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+ -138:sc= -0.0933 (180deg=-0.787) 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 0.795 0.146 -0.683 1.00 2.14 N ATOM 2 CA LYS A 1 1.914 0.423 -1.576 1.00 20.23 C ATOM 3 C LYS A 1 2.964 -0.681 -1.491 1.00 54.21 C ATOM 4 O LYS A 1 3.208 -1.237 -0.420 1.00 51.33 O ATOM 5 CB LYS A 1 2.548 1.772 -1.230 1.00 21.14 C ATOM 6 CG LYS A 1 1.567 2.931 -1.260 1.00 32.11 C ATOM 7 CD LYS A 1 2.171 4.189 -0.658 1.00 35.43 C ATOM 8 CE LYS A 1 1.228 5.375 -0.785 1.00 14.35 C ATOM 9 NZ LYS A 1 1.518 6.425 0.231 1.00 54.10 N ATOM 0 H1 LYS A 1 -0.098 0.371 -1.166 1.00 2.14 H new ATOM 0 H2 LYS A 1 0.802 -0.860 -0.419 1.00 2.14 H new ATOM 0 H3 LYS A 1 0.882 0.729 0.174 1.00 2.14 H new ATOM 0 HA LYS A 1 1.532 0.459 -2.596 1.00 20.23 H new ATOM 0 HB2 LYS A 1 2.994 1.710 -0.237 1.00 21.14 H new ATOM 0 HB3 LYS A 1 3.358 1.974 -1.931 1.00 21.14 H new ATOM 0 HG2 LYS A 1 1.266 3.127 -2.289 1.00 32.11 H new ATOM 0 HG3 LYS A 1 0.666 2.660 -0.710 1.00 32.11 H new ATOM 0 HD2 LYS A 1 2.401 4.016 0.393 1.00 35.43 H new ATOM 0 HD3 LYS A 1 3.113 4.417 -1.157 1.00 35.43 H new ATOM 0 HE2 LYS A 1 1.314 5.802 -1.784 1.00 14.35 H new ATOM 0 HE3 LYS A 1 0.199 5.034 -0.672 1.00 14.35 H new ATOM 0 HZ1 LYS A 1 0.854 7.217 0.112 1.00 54.10 H new ATOM 0 HZ2 LYS A 1 1.411 6.024 1.185 1.00 54.10 H new ATOM 0 HZ3 LYS A 1 2.492 6.768 0.107 1.00 54.10 H new ATOM 23 N TRP A 2 3.581 -0.991 -2.625 1.00 22.41 N ATOM 24 CA TRP A 2 4.606 -2.028 -2.678 1.00 10.03 C ATOM 25 C TRP A 2 5.965 -1.432 -3.028 1.00 22.45 C ATOM 26 O TRP A 2 6.093 -0.223 -3.217 1.00 44.34 O ATOM 27 CB TRP A 2 4.225 -3.098 -3.702 1.00 25.41 C ATOM 28 CG TRP A 2 4.986 -2.987 -4.988 1.00 42.44 C ATOM 29 CD1 TRP A 2 4.844 -2.020 -5.943 1.00 63.52 C ATOM 30 CD2 TRP A 2 6.006 -3.874 -5.461 1.00 54.01 C ATOM 31 NE1 TRP A 2 5.714 -2.254 -6.981 1.00 41.10 N ATOM 32 CE2 TRP A 2 6.438 -3.384 -6.709 1.00 62.30 C ATOM 33 CE3 TRP A 2 6.596 -5.033 -4.951 1.00 4.01 C ATOM 34 CZ2 TRP A 2 7.432 -4.015 -7.452 1.00 24.42 C ATOM 35 CZ3 TRP A 2 7.583 -5.658 -5.689 1.00 72.35 C ATOM 36 CH2 TRP A 2 7.993 -5.148 -6.928 1.00 65.53 C ATOM 0 H TRP A 2 3.390 -0.540 -3.520 1.00 22.41 H new ATOM 0 HA TRP A 2 4.675 -2.487 -1.692 1.00 10.03 H new ATOM 0 HB2 TRP A 2 4.399 -4.083 -3.269 1.00 25.41 H new