USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 126 hydrogens (7 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ARG C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ARG C :(NH2R) USER MOD NoAdj-H: A 7 DPR H : A 7 DPR N : A 6 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -1.73! (180deg=-1.73!) USER MOD Single : A 2 SER OG : rot 25:sc= 0.185 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN :FLIP amide:sc= -1.65! C(o=-3!,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.214 0.742 2.247 1.00 0.00 N ATOM 2 CA GLY A 1 8.642 -0.581 2.689 1.00 0.00 C ATOM 3 C GLY A 1 7.470 -1.559 2.706 1.00 0.00 C ATOM 4 O GLY A 1 7.441 -2.489 3.512 1.00 0.00 O ATOM 0 H2 GLY A 1 9.029 1.388 2.244 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.422 -0.955 2.026 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.077 -0.512 3.686 1.00 0.00 H new ATOM 8 N SER A 2 6.507 -1.344 1.815 1.00 0.00 N ATOM 9 CA SER A 2 5.340 -2.216 1.743 1.00 0.00 C ATOM 10 C SER A 2 4.825 -2.317 0.310 1.00 0.00 C ATOM 11 O SER A 2 5.047 -1.420 -0.506 1.00 0.00 O ATOM 12 CB SER A 2 4.231 -1.678 2.647 1.00 0.00 C ATOM 13 OG SER A 2 4.416 -2.177 3.965 1.00 0.00 O ATOM 0 H SER A 2 6.511 -0.581 1.139 1.00 0.00 H new ATOM 0 HA SER A 2 5.636 -3.210 2.079 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.247 -0.588 2.653 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.256 -1.980 2.265 1.00 0.00 H new ATOM 0 HG SER A 2 5.362 -2.393 4.103 1.00 0.00 H new ATOM 19 N LYS A 3 4.137 -3.417 0.016 1.00 0.00 N ATOM 20 CA LYS A 3 3.586 -3.640 -1.318 1.00 0.00 C ATOM 21 C LYS A 3 2.155 -4.162 -1.223 1.00 0.00 C ATOM 22 O LYS A 3 1.847 -5.239 -1.733 1.00 0.00 O ATOM 23 CB LYS A 3 4.445 -4.655 -2.076 1.00 0.00 C ATOM 24 CG LYS A 3 5.863 -4.106 -2.258 1.00 0.00 C ATOM 25 CD LYS A 3 6.268 -4.213 -3.729 1.00 0.00 C ATOM 26 CE LYS A 3 5.437 -3.234 -4.562 1.00 0.00 C ATOM 27 NZ LYS A 3 6.327 -2.172 -5.113 1.00 0.00 N ATOM 0 H LYS A 3 3.948 -4.166 0.682 1.00 0.00 H new ATOM 0 HA LYS A 3 3.585 -2.690 -1.853 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.478 -5.597 -1.529 1.00 0.00 H new ATOM 0 HB3 LYS A 3 4.000 -4.867 -3.048 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.906 -3.067 -1.933 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.563 -4.664 -1.636 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.329 -3.992 -3.842 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.115 -5.231 -4.086 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.938 -3.763 -5.374 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.657 -2.787 -3.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.763 -1.506 -5.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.783 -1.661 -4.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.056 -2.607 -5.714 1.00 0.00 H new ATOM 41 N ARG A 4 1.286 -3.395 -0.563 1.00 0.00 N ATOM 42 CA ARG A 4 -0.111 -3.798 -0.401 1.00 0.00 C ATOM 43 C ARG A 4 -1.055 -2.689 -0.866 1.00 0.00 C ATOM 44 O ARG A 4 -0.651 -1.535 -1.019 1.00 0.00 O ATOM 45 CB ARG A 4 -0.391 -4.125 1.069 1.00 0.00 C ATOM 46 CG ARG A 4 -0.492 -5.639 1.254 1.00 0.00 C ATOM 47 CD ARG A 4 0.817 -6.302 0.825 1.00 0.00 C ATOM 48 NE ARG A 4 1.106 -7.448 1.679 1.00 0.00 N ATOM 49 CZ ARG A 4 1.481 -7.285 2.944 1.00 0.00 C ATOM 50 NH1 ARG A 4 1.733 -8.326 3.689 1.00 0.00 N ATOM 51 NH2 ARG A 4 1.596 -6.083 3.441 1.00 0.00 N ATOM 0 H ARG A 4 1.522 -2.499 -0.136 1.00 0.00 H new ATOM 0 HA ARG A 4 -0.285 -4.683 -1.013 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.405 -3.725 1.698 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.318 -3.648 1.387 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -0.704 -5.874 2.297 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.320 -6.032 0.664 1.00 0.00 H new ATOM 0 HD2 ARG A 4 