51 CB PHE A 3 8.965 -3.130 -3.362 1.00 71.22 C ATOM 52 CG PHE A 3 9.944 -3.228 -2.228 1.00 22.04 C ATOM 53 CD1 PHE A 3 10.771 -2.161 -1.915 1.00 20.24 C ATOM 54 CD2 PHE A 3 10.038 -4.387 -1.474 1.00 63.23 C ATOM 55 CE1 PHE A 3 11.673 -2.248 -0.871 1.00 1.21 C ATOM 56 CE2 PHE A 3 10.938 -4.479 -0.429 1.00 61.53 C ATOM 57 CZ PHE A 3 11.757 -3.409 -0.128 1.00 3.00 C ATOM 0 H PHE A 3 6.585 -3.456 -2.809 1.00 22.20 H new ATOM 0 HA PHE A 3 8.309 -1.323 -2.402 1.00 13.14 H new ATOM 0 HB2 PHE A 3 8.397 -4.059 -3.422 1.00 71.22 H new ATOM 0 HB3 PHE A 3 9.514 -3.031 -4.298 1.00 71.22 H new ATOM 0 HD1 PHE A 3 10.710 -1.251 -2.493 1.00 20.24 H new ATOM 0 HD2 PHE A 3 9.401 -5.228 -1.706 1.00 63.23 H new ATOM 0 HE1 PHE A 3 12.311 -1.409 -0.637 1.00 1.21 H new ATOM 0 HE2 PHE A 3 11.001 -5.387 0.152 1.00 61.53 H new ATOM 0 HZ PHE A 3 12.462 -3.480 0.687 1.00 3.00 H new ATOM 67 N ARG A 4 9.177 -0.632 -4.877 1.00 25.31 N ATOM 68 CA ARG A 4 9.322 0.181 -6.078 1.00 64.33 C ATOM 69 C ARG A 4 8.783 -0.555 -7.301 1.00 70.42 C ATOM 70 O ARG A 4 9.150 -1.702 -7.561 1.00 15.33 O ATOM 71 CB ARG A 4 10.791 0.548 -6.297 1.00 62.34 C ATOM 72 CG ARG A 4 11.239 1.767 -5.508 1.00 55.33 C ATOM 73 CD ARG A 4 12.637 2.210 -5.911 1.00 74.43 C ATOM 74 NE ARG A 4 12.854 3.632 -5.661 1.00 22.21 N ATOM 75 CZ ARG A 4 13.045 4.144 -4.450 1.00 52.12 C ATOM 76 NH1 ARG A 4 13.045 3.354 -3.385 1.00 41.51 N ATOM 77 NH2 ARG A 4 13.236 5.449 -4.303 1.00 63.11 N ATOM 0 H ARG A 4 10.044 -0.781 -4.361 1.00 25.31 H new ATOM 0 HA ARG A 4 8.743 1.094 -5.940 1.00 64.33 H new ATOM 0 HB2 ARG A 4 11.414 -0.302 -6.020 1.00 62.34 H new ATOM 0 HB3 ARG A 4 10.956 0.732 -7.359 1.00 62.34 H new ATOM 0 HG2 ARG A 4 10.537 2.585 -5.670 1.00 55.33 H new ATOM 0 HG3 ARG A 4 11.222 1.538 -4.442 1.00 55.33 H new ATOM 0 HD2 ARG A 4 13.375 1.628 -5.359 1.00 74.43 H new ATOM 0 HD3 ARG A 4 12.793 2.000 -6.969 1.00 74.43 H new ATOM 0 HE ARG A 4 12.859 4.267 -6.459 1.00 22.21 H new ATOM 0 HH11 ARG A 4 12.898 2.351 -3.494 1.00 41.51 H new ATOM 0 HH12 ARG A 4 13.192 3.750 -2.456 1.00 41.51 H new ATOM 0 HH21 ARG A 4 13.236 6.060 -5.120 1.00 63.11 H new ATOM 0 HH22 ARG A 4 13.383 5.841 -3.373 1.00 63.11 