USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=3 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+ 166:sc= -0.0648 (180deg=-0.424) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 0.271 0.352 -1.084 1.00 61.33 N ATOM 2 CA LYS A 1 1.525 0.878 -1.609 1.00 43.31 C ATOM 3 C LYS A 1 2.632 -0.168 -1.526 1.00 1.05 C ATOM 4 O LYS A 1 2.911 -0.706 -0.454 1.00 11.42 O ATOM 5 CB LYS A 1 1.937 2.134 -0.838 1.00 42.51 C ATOM 6 CG LYS A 1 1.903 1.961 0.670 1.00 34.15 C ATOM 7 CD LYS A 1 2.238 3.257 1.389 1.00 51.22 C ATOM 8 CE LYS A 1 2.158 3.095 2.899 1.00 74.51 C ATOM 9 NZ LYS A 1 2.757 4.255 3.614 1.00 21.24 N ATOM 0 H1 LYS A 1 -0.396 1.135 -0.929 1.00 61.33 H new ATOM 0 H2 LYS A 1 -0.136 -0.320 -1.765 1.00 61.33 H new ATOM 0 H3 LYS A 1 0.449 -0.135 -0.182 1.00 61.33 H new ATOM 0 HA LYS A 1 1.371 1.136 -2.657 1.00 43.31 H new ATOM 0 HB2 LYS A 1 2.944 2.421 -1.140 1.00 42.51 H new ATOM 0 HB3 LYS A 1 1.275 2.954 -1.116 1.00 42.51 H new ATOM 0 HG2 LYS A 1 0.914 1.620 0.976 1.00 34.15 H new ATOM 0 HG3 LYS A 1 2.612 1.187 0.964 1.00 34.15 H new ATOM 0 HD2 LYS A 1 3.241 3.580 1.110 1.00 51.22 H new ATOM 0 HD3 LYS A 1 1.550 4.040 1.069 1.00 51.22 H new ATOM 0 HE2 LYS A 1 1.116 2.983 3.197 1.00 74.51 H new ATOM 0 HE3 LYS A 1 2.674 2.181 3.194 1.00 74.51 H new ATOM 0 HZ1 LYS A 1 2.683 4.106 4.641 1.00 21.24 H new ATOM 0 HZ2 LYS A 1 3.759 4.347 3.349 1.00 21.24 H new ATOM 0 HZ3 LYS A 1 2.249 5.124 3.353 1.00 21.24 H new ATOM 23 N TRP A 2 3.260 -0.450 -2.661 1.00 75.44 N ATOM 24 CA TRP A 2 4.337 -1.432 -2.715 1.00 43.34 C ATOM 25 C TRP A 2 5.659 -0.769 -3.087 1.00 50.41 C ATOM 26 O TRP A 2 5.721 0.444 -3.291 1.00 14.01 O ATOM 27 CB TRP A 2 4.003 -2.532 -3.724 1.00 10.10 C ATOM 28 CG TRP A 2 4.742 -2.394 -5.020 1.00 44.14 C ATOM 29 CD1 TRP A 2 4.539 -1.447 -5.983 1.00 73.13 C ATOM 30 CD2 TRP A 2 5.802 -3.231 -5.496 1.00 21.02 C ATOM 31 NE1 TRP A 2 5.408 -1.645 -7.029 1.00 21.22 N ATOM 32 CE2 TRP A 2 6.194 -2.733 -6.754 1.00 2.33 C ATOM 33 CE3 TRP A 2 6.459 -4.351 -4.981 1.00 23.53 C ATOM 34 CZ2 TRP A 2 7.212 -3.318 -7.502 1.00 23.25 C ATOM 35 CZ3 TRP A 2 7.469 -4.932 -5.724 1.00 43.43 C ATOM 36 CH2 TRP A 2 7.838 -4.414 -6.973 1.00 65.20 C ATOM 0 H TRP A 2 3.042 -0.013 -3.557 1.00 75.44 H new ATOM 0 HA TRP A 2 4.440 -1.876 -1.725 1.00 43.34 H new ATOM 0 HB2 