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+ -151:sc= -0.207 (180deg=-1.16!) 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 0.007 0.085 -0.928 1.00 22.31 N ATOM 2 CA LYS A 1 1.319 0.512 -1.399 1.00 62.22 C ATOM 3 C LYS A 1 2.335 -0.619 -1.278 1.00 65.23 C ATOM 4 O LYS A 1 2.444 -1.259 -0.232 1.00 60.13 O ATOM 5 CB LYS A 1 1.798 1.729 -0.605 1.00 31.03 C ATOM 6 CG LYS A 1 0.822 2.893 -0.628 1.00 30.41 C ATOM 7 CD LYS A 1 1.049 3.834 0.543 1.00 35.24 C ATOM 8 CE LYS A 1 2.195 4.796 0.272 1.00 61.42 C ATOM 9 NZ LYS A 1 2.798 5.311 1.533 1.00 74.55 N ATOM 0 H1 LYS A 1 -0.732 0.614 -1.433 1.00 22.31 H new ATOM 0 H2 LYS A 1 -0.112 -0.933 -1.107 1.00 22.31 H new ATOM 0 H3 LYS A 1 -0.072 0.269 0.093 1.00 22.31 H new ATOM 0 HA LYS A 1 1.228 0.785 -2.450 1.00 62.22 H new ATOM 0 HB2 LYS A 1 1.972 1.432 0.429 1.00 31.03 H new ATOM 0 HB3 LYS A 1 2.755 2.061 -1.007 1.00 31.03 H new ATOM 0 HG2 LYS A 1 0.931 3.442 -1.563 1.00 30.41 H new ATOM 0 HG3 LYS A 1 -0.199 2.513 -0.598 1.00 30.41 H new ATOM 0 HD2 LYS A 1 0.138 4.399 0.739 1.00 35.24 H new ATOM 0 HD3 LYS A 1 1.264 3.254 1.441 1.00 35.24 H new ATOM 0 HE2 LYS A 1 2.961 4.291 -0.317 1.00 61.42 H new ATOM 0 HE3 LYS A 1 1.833 5.633 -0.325 1.00 61.42 H new ATOM 0 HZ1 LYS A 1 3.575 5.963 1.305 1.00 74.55 H new ATOM 0 HZ2 LYS A 1 2.074 5.815 2.084 1.00 74.55 H new ATOM 0 HZ3 LYS A 1 3.167 4.515 2.092 1.00 74.55 H new ATOM 23 N TRP A 2 3.078 -0.859 -2.353 1.00 53.42 N ATOM 24 CA TRP A 2 4.087 -1.912 -2.366 1.00 55.10 C ATOM 25 C TRP A 2 5.478 -1.330 -2.589 1.00 61.22 C ATOM 26 O TRP A 2 5.640 -0.117 -2.724 1.00 22.11 O ATOM 27 CB TRP A 2 3.768 -2.938 -3.455 1.00 45.20 C ATOM 28 CG TRP A 2 4.627 -2.795 -4.675 1.00 4.31 C ATOM 29 CD1 TRP A 2 4.575 -1.793 -5.601 1.00 52.43 C ATOM 30 CD2 TRP A 2 5.665 -3.684 -5.101 1.00 43.12 C ATOM 31 NE1 TRP A 2 5.518 -2.005 -6.578 1.00 33.41 N ATOM 32 CE2 TRP A 2 6.200 -3.158 -6.294 1.00 23.53 C ATOM 33 CE3 TRP A 2 6.196 -4.871 -4.591 1.00 23.52 C ATOM 34 CZ2 TRP A 2 7.238 -3.782 -6.982 1.00 1.44 C ATOM 35 CZ3 TRP A 2 7.226 -5.489 -5.275 1.00 1.21 C ATOM 36 CH2 TRP A 2 7.739 -4.943 -6.459 1.00 72.12 C ATOM 0 H TRP A 2 3.001 -0.339 -3.227 1.00 53.42 H new ATOM 0 HA TRP A 2 4.073 -2.407 -1.395 1.00 55.10 H new ATOM 0 HB2 TRP A 2 3.893 -3.941 -3.047 1.00 45.20 