USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=4 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+ 168:sc= -0.456 (180deg=-0.82) USER MOD Single : A 1 LYS NZ :NH3+ 159:sc= -0.0399 (180deg=-0.272) 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 0.348 0.927 -1.281 1.00 55.43 N ATOM 2 CA LYS A 1 1.655 1.322 -1.793 1.00 14.23 C ATOM 3 C LYS A 1 2.679 0.212 -1.583 1.00 71.44 C ATOM 4 O LYS A 1 2.824 -0.311 -0.478 1.00 70.34 O ATOM 5 CB LYS A 1 2.129 2.604 -1.104 1.00 54.10 C ATOM 6 CG LYS A 1 1.996 2.567 0.409 1.00 74.24 C ATOM 7 CD LYS A 1 0.642 3.086 0.862 1.00 35.23 C ATOM 8 CE LYS A 1 0.712 3.678 2.261 1.00 11.05 C ATOM 9 NZ LYS A 1 1.483 4.952 2.287 1.00 62.45 N ATOM 0 H1 LYS A 1 -0.277 1.758 -1.247 1.00 55.43 H new ATOM 0 H2 LYS A 1 -0.067 0.207 -1.907 1.00 55.43 H new ATOM 0 H3 LYS A 1 0.454 0.534 -0.324 1.00 55.43 H new ATOM 0 HA LYS A 1 1.558 1.506 -2.863 1.00 14.23 H new ATOM 0 HB2 LYS A 1 3.172 2.782 -1.364 1.00 54.10 H new ATOM 0 HB3 LYS A 1 1.556 3.447 -1.490 1.00 54.10 H new ATOM 0 HG2 LYS A 1 2.132 1.545 0.762 1.00 74.24 H new ATOM 0 HG3 LYS A 1 2.786 3.168 0.860 1.00 74.24 H new ATOM 0 HD2 LYS A 1 0.289 3.844 0.162 1.00 35.23 H new ATOM 0 HD3 LYS A 1 -0.084 2.274 0.845 1.00 35.23 H new ATOM 0 HE2 LYS A 1 -0.298 3.857 2.630 1.00 11.05 H new ATOM 0 HE3 LYS A 1 1.176 2.959 2.937 1.00 11.05 H new ATOM 0 HZ1 LYS A 1 1.222 5.498 3.133 1.00 62.45 H new ATOM 0 HZ2 LYS A 1 2.501 4.741 2.311 1.00 62.45 H new ATOM 0 HZ3 LYS A 1 1.265 5.507 1.435 1.00 62.45 H new ATOM 23 N TRP A 2 3.387 -0.142 -2.650 1.00 31.33 N ATOM 24 CA TRP A 2 4.399 -1.190 -2.581 1.00 61.35 C ATOM 25 C TRP A 2 5.779 -0.637 -2.919 1.00 42.01 C ATOM 26 O TRP A 2 5.931 0.553 -3.195 1.00 0.43 O ATOM 27 CB TRP A 2 4.046 -2.332 -3.536 1.00 41.34 C ATOM 28 CG TRP A 2 4.859 -2.326 -4.795 1.00 65.13 C ATOM 29 CD1 TRP A 2 4.769 -1.434 -5.826 1.00 30.25 C ATOM 30 CD2 TRP A 2 5.885 -3.257 -5.157 1.00 21.30 C ATOM 31 NE1 TRP A 2 5.677 -1.755 -6.806 1.00 53.10 N ATOM 32 CE2 TRP A 2 6.374 -2.869 -6.420 1.00 2.34 C ATOM 33 CE3 TRP A 2 6.439 -4.380 -4.537 1.00 5.05 C ATOM 34 CZ2 TRP A 2 7.389 -3.565 -7.071 1.00 0.32 C ATOM 35 CZ3 TRP A 2 7.446 -5.070 -5.184 1.00 44.13 C ATOM 36 CH2 TRP A 2 7.913 -4.660 -6.440 1.00 64.13 C ATOM 0 H TRP A 2 3.279 0.281 -3.572 1.00 31.33 H new ATOM 0 HA TRP A 