TRP A 2 4.235 -3.502 -3.283 1.00 10.10 H new ATOM 0 HB3 TRP A 2 2.931 -2.520 -3.922 1.00 10.10 H new ATOM 0 HD1 TRP A 2 3.803 -0.658 -5.930 1.00 73.13 H new ATOM 0 HE1 TRP A 2 5.459 -1.075 -7.873 1.00 21.22 H new ATOM 0 HE3 TRP A 2 6.182 -4.756 -4.019 1.00 23.53 H new ATOM 0 HZ2 TRP A 2 7.497 -2.921 -8.465 1.00 23.25 H new ATOM 0 HZ3 TRP A 2 7.982 -5.799 -5.336 1.00 43.43 H new ATOM 0 HH2 TRP A 2 8.632 -4.889 -7.529 1.00 65.20 H new ATOM 47 N PHE A 3 6.715 -1.571 -3.174 1.00 73.01 N ATOM 48 CA PHE A 3 8.036 -1.061 -3.521 1.00 1.11 C ATOM 49 C PHE A 3 7.990 -0.277 -4.829 1.00 43.02 C ATOM 50 O PHE A 3 6.933 -0.136 -5.444 1.00 61.01 O ATOM 51 CB PHE A 3 9.036 -2.213 -3.638 1.00 62.04 C ATOM 52 CG PHE A 3 10.047 -2.245 -2.528 1.00 43.42 C ATOM 53 CD1 PHE A 3 10.855 -1.147 -2.278 1.00 24.31 C ATOM 54 CD2 PHE A 3 10.190 -3.372 -1.735 1.00 41.13 C ATOM 55 CE1 PHE A 3 11.787 -1.173 -1.257 1.00 13.12 C ATOM 56 CE2 PHE A 3 11.119 -3.403 -0.713 1.00 22.14 C ATOM 57 CZ PHE A 3 11.919 -2.303 -0.474 1.00 4.22 C ATOM 0 H PHE A 3 6.681 -2.577 -3.009 1.00 73.01 H new ATOM 0 HA PHE A 3 8.359 -0.388 -2.726 1.00 1.11 H new ATOM 0 HB2 PHE A 3 8.491 -3.157 -3.649 1.00 62.04 H new ATOM 0 HB3 PHE A 3 9.558 -2.135 -4.592 1.00 62.04 H new ATOM 0 HD1 PHE A 3 10.755 -0.261 -2.888 1.00 24.31 H new ATOM 0 HD2 PHE A 3 9.568 -4.236 -1.918 1.00 41.13 H new ATOM 0 HE1 PHE A 3 12.411 -0.311 -1.072 1.00 13.12 H new ATOM 0 HE2 PHE A 3 11.220 -4.287 -0.101 1.00 22.14 H new ATOM 0 HZ PHE A 3 12.647 -2.326 0.324 1.00 4.22 H new ATOM 67 N ARG A 4 9.145 0.232 -5.248 1.00 75.51 N ATOM 68 CA ARG A 4 9.237 1.003 -6.482 1.00 33.12 C ATOM 69 C ARG A 4 8.688 0.207 -7.663 1.00 3.23 C ATOM 70 O ARG A 4 9.093 -0.931 -7.899 1.00 72.23 O ATOM 71 CB ARG A 4 10.689 1.401 -6.752 1.00 12.41 C ATOM 72 CG ARG A 4 11.668 0.243 -6.647 1.00 12.43 C ATOM 73 CD ARG A 4 12.872 0.448 -7.553 1.00 33.20 C ATOM 74 NE ARG A 4 13.734 -0.730 -7.591 1.00 60.35 N ATOM 75 CZ ARG A 4 14.574 -1.058 -6.616 1.00 64.03 C ATOM 76 NH1 ARG A 4 14.665 -0.300 -5.532 1.00 33.51 N ATOM 77 NH2 ARG A 4 15.326 -2.146 -6.725 1.00 4.14 N ATOM 0 H ARG A 4 10.029 0.124 -4.751 1.00 75.51 H new ATOM 0 HA ARG A 4 8.636 1.905 -6.363 1.00 33.12 H new ATOM 0 HB2 ARG A 4 10.758 1.835 -7.750 1.00 12.41 H new ATOM 0 HB3 ARG A 4 10.981 2.178 -6.045 