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+ -158:sc= -0.577 (180deg=-1.07) 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 1.329 0.000 0.000 1.00 13.00 N ATOM 2 CA LYS A 1 2.094 -0.002 -1.241 1.00 3.51 C ATOM 3 C LYS A 1 3.186 -1.067 -1.206 1.00 14.44 C ATOM 4 O LYS A 1 3.469 -1.644 -0.156 1.00 14.22 O ATOM 5 CB LYS A 1 2.718 1.375 -1.481 1.00 40.21 C ATOM 6 CG LYS A 1 1.704 2.449 -1.836 1.00 31.12 C ATOM 7 CD LYS A 1 1.174 3.148 -0.595 1.00 24.43 C ATOM 8 CE LYS A 1 -0.240 3.664 -0.807 1.00 14.03 C ATOM 9 NZ LYS A 1 -0.932 3.933 0.484 1.00 31.45 N ATOM 0 H1 LYS A 1 0.399 0.435 -0.166 1.00 13.00 H new ATOM 0 H2 LYS A 1 1.200 -0.978 0.330 1.00 13.00 H new ATOM 0 H3 LYS A 1 1.842 0.544 0.723 1.00 13.00 H new ATOM 0 HA LYS A 1 1.412 -0.233 -2.059 1.00 3.51 H new ATOM 0 HB2 LYS A 1 3.260 1.680 -0.586 1.00 40.21 H new ATOM 0 HB3 LYS A 1 3.450 1.298 -2.285 1.00 40.21 H new ATOM 0 HG2 LYS A 1 2.165 3.182 -2.498 1.00 31.12 H new ATOM 0 HG3 LYS A 1 0.875 2.001 -2.384 1.00 31.12 H new ATOM 0 HD2 LYS A 1 1.187 2.456 0.247 1.00 24.43 H new ATOM 0 HD3 LYS A 1 1.830 3.979 -0.336 1.00 24.43 H new ATOM 0 HE2 LYS A 1 -0.208 4.579 -1.399 1.00 14.03 H new ATOM 0 HE3 LYS A 1 -0.811 2.933 -1.380 1.00 14.03 H new ATOM 0 HZ1 LYS A 1 -1.893 4.283 0.296 1.00 31.45 H new ATOM 0 HZ2 LYS A 1 -0.986 3.055 1.039 1.00 31.45 H new ATOM 0 HZ3 LYS A 1 -0.401 4.649 1.020 1.00 31.45 H new ATOM 23 N TRP A 2 3.795 -1.320 -2.358 1.00 22.52 N ATOM 24 CA TRP A 2 4.857 -2.316 -2.457 1.00 50.44 C ATOM 25 C TRP A 2 6.186 -1.660 -2.816 1.00 11.43 C ATOM 26 O TRP A 2 6.265 -0.441 -2.975 1.00 31.32 O ATOM 27 CB TRP A 2 4.497 -3.372 -3.503 1.00 63.13 C ATOM 28 CG TRP A 2 5.228 -3.197 -4.800 1.00 23.40 C ATOM 29 CD1 TRP A 2 5.032 -2.212 -5.725 1.00 71.33 C ATOM 30 CD2 TRP A 2 6.271 -4.032 -5.315 1.00 70.42 C ATOM 31 NE1 TRP A 2 5.890 -2.385 -6.785 1.00 14.22 N ATOM 32 CE2 TRP A 2 6.661 -3.494 -6.557 1.00 53.31 C ATOM 33 CE3 TRP A 2 6.915 -5.181 -4.848 1.00 34.33 C ATOM 34 CZ2 TRP A 2 7.663 -4.067 -7.335 1.00 4.31 C ATOM 35 CZ3 TRP A 2 7.909 -5.749 -5.621 1.00 3.10 C ATOM 36 CH2 TRP A 2 8.277 -5.191 -6.853 1.00 34.02 C ATOM 0 H TRP A 2 3.573 -0.851 -3.236 1.00 22.52 H new ATOM 0 HA TRP A 2 4.962 -2.798 -1.485 1.00 50.44 H new ATOM 0 HB2 TRP A 2 4.717 -4.361 -3.101 1.00 