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+ 170:sc= -0.0319 (180deg=-0.224) 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 -0.009 0.567 -1.262 1.00 61.42 N ATOM 2 CA LYS A 1 1.339 0.928 -1.683 1.00 44.31 C ATOM 3 C LYS A 1 2.287 -0.260 -1.555 1.00 32.24 C ATOM 4 O LYS A 1 2.320 -0.930 -0.523 1.00 31.44 O ATOM 5 CB LYS A 1 1.859 2.101 -0.848 1.00 62.04 C ATOM 6 CG LYS A 1 1.855 1.832 0.647 1.00 42.35 C ATOM 7 CD LYS A 1 2.379 3.025 1.429 1.00 50.02 C ATOM 8 CE LYS A 1 2.531 2.699 2.907 1.00 63.14 C ATOM 9 NZ LYS A 1 3.633 3.479 3.536 1.00 33.21 N ATOM 0 H1 LYS A 1 -0.593 1.425 -1.196 1.00 61.42 H new ATOM 0 H2 LYS A 1 -0.427 -0.084 -1.957 1.00 61.42 H new ATOM 0 H3 LYS A 1 0.030 0.102 -0.332 1.00 61.42 H new ATOM 0 HA LYS A 1 1.297 1.225 -2.731 1.00 44.31 H new ATOM 0 HB2 LYS A 1 2.875 2.338 -1.163 1.00 62.04 H new ATOM 0 HB3 LYS A 1 1.248 2.980 -1.052 1.00 62.04 H new ATOM 0 HG2 LYS A 1 0.841 1.599 0.973 1.00 42.35 H new ATOM 0 HG3 LYS A 1 2.468 0.957 0.862 1.00 42.35 H new ATOM 0 HD2 LYS A 1 3.342 3.333 1.022 1.00 50.02 H new ATOM 0 HD3 LYS A 1 1.698 3.868 1.309 1.00 50.02 H new ATOM 0 HE2 LYS A 1 1.595 2.911 3.424 1.00 63.14 H new ATOM 0 HE3 LYS A 1 2.727 1.633 3.026 1.00 63.14 H new ATOM 0 HZ1 LYS A 1 3.705 3.229 4.543 1.00 33.21 H new ATOM 0 HZ2 LYS A 1 4.531 3.258 3.060 1.00 33.21 H new ATOM 0 HZ3 LYS A 1 3.434 4.496 3.445 1.00 33.21 H new ATOM 23 N TRP A 2 3.056 -0.514 -2.607 1.00 75.33 N ATOM 24 CA TRP A 2 4.005 -1.622 -2.611 1.00 11.34 C ATOM 25 C TRP A 2 5.422 -1.123 -2.868 1.00 43.33 C ATOM 26 O TRP A 2 5.648 0.076 -3.034 1.00 3.20 O ATOM 27 CB TRP A 2 3.613 -2.653 -3.670 1.00 44.23 C ATOM 28 CG TRP A 2 4.459 -2.585 -4.906 1.00 52.11 C ATOM 29 CD1 TRP A 2 4.446 -1.603 -5.855 1.00 10.20 C ATOM 30 CD2 TRP A 2 5.440 -3.539 -5.327 1.00 34.32 C ATOM 31 NE1 TRP A 2 5.360 -1.889 -6.840 1.00 72.23 N ATOM 32 CE2 TRP A 2 5.983 -3.071 -6.539 1.00 60.32 C ATOM 33 CE3 TRP A 2 5.913 -4.742 -4.797 1.00 22.35 C ATOM 34 CZ2 TRP A 2 6.974 -3.766 -7.228 1.00 11.03 C ATOM 35 CZ3 TRP A 2 6.897 -5.431 -5.481 1.00 55.32 C ATOM 36 CH2 TRP A 2 7.419 -4.941 -6.686 1.00 31.03 C ATOM 0 H TRP A 2 3.041 0.032 -3.469 1.00 75.33 H new ATOM 0 HA TRP A 2 3.979 -2.094 -1.629 1.00 11.34 H new ATOM 0 HB2 TRP A 2 3.689 -3.652 -3.240 1.00 44.23 H new