1.00 12.41 H new ATOM 0 HG2 ARG A 4 12.002 0.140 -5.614 1.00 12.43 H new ATOM 0 HG3 ARG A 4 11.164 -0.686 -6.914 1.00 12.43 H new ATOM 0 HD2 ARG A 4 12.531 0.681 -8.562 1.00 33.20 H new ATOM 0 HD3 ARG A 4 13.446 1.306 -7.204 1.00 33.20 H new ATOM 0 HE ARG A 4 13.688 -1.334 -8.412 1.00 60.35 H new ATOM 0 HH11 ARG A 4 14.089 0.537 -5.445 1.00 33.51 H new ATOM 0 HH12 ARG A 4 15.311 -0.554 -4.785 1.00 33.51 H new ATOM 0 HH21 ARG A 4 15.259 -2.731 -7.558 1.00 4.14 H new ATOM 0 HH22 ARG A 4 15.971 -2.397 -5.976 1.00 4.14 H new ATOM 91 N VAL A 5 7.764 0.814 -8.401 1.00 5.41 N ATOM 92 CA VAL A 5 7.161 0.163 -9.557 1.00 53.54 C ATOM 93 C VAL A 5 8.178 -0.019 -10.678 1.00 73.13 C ATOM 94 O VAL A 5 8.971 0.879 -10.964 1.00 34.42 O ATOM 95 CB VAL A 5 5.962 0.969 -10.093 1.00 2.23 C ATOM 96 CG1 VAL A 5 4.934 1.191 -8.994 1.00 30.11 C ATOM 97 CG2 VAL A 5 6.429 2.296 -10.673 1.00 31.31 C ATOM 0 H VAL A 5 7.417 1.756 -8.219 1.00 5.41 H new ATOM 0 HA VAL A 5 6.813 -0.815 -9.224 1.00 53.54 H new ATOM 0 HB VAL A 5 5.489 0.396 -10.890 1.00 2.23 H new ATOM 0 HG11 VAL A 5 4.095 1.762 -9.391 1.00 30.11 H new ATOM 0 HG12 VAL A 5 4.578 0.228 -8.629 1.00 30.11 H new ATOM 0 HG13 VAL A 5 5.392 1.743 -8.173 1.00 30.11 H new ATOM 0 HG21 VAL A 5 5.569 2.852 -11.047 1.00 31.31 H new ATOM 0 HG22 VAL A 5 6.928 2.877 -9.897 1.00 31.31 H new ATOM 0 HG23 VAL A 5 7.125 2.111 -11.491 1.00 31.31 H new ATOM 107 N TYR A 6 8.149 -1.187 -11.311 1.00 1.30 N ATOM 108 CA TYR A 6 9.070 -1.489 -12.400 1.00 50.44 C ATOM 109 C TYR A 6 8.313 -1.727 -13.703 1.00 40.24 C ATOM 110 O TYR A 6 7.127 -2.057 -13.694 1.00 10.41 O ATOM 111 CB TYR A 6 9.915 -2.716 -12.057 1.00 32.44 C ATOM 112 CG TYR A 6 11.206 -2.801 -12.839 1.00 31.51 C ATOM 113 CD1 TYR A 6 12.317 -2.056 -12.466 1.00 4.42 C ATOM 114 CD2 TYR A 6 11.314 -3.627 -13.951 1.00 42.44 C ATOM 115 CE1 TYR A 6 13.499 -2.129 -13.178 1.00 31.41 C ATOM 116 CE2 TYR A 6 12.492 -3.708 -14.668 1.00 41.25 C ATOM 117 CZ TYR A 6 13.581 -2.957 -14.278 1.00 65.30 C ATOM 118 OH TYR A 6 14.756 -3.034 -14.991 1.00 22.44 O ATOM 0 H TYR A 6 7.498 -1.940 -11.088 1.00 1.30 H new ATOM 0 HA TYR A 6 9.728 -0.630 -12.534 1.00 50.44 H new ATOM 0 HB2 TYR A 6 10.146 -2.701 -10.992 1.00 32.44 H new ATOM 0 HB3 TYR A 6 9.327 -3.615 -12.244 1.00 32.44 H new ATOM 0 HD1 TYR A 6 12.256 -1.408 -11.604 1.00 4.42 H new ATOM 0 HD2 TYR A 6 10.463 -4.216 -14.260 1.00 42.44 H new ATOM 0 HE1 TYR A 6 14.353 -1.541 -12.875 1.00 31.41 H new ATOM 0 HE2 TYR A 6 12.560 -4.356 -15.529 1.00 41.25 H new ATOM 0 HH TYR A 6 14.647 -3.663 -15.735 1.00 22.44 H new ATOM 128 N ARG A 7 9.008 -1.558 -14.823 1.00 44.33 N ATOM 129 CA ARG A 7 8.403 -1.753 -16.135 1.00 62.32 C ATOM 130 C ARG A 7 8.049 -3.221 -16.357 1.00 44.13 C ATOM 131 O ARG A 7 8.930 -4.067 -16.506 1.00 43.35 O ATOM 132 CB ARG A 7 9.353 -1.274 -17.235 1.00 33.51 C ATOM 133 CG ARG A 7 9.465 0.239 -17.326 1.00 25.40 C ATOM 134 CD ARG A 7 10.354 0.798 -16.226 1.00 43.13 C ATOM 135 NE ARG A 7 10.733 2.185 -16.481 1.00 52.42 N ATOM 136 CZ ARG A 7 11.608 2.857 -15.740 1.00 74.54 C ATOM 137 NH1 ARG A 7 12.191 2.270 -14.704 1.00 44.42 N ATOM 138 NH2 ARG A 7 11.900 4.117 -16.036 1.00 24.42 N ATOM 0 H ARG A 7 9.991 -1.286 -14.848 1.00 44.33 H new ATOM 0 HA ARG A 7 7.486 -1.165 -16.176 1.00 62.32 H new ATOM 0 HB2 ARG A 7 10.343 -1.693 -17.056 1.00 33.51 H new ATOM 0 HB3 ARG A 7 9.011 -1.663 -18.194 1.00 33.51 H new ATOM 0 HG2 ARG A 7 9.870 0.517 -18.299 1.00 25.40 H new ATOM 0 HG3 ARG A 7 8.472 0.684 -17.254 1.00 25.40 H new ATOM 0 HD2 ARG A 7 9.832 0.734 -15.271 1.00 43.13 H new ATOM 0 HD3 ARG A 7 11.252 0.187 -16.140 1.00 43.13 H new ATOM 0 HE ARG A 7 10.302 2.665 -17.272 1.00 52.42 H new ATOM 0 HH11 ARG A 7 11.968 1.301 -14.475 1.00 44.42 H new ATOM 0 HH12 ARG A 7 12.862 2.787 -14.136 1.00 44.42 H new ATOM 0 HH21 ARG A 7 11.453 4.571 -16.833 1.00 24.42 H new ATOM 0 HH22 ARG A 7 12.572 4.632 -15.467 1.00 24.42 H new ATOM 152 N GLY A 8 6.753 -3.516 -16.377 1.00 51.54 N ATOM 153 CA GLY A 8 6.306 -4.881 -16.581 1.00 14.00 C ATOM 154 C GLY A 8 5.138 -5.248 -15.687 1.00 53.21 C ATOM 155 O GLY A 8 4.388 -6.178 -15.985 1.00 22.33 O ATOM 0 H GLY A 8 6.005 -2.834 -16.256 1.00 51.54 H new ATOM 0 HA2 GLY A 8 6.017 -5.014 -17.624 1.00 14.00 H new ATOM 0 HA3 GLY A 8 7.134 -5.564 -16.390 1.00 14.00 H new ATOM 159 N ILE A 9 4.983 -4.517 -14.588 1.00 42.34 N ATOM 160 CA ILE A 9 3.899 -4.771 -13.648 1.00 74.04 C ATOM 161 C ILE A 9 3.207 -3.474 -13.243 1.00 4.25 C ATOM 162 O ILE A 9 3.857 -2.520 -12.813 1.00 31.23 O ATOM 163 CB ILE A 9 4.407 -5.487 -12.383 1.00 14.42 C ATOM 164 CG1 ILE A 9 3.245 -5.766 -11.427 1.00 53.03 