ATOM 0 HB3 TRP A 2 3.158 -3.026 -3.912 1.00 25.41 H new ATOM 0 HD1 TRP A 2 4.150 -1.194 -5.890 1.00 63.52 H new ATOM 0 HE1 TRP A 2 5.806 -1.679 -7.818 1.00 41.10 H new ATOM 0 HE3 TRP A 2 6.286 -5.433 -3.997 1.00 4.01 H new ATOM 0 HZ2 TRP A 2 7.749 -3.624 -8.408 1.00 24.42 H new ATOM 0 HZ3 TRP A 2 8.046 -6.555 -5.304 1.00 72.35 H new ATOM 0 HH2 TRP A 2 8.767 -5.659 -7.481 1.00 65.53 H new ATOM 47 N PHE A 3 6.978 -2.289 -3.112 1.00 12.25 N ATOM 48 CA PHE A 3 8.328 -1.846 -3.438 1.00 64.21 C ATOM 49 C PHE A 3 8.339 -1.048 -4.738 1.00 45.52 C ATOM 50 O PHE A 3 7.298 -0.844 -5.363 1.00 65.32 O ATOM 51 CB PHE A 3 9.267 -3.049 -3.557 1.00 2.41 C ATOM 52 CG PHE A 3 10.262 -3.145 -2.436 1.00 22.30 C ATOM 53 CD1 PHE A 3 11.124 -2.095 -2.164 1.00 51.12 C ATOM 54 CD2 PHE A 3 10.336 -4.287 -1.654 1.00 41.03 C ATOM 55 CE1 PHE A 3 12.040 -2.180 -1.133 1.00 65.52 C ATOM 56 CE2 PHE A 3 11.250 -4.378 -0.622 1.00 22.13 C ATOM 57 CZ PHE A 3 12.104 -3.324 -0.362 1.00 23.14 C ATOM 0 H PHE A 3 6.889 -3.293 -2.959 1.00 12.25 H new ATOM 0 HA PHE A 3 8.676 -1.200 -2.632 1.00 64.21 H new ATOM 0 HB2 PHE A 3 8.673 -3.962 -3.584 1.00 2.41 H new ATOM 0 HB3 PHE A 3 9.803 -2.989 -4.504 1.00 2.41 H new ATOM 0 HD1 PHE A 3 11.079 -1.199 -2.765 1.00 51.12 H new ATOM 0 HD2 PHE A 3 9.672 -5.115 -1.854 1.00 41.03 H new ATOM 0 HE1 PHE A 3 12.705 -1.353 -0.930 1.00 65.52 H new ATOM 0 HE2 PHE A 3 11.297 -5.273 -0.019 1.00 22.13 H new ATOM 0 HZ PHE A 3 12.821 -3.394 0.443 1.00 23.14 H new ATOM 67 N ARG A 4 9.524 -0.597 -5.139 1.00 11.13 N ATOM 68 CA ARG A 4 9.671 0.181 -6.363 1.00 2.11 C ATOM 69 C ARG A 4 9.093 -0.571 -7.558 1.00 15.11 C ATOM 70 O ARG A 4 9.433 -1.729 -7.800 1.00 42.24 O ATOM 71 CB ARG A 4 11.146 0.502 -6.614 1.00 73.01 C ATOM 72 CG ARG A 4 11.793 1.305 -5.497 1.00 62.44 C ATOM 73 CD ARG A 4 13.089 1.955 -5.958 1.00 34.24 C ATOM 74 NE ARG A 4 14.222 1.039 -5.869 1.00 64.50 N ATOM 75 CZ ARG A 4 14.847 0.749 -4.733 1.00 14.43 C ATOM 76 NH1 ARG A 4 14.449 1.302 -3.595 1.00 31.31 N ATOM 77 NH2 ARG A 4 15.871 -0.094 -4.733 1.00 32.20 N ATOM 0 H ARG A 4 10.396 -0.757 -4.634 1.00 11.13 H new ATOM 0 HA ARG A 4 9.119 1.113 -6.240 1.00 2.11 H new ATOM 0 HB2 ARG A 4 11.695 -0.431 -6.745 1.00 73.01 H new ATOM 0 HB3 ARG A 4 11.234 1.057 -7.548 1.00 73.01 H new ATOM 0 HG2 ARG A 4 