ATOM 0 HB3 TRP A 2 2.569 -2.503 -3.944 1.00 44.23 H new ATOM 0 HD1 TRP A 2 3.811 -0.730 -5.834 1.00 10.20 H new ATOM 0 HE1 TRP A 2 5.545 -1.314 -7.662 1.00 72.23 H new ATOM 0 HE3 TRP A 2 5.517 -5.127 -3.869 1.00 22.35 H new ATOM 0 HZ2 TRP A 2 7.377 -3.391 -8.157 1.00 11.03 H new ATOM 0 HZ3 TRP A 2 7.270 -6.362 -5.080 1.00 55.32 H new ATOM 0 HH2 TRP A 2 8.188 -5.502 -7.197 1.00 31.03 H new ATOM 47 N PHE A 3 6.374 -2.049 -2.901 1.00 64.22 N ATOM 48 CA PHE A 3 7.771 -1.702 -3.138 1.00 72.43 C ATOM 49 C PHE A 3 7.920 -0.895 -4.425 1.00 30.24 C ATOM 50 O PHE A 3 6.937 -0.612 -5.110 1.00 1.13 O ATOM 51 CB PHE A 3 8.627 -2.968 -3.215 1.00 71.30 C ATOM 52 CG PHE A 3 9.541 -3.146 -2.036 1.00 74.44 C ATOM 53 CD1 PHE A 3 10.457 -2.164 -1.699 1.00 10.44 C ATOM 54 CD2 PHE A 3 9.484 -4.297 -1.266 1.00 55.05 C ATOM 55 CE1 PHE A 3 11.299 -2.324 -0.614 1.00 61.13 C ATOM 56 CE2 PHE A 3 10.323 -4.463 -0.181 1.00 13.11 C ATOM 57 CZ PHE A 3 11.232 -3.476 0.145 1.00 44.12 C ATOM 0 H PHE A 3 6.204 -3.046 -2.767 1.00 64.22 H new ATOM 0 HA PHE A 3 8.114 -1.090 -2.304 1.00 72.43 H new ATOM 0 HB2 PHE A 3 7.972 -3.836 -3.291 1.00 71.30 H new ATOM 0 HB3 PHE A 3 9.224 -2.938 -4.126 1.00 71.30 H new ATOM 0 HD1 PHE A 3 10.515 -1.262 -2.291 1.00 10.44 H new ATOM 0 HD2 PHE A 3 8.776 -5.073 -1.517 1.00 55.05 H new ATOM 0 HE1 PHE A 3 12.008 -1.550 -0.360 1.00 61.13 H new ATOM 0 HE2 PHE A 3 10.268 -5.364 0.412 1.00 13.11 H new ATOM 0 HZ PHE A 3 11.889 -3.605 0.992 1.00 44.12 H new ATOM 67 N ARG A 4 9.156 -0.528 -4.745 1.00 42.35 N ATOM 68 CA ARG A 4 9.435 0.248 -5.948 1.00 13.21 C ATOM 69 C ARG A 4 8.879 -0.449 -7.186 1.00 33.10 C ATOM 70 O ARG A 4 9.152 -1.625 -7.424 1.00 63.54 O ATOM 71 CB ARG A 4 10.941 0.463 -6.104 1.00 42.51 C ATOM 72 CG ARG A 4 11.301 1.750 -6.829 1.00 13.21 C ATOM 73 CD ARG A 4 12.762 2.117 -6.622 1.00 30.33 C ATOM 74 NE ARG A 4 13.633 1.463 -7.594 1.00 65.03 N ATOM 75 CZ ARG A 4 13.745 1.852 -8.860 1.00 34.24 C ATOM 76 NH1 ARG A 4 13.043 2.886 -9.303 1.00 21.22 N ATOM 77 NH2 ARG A 4 14.559 1.206 -9.684 1.00 62.03 N ATOM 0 H ARG A 4 9.980 -0.755 -4.189 1.00 42.35 H new ATOM 0 HA ARG A 4 8.945 1.216 -5.847 1.00 13.21 H new ATOM 0 HB2 ARG A 4 11.402 0.471 -5.117 1.00 42.51 H new ATOM 0 HB3 ARG A 4 11.366 -0.381 -6.647 1.00 42.51 H new ATOM 0 HG2 ARG A 4 