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+ -155:sc= -0.629 (180deg=-1.7!) 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 0.833 -0.360 -0.421 1.00 54.25 N ATOM 2 CA LYS A 1 2.013 0.060 -1.168 1.00 12.44 C ATOM 3 C LYS A 1 3.063 -1.046 -1.193 1.00 12.20 C ATOM 4 O LYS A 1 3.366 -1.650 -0.164 1.00 43.31 O ATOM 5 CB LYS A 1 2.607 1.328 -0.550 1.00 41.21 C ATOM 6 CG LYS A 1 1.649 2.507 -0.540 1.00 71.32 C ATOM 7 CD LYS A 1 0.805 2.528 0.723 1.00 53.40 C ATOM 8 CE LYS A 1 0.087 3.859 0.891 1.00 22.10 C ATOM 9 NZ LYS A 1 0.916 4.846 1.638 1.00 72.52 N ATOM 0 H1 LYS A 1 0.005 0.177 -0.749 1.00 54.25 H new ATOM 0 H2 LYS A 1 0.670 -1.376 -0.573 1.00 54.25 H new ATOM 0 H3 LYS A 1 0.982 -0.181 0.593 1.00 54.25 H new ATOM 0 HA LYS A 1 1.708 0.270 -2.193 1.00 12.44 H new ATOM 0 HB2 LYS A 1 2.916 1.113 0.473 1.00 41.21 H new ATOM 0 HB3 LYS A 1 3.505 1.605 -1.102 1.00 41.21 H new ATOM 0 HG2 LYS A 1 2.213 3.436 -0.617 1.00 71.32 H new ATOM 0 HG3 LYS A 1 0.998 2.456 -1.413 1.00 71.32 H new ATOM 0 HD2 LYS A 1 0.074 1.721 0.687 1.00 53.40 H new ATOM 0 HD3 LYS A 1 1.440 2.344 1.590 1.00 53.40 H new ATOM 0 HE2 LYS A 1 -0.163 4.263 -0.090 1.00 22.10 H new ATOM 0 HE3 LYS A 1 -0.853 3.700 1.419 1.00 22.10 H new ATOM 0 HZ1 LYS A 1 0.392 5.739 1.732 1.00 72.52 H new ATOM 0 HZ2 LYS A 1 1.134 4.472 2.584 1.00 72.52 H new ATOM 0 HZ3 LYS A 1 1.802 5.017 1.121 1.00 72.52 H new ATOM 23 N TRP A 2 3.614 -1.304 -2.373 1.00 61.51 N ATOM 24 CA TRP A 2 4.632 -2.337 -2.531 1.00 73.41 C ATOM 25 C TRP A 2 5.983 -1.722 -2.877 1.00 40.11 C ATOM 26 O TRP A 2 6.112 -0.502 -2.983 1.00 14.03 O ATOM 27 CB TRP A 2 4.216 -3.330 -3.618 1.00 50.33 C ATOM 28 CG TRP A 2 4.939 -3.127 -4.915 1.00 61.14 C ATOM 29 CD1 TRP A 2 4.774 -2.094 -5.793 1.00 50.11 C ATOM 30 CD2 TRP A 2 5.940 -3.981 -5.481 1.00 53.21 C ATOM 31 NE1 TRP A 2 5.612 -2.254 -6.870 1.00 53.15 N ATOM 32 CE2 TRP A 2 6.338 -3.403 -6.703 1.00 32.23 C ATOM 33 CE3 TRP A 2 6.539 -5.175 -5.074 1.00 24.41 C ATOM 34 CZ2 TRP A 2 7.307 -3.982 -7.518 1.00 54.44 C ATOM 35 CZ3 TRP A 2 7.501 -5.748 -5.885 1.00 35.42 C ATOM 36 CH2 TRP A 2 7.877 -5.151 -7.095 1.00 61.22 C ATOM 0 H TRP A 2 3.374 -0.813 -3.234 1.00 61.51 H new ATOM 0 HA TRP A 2 4.727 -2.866 -1.583 1.00 73.41 H new ATOM 0 HB2 TRP A 2 4.399 -4.344 -3.263 1.00 50.33 