H new ATOM 0 HB3 TRP A 2 2.721 -2.839 -3.743 1.00 45.20 H new ATOM 0 HD1 TRP A 2 3.893 -0.956 -5.570 1.00 52.43 H new ATOM 0 HE1 TRP A 2 5.683 -1.402 -7.384 1.00 33.41 H new ATOM 0 HE3 TRP A 2 5.809 -5.299 -3.678 1.00 23.52 H new ATOM 0 HZ2 TRP A 2 7.633 -3.364 -7.896 1.00 1.44 H new ATOM 0 HZ3 TRP A 2 7.642 -6.408 -4.890 1.00 1.21 H new ATOM 0 HH2 TRP A 2 8.546 -5.448 -6.969 1.00 72.12 H new ATOM 47 N PHE A 3 6.480 -2.202 -2.627 1.00 62.25 N ATOM 48 CA PHE A 3 7.859 -1.774 -2.834 1.00 12.02 C ATOM 49 C PHE A 3 7.983 -0.930 -4.099 1.00 14.21 C ATOM 50 O PHE A 3 6.996 -0.685 -4.793 1.00 50.33 O ATOM 51 CB PHE A 3 8.784 -2.989 -2.925 1.00 43.03 C ATOM 52 CG PHE A 3 9.689 -3.144 -1.736 1.00 72.43 C ATOM 53 CD1 PHE A 3 10.543 -2.120 -1.360 1.00 61.35 C ATOM 54 CD2 PHE A 3 9.685 -4.315 -0.995 1.00 1.23 C ATOM 55 CE1 PHE A 3 11.377 -2.260 -0.267 1.00 15.14 C ATOM 56 CE2 PHE A 3 10.516 -4.460 0.100 1.00 12.12 C ATOM 57 CZ PHE A 3 11.363 -3.432 0.464 1.00 45.20 C ATOM 0 H PHE A 3 6.363 -3.209 -2.517 1.00 62.25 H new ATOM 0 HA PHE A 3 8.155 -1.163 -1.981 1.00 12.02 H new ATOM 0 HB2 PHE A 3 8.179 -3.889 -3.031 1.00 43.03 H new ATOM 0 HB3 PHE A 3 9.392 -2.906 -3.826 1.00 43.03 H new ATOM 0 HD1 PHE A 3 10.557 -1.201 -1.928 1.00 61.35 H new ATOM 0 HD2 PHE A 3 9.026 -5.123 -1.276 1.00 1.23 H new ATOM 0 HE1 PHE A 3 12.039 -1.454 0.015 1.00 15.14 H new ATOM 0 HE2 PHE A 3 10.503 -5.377 0.671 1.00 12.12 H new ATOM 0 HZ PHE A 3 12.013 -3.544 1.319 1.00 45.20 H new ATOM 67 N ARG A 4 9.201 -0.488 -4.391 1.00 43.22 N ATOM 68 CA ARG A 4 9.455 0.330 -5.571 1.00 12.30 C ATOM 69 C ARG A 4 8.956 -0.367 -6.833 1.00 41.24 C ATOM 70 O ARG A 4 9.284 -1.526 -7.086 1.00 32.44 O ATOM 71 CB ARG A 4 10.949 0.631 -5.698 1.00 24.30 C ATOM 72 CG ARG A 4 11.834 -0.593 -5.521 1.00 12.30 C ATOM 73 CD ARG A 4 13.140 -0.452 -6.287 1.00 52.40 C ATOM 74 NE ARG A 4 14.089 0.416 -5.595 1.00 24.43 N ATOM 75 CZ ARG A 4 15.202 0.881 -6.153 1.00 34.34 C ATOM 76 NH1 ARG A 4 15.502 0.564 -7.405 1.00 31.25 N ATOM 77 NH2 ARG A 4 16.016 1.665 -5.458 1.00 31.01 N ATOM 0 H ARG A 4 10.028 -0.682 -3.827 1.00 43.22 H new ATOM 0 HA ARG A 4 8.912 1.268 -5.456 1.00 12.30 H new ATOM 0 HB2 ARG A 4 11.141 1.069 -6.677 1.00 24.30 H new ATOM 0 HB3 ARG A 4 11.225 1.379 -4.955 1.00 24.30 H new ATOM 0 HG2 ARG A 