63.13 H new ATOM 0 HB3 TRP A 2 3.424 -3.336 -3.691 1.00 63.13 H new ATOM 0 HD1 TRP A 2 4.309 -1.414 -5.637 1.00 71.33 H new ATOM 0 HE1 TRP A 2 5.944 -1.785 -7.608 1.00 14.22 H new ATOM 0 HE3 TRP A 2 6.640 -5.617 -3.899 1.00 34.33 H new ATOM 0 HZ2 TRP A 2 7.946 -3.640 -8.286 1.00 4.31 H new ATOM 0 HZ3 TRP A 2 8.411 -6.638 -5.270 1.00 3.10 H new ATOM 0 HH2 TRP A 2 9.060 -5.657 -7.433 1.00 34.02 H new ATOM 47 N PHE A 3 7.228 -2.474 -2.941 1.00 62.45 N ATOM 48 CA PHE A 3 8.555 -1.972 -3.280 1.00 74.25 C ATOM 49 C PHE A 3 8.511 -1.139 -4.558 1.00 74.44 C ATOM 50 O PHE A 3 7.451 -0.959 -5.158 1.00 71.44 O ATOM 51 CB PHE A 3 9.535 -3.134 -3.449 1.00 64.32 C ATOM 52 CG PHE A 3 10.555 -3.223 -2.350 1.00 12.23 C ATOM 53 CD1 PHE A 3 11.381 -2.148 -2.065 1.00 12.44 C ATOM 54 CD2 PHE A 3 10.687 -4.382 -1.602 1.00 4.45 C ATOM 55 CE1 PHE A 3 12.320 -2.226 -1.053 1.00 53.41 C ATOM 56 CE2 PHE A 3 11.624 -4.465 -0.589 1.00 21.22 C ATOM 57 CZ PHE A 3 12.442 -3.386 -0.315 1.00 61.40 C ATOM 0 H PHE A 3 7.180 -3.485 -2.813 1.00 62.45 H new ATOM 0 HA PHE A 3 8.895 -1.335 -2.463 1.00 74.25 H new ATOM 0 HB2 PHE A 3 8.975 -4.068 -3.490 1.00 64.32 H new ATOM 0 HB3 PHE A 3 10.050 -3.029 -4.404 1.00 64.32 H new ATOM 0 HD1 PHE A 3 11.290 -1.238 -2.640 1.00 12.44 H new ATOM 0 HD2 PHE A 3 10.051 -5.229 -1.813 1.00 4.45 H new ATOM 0 HE1 PHE A 3 12.957 -1.380 -0.840 1.00 53.41 H new ATOM 0 HE2 PHE A 3 11.717 -5.373 -0.012 1.00 21.22 H new ATOM 0 HZ PHE A 3 13.176 -3.450 0.475 1.00 61.40 H new ATOM 67 N ARG A 4 9.669 -0.634 -4.968 1.00 3.51 N ATOM 68 CA ARG A 4 9.764 0.182 -6.173 1.00 33.31 C ATOM 69 C ARG A 4 9.190 -0.560 -7.377 1.00 41.51 C ATOM 70 O ARG A 4 9.567 -1.698 -7.656 1.00 13.02 O ATOM 71 CB ARG A 4 11.220 0.564 -6.443 1.00 1.54 C ATOM 72 CG ARG A 4 11.647 1.855 -5.762 1.00 31.55 C ATOM 73 CD ARG A 4 12.103 1.606 -4.332 1.00 72.43 C ATOM 74 NE ARG A 4 13.368 0.878 -4.280 1.00 42.43 N ATOM 75 CZ ARG A 4 14.034 0.642 -3.156 1.00 22.15 C ATOM 76 NH1 ARG A 4 13.557 1.072 -1.996 1.00 3.52 N ATOM 77 NH2 ARG A 4 15.180 -0.027 -3.189 1.00 74.14 N ATOM 0 H ARG A 4 10.555 -0.775 -4.484 1.00 3.51 H new ATOM 0 HA ARG A 4 9.181 1.090 -6.014 1.00 33.31 H new ATOM 0 HB2 ARG A 4 11.868 -0.246 -6.107 1.00 1.54 H new ATOM 0 HB3 ARG A 4 11.367 0.664 -7.518 1.00 1.54 H new ATOM 0 