11.101 1.637 -7.894 1.00 13.21 H new ATOM 0 HG3 ARG A 4 10.667 2.561 -6.470 1.00 13.21 H new ATOM 0 HD2 ARG A 4 12.879 3.198 -6.700 1.00 30.33 H new ATOM 0 HD3 ARG A 4 13.067 1.835 -5.614 1.00 30.33 H new ATOM 0 HE ARG A 4 14.186 0.664 -7.285 1.00 65.03 H new ATOM 0 HH11 ARG A 4 12.416 3.384 -8.672 1.00 21.22 H new ATOM 0 HH12 ARG A 4 13.130 3.183 -10.275 1.00 21.22 H new ATOM 0 HH21 ARG A 4 15.100 0.410 -9.346 1.00 62.03 H new ATOM 0 HH22 ARG A 4 14.644 1.505 -10.655 1.00 62.03 H new ATOM 91 N VAL A 5 8.096 0.285 -7.971 1.00 32.43 N ATOM 92 CA VAL A 5 7.501 -0.263 -9.184 1.00 45.44 C ATOM 93 C VAL A 5 8.565 -0.540 -10.241 1.00 4.14 C ATOM 94 O VAL A 5 9.561 0.178 -10.338 1.00 13.43 O ATOM 95 CB VAL A 5 6.446 0.693 -9.773 1.00 24.12 C ATOM 96 CG1 VAL A 5 5.377 1.009 -8.739 1.00 14.41 C ATOM 97 CG2 VAL A 5 7.105 1.968 -10.278 1.00 23.34 C ATOM 0 H VAL A 5 7.859 1.260 -7.788 1.00 32.43 H new ATOM 0 HA VAL A 5 7.017 -1.199 -8.904 1.00 45.44 H new ATOM 0 HB VAL A 5 5.966 0.201 -10.619 1.00 24.12 H new ATOM 0 HG11 VAL A 5 4.640 1.685 -9.172 1.00 14.41 H new ATOM 0 HG12 VAL A 5 4.885 0.086 -8.430 1.00 14.41 H new ATOM 0 HG13 VAL A 5 5.838 1.482 -7.872 1.00 14.41 H new ATOM 0 HG21 VAL A 5 6.345 2.632 -10.691 1.00 23.34 H new ATOM 0 HG22 VAL A 5 7.613 2.467 -9.452 1.00 23.34 H new ATOM 0 HG23 VAL A 5 7.830 1.720 -11.053 1.00 23.34 H new ATOM 107 N TYR A 6 8.348 -1.586 -11.030 1.00 44.44 N ATOM 108 CA TYR A 6 9.290 -1.960 -12.079 1.00 53.42 C ATOM 109 C TYR A 6 8.580 -2.104 -13.422 1.00 30.31 C ATOM 110 O TYR A 6 7.369 -2.321 -13.477 1.00 23.04 O ATOM 111 CB TYR A 6 9.994 -3.269 -11.718 1.00 50.43 C ATOM 112 CG TYR A 6 11.363 -3.412 -12.345 1.00 34.54 C ATOM 113 CD1 TYR A 6 12.405 -2.567 -11.985 1.00 0.12 C ATOM 114 CD2 TYR A 6 11.613 -4.393 -13.297 1.00 4.24 C ATOM 115 CE1 TYR A 6 13.657 -2.694 -12.555 1.00 20.02 C ATOM 116 CE2 TYR A 6 12.863 -4.528 -13.871 1.00 35.13 C ATOM 117 CZ TYR A 6 13.881 -3.676 -13.497 1.00 31.42 C ATOM 118 OH TYR A 6 15.126 -3.807 -14.067 1.00 63.04 O ATOM 0 H TYR A 6 7.529 -2.190 -10.964 1.00 44.44 H new ATOM 0 HA TYR A 6 10.033 -1.167 -12.165 1.00 53.42 H new ATOM 0 HB2 TYR A 6 10.091 -3.333 -10.634 1.00 50.43 H new ATOM 0 HB3 TYR A 6 9.370 -4.106 -12.032 1.00 50.43 H new ATOM 0 HD1 TYR A 6 12.233 -1.798 -11.247 1.00 0.12 