4 12.046 -0.740 -4.462 1.00 12.30 H new ATOM 0 HG3 ARG A 4 11.303 -1.480 -5.866 1.00 12.30 H new ATOM 0 HD2 ARG A 4 13.586 -1.437 -6.428 1.00 52.40 H new ATOM 0 HD3 ARG A 4 12.937 -0.049 -7.279 1.00 52.40 H new ATOM 0 HE ARG A 4 13.887 0.680 -4.631 1.00 24.43 H new ATOM 0 HH11 ARG A 4 14.878 -0.038 -7.942 1.00 31.25 H new ATOM 0 HH12 ARG A 4 16.357 0.922 -7.831 1.00 31.25 H new ATOM 0 HH21 ARG A 4 15.788 1.911 -4.495 1.00 31.01 H new ATOM 0 HH22 ARG A 4 16.870 2.022 -5.887 1.00 31.01 H new ATOM 91 N VAL A 5 8.161 0.348 -7.623 1.00 42.13 N ATOM 92 CA VAL A 5 7.617 -0.201 -8.860 1.00 25.13 C ATOM 93 C VAL A 5 8.712 -0.396 -9.903 1.00 2.14 C ATOM 94 O VAL A 5 9.815 0.135 -9.767 1.00 54.44 O ATOM 95 CB VAL A 5 6.522 0.710 -9.445 1.00 4.42 C ATOM 96 CG1 VAL A 5 5.423 0.949 -8.421 1.00 72.03 C ATOM 97 CG2 VAL A 5 7.121 2.028 -9.914 1.00 11.04 C ATOM 0 H VAL A 5 7.879 1.309 -7.428 1.00 42.13 H new ATOM 0 HA VAL A 5 7.180 -1.168 -8.612 1.00 25.13 H new ATOM 0 HB VAL A 5 6.080 0.211 -10.307 1.00 4.42 H new ATOM 0 HG11 VAL A 5 4.658 1.595 -8.852 1.00 72.03 H new ATOM 0 HG12 VAL A 5 4.976 -0.004 -8.138 1.00 72.03 H new ATOM 0 HG13 VAL A 5 5.846 1.428 -7.538 1.00 72.03 H new ATOM 0 HG21 VAL A 5 6.333 2.660 -10.325 1.00 11.04 H new ATOM 0 HG22 VAL A 5 7.590 2.535 -9.071 1.00 11.04 H new ATOM 0 HG23 VAL A 5 7.869 1.835 -10.683 1.00 11.04 H new ATOM 107 N TYR A 6 8.401 -1.160 -10.943 1.00 73.42 N ATOM 108 CA TYR A 6 9.359 -1.427 -12.009 1.00 73.45 C ATOM 109 C TYR A 6 8.658 -1.514 -13.362 1.00 63.01 C ATOM 110 O TYR A 6 7.441 -1.682 -13.434 1.00 12.24 O ATOM 111 CB TYR A 6 10.115 -2.727 -11.730 1.00 63.12 C ATOM 112 CG TYR A 6 11.509 -2.755 -12.317 1.00 55.20 C ATOM 113 CD1 TYR A 6 12.567 -2.124 -11.674 1.00 72.21 C ATOM 114 CD2 TYR A 6 11.767 -3.410 -13.514 1.00 73.44 C ATOM 115 CE1 TYR A 6 13.841 -2.146 -12.207 1.00 23.14 C ATOM 116 CE2 TYR A 6 13.038 -3.439 -14.054 1.00 2.35 C ATOM 117 CZ TYR A 6 14.072 -2.805 -13.396 1.00 60.12 C ATOM 118 OH TYR A 6 15.340 -2.830 -13.931 1.00 12.23 O ATOM 0 H TYR A 6 7.493 -1.606 -11.071 1.00 73.42 H new ATOM 0 HA TYR A 6 10.069 -0.601 -12.040 1.00 73.45 H new ATOM 0 HB2 TYR A 6 10.181 -2.875 -10.652 1.00 63.12 H new ATOM 0 HB3 TYR A 6 9.543 -3.563 -12.132 1.00 63.12 H new ATOM 0 HD1 TYR A 6 12.390 -1.608 -10.742 