11.101 2.074 -5.152 1.00 62.44 H new ATOM 0 HG3 ARG A 4 11.994 0.653 -4.647 1.00 62.44 H new ATOM 0 HD2 ARG A 4 12.978 2.295 -6.988 1.00 34.24 H new ATOM 0 HD3 ARG A 4 13.288 2.838 -5.350 1.00 34.24 H new ATOM 0 HE ARG A 4 14.552 0.597 -6.727 1.00 64.50 H new ATOM 0 HH11 ARG A 4 13.662 1.951 -3.591 1.00 31.31 H new ATOM 0 HH12 ARG A 4 14.930 1.078 -2.724 1.00 31.31 H new ATOM 0 HH21 ARG A 4 16.180 -0.521 -5.606 1.00 32.20 H new ATOM 0 HH22 ARG A 4 16.349 -0.315 -3.860 1.00 32.20 H new ATOM 91 N VAL A 5 8.215 0.096 -8.301 1.00 71.53 N ATOM 92 CA VAL A 5 7.589 -0.509 -9.471 1.00 40.02 C ATOM 93 C VAL A 5 8.604 -0.725 -10.588 1.00 4.22 C ATOM 94 O VAL A 5 9.755 -0.298 -10.486 1.00 53.21 O ATOM 95 CB VAL A 5 6.435 0.361 -10.003 1.00 11.40 C ATOM 96 CG1 VAL A 5 5.411 0.618 -8.908 1.00 31.21 C ATOM 97 CG2 VAL A 5 6.970 1.671 -10.562 1.00 13.45 C ATOM 0 H VAL A 5 7.921 1.055 -8.114 1.00 71.53 H new ATOM 0 HA VAL A 5 7.191 -1.473 -9.154 1.00 40.02 H new ATOM 0 HB VAL A 5 5.940 -0.177 -10.811 1.00 11.40 H new ATOM 0 HG11 VAL A 5 4.603 1.234 -9.303 1.00 31.21 H new ATOM 0 HG12 VAL A 5 5.006 -0.332 -8.559 1.00 31.21 H new ATOM 0 HG13 VAL A 5 5.889 1.136 -8.077 1.00 31.21 H new ATOM 0 HG21 VAL A 5 6.141 2.273 -10.934 1.00 13.45 H new ATOM 0 HG22 VAL A 5 7.491 2.217 -9.775 1.00 13.45 H new ATOM 0 HG23 VAL A 5 7.662 1.463 -11.378 1.00 13.45 H new ATOM 107 N TYR A 6 8.171 -1.390 -11.653 1.00 43.31 N ATOM 108 CA TYR A 6 9.043 -1.664 -12.789 1.00 61.31 C ATOM 109 C TYR A 6 8.237 -1.783 -14.079 1.00 35.34 C ATOM 110 O TYR A 6 7.029 -2.020 -14.049 1.00 13.42 O ATOM 111 CB TYR A 6 9.837 -2.950 -12.550 1.00 51.15 C ATOM 112 CG TYR A 6 11.138 -2.730 -11.813 1.00 2.15 C ATOM 113 CD1 TYR A 6 12.294 -2.368 -12.494 1.00 34.12 C ATOM 114 CD2 TYR A 6 11.212 -2.883 -10.433 1.00 73.14 C ATOM 115 CE1 TYR A 6 13.485 -2.167 -11.824 1.00 13.04 C ATOM 116 CE2 TYR A 6 12.398 -2.683 -9.755 1.00 1.53 C ATOM 117 CZ TYR A 6 13.532 -2.325 -10.454 1.00 71.12 C ATOM 118 OH TYR A 6 14.716 -2.124 -9.783 1.00 21.32 O ATOM 0 H TYR A 6 7.222 -1.749 -11.754 1.00 43.31 H new ATOM 0 HA TYR A 6 9.737 -0.830 -12.892 1.00 61.31 H new ATOM 0 HB2 TYR A 6 9.221 -3.647 -11.982 1.00 51.15 H new ATOM 0 HB3 TYR A 6 10.048 -3.420 -13.510 1.00 51.15 H new ATOM 0 HD1 TYR A 6 12.261 -2.242 -13.566 1.00 34.12 