H new ATOM 0 HB3 TRP A 2 3.143 -3.241 -3.790 1.00 50.33 H new ATOM 0 HD1 TRP A 2 4.086 -1.272 -5.660 1.00 50.11 H new ATOM 0 HE1 TRP A 2 5.682 -1.619 -7.665 1.00 53.15 H new ATOM 0 HE3 TRP A 2 6.256 -5.642 -4.142 1.00 24.41 H new ATOM 0 HZ2 TRP A 2 7.598 -3.524 -8.452 1.00 54.44 H new ATOM 0 HZ3 TRP A 2 7.971 -6.672 -5.580 1.00 35.42 H new ATOM 0 HH2 TRP A 2 8.632 -5.623 -7.706 1.00 61.22 H new ATOM 47 N PHE A 3 6.988 -2.573 -3.053 1.00 5.21 N ATOM 48 CA PHE A 3 8.331 -2.112 -3.387 1.00 0.55 C ATOM 49 C PHE A 3 8.308 -1.221 -4.625 1.00 51.22 C ATOM 50 O PHE A 3 7.250 -0.970 -5.203 1.00 10.23 O ATOM 51 CB PHE A 3 9.260 -3.305 -3.620 1.00 10.21 C ATOM 52 CG PHE A 3 10.287 -3.485 -2.539 1.00 21.21 C ATOM 53 CD1 PHE A 3 11.162 -2.460 -2.219 1.00 24.15 C ATOM 54 CD2 PHE A 3 10.378 -4.680 -1.844 1.00 34.34 C ATOM 55 CE1 PHE A 3 12.109 -2.623 -1.224 1.00 55.31 C ATOM 56 CE2 PHE A 3 11.321 -4.849 -0.848 1.00 3.50 C ATOM 57 CZ PHE A 3 12.189 -3.819 -0.539 1.00 14.03 C ATOM 0 H PHE A 3 6.898 -3.586 -2.970 1.00 5.21 H new ATOM 0 HA PHE A 3 8.706 -1.527 -2.547 1.00 0.55 H new ATOM 0 HB2 PHE A 3 8.661 -4.212 -3.696 1.00 10.21 H new ATOM 0 HB3 PHE A 3 9.768 -3.178 -4.576 1.00 10.21 H new ATOM 0 HD1 PHE A 3 11.104 -1.523 -2.753 1.00 24.15 H new ATOM 0 HD2 PHE A 3 9.704 -5.489 -2.083 1.00 34.34 H new ATOM 0 HE1 PHE A 3 12.785 -1.816 -0.983 1.00 55.31 H new ATOM 0 HE2 PHE A 3 11.380 -5.785 -0.312 1.00 3.50 H new ATOM 0 HZ PHE A 3 12.929 -3.949 0.237 1.00 14.03 H new ATOM 67 N ARG A 4 9.482 -0.746 -5.027 1.00 2.40 N ATOM 68 CA ARG A 4 9.597 0.119 -6.195 1.00 64.45 C ATOM 69 C ARG A 4 8.979 -0.543 -7.424 1.00 4.11 C ATOM 70 O ARG A 4 9.303 -1.683 -7.757 1.00 35.34 O ATOM 71 CB ARG A 4 11.066 0.452 -6.467 1.00 15.11 C ATOM 72 CG ARG A 4 11.263 1.739 -7.251 1.00 12.44 C ATOM 73 CD ARG A 4 12.583 2.408 -6.900 1.00 51.04 C ATOM 74 NE ARG A 4 13.693 1.873 -7.685 1.00 34.13 N ATOM 75 CZ ARG A 4 14.965 2.188 -7.468 1.00 73.11 C ATOM 76 NH1 ARG A 4 15.286 3.030 -6.496 1.00 43.31 N ATOM 77 NH2 ARG A 4 15.918 1.659 -8.224 1.00 44.54 N ATOM 0 H ARG A 4 10.367 -0.946 -4.561 1.00 2.40 H new ATOM 0 HA ARG A 4 9.054 1.041 -5.988 1.00 64.45 H new ATOM 0 HB2 ARG A 4 11.594 0.531 -5.517 1.00 15.11 H new ATOM 0 HB3 ARG A 4 11.521 -0.372 -7.017 1.00 15.11 H new ATOM 0 HG2 ARG