H new ATOM 91 N VAL A 5 7.910 0.111 -8.049 1.00 53.34 N ATOM 92 CA VAL A 5 7.320 -0.479 -9.245 1.00 51.22 C ATOM 93 C VAL A 5 8.357 -0.630 -10.352 1.00 41.43 C ATOM 94 O VAL A 5 9.402 0.021 -10.331 1.00 50.44 O ATOM 95 CB VAL A 5 6.146 0.369 -9.769 1.00 13.31 C ATOM 96 CG1 VAL A 5 5.100 0.563 -8.681 1.00 41.33 C ATOM 97 CG2 VAL A 5 6.646 1.710 -10.284 1.00 52.35 C ATOM 0 H VAL A 5 7.595 1.060 -7.848 1.00 53.34 H new ATOM 0 HA VAL A 5 6.949 -1.464 -8.962 1.00 51.22 H new ATOM 0 HB VAL A 5 5.679 -0.162 -10.599 1.00 13.31 H new ATOM 0 HG11 VAL A 5 4.278 1.164 -9.069 1.00 41.33 H new ATOM 0 HG12 VAL A 5 4.720 -0.408 -8.364 1.00 41.33 H new ATOM 0 HG13 VAL A 5 5.551 1.072 -7.829 1.00 41.33 H new ATOM 0 HG21 VAL A 5 5.803 2.296 -10.650 1.00 52.35 H new ATOM 0 HG22 VAL A 5 7.139 2.249 -9.475 1.00 52.35 H new ATOM 0 HG23 VAL A 5 7.355 1.547 -11.096 1.00 52.35 H new ATOM 107 N TYR A 6 8.062 -1.492 -11.319 1.00 15.25 N ATOM 108 CA TYR A 6 8.969 -1.730 -12.434 1.00 64.13 C ATOM 109 C TYR A 6 8.197 -1.897 -13.739 1.00 73.52 C ATOM 110 O TYR A 6 7.004 -2.201 -13.732 1.00 55.45 O ATOM 111 CB TYR A 6 9.821 -2.973 -12.170 1.00 11.12 C ATOM 112 CG TYR A 6 11.082 -3.031 -13.002 1.00 21.12 C ATOM 113 CD1 TYR A 6 12.166 -2.211 -12.714 1.00 61.15 C ATOM 114 CD2 TYR A 6 11.190 -3.907 -14.075 1.00 32.31 C ATOM 115 CE1 TYR A 6 13.320 -2.260 -13.472 1.00 71.55 C ATOM 116 CE2 TYR A 6 12.340 -3.965 -14.838 1.00 4.45 C ATOM 117 CZ TYR A 6 13.402 -3.139 -14.533 1.00 3.13 C ATOM 118 OH TYR A 6 14.550 -3.192 -15.289 1.00 65.23 O ATOM 0 H TYR A 6 7.201 -2.038 -11.352 1.00 15.25 H new ATOM 0 HA TYR A 6 9.623 -0.863 -12.528 1.00 64.13 H new ATOM 0 HB2 TYR A 6 10.091 -3.001 -11.114 1.00 11.12 H new ATOM 0 HB3 TYR A 6 9.223 -3.862 -12.370 1.00 11.12 H new ATOM 0 HD1 TYR A 6 12.105 -1.523 -11.883 1.00 61.15 H new ATOM 0 HD2 TYR A 6 10.360 -4.554 -14.317 1.00 32.31 H new ATOM 0 HE1 TYR A 6 14.153 -1.614 -13.236 1.00 71.55 H new ATOM 0 HE2 TYR A 6 12.407 -4.653 -15.668 1.00 4.45 H new ATOM 0 HH TYR A 6 14.446 -3.863 -15.996 1.00 65.23 H new ATOM 128 N ARG A 7 8.887 -1.698 -14.857 1.00 73.24 N ATOM 129 CA ARG A 7 8.267 -1.826 -16.171 1.00 33.13 C ATOM 130 C ARG