C ATOM 165 CG2 ILE A 9 5.476 -4.651 -11.695 1.00 51.00 C ATOM 166 CD1 ILE A 9 3.453 -6.991 -10.565 1.00 73.41 C ATOM 0 H ILE A 9 5.595 -3.744 -14.327 1.00 42.34 H new ATOM 0 HA ILE A 9 3.184 -5.417 -14.158 1.00 74.04 H new ATOM 0 HB ILE A 9 4.849 -6.439 -12.675 1.00 14.42 H new ATOM 0 HG12 ILE A 9 3.099 -4.899 -10.783 1.00 53.03 H new ATOM 0 HG13 ILE A 9 2.330 -5.890 -12.006 1.00 53.03 H new ATOM 0 HG21 ILE A 9 5.825 -5.170 -10.802 1.00 51.00 H new ATOM 0 HG22 ILE A 9 6.313 -4.498 -12.377 1.00 51.00 H new ATOM 0 HG23 ILE A 9 5.057 -3.685 -11.412 1.00 51.00 H new ATOM 0 HD11 ILE A 9 2.591 -7.128 -9.913 1.00 73.41 H new ATOM 0 HD12 ILE A 9 3.569 -7.868 -11.201 1.00 73.41 H new ATOM 0 HD13 ILE A 9 4.350 -6.861 -9.959 1.00 73.41 H new ATOM 178 N TYR A 10 1.887 -3.446 -13.380 1.00 54.32 N ATOM 179 CA TYR A 10 1.106 -2.265 -13.028 1.00 64.34 C ATOM 180 C TYR A 10 0.916 -2.169 -11.518 1.00 15.42 C ATOM 181 O TYR A 10 0.202 -2.973 -10.918 1.00 53.14 O ATOM 182 CB TYR A 10 -0.255 -2.302 -13.724 1.00 73.03 C ATOM 183 CG TYR A 10 -0.194 -1.948 -15.193 1.00 14.51 C ATOM 184 CD1 TYR A 10 0.173 -2.894 -16.141 1.00 64.14 C ATOM 185 CD2 TYR A 10 -0.504 -0.666 -15.632 1.00 63.21 C ATOM 186 CE1 TYR A 10 0.231 -2.575 -17.484 1.00 41.32 C ATOM 187 CE2 TYR A 10 -0.450 -0.338 -16.973 1.00 32.31 C ATOM 188 CZ TYR A 10 -0.082 -1.296 -17.895 1.00 51.20 C ATOM 189 OH TYR A 10 -0.026 -0.973 -19.231 1.00 52.35 O ATOM 0 H TYR A 10 1.334 -4.227 -13.732 1.00 54.32 H new ATOM 0 HA TYR A 10 1.654 -1.384 -13.364 1.00 64.34 H new ATOM 0 HB2 TYR A 10 -0.682 -3.299 -13.617 1.00 73.03 H new ATOM 0 HB3 TYR A 10 -0.930 -1.611 -13.220 1.00 73.03 H new ATOM 0 HD1 TYR A 10 0.417 -3.897 -15.823 1.00 64.14 H new ATOM 0 HD2 TYR A 10 -0.792 0.086 -14.913 1.00 63.21 H new ATOM 0 HE1 TYR A 10 0.520 -3.323 -18.208 1.00 41.32 H new ATOM 0 HE2 TYR A 10 -0.694 0.663 -17.298 1.00 32.31 H new ATOM 0 HH TYR A 10 -0.277 -0.033 -19.351 1.00 52.35 H new ATOM 199 N ARG A 11 1.559 -1.178 -10.909 1.00 12.20 N ATOM 200 CA ARG A 11 1.461 -0.975 -9.469 1.00 3.25 C ATOM 201 C ARG A 11 1.774 0.473 -9.101 1.00 60.21 C ATOM 202 O ARG A 11 2.071 1.294 -9.969 1.00 74.22 O ATOM 203 CB ARG A 11 2.417 -1.917 -8.734 1.00 12.44 C ATOM 204 CG ARG A 11 1.858 -3.315 -8.531 1.00 74.42 C ATOM 205 CD ARG A 11 2.495 -4.002 -7.334 