2 4.421 -1.573 -1.561 1.00 61.35 H new ATOM 0 HB2 TRP A 2 4.191 -3.283 -3.023 1.00 41.34 H new ATOM 0 HB3 TRP A 2 2.989 -2.267 -3.794 1.00 41.34 H new ATOM 0 HD1 TRP A 2 4.085 -0.599 -5.865 1.00 30.25 H new ATOM 0 HE1 TRP A 2 5.810 -1.246 -7.680 1.00 53.10 H new ATOM 0 HE3 TRP A 2 6.086 -4.703 -3.569 1.00 5.05 H new ATOM 0 HZ2 TRP A 2 7.750 -3.252 -8.040 1.00 0.32 H new ATOM 0 HZ3 TRP A 2 7.881 -5.940 -4.714 1.00 44.13 H new ATOM 0 HH2 TRP A 2 8.702 -5.220 -6.920 1.00 64.13 H new ATOM 47 N PHE A 3 6.783 -1.508 -2.896 1.00 51.42 N ATOM 48 CA PHE A 3 8.151 -1.105 -3.199 1.00 43.15 C ATOM 49 C PHE A 3 8.225 -0.408 -4.555 1.00 4.12 C ATOM 50 O PHE A 3 7.213 -0.242 -5.236 1.00 22.32 O ATOM 51 CB PHE A 3 9.078 -2.322 -3.188 1.00 60.30 C ATOM 52 CG PHE A 3 10.025 -2.344 -2.023 1.00 4.43 C ATOM 53 CD1 PHE A 3 10.890 -1.285 -1.796 1.00 41.04 C ATOM 54 CD2 PHE A 3 10.052 -3.423 -1.154 1.00 15.42 C ATOM 55 CE1 PHE A 3 11.763 -1.301 -0.725 1.00 30.23 C ATOM 56 CE2 PHE A 3 10.922 -3.444 -0.080 1.00 73.23 C ATOM 57 CZ PHE A 3 11.779 -2.383 0.134 1.00 44.12 C ATOM 0 H PHE A 3 6.675 -2.497 -2.671 1.00 51.42 H new ATOM 0 HA PHE A 3 8.475 -0.403 -2.431 1.00 43.15 H new ATOM 0 HB2 PHE A 3 8.474 -3.229 -3.172 1.00 60.30 H new ATOM 0 HB3 PHE A 3 9.653 -2.339 -4.114 1.00 60.30 H new ATOM 0 HD1 PHE A 3 10.882 -0.437 -2.465 1.00 41.04 H new ATOM 0 HD2 PHE A 3 9.386 -4.257 -1.318 1.00 15.42 H new ATOM 0 HE1 PHE A 3 12.432 -0.469 -0.560 1.00 30.23 H new ATOM 0 HE2 PHE A 3 10.931 -4.290 0.591 1.00 73.23 H new ATOM 0 HZ PHE A 3 12.461 -2.399 0.971 1.00 44.12 H new ATOM 67 N ARG A 4 9.431 -0.001 -4.939 1.00 72.21 N ATOM 68 CA ARG A 4 9.638 0.680 -6.212 1.00 32.44 C ATOM 69 C ARG A 4 9.097 -0.155 -7.369 1.00 15.21 C ATOM 70 O ARG A 4 9.420 -1.335 -7.502 1.00 24.01 O ATOM 71 CB ARG A 4 11.125 0.964 -6.426 1.00 45.21 C ATOM 72 CG ARG A 4 12.016 -0.248 -6.204 1.00 54.30 C ATOM 73 CD ARG A 4 13.389 -0.051 -6.826 1.00 24.24 C ATOM 74 NE ARG A 4 14.015 -1.321 -7.184 1.00 74.44 N ATOM 75 CZ ARG A 4 14.453 -2.203 -6.292 1.00 50.42 C ATOM 76 NH1 ARG A 4 14.335 -1.953 -4.995 1.00 54.05 N ATOM 77 NH2 ARG A 4 15.011 -3.337 -6.697 1.00 13.42 N ATOM 0 H ARG A 4 10.279 -0.131 -4.387 1.00 72.21 H new ATOM 0 HA ARG A 4 9.095 1.625 -6.183 1.00 32.44 H new ATOM 0 HB2 ARG A 4 11.273 1.332 -7.441 1.00 45.21 H new