A 4 11.236 1.524 -8.319 1.00 12.44 H new ATOM 0 HG3 ARG A 4 10.440 2.423 -7.043 1.00 12.44 H new ATOM 0 HD2 ARG A 4 12.502 3.481 -7.071 1.00 51.04 H new ATOM 0 HD3 ARG A 4 12.789 2.269 -5.839 1.00 51.04 H new ATOM 0 HE ARG A 4 13.480 1.222 -8.441 1.00 34.13 H new ATOM 0 HH11 ARG A 4 14.555 3.438 -5.913 1.00 43.31 H new ATOM 0 HH12 ARG A 4 16.264 3.270 -6.331 1.00 43.31 H new ATOM 0 HH21 ARG A 4 15.674 1.010 -8.972 1.00 44.54 H new ATOM 0 HH22 ARG A 4 16.895 1.901 -8.057 1.00 44.54 H new ATOM 91 N VAL A 5 8.088 0.181 -8.094 1.00 62.20 N ATOM 92 CA VAL A 5 7.425 -0.335 -9.286 1.00 2.03 C ATOM 93 C VAL A 5 8.405 -0.468 -10.446 1.00 2.40 C ATOM 94 O VAL A 5 9.404 0.249 -10.513 1.00 65.42 O ATOM 95 CB VAL A 5 6.258 0.573 -9.716 1.00 35.24 C ATOM 96 CG1 VAL A 5 5.269 0.748 -8.573 1.00 75.13 C ATOM 97 CG2 VAL A 5 6.778 1.920 -10.192 1.00 43.32 C ATOM 0 H VAL A 5 7.809 1.126 -7.832 1.00 62.20 H new ATOM 0 HA VAL A 5 7.034 -1.320 -9.030 1.00 2.03 H new ATOM 0 HB VAL A 5 5.737 0.097 -10.547 1.00 35.24 H new ATOM 0 HG11 VAL A 5 4.451 1.393 -8.895 1.00 75.13 H new ATOM 0 HG12 VAL A 5 4.872 -0.225 -8.283 1.00 75.13 H new ATOM 0 HG13 VAL A 5 5.775 1.202 -7.721 1.00 75.13 H new ATOM 0 HG21 VAL A 5 5.939 2.548 -10.492 1.00 43.32 H new ATOM 0 HG22 VAL A 5 7.324 2.406 -9.383 1.00 43.32 H new ATOM 0 HG23 VAL A 5 7.444 1.773 -11.043 1.00 43.32 H new ATOM 107 N TYR A 6 8.112 -1.388 -11.358 1.00 44.31 N ATOM 108 CA TYR A 6 8.969 -1.616 -12.516 1.00 31.02 C ATOM 109 C TYR A 6 8.145 -1.685 -13.798 1.00 32.21 C ATOM 110 O TYR A 6 6.919 -1.797 -13.756 1.00 45.42 O ATOM 111 CB TYR A 6 9.767 -2.909 -12.339 1.00 10.10 C ATOM 112 CG TYR A 6 11.026 -2.736 -11.520 1.00 1.02 C ATOM 113 CD1 TYR A 6 10.994 -2.826 -10.134 1.00 22.34 C ATOM 114 CD2 TYR A 6 12.247 -2.481 -12.132 1.00 22.34 C ATOM 115 CE1 TYR A 6 12.142 -2.668 -9.381 1.00 32.41 C ATOM 116 CE2 TYR A 6 13.400 -2.323 -11.387 1.00 70.51 C ATOM 117 CZ TYR A 6 13.342 -2.418 -10.012 1.00 42.42 C ATOM 118 OH TYR A 6 14.488 -2.260 -9.267 1.00 1.41 O ATOM 0 H TYR A 6 7.288 -1.988 -11.318 1.00 44.31 H new ATOM 0 HA TYR A 6 9.661 -0.778 -12.595 1.00 31.02 H new ATOM 0 HB2 TYR A 6 9.132 -3.655 -11.861 1.00 10.10 H new ATOM 0 HB3 TYR A 6 10.033 -3.299 -13.321 1.00 10.10 H new ATOM 0 HD1 TYR A 6 10.056 -3.023 -9.636 1.00 22.34 