HG2 ARG A 4 12.456 2.316 -6.328 1.00 31.55 H new ATOM 0 HG3 ARG A 4 10.816 2.560 -5.763 1.00 31.55 H new ATOM 0 HD2 ARG A 4 12.212 2.559 -3.815 1.00 72.43 H new ATOM 0 HD3 ARG A 4 11.337 1.041 -3.801 1.00 72.43 H new ATOM 0 HE ARG A 4 13.761 0.532 -5.155 1.00 42.43 H new ATOM 0 HH11 ARG A 4 12.676 1.586 -1.966 1.00 3.52 H new ATOM 0 HH12 ARG A 4 14.071 0.889 -1.134 1.00 3.52 H new ATOM 0 HH21 ARG A 4 15.550 -0.361 -4.079 1.00 74.14 H new ATOM 0 HH22 ARG A 4 15.690 -0.207 -2.324 1.00 74.14 H new ATOM 91 N VAL A 5 8.276 0.094 -8.088 1.00 3.14 N ATOM 92 CA VAL A 5 7.651 -0.502 -9.262 1.00 31.10 C ATOM 93 C VAL A 5 8.654 -0.658 -10.399 1.00 61.32 C ATOM 94 O VAL A 5 9.811 -0.255 -10.280 1.00 24.21 O ATOM 95 CB VAL A 5 6.461 0.343 -9.754 1.00 41.22 C ATOM 96 CG1 VAL A 5 5.447 0.540 -8.637 1.00 63.24 C ATOM 97 CG2 VAL A 5 6.945 1.683 -10.288 1.00 73.14 C ATOM 0 H VAL A 5 7.952 1.037 -7.871 1.00 3.14 H new ATOM 0 HA VAL A 5 7.289 -1.486 -8.963 1.00 31.10 H new ATOM 0 HB VAL A 5 5.970 -0.191 -10.567 1.00 41.22 H new ATOM 0 HG11 VAL A 5 4.614 1.139 -9.004 1.00 63.24 H new ATOM 0 HG12 VAL A 5 5.078 -0.430 -8.305 1.00 63.24 H new ATOM 0 HG13 VAL A 5 5.922 1.053 -7.801 1.00 63.24 H new ATOM 0 HG21 VAL A 5 6.092 2.268 -10.632 1.00 73.14 H new ATOM 0 HG22 VAL A 5 7.461 2.225 -9.496 1.00 73.14 H new ATOM 0 HG23 VAL A 5 7.630 1.517 -11.120 1.00 73.14 H new ATOM 107 N TYR A 6 8.203 -1.246 -11.502 1.00 0.41 N ATOM 108 CA TYR A 6 9.062 -1.457 -12.661 1.00 73.22 C ATOM 109 C TYR A 6 8.234 -1.584 -13.936 1.00 50.45 C ATOM 110 O TYR A 6 7.011 -1.712 -13.886 1.00 14.44 O ATOM 111 CB TYR A 6 9.915 -2.712 -12.468 1.00 4.54 C ATOM 112 CG TYR A 6 11.166 -2.473 -11.652 1.00 43.35 C ATOM 113 CD1 TYR A 6 12.302 -1.922 -12.232 1.00 4.30 C ATOM 114 CD2 TYR A 6 11.212 -2.797 -10.302 1.00 75.41 C ATOM 115 CE1 TYR A 6 13.448 -1.703 -11.491 1.00 54.41 C ATOM 116 CE2 TYR A 6 12.352 -2.580 -9.553 1.00 71.41 C ATOM 117 CZ TYR A 6 13.467 -2.033 -10.152 1.00 64.32 C ATOM 118 OH TYR A 6 14.606 -1.815 -9.410 1.00 73.34 O ATOM 0 H TYR A 6 7.248 -1.585 -11.618 1.00 0.41 H new ATOM 0 HA TYR A 6 9.717 -0.591 -12.758 1.00 73.22 H new ATOM 0 HB2 TYR A 6 9.313 -3.479 -11.980 1.00 4.54 H new ATOM 0 HB3 TYR A 6 10.198 -3.103 -13.445 1.00 4.54 H new ATOM 0 HD1 TYR A 6 12.289 -1.660 -13.280 