0.747 -6.623 -0.214 1.00 0.00 H new ATOM 0 HD3 ARG A 4 1.633 -5.582 0.882 1.00 0.00 H new ATOM 0 HE ARG A 4 1.019 -8.391 1.299 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.642 -9.265 3.301 1.00 0.00 H new ATOM 0 HH12 ARG A 4 2.021 -8.201 4.660 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.398 -5.269 2.859 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.884 -5.958 4.412 1.00 0.00 H new ATOM 65 N PHE A 5 -2.316 -3.052 -1.086 1.00 0.00 N ATOM 66 CA PHE A 5 -3.317 -2.087 -1.532 1.00 0.00 C ATOM 67 C PHE A 5 -4.599 -2.230 -0.722 1.00 0.00 C ATOM 68 O PHE A 5 -4.960 -3.329 -0.302 1.00 0.00 O ATOM 69 CB PHE A 5 -3.624 -2.301 -3.016 1.00 0.00 C ATOM 70 CG PHE A 5 -2.351 -2.174 -3.818 1.00 0.00 C ATOM 71 CD1 PHE A 5 -2.010 -0.946 -4.399 1.00 0.00 C ATOM 72 CD2 PHE A 5 -1.512 -3.282 -3.980 1.00 0.00 C ATOM 73 CE1 PHE A 5 -0.829 -0.829 -5.143 1.00 0.00 C ATOM 74 CE2 PHE A 5 -0.331 -3.164 -4.724 1.00 0.00 C ATOM 75 CZ PHE A 5 0.010 -1.938 -5.305 1.00 0.00 C ATOM 0 H PHE A 5 -2.668 -4.002 -0.964 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.917 -1.084 -1.384 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.065 -3.286 -3.168 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.355 -1.568 -3.356 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.657 -0.090 -4.273 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.775 -4.228 -3.531 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.565 0.117 -5.592 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.316 -4.019 -4.849 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.921 -1.847 -5.879 1.00 0.00 H new ATOM 85 N ARG A 6 -5.289 -1.111 -0.507 1.00 0.00 N ATOM 86 CA ARG A 6 -6.534 -1.136 0.251 1.00 0.00 C ATOM 87 C ARG A 6 -7.572 -0.206 -0.377 1.00 0.00 C ATOM 88 O ARG A 6 -7.944 0.810 0.211 1.00 0.00 O ATOM 89 CB ARG A 6 -6.269 -0.717 1.701 1.00 0.00 C ATOM 90 CG ARG A 6 -5.170 -1.602 2.293 1.00 0.00 C ATOM 91 CD ARG A 6 -5.196 -1.495 3.819 1.00 0.00 C ATOM 92 NE ARG A 6 -3.855 -1.685 4.361 1.00 0.00 N ATOM 93 CZ ARG A 6 -3.300 -2.890 4.414 1.00 0.00 C ATOM 94 NH1 ARG A 6 -2.098 -3.034 4.904 1.00 0.00 N ATOM 95 NH2 ARG A 6 -3.955 -3.930 3.977 1.00 0.00 N ATOM 0 H ARG A 6 -5.010 -0.189 -0.843 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.927 -2.152 0.234 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.968 0.330 1.739 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.182 -0.808 2.290 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.319 -2.638 1.988 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.196 -1.294 1.913 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.581 -0.519 4.116 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.872 -2.244 4.232 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.335 -0.878 4.705 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.586 -2.221 5.246 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.671 -3.960 4.945 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.894 -3.818 3.594 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.528 -4.856 4.018 1.00 0.00 H new HETATM 109 N DPR A 7 -8.041 -0.544 -1.555 1.00 0.00 N HETATM 110 CA DPR A 7 -9.056 0.253 -2.290 1.00 0.00 C HETATM 111 CB DPR A 7 -8.707 -0.045 -3.744 1.00 0.00 C HETATM 112 CG DPR A 7 -8.210 -1.457 -3.738 1.00 0.00 C HETATM 113 CD DPR A 7 -7.648 -1.731 -2.333 1.00 0.00 C HETATM 114 C DPR A 7 -8.962 1.757 -1.995 1.00 0.00 C HETATM 115 O DPR A 7 -8.119 2.447 -2.567 1.00 0.00 O HETATM 0 HG3 DPR A 7 -9.017 -2.151 -3.972 1.00 0.00 H new HETATM 0 HG2 DPR A 7 -7.439 -1.598 -4.496 1.00 0.00 H new HETATM 0 HD3 DPR A 7 -6.565 -1.855 -2.353 1.00 0.00 H new HETATM 0 HD2 DPR A 7 -8.065 -2.644 -1.907 1.00 0.00 H new HETATM 0 HB3 DPR A 7 -9.578 0.065 -4.390 1.00 0.00 H new HETATM 0 HB2 DPR A 7 -7.946 