H new ATOM 0 HD2 TYR A 6 10.326 -3.163 -9.882 1.00 73.14 H new ATOM 0 HE1 TYR A 6 14.374 -1.888 -12.369 1.00 13.04 H new ATOM 0 HE2 TYR A 6 12.438 -2.806 -8.683 1.00 1.53 H new ATOM 0 HH TYR A 6 14.578 -2.274 -8.824 1.00 21.32 H new ATOM 128 N ARG A 7 8.914 -1.618 -15.210 1.00 21.21 N ATOM 129 CA ARG A 7 8.262 -1.706 -16.511 1.00 31.22 C ATOM 130 C ARG A 7 7.774 -3.127 -16.779 1.00 54.32 C ATOM 131 O ARG A 7 8.572 -4.040 -16.987 1.00 14.43 O ATOM 132 CB ARG A 7 9.223 -1.268 -17.618 1.00 30.25 C ATOM 133 CG ARG A 7 9.468 0.231 -17.653 1.00 42.41 C ATOM 134 CD ARG A 7 10.428 0.665 -16.556 1.00 43.04 C ATOM 135 NE ARG A 7 11.056 1.949 -16.855 1.00 0.41 N ATOM 136 CZ ARG A 7 11.984 2.510 -16.087 1.00 71.03 C ATOM 137 NH1 ARG A 7 12.390 1.902 -14.981 1.00 70.13 N ATOM 138 NH2 ARG A 7 12.508 3.681 -16.426 1.00 1.03 N ATOM 0 H ARG A 7 9.914 -1.423 -15.252 1.00 21.21 H new ATOM 0 HA ARG A 7 7.400 -1.039 -16.503 1.00 31.22 H new ATOM 0 HB2 ARG A 7 10.176 -1.780 -17.484 1.00 30.25 H new ATOM 0 HB3 ARG A 7 8.823 -1.585 -18.581 1.00 30.25 H new ATOM 0 HG2 ARG A 7 9.874 0.512 -18.625 1.00 42.41 H new ATOM 0 HG3 ARG A 7 8.521 0.758 -17.539 1.00 42.41 H new ATOM 0 HD2 ARG A 7 9.890 0.736 -15.611 1.00 43.04 H new ATOM 0 HD3 ARG A 7 11.199 -0.095 -16.428 1.00 43.04 H new ATOM 0 HE ARG A 7 10.766 2.442 -17.700 1.00 0.41 H new ATOM 0 HH11 ARG A 7 11.990 1.001 -14.718 1.00 70.13 H new ATOM 0 HH12 ARG A 7 13.102 2.335 -14.393 1.00 70.13 H new ATOM 0 HH21 ARG A 7 12.198 4.151 -17.277 1.00 1.03 H new ATOM 0 HH22 ARG A 7 13.220 4.111 -15.836 1.00 1.03 H new ATOM 152 N GLY A 8 6.456 -3.305 -16.773 1.00 31.32 N ATOM 153 CA GLY A 8 5.884 -4.617 -17.016 1.00 11.31 C ATOM 154 C GLY A 8 4.725 -4.925 -16.088 1.00 43.14 C ATOM 155 O GLY A 8 3.879 -5.764 -16.399 1.00 43.11 O ATOM 0 H GLY A 8 5.775 -2.565 -16.604 1.00 31.32 H new ATOM 0 HA2 GLY A 8 5.543 -4.676 -18.050 1.00 11.31 H new ATOM 0 HA3 GLY A 8 6.657 -5.376 -16.892 1.00 11.31 H new ATOM 159 N ILE A 9 4.687 -4.247 -14.946 1.00 42.34 N ATOM 160 CA ILE A 9 3.624 -4.453 -13.971 1.00 30.40 C ATOM 161 C ILE A 9 3.078 -3.123 -13.463 1.00 20.32 C ATOM 162 O ILE A 9 3.833 -2.262 -13.012 1.00 4.13 O ATOM 163 CB ILE A 9 4.114 -5.286 -12.772 1.00 23.03 C ATOM 164 CG1 ILE A 9 2.973 -5.510 -11.777 1.00 40.45 C ATOM 165 CG2 ILE A 