H new ATOM 0 HD2 TYR A 6 10.818 -5.061 -13.593 1.00 4.24 H new ATOM 0 HE1 TYR A 6 14.456 -2.028 -12.264 1.00 20.02 H new ATOM 0 HE2 TYR A 6 13.042 -5.297 -14.608 1.00 35.13 H new ATOM 0 HH TYR A 6 15.115 -4.547 -14.710 1.00 63.04 H new ATOM 128 N ARG A 7 9.343 -1.983 -14.503 1.00 62.42 N ATOM 129 CA ARG A 7 8.789 -2.100 -15.847 1.00 11.24 C ATOM 130 C ARG A 7 8.364 -3.536 -16.137 1.00 24.52 C ATOM 131 O ARG A 7 9.199 -4.436 -16.225 1.00 4.44 O ATOM 132 CB ARG A 7 9.813 -1.640 -16.886 1.00 10.54 C ATOM 133 CG ARG A 7 9.967 -0.129 -16.961 1.00 63.31 C ATOM 134 CD ARG A 7 10.766 0.409 -15.784 1.00 64.54 C ATOM 135 NE ARG A 7 11.302 1.741 -16.050 1.00 11.13 N ATOM 136 CZ ARG A 7 12.240 2.318 -15.306 1.00 74.23 C ATOM 137 NH1 ARG A 7 12.743 1.682 -14.258 1.00 22.33 N ATOM 138 NH2 ARG A 7 12.676 3.533 -15.612 1.00 11.12 N ATOM 0 H ARG A 7 10.347 -1.804 -14.475 1.00 62.42 H new ATOM 0 HA ARG A 7 7.909 -1.460 -15.907 1.00 11.24 H new ATOM 0 HB2 ARG A 7 10.780 -2.084 -16.652 1.00 10.54 H new ATOM 0 HB3 ARG A 7 9.518 -2.016 -17.866 1.00 10.54 H new ATOM 0 HG2 ARG A 7 10.463 0.141 -17.893 1.00 63.31 H new ATOM 0 HG3 ARG A 7 8.982 0.338 -16.977 1.00 63.31 H new ATOM 0 HD2 ARG A 7 10.130 0.444 -14.900 1.00 64.54 H new ATOM 0 HD3 ARG A 7 11.586 -0.274 -15.560 1.00 64.54 H new ATOM 0 HE ARG A 7 10.937 2.257 -16.851 1.00 11.13 H new ATOM 0 HH11 ARG A 7 12.410 0.747 -14.021 1.00 22.33 H new ATOM 0 HH12 ARG A 7 13.463 2.127 -13.689 1.00 22.33 H new ATOM 0 HH21 ARG A 7 12.291 4.025 -16.419 1.00 11.12 H new ATOM 0 HH22 ARG A 7 13.396 3.975 -15.041 1.00 11.12 H new ATOM 152 N GLY A 8 7.059 -3.744 -16.284 1.00 63.44 N ATOM 153 CA GLY A 8 6.547 -5.073 -16.562 1.00 73.33 C ATOM 154 C GLY A 8 5.303 -5.395 -15.758 1.00 0.04 C ATOM 155 O GLY A 8 4.536 -6.288 -16.119 1.00 54.51 O ATOM 0 H GLY A 8 6.348 -3.016 -16.216 1.00 63.44 H new ATOM 0 HA2 GLY A 8 6.321 -5.157 -17.625 1.00 73.33 H new ATOM 0 HA3 GLY A 8 7.319 -5.810 -16.342 1.00 73.33 H new ATOM 159 N ILE A 9 5.104 -4.668 -14.663 1.00 70.13 N ATOM 160 CA ILE A 9 3.945 -4.882 -13.805 1.00 41.33 C ATOM 161 C ILE A 9 3.329 -3.555 -13.374 1.00 34.41 C ATOM 162 O ILE A 9 4.018 -2.679 -12.851 1.00 32.54 O ATOM 163 CB ILE A 9 4.316 -5.695 -12.551 1.00 14.21 C ATOM 164 CG1 ILE A 9 3.078 -5.923 -11.680 1.00 42.33 C ATOM 165 