ATOM 0 HB3 ARG A 4 11.435 1.761 -5.750 1.00 45.21 H new ATOM 0 HG2 ARG A 4 12.123 -0.432 -5.135 1.00 54.30 H new ATOM 0 HG3 ARG A 4 11.544 -1.132 -6.634 1.00 54.30 H new ATOM 0 HD2 ARG A 4 13.298 0.572 -7.716 1.00 24.24 H new ATOM 0 HD3 ARG A 4 14.030 0.485 -6.126 1.00 24.24 H new ATOM 0 HE ARG A 4 14.122 -1.543 -8.174 1.00 74.44 H new ATOM 0 HH11 ARG A 4 13.907 -1.082 -4.680 1.00 54.05 H new ATOM 0 HH12 ARG A 4 14.672 -2.632 -4.312 1.00 54.05 H new ATOM 0 HH21 ARG A 4 15.104 -3.532 -7.694 1.00 13.42 H new ATOM 0 HH22 ARG A 4 15.347 -4.013 -6.011 1.00 13.42 H new ATOM 91 N VAL A 5 8.270 0.467 -8.204 1.00 32.31 N ATOM 92 CA VAL A 5 7.684 -0.218 -9.350 1.00 52.32 C ATOM 93 C VAL A 5 8.747 -0.560 -10.388 1.00 73.20 C ATOM 94 O VAL A 5 9.925 -0.251 -10.210 1.00 62.13 O ATOM 95 CB VAL A 5 6.589 0.638 -10.015 1.00 63.24 C ATOM 96 CG1 VAL A 5 5.521 1.021 -9.002 1.00 63.23 C ATOM 97 CG2 VAL A 5 7.197 1.877 -10.655 1.00 64.44 C ATOM 0 H VAL A 5 7.991 1.443 -8.108 1.00 32.31 H new ATOM 0 HA VAL A 5 7.237 -1.139 -8.975 1.00 52.32 H new ATOM 0 HB VAL A 5 6.116 0.047 -10.799 1.00 63.24 H new ATOM 0 HG11 VAL A 5 4.756 1.625 -9.490 1.00 63.23 H new ATOM 0 HG12 VAL A 5 5.065 0.118 -8.595 1.00 63.23 H new ATOM 0 HG13 VAL A 5 5.975 1.594 -8.194 1.00 63.23 H new ATOM 0 HG21 VAL A 5 6.409 2.470 -11.120 1.00 64.44 H new ATOM 0 HG22 VAL A 5 7.697 2.473 -9.891 1.00 64.44 H new ATOM 0 HG23 VAL A 5 7.921 1.577 -11.413 1.00 64.44 H new ATOM 107 N TYR A 6 8.322 -1.200 -11.472 1.00 44.11 N ATOM 108 CA TYR A 6 9.238 -1.587 -12.539 1.00 1.52 C ATOM 109 C TYR A 6 8.488 -1.799 -13.850 1.00 42.23 C ATOM 110 O TYR A 6 7.272 -1.992 -13.859 1.00 3.31 O ATOM 111 CB TYR A 6 9.990 -2.862 -12.156 1.00 64.33 C ATOM 112 CG TYR A 6 11.332 -3.002 -12.839 1.00 42.20 C ATOM 113 CD1 TYR A 6 12.474 -2.430 -12.292 1.00 45.34 C ATOM 114 CD2 TYR A 6 11.458 -3.705 -14.031 1.00 12.41 C ATOM 115 CE1 TYR A 6 13.703 -2.554 -12.913 1.00 15.11 C ATOM 116 CE2 TYR A 6 12.682 -3.835 -14.658 1.00 30.25 C ATOM 117 CZ TYR A 6 13.801 -3.258 -14.095 1.00 2.01 C ATOM 118 OH TYR A 6 15.022 -3.385 -14.717 1.00 2.52 O ATOM 0 H TYR A 6 7.350 -1.462 -11.635 1.00 44.11 H new ATOM 0 HA TYR A 6 9.956 -0.779 -12.679 1.00 1.52 H new ATOM 0 HB2 TYR A 6 10.138 -2.876 -11.076 1.00 64.33 H new ATOM 0 HB3 TYR A 6 9.373 -3.726 -12.404 1.00 64.33 