1.00 4.30 H new ATOM 0 HD2 TYR A 6 10.341 -3.226 -9.830 1.00 75.41 H new ATOM 0 HE1 TYR A 6 14.323 -1.276 -11.958 1.00 54.41 H new ATOM 0 HE2 TYR A 6 12.370 -2.837 -8.504 1.00 71.41 H new ATOM 0 HH TYR A 6 14.453 -2.101 -8.485 1.00 73.34 H new ATOM 128 N ARG A 7 8.911 -1.547 -15.080 1.00 20.35 N ATOM 129 CA ARG A 7 8.240 -1.657 -16.369 1.00 33.20 C ATOM 130 C ARG A 7 7.807 -3.096 -16.636 1.00 12.12 C ATOM 131 O ARG A 7 8.639 -3.973 -16.863 1.00 32.34 O ATOM 132 CB ARG A 7 9.161 -1.174 -17.491 1.00 22.25 C ATOM 133 CG ARG A 7 9.864 0.137 -17.179 1.00 25.31 C ATOM 134 CD ARG A 7 8.874 1.283 -17.049 1.00 51.21 C ATOM 135 NE ARG A 7 8.245 1.610 -18.326 1.00 11.31 N ATOM 136 CZ ARG A 7 8.856 2.282 -19.295 1.00 52.42 C ATOM 137 NH1 ARG A 7 10.105 2.696 -19.134 1.00 41.10 N ATOM 138 NH2 ARG A 7 8.217 2.542 -20.429 1.00 31.50 N ATOM 0 H ARG A 7 9.924 -1.442 -15.140 1.00 20.35 H new ATOM 0 HA ARG A 7 7.351 -1.027 -16.342 1.00 33.20 H new ATOM 0 HB2 ARG A 7 9.910 -1.940 -17.690 1.00 22.25 H new ATOM 0 HB3 ARG A 7 8.577 -1.055 -18.404 1.00 22.25 H new ATOM 0 HG2 ARG A 7 10.429 0.036 -16.252 1.00 25.31 H new ATOM 0 HG3 ARG A 7 10.582 0.363 -17.968 1.00 25.31 H new ATOM 0 HD2 ARG A 7 8.105 1.017 -16.324 1.00 51.21 H new ATOM 0 HD3 ARG A 7 9.387 2.163 -16.662 1.00 51.21 H new ATOM 0 HE ARG A 7 7.284 1.306 -18.482 1.00 11.31 H new ATOM 0 HH11 ARG A 7 10.600 2.499 -18.264 1.00 41.10 H new ATOM 0 HH12 ARG A 7 10.571 3.212 -19.880 1.00 41.10 H new ATOM 0 HH21 ARG A 7 7.256 2.226 -20.557 1.00 31.50 H new ATOM 0 HH22 ARG A 7 8.687 3.058 -21.173 1.00 31.50 H new ATOM 152 N GLY A 8 6.498 -3.330 -16.606 1.00 63.12 N ATOM 153 CA GLY A 8 5.978 -4.663 -16.846 1.00 32.43 C ATOM 154 C GLY A 8 4.847 -5.022 -15.903 1.00 34.33 C ATOM 155 O GLY A 8 4.033 -5.897 -16.203 1.00 42.40 O ATOM 0 H GLY A 8 5.789 -2.620 -16.420 1.00 63.12 H new ATOM 0 HA2 GLY A 8 5.625 -4.732 -17.875 1.00 32.43 H new ATOM 0 HA3 GLY A 8 6.783 -5.389 -16.736 1.00 32.43 H new ATOM 159 N ILE A 9 4.795 -4.348 -14.759 1.00 42.42 N ATOM 160 CA ILE A 9 3.756 -4.601 -13.769 1.00 54.14 C ATOM 161 C ILE A 9 3.166 -3.296 -13.245 1.00 50.02 C ATOM 162 O ILE A 9 3.894 -2.408 -12.800 1.00 32.43 O ATOM 163 CB ILE A 9 4.296 -5.420 -12.583 1.00 31.44 C ATOM 164 CG1 ILE A 9 3.179 -5.693 -11.573 1.00 24.04 C ATOM 