A 7 7.851 -3.270 -16.437 1.00 52.23 C ATOM 131 O ARG A 7 8.695 -4.151 -16.592 1.00 31.30 O ATOM 132 CB ARG A 7 9.229 -1.352 -17.261 1.00 43.10 C ATOM 133 CG ARG A 7 9.370 0.160 -17.334 1.00 32.20 C ATOM 134 CD ARG A 7 10.253 0.692 -16.216 1.00 34.21 C ATOM 135 NE ARG A 7 10.944 1.919 -16.602 1.00 24.25 N ATOM 136 CZ ARG A 7 11.892 2.490 -15.866 1.00 52.45 C ATOM 137 NH1 ARG A 7 12.258 1.948 -14.713 1.00 44.24 N ATOM 138 NH2 ARG A 7 12.475 3.606 -16.285 1.00 0.42 N ATOM 0 H ARG A 7 9.876 -1.448 -14.880 1.00 73.24 H new ATOM 0 HA ARG A 7 7.375 -1.200 -16.187 1.00 33.13 H new ATOM 0 HB2 ARG A 7 10.210 -1.792 -17.084 1.00 43.10 H new ATOM 0 HB3 ARG A 7 8.883 -1.723 -18.226 1.00 43.10 H new ATOM 0 HG2 ARG A 7 9.793 0.441 -18.298 1.00 32.20 H new ATOM 0 HG3 ARG A 7 8.385 0.622 -17.272 1.00 32.20 H new ATOM 0 HD2 ARG A 7 9.644 0.882 -15.332 1.00 34.21 H new ATOM 0 HD3 ARG A 7 10.986 -0.066 -15.941 1.00 34.21 H new ATOM 0 HE ARG A 7 10.685 2.362 -17.484 1.00 24.25 H new ATOM 0 HH11 ARG A 7 11.812 1.090 -14.388 1.00 44.24 H new ATOM 0 HH12 ARG A 7 12.986 2.389 -14.151 1.00 44.24 H new ATOM 0 HH21 ARG A 7 12.196 4.025 -17.172 1.00 0.42 H new ATOM 0 HH22 ARG A 7 13.203 4.044 -15.720 1.00 0.42 H new ATOM 152 N GLY A 8 6.543 -3.504 -16.489 1.00 12.21 N ATOM 153 CA GLY A 8 6.038 -4.842 -16.736 1.00 53.40 C ATOM 154 C GLY A 8 4.854 -5.187 -15.854 1.00 3.41 C ATOM 155 O GLY A 8 4.069 -6.077 -16.179 1.00 34.33 O ATOM 0 H GLY A 8 5.824 -2.791 -16.364 1.00 12.21 H new ATOM 0 HA2 GLY A 8 5.745 -4.929 -17.782 1.00 53.40 H new ATOM 0 HA3 GLY A 8 6.836 -5.565 -16.567 1.00 53.40 H new ATOM 159 N ILE A 9 4.727 -4.482 -14.735 1.00 3.23 N ATOM 160 CA ILE A 9 3.632 -4.719 -13.803 1.00 74.22 C ATOM 161 C ILE A 9 3.025 -3.406 -13.321 1.00 44.54 C ATOM 162 O ILE A 9 3.735 -2.521 -12.841 1.00 61.42 O ATOM 163 CB ILE A 9 4.097 -5.535 -12.583 1.00 0.03 C ATOM 164 CG1 ILE A 9 2.923 -5.791 -11.635 1.00 62.13 C ATOM 165 CG2 ILE A 9 5.221 -4.810 -11.858 1.00 40.41 C ATOM 166 CD1 ILE A 9 1.807 -6.598 -12.261 1.00 31.04 C ATOM 0 H ILE A 9 5.369 -3.742 -14.452 1.00 3.23 H new ATOM 0 HA ILE A 9 2.876 -5.288 -14.344 1.00 74.22 H new ATOM 0 HB ILE A 9 4.475 -6.496 -12.931 1.00 0.03 H new ATOM 0 HG12 ILE A 9 3.287 -6.314 -10.751 1.00 62.13 H new ATOM 0 HG13 ILE A 9 2.524 -4.835 -11.297 1.00 62.13 H new ATOM 0 HG21 ILE A 9 5.539 -5.399 -10.998 1.00 40.41 H new ATOM 0 HG22 ILE A 9 6.063 -4.674 -12.536 1.00 40.41 H new ATOM 0 HG23 ILE A 9 4.867 -3.836 -11.520 1.00 40.41 H new ATOM 0 HD11 ILE A 9 1.009 -6.741 -11.533 1.00 31.04 H new ATOM 0 HD12 ILE A 9 1.416 -6.066 -13.128 1.00 31.04 H new ATOM 0 HD13 ILE A 9 2.191 -7.569 -12.574 1.00 31.04 H new ATOM 178 N TYR A 10 1.709 -3.285 -13.451 1.00 71.32 N ATOM 179 CA TYR A 10 1.006 -2.079 -13.030 1.00 23.25 C ATOM 180 C TYR A 10 0.833 -2.051 -11.514 1.00 70.40 C ATOM 181 O TYR A 10 0.064 -2.831 -10.952 1.00 24.45 O ATOM 182 CB TYR A 10 -0.360 -1.995 -13.712 1.00 0.31 C ATOM 183 CG TYR A 10 -0.284 -1.623 -15.176 1.00 21.24 C ATOM 184 CD1 TYR A 10 0.142 -2.544 -16.125 1.00 22.21 C ATOM 185 CD2 TYR A 10 -0.637 -0.351 -15.609 1.00 61.42 C ATOM 186 CE1 TYR A 10 0.214 -2.209 -17.463 1.00 61.12 C ATOM 187 CE2 TYR A 10 -0.570 -0.008 -16.946 1.00 24.04 C ATOM 188 CZ TYR A 10 -0.143 -0.940 -17.869 1.00 33.14 C ATOM 189 OH TYR A 10 -0.073 -0.602 -19.201 1.00 15.54 O ATOM 0 H TYR A 10 1.107 -4.008 -13.845 1.00 71.32 H new ATOM 0 HA TYR A 10 1.605 -1.218 -13.325 1.00 23.25 H new ATOM 0 HB2 TYR A 10 -0.865 -2.956 -13.616 1.00 0.31 H new ATOM 0 HB3 TYR A 10 -0.973 -1.260 -13.190 1.00 0.31 H new ATOM 0 HD1 TYR A 10 0.422 -3.539 -15.811 1.00 22.21 H new ATOM 0 HD2 TYR A 10 -0.969 0.382 -14.889 1.00 61.42 H new ATOM 0 HE1 TYR A 10 0.548 -2.937 -18.188 1.00 61.12 H new ATOM 0 HE2 TYR A 10 -0.850 0.984 -17.267 1.00 24.04 H new ATOM 0 HH TYR A 10 -0.360 0.328 -19.318 1.00 15.54 H new ATOM 199 N ARG A 11 1.553 -1.146 -10.859 1.00 60.32 N ATOM 200 CA ARG A 11 1.480 -1.016 -9.409 1.00 43.20 C ATOM 201 C ARG A 11 1.892 0.386 -8.968 1.00 24.41 C ATOM 202 O ARG A 11 2.228 1.234 -9.795 1.00 30.32 O ATOM 203 CB ARG A 11 2.376 -2.058 -8.736 1.00 51.23 C ATOM 204 CG ARG A 11 1.758 -3.445 -8.679 1.00 25.53 C ATOM 205 CD ARG A 11 2.318 -4.256 -7.520 1.00 70.43 C ATOM 206 NE ARG A 11 1.368 -5.259 -7.045 1.00 64.11 N ATOM 207 CZ ARG A 11 0.245 -4.961 -6.402 1.00 52.24 C ATOM 208 