9 5.288 -4.596 -12.093 1.00 22.43 C ATOM 166 CD1 ILE A 9 1.823 -6.311 -12.347 1.00 44.43 C ATOM 0 H ILE A 9 5.380 -3.550 -14.673 1.00 42.34 H new ATOM 0 HA ILE A 9 2.829 -4.998 -14.481 1.00 30.40 H new ATOM 0 HB ILE A 9 4.449 -6.257 -13.136 1.00 23.03 H new ATOM 0 HG12 ILE A 9 3.363 -6.024 -10.899 1.00 40.45 H new ATOM 0 HG13 ILE A 9 2.600 -4.543 -11.441 1.00 40.45 H new ATOM 0 HG21 ILE A 9 5.623 -5.196 -11.247 1.00 22.43 H new ATOM 0 HG22 ILE A 9 6.105 -4.484 -12.805 1.00 22.43 H new ATOM 0 HG23 ILE A 9 4.977 -3.613 -11.739 1.00 22.43 H new ATOM 0 HD11 ILE A 9 1.051 -6.431 -11.587 1.00 44.43 H new ATOM 0 HD12 ILE A 9 1.407 -5.788 -13.208 1.00 44.43 H new ATOM 0 HD13 ILE A 9 2.182 -7.292 -12.658 1.00 44.43 H new ATOM 178 N TYR A 10 1.761 -2.963 -13.537 1.00 65.44 N ATOM 179 CA TYR A 10 1.114 -1.738 -13.085 1.00 54.14 C ATOM 180 C TYR A 10 0.988 -1.717 -11.565 1.00 55.02 C ATOM 181 O TYR A 10 0.211 -2.476 -10.985 1.00 61.00 O ATOM 182 CB TYR A 10 -0.269 -1.602 -13.725 1.00 12.51 C ATOM 183 CG TYR A 10 -0.244 -1.642 -15.236 1.00 72.11 C ATOM 184 CD1 TYR A 10 -0.281 -2.852 -15.919 1.00 10.03 C ATOM 185 CD2 TYR A 10 -0.183 -0.471 -15.981 1.00 63.35 C ATOM 186 CE1 TYR A 10 -0.258 -2.894 -17.299 1.00 63.23 C ATOM 187 CE2 TYR A 10 -0.160 -0.504 -17.362 1.00 54.13 C ATOM 188 CZ TYR A 10 -0.198 -1.718 -18.017 1.00 2.44 C ATOM 189 OH TYR A 10 -0.174 -1.754 -19.392 1.00 34.30 O ATOM 0 H TYR A 10 1.121 -3.667 -13.906 1.00 65.44 H new ATOM 0 HA TYR A 10 1.734 -0.895 -13.391 1.00 54.14 H new ATOM 0 HB2 TYR A 10 -0.910 -2.404 -13.359 1.00 12.51 H new ATOM 0 HB3 TYR A 10 -0.719 -0.663 -13.402 1.00 12.51 H new ATOM 0 HD1 TYR A 10 -0.329 -3.775 -15.361 1.00 10.03 H new ATOM 0 HD2 TYR A 10 -0.153 0.481 -15.472 1.00 63.35 H new ATOM 0 HE1 TYR A 10 -0.287 -3.843 -17.814 1.00 63.23 H new ATOM 0 HE2 TYR A 10 -0.113 0.416 -17.926 1.00 54.13 H new ATOM 0 HH TYR A 10 -0.132 -0.840 -19.742 1.00 34.30 H new ATOM 199 N ARG A 11 1.757 -0.842 -10.926 1.00 53.42 N ATOM 200 CA ARG A 11 1.733 -0.721 -9.474 1.00 14.25 C ATOM 201 C ARG A 11 2.199 0.664 -9.035 1.00 41.43 C ATOM 202 O ARG A 11 2.534 1.509 -9.866 1.00 61.00 O ATOM 203 CB ARG A 11 2.618 -1.794 -8.837 1.00 14.24 C ATOM 204 CG ARG A 11 1.967 -3.166 -8.782 1.00 31.31 C ATOM 205 CD ARG A 11 2.478 -3.978 -7.602 1.00 34.41 