165 CG2 ILE A 9 5.453 -4.690 -11.917 1.00 54.43 C ATOM 166 CD1 ILE A 9 2.039 -6.509 -12.139 1.00 33.45 C ATOM 0 H ILE A 9 5.461 -3.622 -14.495 1.00 42.42 H new ATOM 0 HA ILE A 9 2.976 -5.174 -14.270 1.00 54.14 H new ATOM 0 HB ILE A 9 4.663 -6.375 -12.958 1.00 31.44 H new ATOM 0 HG12 ILE A 9 3.598 -6.216 -10.713 1.00 24.04 H new ATOM 0 HG13 ILE A 9 2.789 -4.742 -11.209 1.00 24.04 H new ATOM 0 HG21 ILE A 9 5.824 -5.282 -11.080 1.00 54.43 H new ATOM 0 HG22 ILE A 9 6.255 -4.542 -12.640 1.00 54.43 H new ATOM 0 HG23 ILE A 9 5.111 -3.722 -11.552 1.00 54.43 H new ATOM 0 HD11 ILE A 9 1.284 -6.664 -11.368 1.00 33.45 H new ATOM 0 HD12 ILE A 9 1.594 -5.978 -12.981 1.00 33.45 H new ATOM 0 HD13 ILE A 9 2.415 -7.474 -12.477 1.00 33.45 H new ATOM 178 N TYR A 10 1.843 -3.187 -13.300 1.00 23.03 N ATOM 179 CA TYR A 10 1.155 -1.990 -12.831 1.00 30.21 C ATOM 180 C TYR A 10 1.047 -1.985 -11.309 1.00 53.21 C ATOM 181 O TYR A 10 0.306 -2.776 -10.726 1.00 32.14 O ATOM 182 CB TYR A 10 -0.240 -1.902 -13.453 1.00 3.21 C ATOM 183 CG TYR A 10 -0.268 -1.168 -14.775 1.00 21.23 C ATOM 184 CD1 TYR A 10 0.681 -1.428 -15.756 1.00 71.20 C ATOM 185 CD2 TYR A 10 -1.242 -0.215 -15.042 1.00 53.40 C ATOM 186 CE1 TYR A 10 0.660 -0.760 -16.965 1.00 73.00 C ATOM 187 CE2 TYR A 10 -1.272 0.457 -16.249 1.00 11.34 C ATOM 188 CZ TYR A 10 -0.319 0.181 -17.207 1.00 10.33 C ATOM 189 OH TYR A 10 -0.344 0.850 -18.409 1.00 75.44 O ATOM 0 H TYR A 10 1.226 -3.913 -13.665 1.00 23.03 H new ATOM 0 HA TYR A 10 1.738 -1.122 -13.138 1.00 30.21 H new ATOM 0 HB2 TYR A 10 -0.628 -2.910 -13.598 1.00 3.21 H new ATOM 0 HB3 TYR A 10 -0.909 -1.400 -12.754 1.00 3.21 H new ATOM 0 HD1 TYR A 10 1.448 -2.165 -15.570 1.00 71.20 H new ATOM 0 HD2 TYR A 10 -1.989 0.005 -14.293 1.00 53.40 H new ATOM 0 HE1 TYR A 10 1.406 -0.973 -17.716 1.00 73.00 H new ATOM 0 HE2 TYR A 10 -2.037 1.194 -16.441 1.00 11.34 H new ATOM 0 HH TYR A 10 -1.097 1.477 -18.419 1.00 75.44 H new ATOM 199 N ARG A 11 1.791 -1.086 -10.673 1.00 31.22 N ATOM 200 CA ARG A 11 1.780 -0.977 -9.219 1.00 41.20 C ATOM 201 C ARG A 11 2.205 0.420 -8.776 1.00 15.23 C ATOM 202 O ARG A 11 2.500 1.282 -9.604 1.00 22.12 O ATOM 203 CB ARG A 11 2.708 -2.024 -8.601 1.00 4.24 C ATOM 204 CG ARG A 11 2.102 -3.416 -8.540 1.00 73.14 C ATOM 205 CD ARG A 11 2.687 -4.230 -7.397 