0.640 -4.116 1.00 0.00 H new HETATM 0 HA DPR A 7 -10.077 -0.006 -2.010 1.00 0.00 H new ATOM 123 N PRO A 8 -9.798 2.278 -1.123 1.00 0.00 N ATOM 124 CA PRO A 8 -9.781 3.724 -0.771 1.00 0.00 C ATOM 125 C PRO A 8 -8.364 4.277 -0.633 1.00 0.00 C ATOM 126 O PRO A 8 -8.141 5.475 -0.800 1.00 0.00 O ATOM 127 CB PRO A 8 -10.509 3.779 0.573 1.00 0.00 C ATOM 128 CG PRO A 8 -11.432 2.605 0.582 1.00 0.00 C ATOM 129 CD PRO A 8 -10.848 1.556 -0.377 1.00 0.00 C ATOM 0 HA PRO A 8 -10.247 4.331 -1.547 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.804 3.729 1.402 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -11.062 4.712 0.681 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.524 2.196 1.588 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.432 2.900 0.265 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.435 0.707 0.168 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.612 1.163 -1.048 1.00 0.00 H new ATOM 137 N ILE A 9 -7.411 3.404 -0.313 1.00 0.00 N ATOM 138 CA ILE A 9 -6.029 3.843 -0.144 1.00 0.00 C ATOM 139 C ILE A 9 -5.041 2.760 -0.571 1.00 0.00 C ATOM 140 O ILE A 9 -5.331 1.564 -0.492 1.00 0.00 O ATOM 141 CB ILE A 9 -5.774 4.214 1.322 1.00 0.00 C ATOM 142 CG1 ILE A 9 -6.717 3.419 2.232 1.00 0.00 C ATOM 143 CG2 ILE A 9 -6.023 5.710 1.521 1.00 0.00 C ATOM 144 CD1 ILE A 9 -6.074 3.253 3.609 1.00 0.00 C ATOM 0 H ILE A 9 -7.566 2.406 -0.168 1.00 0.00 H new ATOM 0 HA ILE A 9 -5.878 4.715 -0.780 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.741 3.976 1.576 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.672 3.936 2.324 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.924 2.442 1.795 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.842 5.974 2.563 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.350 6.279 0.880 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.055 5.945 1.262 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.743 2.688 4.257 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.130 2.718 3.508 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.890 4.235 4.045 1.00 0.00 H new ATOM 156 N ILE A 10 -3.861 3.197 -1.010 1.00 0.00 N ATOM 157 CA ILE A 10 -2.819 2.270 -1.432 1.00 0.00 C ATOM 158 C ILE A 10 -1.873 2.000 -0.263 1.00 0.00 C ATOM 159 O ILE A 10 -1.782 2.804 0.664 1.00 0.00 O ATOM 160 CB ILE A 10 -2.039 2.850 -2.625 1.00 0.00 C ATOM 161 CG1 ILE A 10 -0.944 3.799 -2.121 1.00 0.00 C ATOM 162 CG2 ILE A 10 -2.998 3.617 -3.542 1.00 0.00 C ATOM 163 CD1 ILE A 10 -0.422 4.643 -3.287 1.00 0.00 C ATOM 0 H ILE A 10 -3.606 4.182 -1.081 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.279 1.333 -1.745 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.578 2.034 -3.181 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.341 4.446 -1.339 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.128 3.227 -1.678 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.444 4.027 -4.386 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.770 2.940 -3.909 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.463 4.430 -2.984 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.356 5.317 -2.929 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.009 3.988 -4.054 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.241 5.226 -3.709 1.00 0.00 H new ATOM 175 N PHE A 11 -1.178 0.868 -0.309 1.00 0.00 N ATOM 176 CA PHE A 11 -0.251 0.506 0.753 1.00 0.00 C ATOM 177 C PHE A 11 1.085 0.081 0.149 1.00 0.00 C ATOM 178 O PHE A 11 1.734 -0.854 0.618 1.00 0.00 O ATOM 179 CB PHE A 11 -0.849 -0.630 1.584 1.00 0.00 C ATOM 180 CG PHE A 11 -0.701 -0.315 3.049 1.00 0.00 C ATOM 181 CD1 PHE A 11 -1.767 0.254 3.753 1.00 0.00 C ATOM 182 CD2 PHE A 11 0.503 -0.596 3.702 1.00 0.00 C ATOM 183 CE1 PHE A 11 -1.628 0.545 5.115 1.00 0.00 C ATOM 184 CE2 PHE A 11 0.643 -0.305 