1.00 23.52 C ATOM 206 NE ARG A 11 1.607 -4.996 -6.736 1.00 1.44 N ATOM 207 CZ ARG A 11 0.500 -4.685 -6.070 1.00 24.43 C ATOM 208 NH1 ARG A 11 0.148 -3.416 -5.918 1.00 74.41 N ATOM 209 NH2 ARG A 11 -0.256 -5.646 -5.554 1.00 54.22 N ATOM 0 H ARG A 11 2.153 -0.503 -11.391 1.00 12.20 H new ATOM 0 HA ARG A 11 0.438 -1.196 -9.165 1.00 3.25 H new ATOM 0 HB2 ARG A 11 3.349 -1.985 -9.295 1.00 12.44 H new ATOM 0 HB3 ARG A 11 2.661 -1.488 -7.762 1.00 12.44 H new ATOM 0 HG2 ARG A 11 0.779 -3.259 -8.388 1.00 74.42 H new ATOM 0 HG3 ARG A 11 2.030 -3.910 -9.428 1.00 74.42 H new ATOM 0 HD2 ARG A 11 3.422 -4.484 -7.644 1.00 23.52 H new ATOM 0 HD3 ARG A 11 2.759 -3.255 -6.585 1.00 23.52 H new ATOM 0 HE ARG A 11 1.850 -5.982 -6.835 1.00 1.44 H new ATOM 0 HH11 ARG A 11 0.727 -2.675 -6.313 1.00 74.41 H new ATOM 0 HH12 ARG A 11 -0.702 -3.180 -5.406 1.00 74.41 H new ATOM 0 HH21 ARG A 11 0.013 -6.623 -5.669 1.00 54.22 H new ATOM 0 HH22 ARG A 11 -1.106 -5.407 -5.043 1.00 54.22 H new ATOM 223 N ARG A 12 1.705 0.778 -7.809 1.00 51.14 N ATOM 224 CA ARG A 12 1.979 2.126 -7.327 1.00 52.54 C ATOM 225 C ARG A 12 2.819 2.089 -6.054 1.00 71.42 C ATOM 226 O ARG A 12 2.598 1.253 -5.178 1.00 31.14 O ATOM 227 CB ARG A 12 0.670 2.873 -7.065 1.00 55.02 C ATOM 228 CG ARG A 12 0.860 4.353 -6.775 1.00 72.12 C ATOM 229 CD ARG A 12 1.330 5.106 -8.009 1.00 41.55 C ATOM 230 NE ARG A 12 0.402 4.959 -9.128 1.00 22.34 N ATOM 231 CZ ARG A 12 0.628 5.452 -10.340 1.00 63.42 C ATOM 232 NH1 ARG A 12 1.746 6.120 -10.590 1.00 13.20 N ATOM 233 NH2 ARG A 12 -0.264 5.276 -11.306 1.00 72.32 N ATOM 0 H ARG A 12 1.462 0.110 -7.078 1.00 51.14 H new ATOM 0 HA ARG A 12 2.542 2.652 -8.098 1.00 52.54 H new ATOM 0 HB2 ARG A 12 0.019 2.762 -7.932 1.00 55.02 H new ATOM 0 HB3 ARG A 12 0.159 2.409 -6.221 1.00 55.02 H new ATOM 0 HG2 ARG A 12 -0.079 4.779 -6.423 1.00 72.12 H new ATOM 0 HG3 ARG A 12 1.587 4.477 -5.973 1.00 72.12 H new ATOM 0 HD2 ARG A 12 1.442 6.163 -7.768 1.00 41.55 H new ATOM 0 HD3 ARG A 12 2.314 4.740 -8.304 1.00 41.55 H new ATOM 0 HE ARG A 12 -0.467 4.450 -8.969 1.00 22.34 H new ATOM 0 HH11 ARG A 12 2.435 6.256 -9.850 1.00 13.20 H new ATOM 0 HH12 ARG A 12 1.917 6.498 -11.522 1.00 13.20 H new ATOM 0 HH21 ARG A 12 -1.124 4.762 -11.118 1.00 72.32 H new ATOM 0 HH22 ARG A 12 -0.089 5.655 -12.237 1.00 72.32 H new