1.00 43.11 C ATOM 206 NE ARG A 11 1.746 -5.229 -6.898 1.00 61.02 N ATOM 207 CZ ARG A 11 0.669 -4.930 -6.181 1.00 31.24 C ATOM 208 NH1 ARG A 11 0.398 -3.668 -5.880 1.00 11.32 N ATOM 209 NH2 ARG A 11 -0.140 -5.895 -5.763 1.00 31.42 N ATOM 0 H ARG A 11 2.409 -0.423 -11.141 1.00 31.22 H new ATOM 0 HA ARG A 11 0.762 -1.155 -8.874 1.00 41.20 H new ATOM 0 HB2 ARG A 11 3.632 -2.064 -9.178 1.00 4.24 H new ATOM 0 HB3 ARG A 11 2.976 -1.709 -7.592 1.00 4.24 H new ATOM 0 HG2 ARG A 11 1.022 -3.338 -8.417 1.00 73.14 H new ATOM 0 HG3 ARG A 11 2.279 -3.932 -9.483 1.00 73.14 H new ATOM 0 HD2 ARG A 11 3.597 -4.726 -7.734 1.00 43.11 H new ATOM 0 HD3 ARG A 11 2.971 -3.562 -6.584 1.00 43.11 H new ATOM 0 HE ARG A 11 1.926 -6.210 -7.112 1.00 61.02 H new ATOM 0 HH11 ARG A 11 1.017 -2.923 -6.199 1.00 11.32 H new ATOM 0 HH12 ARG A 11 -0.430 -3.442 -5.329 1.00 11.32 H new ATOM 0 HH21 ARG A 11 0.065 -6.867 -5.992 1.00 31.42 H new ATOM 0 HH22 ARG A 11 -0.967 -5.664 -5.212 1.00 31.42 H new ATOM 223 N ARG A 12 2.232 0.637 -7.465 1.00 35.32 N ATOM 224 CA ARG A 12 2.618 1.929 -6.912 1.00 12.13 C ATOM 225 C ARG A 12 3.585 1.754 -5.744 1.00 71.25 C ATOM 226 O ARG A 12 3.275 1.076 -4.765 1.00 33.31 O ATOM 227 CB ARG A 12 1.380 2.701 -6.451 1.00 1.12 C ATOM 228 CG ARG A 12 1.678 4.127 -6.018 1.00 50.41 C ATOM 229 CD ARG A 12 1.571 5.097 -7.185 1.00 4.25 C ATOM 230 NE ARG A 12 1.250 6.451 -6.743 1.00 14.53 N ATOM 231 CZ ARG A 12 0.967 7.448 -7.574 1.00 53.02 C ATOM 232 NH1 ARG A 12 0.966 7.243 -8.884 1.00 74.10 N ATOM 233 NH2 ARG A 12 0.684 8.653 -7.096 1.00 33.13 N ATOM 0 H ARG A 12 1.991 -0.066 -6.766 1.00 35.32 H new ATOM 0 HA ARG A 12 3.121 2.496 -7.696 1.00 12.13 H new ATOM 0 HB2 ARG A 12 0.652 2.721 -7.262 1.00 1.12 H new ATOM 0 HB3 ARG A 12 0.918 2.167 -5.621 1.00 1.12 H new ATOM 0 HG2 ARG A 12 0.983 4.423 -5.232 1.00 50.41 H new ATOM 0 HG3 ARG A 12 2.680 4.177 -5.592 1.00 50.41 H new ATOM 0 HD2 ARG A 12 2.512 5.109 -7.734 1.00 4.25 H new ATOM 0 HD3 ARG A 12 0.803 4.750 -7.876 1.00 4.25 H new ATOM 0 HE ARG A 12 1.243 6.642 -5.741 1.00 14.53 H new ATOM 0 HH11 ARG A 12 1.183 6.318 -9.256 1.00 74.10 H new ATOM 0 HH12 ARG A 12 0.748 8.010 -9.520 1.00 74.10 H new ATOM 0 HH21 ARG A 12 0.684 8.815 -6.089 1.00 33.13 H new ATOM 0 HH22 ARG A 12 0.467 9.417 -7.736 1.00 33.13 H new