H new ATOM 0 HD2 TYR A 6 12.296 -2.405 -13.208 1.00 22.34 H new ATOM 0 HE1 TYR A 6 12.099 -2.740 -8.304 1.00 32.41 H new ATOM 0 HE2 TYR A 6 14.341 -2.126 -11.878 1.00 70.51 H new ATOM 0 HH TYR A 6 15.246 -2.091 -9.865 1.00 1.41 H new ATOM 128 N ARG A 7 8.827 -1.619 -14.936 1.00 43.23 N ATOM 129 CA ARG A 7 8.160 -1.673 -16.231 1.00 70.14 C ATOM 130 C ARG A 7 7.677 -3.088 -16.535 1.00 60.32 C ATOM 131 O ARG A 7 8.478 -3.992 -16.770 1.00 4.30 O ATOM 132 CB ARG A 7 9.105 -1.197 -17.336 1.00 71.13 C ATOM 133 CG ARG A 7 9.334 0.305 -17.336 1.00 4.41 C ATOM 134 CD ARG A 7 10.310 0.720 -16.246 1.00 21.34 C ATOM 135 NE ARG A 7 10.784 2.089 -16.427 1.00 4.00 N ATOM 136 CZ ARG A 7 11.747 2.427 -17.278 1.00 31.21 C ATOM 137 NH1 ARG A 7 12.334 1.500 -18.022 1.00 21.42 N ATOM 138 NH2 ARG A 7 12.124 3.694 -17.386 1.00 55.53 N ATOM 0 H ARG A 7 9.842 -1.528 -14.988 1.00 43.23 H new ATOM 0 HA ARG A 7 7.294 -1.012 -16.193 1.00 70.14 H new ATOM 0 HB2 ARG A 7 10.064 -1.702 -17.225 1.00 71.13 H new ATOM 0 HB3 ARG A 7 8.699 -1.494 -18.303 1.00 71.13 H new ATOM 0 HG2 ARG A 7 9.718 0.615 -18.308 1.00 4.41 H new ATOM 0 HG3 ARG A 7 8.384 0.819 -17.190 1.00 4.41 H new ATOM 0 HD2 ARG A 7 9.827 0.630 -15.273 1.00 21.34 H new ATOM 0 HD3 ARG A 7 11.161 0.039 -16.243 1.00 21.34 H new ATOM 0 HE ARG A 7 10.352 2.826 -15.870 1.00 4.00 H new ATOM 0 HH11 ARG A 7 12.047 0.525 -17.942 1.00 21.42 H new ATOM 0 HH12 ARG A 7 13.073 1.762 -18.674 1.00 21.42 H new ATOM 0 HH21 ARG A 7 11.675 4.410 -16.815 1.00 55.53 H new ATOM 0 HH22 ARG A 7 12.863 3.952 -18.040 1.00 55.53 H new ATOM 152 N GLY A 8 6.360 -3.273 -16.528 1.00 63.31 N ATOM 153 CA GLY A 8 5.793 -4.580 -16.803 1.00 63.54 C ATOM 154 C GLY A 8 4.622 -4.907 -15.898 1.00 2.10 C ATOM 155 O GLY A 8 3.778 -5.736 -16.239 1.00 53.52 O ATOM 0 H GLY A 8 5.676 -2.541 -16.337 1.00 63.31 H new ATOM 0 HA2 GLY A 8 5.467 -4.620 -17.842 1.00 63.54 H new ATOM 0 HA3 GLY A 8 6.565 -5.340 -16.682 1.00 63.54 H new ATOM 159 N ILE A 9 4.572 -4.256 -14.741 1.00 32.03 N ATOM 160 CA ILE A 9 3.496 -4.482 -13.784 1.00 31.42 C ATOM 161 C ILE A 9 2.950 -3.163 -13.248 1.00 25.24 C ATOM 162 O ILE A 9 3.704 -2.318 -12.764 1.00 24.52 O ATOM 163 CB ILE A 9 3.968 -5.349 -12.601 1.00 15.41 C ATOM 164 CG1 ILE A 9 2.814 -5.590 -11.625 1.00 52.13 C ATOM 165 CG2 