H new ATOM 0 HD1 TYR A 6 12.400 -1.879 -11.366 1.00 45.34 H new ATOM 0 HD2 TYR A 6 10.584 -4.158 -14.475 1.00 12.41 H new ATOM 0 HE1 TYR A 6 14.581 -2.102 -12.475 1.00 15.11 H new ATOM 0 HE2 TYR A 6 12.762 -4.385 -15.584 1.00 30.25 H new ATOM 0 HH TYR A 6 14.918 -3.911 -15.537 1.00 2.52 H new ATOM 128 N ARG A 7 9.223 -1.762 -14.957 1.00 61.31 N ATOM 129 CA ARG A 7 8.629 -1.950 -16.275 1.00 51.12 C ATOM 130 C ARG A 7 8.202 -3.401 -16.478 1.00 2.14 C ATOM 131 O ARG A 7 9.040 -4.295 -16.591 1.00 14.03 O ATOM 132 CB ARG A 7 9.619 -1.541 -17.367 1.00 62.33 C ATOM 133 CG ARG A 7 9.805 -0.038 -17.489 1.00 51.34 C ATOM 134 CD ARG A 7 10.699 0.505 -16.385 1.00 71.33 C ATOM 135 NE ARG A 7 11.229 1.826 -16.710 1.00 14.43 N ATOM 136 CZ ARG A 7 12.258 2.381 -16.079 1.00 34.04 C ATOM 137 NH1 ARG A 7 12.865 1.731 -15.095 1.00 55.30 N ATOM 138 NH2 ARG A 7 12.682 3.588 -16.431 1.00 72.34 N ATOM 0 H ARG A 7 10.231 -1.604 -14.967 1.00 61.31 H new ATOM 0 HA ARG A 7 7.744 -1.317 -16.340 1.00 51.12 H new ATOM 0 HB2 ARG A 7 10.585 -2.002 -17.161 1.00 62.33 H new ATOM 0 HB3 ARG A 7 9.275 -1.935 -18.323 1.00 62.33 H new ATOM 0 HG2 ARG A 7 10.240 0.198 -18.460 1.00 51.34 H new ATOM 0 HG3 ARG A 7 8.833 0.454 -17.447 1.00 51.34 H new ATOM 0 HD2 ARG A 7 10.133 0.560 -15.455 1.00 71.33 H new ATOM 0 HD3 ARG A 7 11.525 -0.185 -16.215 1.00 71.33 H new ATOM 0 HE ARG A 7 10.785 2.352 -17.463 1.00 14.43 H new ATOM 0 HH11 ARG A 7 12.542 0.803 -14.821 1.00 55.30 H new ATOM 0 HH12 ARG A 7 13.655 2.159 -14.612 1.00 55.30 H new ATOM 0 HH21 ARG A 7 12.218 4.091 -17.187 1.00 72.34 H new ATOM 0 HH22 ARG A 7 13.472 4.013 -15.945 1.00 72.34 H new ATOM 152 N GLY A 8 6.893 -3.627 -16.522 1.00 14.33 N ATOM 153 CA GLY A 8 6.377 -4.970 -16.710 1.00 24.44 C ATOM 154 C GLY A 8 5.193 -5.268 -15.812 1.00 53.11 C ATOM 155 O GLY A 8 4.364 -6.121 -16.130 1.00 32.21 O ATOM 0 H GLY A 8 6.180 -2.903 -16.431 1.00 14.33 H new ATOM 0 HA2 GLY A 8 6.081 -5.100 -17.751 1.00 24.44 H new ATOM 0 HA3 GLY A 8 7.170 -5.691 -16.512 1.00 24.44 H new ATOM 159 N ILE A 9 5.113 -4.565 -14.688 1.00 1.44 N ATOM 160 CA ILE A 9 4.021 -4.759 -13.741 1.00 45.24 C ATOM 161 C ILE A 9 3.412 -3.425 -13.324 1.00 3.33 C ATOM 162 O ILE A 9 4.120 -2.516 -12.889 1.00 43.24 O ATOM 163 CB ILE A 9 4.494 -5.511 -12.483 1.00 40.13 C ATOM 164 CG1 ILE A 9 3.325 -5.722 -11.519 1.00 53.42 C ATOM 165 CG2 ILE A 9 5.619 -4.747 -11.801 1.00 21.30 C ATOM 166 CD1 ILE A 9 2.229 -6.600 -12.081 1.00 62.41 C ATOM 0 H ILE A 9 5.791 -3.856 -14.410 1.00 1.44 H new ATOM 0 HA ILE A 9 3.265 -5.358 -14.249 1.00 45.24 H new ATOM 0 HB ILE A 9 4.874 -6.488 -12.783 1.00 40.13 H new ATOM 0 HG12 ILE A 9 3.700 -6.168 -10.598 1.00 53.42 H new ATOM 0 HG13 ILE A 9 2.903 -4.752 -11.255 1.00 53.42 H new ATOM 0 HG21 ILE A 9 5.943 -5.291 -10.914 1.00 21.30 H new ATOM 0 HG22 ILE A 9 6.458 -4.644 -12.489 1.00 21.30 H new ATOM 0 HG23 ILE A 9 5.264 -3.758 -11.511 1.00 21.30 H new ATOM 0 HD11 ILE A 9 1.433 -6.706 -11.343 1.00 62.41 H new ATOM 0 HD12 ILE A 9 1.827 -6.145 -12.986 1.00 62.41 H new ATOM 0 HD13 ILE A 9 2.636 -7.583 -12.319 1.00 62.41 H new ATOM 178 N TYR A 10 2.095 -3.315 -13.456 1.00 42.13 N ATOM 179 CA TYR A 10 1.390 -2.092 -13.093 1.00 52.41 C ATOM 180 C TYR A 10 1.228 -1.985 -11.580 1.00 1.31 C ATOM 181 O TYR A 10 0.471 -2.740 -10.970 1.00 55.24 O ATOM 182 CB TYR A 10 0.018 -2.050 -13.768 1.00 52.41 C ATOM 183 CG TYR A 10 0.082 -1.780 -15.254 1.00 61.04 C ATOM 184 CD1 TYR A 10 0.484 -2.770 -16.143 1.00 10.01 C ATOM 185 CD2 TYR A 10 -0.258 -0.536 -15.770 1.00 42.44 C ATOM 186 CE1 TYR A 10 0.545 -2.528 -17.502 1.00 20.22 C ATOM 187 CE2 TYR A 10 -0.201 -0.285 -17.128 1.00 31.43 C ATOM 188 CZ TYR A 10 0.201 -1.285 -17.989 1.00 40.33 C ATOM 189 OH TYR A 10 0.260 -1.039 -19.342 1.00 2.11 O ATOM 0 H TYR A 10 1.494 -4.058 -13.812 1.00 42.13 H new ATOM 0 HA TYR A 10 1.983 -1.245 -13.437 1.00 52.41 H new ATOM 0 HB2 TYR A 10 -0.489 -3.001 -13.602 1.00 52.41 H new ATOM 0 HB3 TYR A 10 -0.588 -1.278 -13.293 1.00 52.41 H new ATOM 0 HD1 TYR A 10 0.753 -3.745 -15.765 1.00 10.01 H new ATOM 0 HD2 TYR A 10 -0.572 0.249 -15.098 1.00 42.44 H new ATOM 0 HE1 TYR A 10 0.860 -3.308 -18.179 1.00 20.22 H new ATOM 0 HE2 TYR A 10 -0.469 0.688 -17.513 1.00 31.43 H new ATOM 0 HH TYR A 10 -0.015 -0.115 -19.519 1.00 2.11 H new ATOM 199 N ARG A 11 1.946 -1.040 -10.980 1.00 74.40 N ATOM 200 CA ARG A 11 1.883 -0.834 -9.538 1.00 42.42 C ATOM 201 C ARG A 11 2.234 0.608 -9.180 1.00 32.40 C ATOM 202 O ARG A 11 2.532 1.420 -10.055 1.00 40.34 O ATOM 203 CB ARG A 11 2.834 -1.794 -8.822 1.00 63.21 C ATOM 204 CG ARG A 11 2.290 -3.207 -8.693 1.00 74.31 C ATOM 205 CD ARG A 11 2.831 -3.902 -7.453 1.00 54.12 C ATOM 206 NE ARG A 11 1.892 -4.889 -6.925 1.00 43.33 N ATOM 207 CZ ARG A 11 0.798 -4.571 -6.242 1.00 44.30 C ATOM 208 NH1 ARG A 11 0.507 -3.299 -6.006 1.00 33.15 N ATOM 209 NH2 ARG A 11 -0.007 -5.526 -5.794 1.00 44.32 N ATOM 0 H ARG A 11 2.577 -0.406 -11.470 1.00 74.40 H new ATOM 0 HA ARG A 11 0.862 -1.034 -9.212 1.00 42.42 H new ATOM 0 HB2 ARG A 11 3.780 -1.826 -9.363 1.00 63.21 H new ATOM 0 HB3 ARG A 11 3.049 -1.404 -7.827 1.00 63.21 H new ATOM 0 HG2 ARG A 11 1.201 -3.176 -8.648 1.00 74.31 H new ATOM 0 HG3 ARG A 11 2.556 -3.783 -9.579 1.00 74.31 H new ATOM 0 HD2 ARG A 11 3.774 -4.392 -7.695 1.00 54.12 H new ATOM 0 HD3 ARG A 11 3.045 -3.159 -6.685 1.00 54.12 H new ATOM 0 HE ARG A 11 2.087 -5.876 -7.090 1.00 43.33 H new ATOM 0 HH11 ARG A 11 1.124 -2.563 -6.349 1.00 33.15 H new ATOM 0 HH12 ARG A 11 -0.334 -3.057 -5.481 1.00 33.15 H new ATOM 0 HH21 ARG A 11 0.214 -6.505 -5.974 1.00 44.32 H new ATOM 0 HH22 ARG A 11 -0.847 -5.281 -5.270 1.00 44.32 H new ATOM 223 N ARG A 12 2.195 0.917 -7.888 1.00 62.01 N ATOM 224 CA ARG A 12 2.507 2.260 -7.414 1.00 50.14 C ATOM 225 C ARG A 12 3.318 2.207 -6.123 1.00 63.52 C ATOM 226 O ARG A 12 3.057 1.381 -5.248 1.00 61.22 O ATOM 227 CB ARG A 12 1.220 3.056 -7.188 1.00 61.41 C ATOM 228 CG ARG A 12 1.435 4.559 -7.136 1.00 11.42 C ATOM 229 CD ARG A 12 0.120 5.305 -6.970 1.00 33.41 C ATOM 230 NE ARG A 12 -0.508 5.027 -5.681 1.00 20.42 N ATOM 231 CZ ARG A 12 -1.479 5.769 -5.161 1.00 74.22 C ATOM 232 NH1 ARG A 12 -1.932 6.828 -5.818 1.00 13.14 N ATOM 233 NH2 ARG A 12 -2.000 5.452 -3.983 1.00 33.32 N ATOM 0 H ARG A 12 1.950 0.256 -7.151 1.00 62.01 H new ATOM 0 HA ARG A 12 3.105 2.757 -8.178 1.00 50.14 H new ATOM 0 HB2 ARG A 12 0.515 2.826 -7.987 1.00 61.41 H new ATOM 0 HB3 ARG A 12 0.761 2.731 -6.255 1.00 61.41 H new ATOM 0 HG2 ARG A 12 2.100 4.804 -6.308 1.00 11.42 H new ATOM 0 HG3 ARG A 12 1.929 4.889 -8.050 1.00 11.42 H new ATOM 0 HD2 ARG A 12 0.297 6.376 -7.064 1.00 33.41 H new ATOM 0 HD3 ARG A 12 -0.561 5.023 -7.773 1.00 33.41 H new ATOM 0 HE ARG A 12 -0.183 4.218 -5.151 1.00 20.42 H new ATOM 0 HH11 ARG A 12 -1.535 7.074 -6.725 1.00 13.14 H new ATOM 0 HH12 ARG A 12 -2.678 7.396 -5.417 1.00 13.14 H new ATOM 0 HH21 ARG A 12 -1.655 4.637 -3.475 1.00 33.32 H new ATOM 0 HH22 ARG A 12 -2.746 6.023 -3.585 1.00 33.32 H new