CG2 ILE A 9 5.403 -4.982 -11.760 1.00 34.51 C ATOM 166 CD1 ILE A 9 2.003 -6.740 -12.361 1.00 54.01 C ATOM 0 H ILE A 9 5.730 -3.926 -14.350 1.00 70.13 H new ATOM 0 HA ILE A 9 3.218 -5.445 -14.390 1.00 41.33 H new ATOM 0 HB ILE A 9 4.700 -6.666 -12.865 1.00 14.21 H new ATOM 0 HG12 ILE A 9 3.378 -6.426 -10.761 1.00 42.33 H new ATOM 0 HG13 ILE A 9 2.662 -4.957 -11.394 1.00 42.33 H new ATOM 0 HG21 ILE A 9 5.654 -5.569 -10.877 1.00 34.51 H new ATOM 0 HG22 ILE A 9 6.290 -4.866 -12.383 1.00 34.51 H new ATOM 0 HG23 ILE A 9 5.044 -4.000 -11.453 1.00 34.51 H new ATOM 0 HD11 ILE A 9 1.156 -6.862 -11.686 1.00 54.01 H new ATOM 0 HD12 ILE A 9 1.675 -6.228 -13.266 1.00 54.01 H new ATOM 0 HD13 ILE A 9 2.402 -7.720 -12.623 1.00 54.01 H new ATOM 178 N TYR A 10 2.026 -3.415 -13.595 1.00 65.03 N ATOM 179 CA TYR A 10 1.316 -2.195 -13.230 1.00 62.11 C ATOM 180 C TYR A 10 1.118 -2.112 -11.720 1.00 12.43 C ATOM 181 O TYR A 10 0.342 -2.872 -11.141 1.00 75.35 O ATOM 182 CB TYR A 10 -0.039 -2.138 -13.938 1.00 3.43 C ATOM 183 CG TYR A 10 0.017 -1.486 -15.301 1.00 2.32 C ATOM 184 CD1 TYR A 10 0.612 -2.132 -16.378 1.00 30.15 C ATOM 185 CD2 TYR A 10 -0.523 -0.223 -15.512 1.00 35.51 C ATOM 186 CE1 TYR A 10 0.666 -1.540 -17.625 1.00 21.33 C ATOM 187 CE2 TYR A 10 -0.475 0.375 -16.756 1.00 12.31 C ATOM 188 CZ TYR A 10 0.121 -0.287 -17.809 1.00 13.21 C ATOM 189 OH TYR A 10 0.172 0.307 -19.049 1.00 61.13 O ATOM 0 H TYR A 10 1.441 -4.131 -14.025 1.00 65.03 H new ATOM 0 HA TYR A 10 1.920 -1.344 -13.546 1.00 62.11 H new ATOM 0 HB2 TYR A 10 -0.427 -3.151 -14.045 1.00 3.43 H new ATOM 0 HB3 TYR A 10 -0.744 -1.591 -13.312 1.00 3.43 H new ATOM 0 HD1 TYR A 10 1.040 -3.114 -16.238 1.00 30.15 H new ATOM 0 HD2 TYR A 10 -0.988 0.300 -14.689 1.00 35.51 H new ATOM 0 HE1 TYR A 10 1.133 -2.056 -18.451 1.00 21.33 H new ATOM 0 HE2 TYR A 10 -0.902 1.356 -16.903 1.00 12.31 H new ATOM 0 HH TYR A 10 -0.258 1.187 -19.008 1.00 61.13 H new ATOM 199 N ARG A 11 1.825 -1.181 -11.087 1.00 61.22 N ATOM 200 CA ARG A 11 1.728 -0.997 -9.644 1.00 62.22 C ATOM 201 C ARG A 11 2.104 0.428 -9.251 1.00 45.43 C ATOM 202 O ARG A 11 2.453 1.246 -10.103 1.00 51.12 O ATOM 203 CB ARG A 11 2.635 -1.994 -8.920 1.00 3.54 C ATOM 204 CG ARG A 11 2.060 -3.398 -8.845 1.00 33.34 C ATOM 205 CD ARG A 11 2.757 -4.230 -7.780 1.00 24.10 