5.065 1.00 0.00 C ATOM 185 CZ PHE A 11 -0.422 0.266 5.771 1.00 0.00 C ATOM 0 H PHE A 11 -1.240 0.189 -1.068 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.081 1.366 1.401 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.902 -0.762 1.334 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.346 -1.569 1.351 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.696 0.469 3.246 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.324 -1.037 3.156 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -2.450 0.985 5.660 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.572 -0.521 5.571 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.314 0.492 6.822 1.00 0.00 H new ATOM 195 N ASN A 12 1.482 0.783 -0.905 1.00 0.00 N ATOM 196 CA ASN A 12 2.733 0.484 -1.587 1.00 0.00 C ATOM 197 C ASN A 12 3.823 1.465 -1.170 1.00 0.00 C ATOM 198 O ASN A 12 3.539 2.591 -0.765 1.00 0.00 O ATOM 199 CB ASN A 12 2.529 0.553 -3.102 1.00 0.00 C ATOM 200 CG ASN A 12 2.873 1.949 -3.612 1.00 0.00 C ATOM 201 OD1 ASN A 12 2.504 2.996 -2.925 1.00 0.00 O flip ATOM 202 ND2 ASN A 12 3.493 2.090 -4.666 1.00 0.00 N flip ATOM 0 H ASN A 12 0.957 1.561 -1.305 1.00 0.00 H new ATOM 0 HA ASN A 12 3.046 -0.522 -1.308 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.157 -0.188 -3.596 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.495 0.311 -3.349 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.781 1.271 -5.202 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.719 3.026 -5.003 1.00 0.00 H new ATOM 209 N GLU A 13 5.073 1.025 -1.275 1.00 0.00 N ATOM 210 CA GLU A 13 6.208 1.868 -0.908 1.00 0.00 C ATOM 211 C GLU A 13 6.367 1.912 0.608 1.00 0.00 C ATOM 212 O GLU A 13 5.792 1.093 1.323 1.00 0.00 O ATOM 213 CB GLU A 13 6.013 3.287 -1.451 1.00 0.00 C ATOM 214 CG GLU A 13 7.357 3.847 -1.923 1.00 0.00 C ATOM 215 CD GLU A 13 7.685 3.310 -3.312 1.00 0.00 C ATOM 216 OE1 GLU A 13 6.808 3.344 -4.161 1.00 0.00 O ATOM 217 OE2 GLU A 13 8.808 2.874 -3.507 1.00 0.00 O ATOM 0 H GLU A 13 5.326 0.095 -1.609 1.00 0.00 H new ATOM 0 HA GLU A 13 7.110 1.442 -1.346 1.00 0.00 H new ATOM 0 HB2 GLU A 13 5.302 3.276 -2.277 1.00 0.00 H new ATOM 0 HB3 GLU A 13 5.592 3.929 -0.677 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.320 4.936 -1.944 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.143 3.569 -1.221 1.00 0.00 H new ATOM 224 N ARG A 14 7.152 2.869 1.092 1.00 0.00 N ATOM 225 CA ARG A 14 7.376 2.998 2.526 1.00 0.00 C ATOM 226 C ARG A 14 7.794 1.655 3.117 1.00 0.00 C ATOM 227 O ARG A 14 7.739 1.453 4.330 1.00 0.00 O ATOM 228 CB ARG A 14 6.100 3.489 3.214 1.00 0.00 C ATOM 229 CG ARG A 14 6.101 5.019 3.265 1.00 0.00 C ATOM 230 CD ARG A 14 4.807 5.510 3.918 1.00 0.00 C ATOM 231 NE ARG A 14 4.550 6.897 3.549 1.00 0.00 N ATOM 232 CZ ARG A 14 4.169 7.221 2.318 1.00 0.00 C ATOM 233 NH1 ARG A 14 3.944 8.470 2.011 1.00 0.00 N ATOM 234 NH2 ARG A 14 4.019 6.291 1.415 1.00 0.00 N ATOM 0 H ARG A 14 7.638 3.559 0.519 1.00 0.00 H new ATOM 0 HA ARG A 14 8.174 3.722 2.691 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.223 3.134 2.673 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.039 3.081 4.223 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.963 5.374 3.830 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.190 5.427 2.258 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.973 4.882 3.605 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.882 5.423 5.002 1.00 0.00 H new ATOM 0 HE ARG A 14 4.665 7.631 4.248 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.061 9.198 2.716 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.652 8.718 1.066 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.194 5.315 1.654 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.726 6.540 0.470 1.00 0.00 H new TER 248 ARG A 14