1.00 72.21 H new ATOM 0 HD2 TYR A 6 10.959 -3.906 -14.032 1.00 73.44 H new ATOM 0 HE1 TYR A 6 14.652 -1.650 -11.695 1.00 23.14 H new ATOM 0 HE2 TYR A 6 13.221 -3.955 -14.985 1.00 2.35 H new ATOM 0 HH TYR A 6 15.331 -3.336 -14.770 1.00 12.23 H new ATOM 128 N ARG A 7 9.437 -1.399 -14.433 1.00 2.03 N ATOM 129 CA ARG A 7 8.893 -1.464 -15.784 1.00 2.52 C ATOM 130 C ARG A 7 8.483 -2.890 -16.137 1.00 64.23 C ATOM 131 O ARG A 7 9.330 -3.767 -16.303 1.00 61.20 O ATOM 132 CB ARG A 7 9.920 -0.951 -16.795 1.00 63.11 C ATOM 133 CG ARG A 7 10.580 0.355 -16.385 1.00 13.43 C ATOM 134 CD ARG A 7 9.555 1.464 -16.203 1.00 74.13 C ATOM 135 NE ARG A 7 8.912 1.827 -17.464 1.00 31.45 N ATOM 136 CZ ARG A 7 8.053 2.832 -17.588 1.00 10.44 C ATOM 137 NH1 ARG A 7 7.736 3.572 -16.534 1.00 31.43 N ATOM 138 NH2 ARG A 7 7.510 3.101 -18.768 1.00 73.42 N ATOM 0 H ARG A 7 10.447 -1.260 -14.391 1.00 2.03 H new ATOM 0 HA ARG A 7 8.007 -0.830 -15.823 1.00 2.52 H new ATOM 0 HB2 ARG A 7 10.690 -1.709 -16.934 1.00 63.11 H new ATOM 0 HB3 ARG A 7 9.431 -0.814 -17.759 1.00 63.11 H new ATOM 0 HG2 ARG A 7 11.130 0.210 -15.455 1.00 13.43 H new ATOM 0 HG3 ARG A 7 11.307 0.650 -17.142 1.00 13.43 H new ATOM 0 HD2 ARG A 7 8.797 1.143 -15.489 1.00 74.13 H new ATOM 0 HD3 ARG A 7 10.042 2.342 -15.778 1.00 74.13 H new ATOM 0 HE ARG A 7 9.135 1.278 -18.294 1.00 31.45 H new ATOM 0 HH11 ARG A 7 8.152 3.370 -15.625 1.00 31.43 H new ATOM 0 HH12 ARG A 7 7.076 4.343 -16.632 1.00 31.43 H new ATOM 0 HH21 ARG A 7 7.752 2.536 -19.582 1.00 73.42 H new ATOM 0 HH22 ARG A 7 6.850 3.873 -18.862 1.00 73.42 H new ATOM 152 N GLY A 8 7.178 -3.115 -16.251 1.00 13.24 N ATOM 153 CA GLY A 8 6.678 -4.436 -16.583 1.00 24.31 C ATOM 154 C GLY A 8 5.456 -4.815 -15.771 1.00 32.21 C ATOM 155 O GLY A 8 4.688 -5.694 -16.166 1.00 3.54 O ATOM 0 H GLY A 8 6.457 -2.405 -16.119 1.00 13.24 H new ATOM 0 HA2 GLY A 8 6.430 -4.471 -17.644 1.00 24.31 H new ATOM 0 HA3 GLY A 8 7.465 -5.172 -16.415 1.00 24.31 H new ATOM 159 N ILE A 9 5.275 -4.153 -14.633 1.00 73.22 N ATOM 160 CA ILE A 9 4.137 -4.426 -13.764 1.00 21.32 C ATOM 161 C ILE A 9 3.511 -3.132 -13.255 1.00 73.32 C ATOM 162 O ILE A 9 4.198 -2.274 -12.701 1.00 53.55 O ATOM 163 CB ILE A 9 4.545 -5.294 -12.559 1.00 21.23 C ATOM 164 CG1 ILE A 9 3.330 -5.582 -11.675 1.00 13.22 C ATOM 165 