NH1 ARG A 11 -0.068 -3.695 -6.160 1.00 32.41 N ATOM 209 NH2 ARG A 11 -0.569 -5.929 -6.001 1.00 63.33 N ATOM 0 H ARG A 11 2.193 -0.492 -11.310 1.00 60.32 H new ATOM 0 HA ARG A 11 0.447 -1.185 -9.105 1.00 43.20 H new ATOM 0 HB2 ARG A 11 3.323 -2.113 -9.274 1.00 51.23 H new ATOM 0 HB3 ARG A 11 2.604 -1.729 -7.722 1.00 51.23 H new ATOM 0 HG2 ARG A 11 0.676 -3.359 -8.575 1.00 25.53 H new ATOM 0 HG3 ARG A 11 1.948 -3.968 -9.616 1.00 25.53 H new ATOM 0 HD2 ARG A 11 3.239 -4.748 -7.833 1.00 70.43 H new ATOM 0 HD3 ARG A 11 2.578 -3.586 -6.701 1.00 70.43 H new ATOM 0 HE ARG A 11 1.579 -6.242 -7.217 1.00 64.11 H new ATOM 0 HH11 ARG A 11 0.554 -2.948 -6.468 1.00 32.41 H new ATOM 0 HH12 ARG A 11 -0.931 -3.469 -5.666 1.00 32.41 H new ATOM 0 HH21 ARG A 11 -0.333 -6.904 -6.186 1.00 63.33 H new ATOM 0 HH22 ARG A 11 -1.431 -5.698 -5.507 1.00 63.33 H new ATOM 223 N ARG A 12 1.864 0.621 -7.660 1.00 51.13 N ATOM 224 CA ARG A 12 2.233 1.920 -7.110 1.00 34.44 C ATOM 225 C ARG A 12 3.152 1.757 -5.903 1.00 1.23 C ATOM 226 O ARG A 12 2.807 1.082 -4.933 1.00 73.32 O ATOM 227 CB ARG A 12 0.980 2.702 -6.709 1.00 24.55 C ATOM 228 CG ARG A 12 1.214 4.197 -6.570 1.00 63.03 C ATOM 229 CD ARG A 12 0.993 4.920 -7.890 1.00 33.22 C ATOM 230 NE ARG A 12 0.546 6.296 -7.692 1.00 32.03 N ATOM 231 CZ ARG A 12 1.356 7.289 -7.342 1.00 23.40 C ATOM 232 NH1 ARG A 12 2.648 7.059 -7.153 1.00 64.23 N ATOM 233 NH2 ARG A 12 0.875 8.515 -7.181 1.00 33.52 N ATOM 0 H ARG A 12 1.590 -0.071 -6.962 1.00 51.13 H new ATOM 0 HA ARG A 12 2.768 2.475 -7.881 1.00 34.44 H new ATOM 0 HB2 ARG A 12 0.202 2.532 -7.454 1.00 24.55 H new ATOM 0 HB3 ARG A 12 0.606 2.312 -5.763 1.00 24.55 H new ATOM 0 HG2 ARG A 12 0.542 4.603 -5.814 1.00 63.03 H new ATOM 0 HG3 ARG A 12 2.231 4.376 -6.221 1.00 63.03 H new ATOM 0 HD2 ARG A 12 1.920 4.919 -8.464 1.00 33.22 H new ATOM 0 HD3 ARG A 12 0.253 4.380 -8.480 1.00 33.22 H new ATOM 0 HE ARG A 12 -0.443 6.506 -7.830 1.00 32.03 H new ATOM 0 HH11 ARG A 12 3.022 6.118 -7.276 1.00 64.23 H new ATOM 0 HH12 ARG A 12 3.268 7.823 -6.884 1.00 64.23 H new ATOM 0 HH21 ARG A 12 -0.118 8.696 -7.326 1.00 33.52 H new ATOM 0 HH22 ARG A 12 1.498 9.276 -6.912 1.00 33.52 H new