C ATOM 206 NE ARG A 11 1.893 -5.284 -7.256 1.00 24.35 N ATOM 207 CZ ARG A 11 0.871 -5.058 -6.438 1.00 51.24 C ATOM 208 NH1 ARG A 11 0.586 -3.821 -6.055 1.00 31.13 N ATOM 209 NH2 ARG A 11 0.131 -6.070 -6.004 1.00 14.43 N ATOM 0 H ARG A 11 2.471 -0.543 -11.551 1.00 61.22 H new ATOM 0 HA ARG A 11 0.694 -1.176 -9.349 1.00 62.22 H new ATOM 0 HB2 ARG A 11 3.598 -2.032 -9.429 1.00 3.54 H new ATOM 0 HB3 ARG A 11 2.823 -1.633 -7.909 1.00 3.54 H new ATOM 0 HG2 ARG A 11 0.994 -3.344 -8.626 1.00 33.34 H new ATOM 0 HG3 ARG A 11 2.162 -3.886 -9.814 1.00 33.34 H new ATOM 0 HD2 ARG A 11 3.658 -4.676 -8.201 1.00 24.10 H new ATOM 0 HD3 ARG A 11 3.074 -3.581 -6.963 1.00 24.10 H new ATOM 0 HE ARG A 11 2.085 -6.247 -7.533 1.00 24.35 H new ATOM 0 HH11 ARG A 11 1.152 -3.041 -6.389 1.00 31.13 H new ATOM 0 HH12 ARG A 11 -0.199 -3.650 -5.427 1.00 31.13 H new ATOM 0 HH21 ARG A 11 0.347 -7.022 -6.298 1.00 14.43 H new ATOM 0 HH22 ARG A 11 -0.654 -5.896 -5.376 1.00 14.43 H new ATOM 223 N ARG A 12 2.031 0.719 -7.957 1.00 31.25 N ATOM 224 CA ARG A 12 2.362 2.046 -7.451 1.00 71.32 C ATOM 225 C ARG A 12 3.123 1.951 -6.132 1.00 31.20 C ATOM 226 O ARG A 12 2.730 1.212 -5.229 1.00 14.31 O ATOM 227 CB ARG A 12 1.090 2.874 -7.260 1.00 71.11 C ATOM 228 CG ARG A 12 1.340 4.373 -7.218 1.00 34.42 C ATOM 229 CD ARG A 12 0.037 5.156 -7.269 1.00 22.11 C ATOM 230 NE ARG A 12 0.267 6.597 -7.337 1.00 63.53 N ATOM 231 CZ ARG A 12 -0.705 7.500 -7.280 1.00 32.41 C ATOM 232 NH1 ARG A 12 -1.967 7.113 -7.153 1.00 70.34 N ATOM 233 NH2 ARG A 12 -0.416 8.793 -7.349 1.00 32.24 N ATOM 0 H ARG A 12 1.745 0.053 -7.239 1.00 31.25 H new ATOM 0 HA ARG A 12 3.001 2.538 -8.184 1.00 71.32 H new ATOM 0 HB2 ARG A 12 0.397 2.652 -8.072 1.00 71.11 H new ATOM 0 HB3 ARG A 12 0.604 2.569 -6.333 1.00 71.11 H new ATOM 0 HG2 ARG A 12 1.883 4.627 -6.308 1.00 34.42 H new ATOM 0 HG3 ARG A 12 1.972 4.661 -8.058 1.00 34.42 H new ATOM 0 HD2 ARG A 12 -0.542 4.840 -8.137 1.00 22.11 H new ATOM 0 HD3 ARG A 12 -0.559 4.925 -6.386 1.00 22.11 H new ATOM 0 HE ARG A 12 1.227 6.928 -7.434 1.00 63.53 H new ATOM 0 HH11 ARG A 12 -2.193 6.120 -7.099 1.00 70.34 H new ATOM 0 HH12 ARG A 12 -2.712 7.809 -7.109 1.00 70.34 H new ATOM 0 HH21 ARG A 12 0.554 9.094 -7.446 1.00 32.24 H new ATOM 0 HH22 ARG A 12 -1.163 9.486 -7.305 1.00 32.24 H new