CG2 ILE A 9 5.639 -4.606 -11.756 1.00 43.25 C ATOM 166 CD1 ILE A 9 2.235 -6.348 -12.383 1.00 70.25 C ATOM 0 H ILE A 9 5.902 -3.424 -14.292 1.00 73.22 H new ATOM 0 HA ILE A 9 3.406 -4.970 -14.363 1.00 21.32 H new ATOM 0 HB ILE A 9 4.935 -6.242 -12.929 1.00 21.23 H new ATOM 0 HG12 ILE A 9 3.653 -6.149 -10.802 1.00 13.22 H new ATOM 0 HG13 ILE A 9 2.924 -4.638 -11.310 1.00 13.22 H new ATOM 0 HG21 ILE A 9 5.916 -5.232 -10.908 1.00 43.25 H new ATOM 0 HG22 ILE A 9 6.511 -4.447 -12.390 1.00 43.25 H new ATOM 0 HG23 ILE A 9 5.275 -3.645 -11.394 1.00 43.25 H new ATOM 0 HD11 ILE A 9 1.406 -6.516 -11.696 1.00 70.25 H new ATOM 0 HD12 ILE A 9 1.885 -5.773 -13.240 1.00 70.25 H new ATOM 0 HD13 ILE A 9 2.624 -7.307 -12.724 1.00 70.25 H new ATOM 178 N TYR A 10 2.203 -3.000 -13.445 1.00 72.23 N ATOM 179 CA TYR A 10 1.483 -1.811 -13.006 1.00 51.45 C ATOM 180 C TYR A 10 1.251 -1.839 -11.499 1.00 24.22 C ATOM 181 O TYR A 10 0.462 -2.639 -10.996 1.00 23.22 O ATOM 182 CB TYR A 10 0.144 -1.701 -13.737 1.00 52.44 C ATOM 183 CG TYR A 10 0.237 -0.989 -15.068 1.00 11.40 C ATOM 184 CD1 TYR A 10 1.225 -1.320 -15.988 1.00 15.14 C ATOM 185 CD2 TYR A 10 -0.662 0.016 -15.405 1.00 62.23 C ATOM 186 CE1 TYR A 10 1.314 -0.672 -17.204 1.00 40.33 C ATOM 187 CE2 TYR A 10 -0.581 0.668 -16.620 1.00 43.32 C ATOM 188 CZ TYR A 10 0.409 0.321 -17.516 1.00 51.22 C ATOM 189 OH TYR A 10 0.494 0.970 -18.727 1.00 32.22 O ATOM 0 H TYR A 10 1.620 -3.702 -13.900 1.00 72.23 H new ATOM 0 HA TYR A 10 2.093 -0.940 -13.245 1.00 51.45 H new ATOM 0 HB2 TYR A 10 -0.256 -2.702 -13.897 1.00 52.44 H new ATOM 0 HB3 TYR A 10 -0.565 -1.172 -13.100 1.00 52.44 H new ATOM 0 HD1 TYR A 10 1.935 -2.097 -15.748 1.00 15.14 H new ATOM 0 HD2 TYR A 10 -1.437 0.292 -14.705 1.00 62.23 H new ATOM 0 HE1 TYR A 10 2.088 -0.941 -17.907 1.00 40.33 H new ATOM 0 HE2 TYR A 10 -1.289 1.445 -16.867 1.00 43.32 H new ATOM 0 HH TYR A 10 -0.218 1.640 -18.790 1.00 32.22 H new ATOM 199 N ARG A 11 1.945 -0.960 -10.783 1.00 50.35 N ATOM 200 CA ARG A 11 1.816 -0.883 -9.333 1.00 64.32 C ATOM 201 C ARG A 11 2.167 0.514 -8.829 1.00 73.32 C ATOM 202 O ARG A 11 2.535 1.392 -9.610 1.00 32.33 O ATOM 203 CB ARG A 11 2.721 -1.920 -8.664 1.00 70.14 C ATOM 204 CG ARG A 11 2.154 -3.330 -8.691 1.00 23.22 C ATOM 205 CD ARG A 11 2.922 -4.257 -7.761 1.00 1.41 