ILE A 9 5.138 -4.684 -11.892 1.00 21.44 C ATOM 166 CD1 ILE A 9 1.657 -6.350 -12.234 1.00 74.32 C ATOM 0 H ILE A 9 5.264 -3.568 -14.444 1.00 32.03 H new ATOM 0 HA ILE A 9 2.705 -5.009 -14.317 1.00 31.42 H new ATOM 0 HB ILE A 9 4.301 -6.313 -12.985 1.00 15.41 H new ATOM 0 HG12 ILE A 9 3.187 -6.142 -10.763 1.00 52.13 H new ATOM 0 HG13 ILE A 9 2.454 -4.629 -11.257 1.00 52.13 H new ATOM 0 HG21 ILE A 9 5.461 -5.308 -11.059 1.00 21.44 H new ATOM 0 HG22 ILE A 9 5.964 -4.558 -12.592 1.00 21.44 H new ATOM 0 HG23 ILE A 9 4.829 -3.708 -11.517 1.00 21.44 H new ATOM 0 HD11 ILE A 9 0.876 -6.485 -11.486 1.00 74.32 H new ATOM 0 HD12 ILE A 9 1.257 -5.789 -13.079 1.00 74.32 H new ATOM 0 HD13 ILE A 9 2.003 -7.325 -12.577 1.00 74.32 H new ATOM 178 N TYR A 10 1.636 -2.994 -13.335 1.00 51.22 N ATOM 179 CA TYR A 10 0.989 -1.777 -12.859 1.00 53.14 C ATOM 180 C TYR A 10 0.871 -1.782 -11.338 1.00 52.43 C ATOM 181 O TYR A 10 0.098 -2.551 -10.767 1.00 23.31 O ATOM 182 CB TYR A 10 -0.398 -1.632 -13.489 1.00 43.11 C ATOM 183 CG TYR A 10 -0.367 -1.488 -14.994 1.00 12.10 C ATOM 184 CD1 TYR A 10 -0.352 -2.607 -15.818 1.00 43.52 C ATOM 185 CD2 TYR A 10 -0.353 -0.234 -15.592 1.00 2.24 C ATOM 186 CE1 TYR A 10 -0.323 -2.480 -17.194 1.00 31.04 C ATOM 187 CE2 TYR A 10 -0.326 -0.098 -16.966 1.00 42.20 C ATOM 188 CZ TYR A 10 -0.311 -1.224 -17.763 1.00 2.43 C ATOM 189 OH TYR A 10 -0.282 -1.092 -19.132 1.00 73.32 O ATOM 0 H TYR A 10 0.998 -3.684 -13.731 1.00 51.22 H new ATOM 0 HA TYR A 10 1.606 -0.928 -13.155 1.00 53.14 H new ATOM 0 HB2 TYR A 10 -0.999 -2.503 -13.228 1.00 43.11 H new ATOM 0 HB3 TYR A 10 -0.894 -0.762 -13.059 1.00 43.11 H new ATOM 0 HD1 TYR A 10 -0.363 -3.592 -15.376 1.00 43.52 H new ATOM 0 HD2 TYR A 10 -0.363 0.650 -14.971 1.00 2.24 H new ATOM 0 HE1 TYR A 10 -0.310 -3.360 -17.820 1.00 31.04 H new ATOM 0 HE2 TYR A 10 -0.317 0.885 -17.414 1.00 42.20 H new ATOM 0 HH TYR A 10 -0.278 -0.141 -19.369 1.00 73.32 H new ATOM 199 N ARG A 11 1.642 -0.916 -10.689 1.00 23.00 N ATOM 200 CA ARG A 11 1.626 -0.820 -9.234 1.00 52.43 C ATOM 201 C ARG A 11 2.104 0.555 -8.775 1.00 64.51 C ATOM 202 O ARG A 11 2.444 1.410 -9.593 1.00 33.11 O ATOM 203 CB ARG A 11 2.506 -1.910 -8.620 1.00 12.33 C ATOM 204 CG ARG A 11 1.834 -3.272 -8.558 1.00 3.20 C ATOM 205 CD ARG A 11 2.384 -4.112 -7.416 