C ATOM 206 NE ARG A 11 1.474 -4.918 -7.108 1.00 51.55 N ATOM 207 CZ ARG A 11 0.461 -4.566 -6.325 1.00 14.31 C ATOM 208 NH1 ARG A 11 0.317 -3.303 -5.948 1.00 41.42 N ATOM 209 NH2 ARG A 11 -0.412 -5.478 -5.917 1.00 31.21 N ATOM 0 H ARG A 11 2.405 -0.206 -11.391 1.00 53.42 H new ATOM 0 HA ARG A 11 0.705 -0.862 -9.140 1.00 14.25 H new ATOM 0 HB2 ARG A 11 3.549 -1.865 -9.399 1.00 14.24 H new ATOM 0 HB3 ARG A 11 2.879 -1.484 -7.825 1.00 14.24 H new ATOM 0 HG2 ARG A 11 0.885 -3.054 -8.707 1.00 31.31 H new ATOM 0 HG3 ARG A 11 2.168 -3.703 -9.709 1.00 31.31 H new ATOM 0 HD2 ARG A 11 3.372 -4.526 -7.899 1.00 34.41 H new ATOM 0 HD3 ARG A 11 2.770 -3.303 -6.797 1.00 34.41 H new ATOM 0 HE ARG A 11 1.556 -5.898 -7.379 1.00 51.55 H new ATOM 0 HH11 ARG A 11 0.985 -2.598 -6.260 1.00 41.42 H new ATOM 0 HH12 ARG A 11 -0.462 -3.036 -5.346 1.00 41.42 H new ATOM 0 HH21 ARG A 11 -0.305 -6.451 -6.205 1.00 31.21 H new ATOM 0 HH22 ARG A 11 -1.190 -5.206 -5.316 1.00 31.21 H new ATOM 223 N ARG A 12 2.217 0.890 -7.726 1.00 4.12 N ATOM 224 CA ARG A 12 2.641 2.173 -7.177 1.00 72.14 C ATOM 225 C ARG A 12 3.619 1.975 -6.023 1.00 73.40 C ATOM 226 O ARG A 12 3.340 1.232 -5.081 1.00 63.04 O ATOM 227 CB ARG A 12 1.427 2.973 -6.700 1.00 44.23 C ATOM 228 CG ARG A 12 1.792 4.242 -5.947 1.00 25.43 C ATOM 229 CD ARG A 12 0.561 5.076 -5.631 1.00 10.00 C ATOM 230 NE ARG A 12 -0.239 4.488 -4.560 1.00 71.52 N ATOM 231 CZ ARG A 12 -1.397 4.991 -4.146 1.00 65.11 C ATOM 232 NH1 ARG A 12 -1.887 6.086 -4.710 1.00 43.12 N ATOM 233 NH2 ARG A 12 -2.066 4.398 -3.166 1.00 14.21 N ATOM 0 H ARG A 12 1.943 0.201 -7.025 1.00 4.12 H new ATOM 0 HA ARG A 12 3.147 2.729 -7.967 1.00 72.14 H new ATOM 0 HB2 ARG A 12 0.814 3.236 -7.562 1.00 44.23 H new ATOM 0 HB3 ARG A 12 0.816 2.341 -6.055 1.00 44.23 H new ATOM 0 HG2 ARG A 12 2.304 3.982 -5.021 1.00 25.43 H new ATOM 0 HG3 ARG A 12 2.489 4.832 -6.542 1.00 25.43 H new ATOM 0 HD2 ARG A 12 0.869 6.081 -5.343 1.00 10.00 H new ATOM 0 HD3 ARG A 12 -0.050 5.174 -6.528 1.00 10.00 H new ATOM 0 HE ARG A 12 0.110 3.645 -4.105 1.00 71.52 H new ATOM 0 HH11 ARG A 12 -1.375 6.544 -5.464 1.00 43.12 H new ATOM 0 HH12 ARG A 12 -2.776 6.470 -4.390 1.00 43.12 H new ATOM 0 HH21 ARG A 12 -1.691 3.555 -2.730 1.00 14.21 H new ATOM 0 HH22 ARG A 12 -2.955 4.785 -2.849 1.00 14.21 H new