C ATOM 206 NE ARG A 11 2.098 -5.368 -7.293 1.00 24.10 N ATOM 207 CZ ARG A 11 1.082 -5.225 -6.450 1.00 21.54 C ATOM 208 NH1 ARG A 11 0.766 -4.025 -5.984 1.00 52.24 N ATOM 209 NH2 ARG A 11 0.379 -6.285 -6.070 1.00 65.22 N ATOM 0 H ARG A 11 2.602 -0.291 -11.184 1.00 50.35 H new ATOM 0 HA ARG A 11 0.778 -1.094 -9.074 1.00 64.32 H new ATOM 0 HB2 ARG A 11 3.691 -1.918 -9.161 1.00 70.14 H new ATOM 0 HB3 ARG A 11 2.893 -1.626 -7.628 1.00 70.14 H new ATOM 0 HG2 ARG A 11 1.104 -3.307 -8.398 1.00 23.22 H new ATOM 0 HG3 ARG A 11 2.193 -3.720 -9.708 1.00 23.22 H new ATOM 0 HD2 ARG A 11 3.797 -4.648 -8.280 1.00 1.41 H new ATOM 0 HD3 ARG A 11 3.287 -3.690 -6.904 1.00 1.41 H new ATOM 0 HE ARG A 11 2.315 -6.305 -7.632 1.00 24.10 H new ATOM 0 HH11 ARG A 11 1.304 -3.208 -6.273 1.00 52.24 H new ATOM 0 HH12 ARG A 11 -0.015 -3.919 -5.337 1.00 52.24 H new ATOM 0 HH21 ARG A 11 0.619 -7.210 -6.426 1.00 65.22 H new ATOM 0 HH22 ARG A 11 -0.401 -6.174 -5.422 1.00 65.22 H new ATOM 223 N ARG A 12 2.049 0.712 -7.520 1.00 72.33 N ATOM 224 CA ARG A 12 2.351 2.002 -6.913 1.00 20.15 C ATOM 225 C ARG A 12 3.177 1.824 -5.642 1.00 1.20 C ATOM 226 O ARG A 12 2.878 0.968 -4.810 1.00 35.13 O ATOM 227 CB ARG A 12 1.058 2.754 -6.592 1.00 1.10 C ATOM 228 CG ARG A 12 1.224 4.265 -6.559 1.00 24.42 C ATOM 229 CD ARG A 12 1.006 4.879 -7.932 1.00 51.34 C ATOM 230 NE ARG A 12 -0.412 5.048 -8.237 1.00 73.03 N ATOM 231 CZ ARG A 12 -0.878 5.288 -9.458 1.00 72.30 C ATOM 232 NH1 ARG A 12 -0.042 5.386 -10.483 1.00 35.04 N ATOM 233 NH2 ARG A 12 -2.183 5.429 -9.656 1.00 4.12 N ATOM 0 H ARG A 12 1.746 -0.004 -6.860 1.00 72.33 H new ATOM 0 HA ARG A 12 2.934 2.584 -7.627 1.00 20.15 H new ATOM 0 HB2 ARG A 12 0.304 2.496 -7.335 1.00 1.10 H new ATOM 0 HB3 ARG A 12 0.682 2.417 -5.626 1.00 1.10 H new ATOM 0 HG2 ARG A 12 0.516 4.695 -5.850 1.00 24.42 H new ATOM 0 HG3 ARG A 12 2.223 4.515 -6.202 1.00 24.42 H new ATOM 0 HD2 ARG A 12 1.505 5.847 -7.980 1.00 51.34 H new ATOM 0 HD3 ARG A 12 1.467 4.245 -8.690 1.00 51.34 H new ATOM 0 HE ARG A 12 -1.082 4.978 -7.471 1.00 73.03 H new ATOM 0 HH11 ARG A 12 0.961 5.277 -10.335 1.00 35.04 H new ATOM 0 HH12 ARG A 12 -0.402 5.570 -11.419 1.00 35.04 H new ATOM 0 HH21 ARG A 12 -2.829 5.353 -8.870 1.00 4.12 H new ATOM 0 HH22 ARG A 12 -2.540 5.613 -10.594 1.00 4.12 H new