1.00 75.40 C ATOM 206 NE ARG A 11 1.391 -5.053 -6.902 1.00 2.41 N ATOM 207 CZ ARG A 11 0.393 -4.702 -6.099 1.00 3.45 C ATOM 208 NH1 ARG A 11 0.256 -3.438 -5.720 1.00 34.41 N ATOM 209 NH2 ARG A 11 -0.470 -5.615 -5.673 1.00 2.04 N ATOM 0 H ARG A 11 2.285 -0.271 -11.147 1.00 23.00 H new ATOM 0 HA ARG A 11 0.599 -0.960 -8.896 1.00 52.43 H new ATOM 0 HB2 ARG A 11 3.425 -1.994 -9.201 1.00 12.33 H new ATOM 0 HB3 ARG A 11 2.792 -1.609 -7.612 1.00 12.33 H new ATOM 0 HG2 ARG A 11 0.759 -3.143 -8.432 1.00 3.20 H new ATOM 0 HG3 ARG A 11 1.984 -3.796 -9.502 1.00 3.20 H new ATOM 0 HD2 ARG A 11 3.261 -4.661 -7.759 1.00 75.40 H new ATOM 0 HD3 ARG A 11 2.714 -3.457 -6.610 1.00 75.40 H new ATOM 0 HE ARG A 11 1.469 -6.033 -7.175 1.00 2.41 H new ATOM 0 HH11 ARG A 11 0.918 -2.733 -6.045 1.00 34.41 H new ATOM 0 HH12 ARG A 11 -0.511 -3.171 -5.103 1.00 34.41 H new ATOM 0 HH21 ARG A 11 -0.368 -6.588 -5.962 1.00 2.04 H new ATOM 0 HH22 ARG A 11 -1.236 -5.344 -5.056 1.00 2.04 H new ATOM 223 N ARG A 12 2.128 0.759 -7.462 1.00 63.31 N ATOM 224 CA ARG A 12 2.563 2.029 -6.894 1.00 44.12 C ATOM 225 C ARG A 12 3.514 1.804 -5.722 1.00 62.53 C ATOM 226 O ARG A 12 3.192 1.082 -4.778 1.00 74.14 O ATOM 227 CB ARG A 12 1.355 2.847 -6.434 1.00 41.04 C ATOM 228 CG ARG A 12 1.702 4.269 -6.025 1.00 25.13 C ATOM 229 CD ARG A 12 1.780 5.193 -7.230 1.00 64.31 C ATOM 230 NE ARG A 12 0.482 5.357 -7.879 1.00 23.32 N ATOM 231 CZ ARG A 12 0.309 6.015 -9.019 1.00 54.42 C ATOM 232 NH1 ARG A 12 1.345 6.568 -9.634 1.00 2.43 N ATOM 233 NH2 ARG A 12 -0.904 6.122 -9.547 1.00 60.44 N ATOM 0 H ARG A 12 1.851 0.061 -6.772 1.00 63.31 H new ATOM 0 HA ARG A 12 3.094 2.582 -7.669 1.00 44.12 H new ATOM 0 HB2 ARG A 12 0.621 2.878 -7.239 1.00 41.04 H new ATOM 0 HB3 ARG A 12 0.883 2.341 -5.592 1.00 41.04 H new ATOM 0 HG2 ARG A 12 0.951 4.641 -5.328 1.00 25.13 H new ATOM 0 HG3 ARG A 12 2.657 4.275 -5.499 1.00 25.13 H new ATOM 0 HD2 ARG A 12 2.154 6.167 -6.916 1.00 64.31 H new ATOM 0 HD3 ARG A 12 2.496 4.793 -7.948 1.00 64.31 H new ATOM 0 HE ARG A 12 -0.336 4.943 -7.432 1.00 23.32 H new ATOM 0 HH11 ARG A 12 2.279 6.489 -9.231 1.00 2.43 H new ATOM 0 HH12 ARG A 12 1.208 7.073 -10.510 1.00 2.43 H new ATOM 0 HH21 ARG A 12 -1.704 5.699 -9.077 1.00 60.44 H new ATOM 0 HH22 ARG A 12 -1.036 6.628 -10.423 1.00 60.44 H new