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= -1.34 (180deg=-1.34) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN :FLIP amide:sc= -0.839! C(o=-5.5!,f=-0.84!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.179 -0.633 -0.014 1.00 0.00 N ATOM 2 CA GLY A 1 10.539 -1.986 -0.422 1.00 0.00 C ATOM 3 C GLY A 1 9.320 -2.901 -0.398 1.00 0.00 C ATOM 4 O GLY A 1 9.388 -4.055 -0.819 1.00 0.00 O ATOM 0 H2 GLY A 1 11.024 -0.027 -0.038 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.965 -1.967 -1.425 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.308 -2.379 0.244 1.00 0.00 H new ATOM 8 N SER A 2 8.206 -2.374 0.098 1.00 0.00 N ATOM 9 CA SER A 2 6.972 -3.148 0.174 1.00 0.00 C ATOM 10 C SER A 2 5.781 -2.284 -0.226 1.00 0.00 C ATOM 11 O SER A 2 5.942 -1.113 -0.565 1.00 0.00 O ATOM 12 CB SER A 2 6.772 -3.673 1.595 1.00 0.00 C ATOM 13 OG SER A 2 7.947 -3.430 2.356 1.00 0.00 O ATOM 0 H SER A 2 8.132 -1.420 0.451 1.00 0.00 H new ATOM 0 HA SER A 2 7.046 -3.990 -0.514 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.917 -3.182 2.059 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.554 -4.741 1.573 1.00 0.00 H new ATOM 0 HG SER A 2 7.821 -3.764 3.269 1.00 0.00 H new ATOM 19 N LYS A 3 4.587 -2.867 -0.176 1.00 0.00 N ATOM 20 CA LYS A 3 3.374 -2.135 -0.531 1.00 0.00 C ATOM 21 C LYS A 3 2.136 -2.996 -0.303 1.00 0.00 C ATOM 22 O LYS A 3 2.197 -4.223 -0.386 1.00 0.00 O ATOM 23 CB LYS A 3 3.421 -1.683 -1.999 1.00 0.00 C ATOM 24 CG LYS A 3 3.674 -2.883 -2.919 1.00 0.00 C ATOM 25 CD LYS A 3 3.404 -2.476 -4.369 1.00 0.00 C ATOM 26 CE LYS A 3 4.518 -3.019 -5.265 1.00 0.00 C ATOM 27 NZ LYS A 3 4.236 -2.657 -6.683 1.00 0.00 N ATOM 0 H LYS A 3 4.433 -3.836 0.104 1.00 0.00 H new ATOM 0 HA LYS A 3 3.318 -1.255 0.110 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.481 -1.202 -2.268 1.00 0.00 H new ATOM 0 HB3 LYS A 3 4.208 -0.941 -2.133 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.703 -3.227 -2.812 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.028 -3.715 -2.637 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.439 -2.865 -4.694 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.354 -1.390 -4.450 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.479 -2.608 -4.958 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.587 -4.102 -5.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.993 -3.026 -7.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.326 -3.070 -6.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.191 -1.622 -6.775 1.00 0.00 H new ATOM 41 N ARG A 4 1.014 -2.343 -0.022 1.00 0.00 N ATOM 42 CA ARG A 4 -0.237 -3.054 0.210 1.00 0.00 C ATOM 43 C ARG A 4 -1.394 -2.321 -0.461 1.00 0.00 C ATOM 44 O ARG A 4 -1.180 -1.375 -1.221 1.00 0.00 O ATOM 45 CB ARG A 4 -0.503 -3.179 1.713 1.00 0.00 C ATOM 46 CG ARG A 4 0.434 -4.226 2.318 1.00 0.00 C ATOM 47 CD ARG A 4 0.071 -4.451 3.786 1.00 0.00 C ATOM 48 NE ARG A 4 -0.741 -3.347 4.283 1.00 0.00 N ATOM 49 CZ ARG A 4 -0.811 -3.075 5.582 1.00 0.00 C ATOM 50 NH1 ARG A 4 -1.547 -2.081 6.002 1.00 0.00 N ATOM 51 NH2 ARG A 4 -0.145 -3.801 6.437 1.00 0.00 N ATOM 0 H ARG A 4 0.945 -1.328 0.050 1.00 0.00 H new ATOM 0 HA ARG A 4 -0.154 -4.052 -0.220 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.351 -2.216 2.200 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.541 -3.463 1.886 1.00 0.00 H new ATOM 0 HG2 ARG A 4 0.355 -5.162 1.766 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.469 -3.894 2.235 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.474 -5.389 3.893 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.979 -4.540 4.382 1.00 0.00 H new ATOM 0 HE ARG A 4 -1.265 -2.773 3.622 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.068 -1.514 5.333 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -1.601 -1.872 6.999 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.429 -4.577 6.109 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.199 -3.592 7.434 1.00 0.00 H new ATOM 65 N PHE A 5 -2.616 -2.765 -0.181 1.00 0.00 N ATOM 66 CA PHE A 5 -3.801 -2.149 -0.769 1.00 0.00 C ATOM 67 C PHE A 5 -4.784 -1.719 0.317 1.00 0.00 C ATOM 68 O PHE A 5 -4.865 -2.343 1.376 1.00 0.00 O ATOM 69 CB PHE A 5 -4.484 -3.140 -1.713 1.00 0.00 C ATOM 70 CG PHE A 5 -4.751 -2.471 -3.040 1.00 0.00 C ATOM 71 CD1 PHE A 5 -6.058 -2.121 -3.399 1.00 0.00 C ATOM 72 CD2 PHE A 5 -3.689 -2.202 -3.912 1.00 0.00 C ATOM 73 CE1 PHE A 5 -6.304 -1.501 -4.630 1.00 0.00 C ATOM 74 CE2 PHE A 5 -3.936 -1.581 -5.143 1.00 0.00 C ATOM 75 CZ PHE A 5 -5.242 -1.231 -5.502 1.00 0.00 C ATOM 0 H PHE A 5 -2.811 -3.545 0.446 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.489 -1.266 -1.326 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.852 -4.016 -1.856 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -5.419 -3.490 -1.275 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.877 -2.329 -2.726 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.681 -2.473 -3.636 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -7.312 -1.231 -4.907 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.117 -1.372 -5.816 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.431 -0.753 -6.452 1.00 0.00 H new ATOM 85 N ARG A 6 -5.540 -0.660 0.040 1.00 0.00 N ATOM 86 CA ARG A 6 -6.527 -0.170 0.999 1.00 0.00 C ATOM 87 C ARG A 6 -7.800 0.251 0.270 1.00 0.00 C ATOM 88 O ARG A 6 -8.080 1.439 0.121 1.00 0.00 O ATOM 89 CB ARG A 6 -5.971 1.013 1.806 1.00 0.00 C ATOM 90 CG ARG A 6 -5.272 0.489 3.064 1.00 0.00 C ATOM 91 CD ARG A 6 -6.303 0.257 4.171 1.00 0.00 C ATOM 92 NE ARG A 6 -6.395 1.433 5.029 1.00 0.00 N ATOM 93 CZ ARG A 6 -5.463 1.693 5.940 1.00 0.00 C ATOM 94 NH1 ARG A 6 -5.566 2.754 6.694 1.00 0.00 N ATOM 95 NH2 ARG A 6 -4.446 0.888 6.081 1.00 0.00 N ATOM 0 H ARG A 6 -5.490 -0.130 -0.830 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.759 -0.979 1.692 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.269 1.584 1.198 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.779 1.691 2.081 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.750 -0.441 2.840 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.521 1.204 3.398 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.277 0.042 3.731 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.021 -0.613 4.764 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.188 2.066 4.928 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.362 3.383 6.584 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.851 2.954 7.393 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.366 0.059 5.492 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.731 1.088 6.780 1.00 0.00 H new HETATM 109 N DPR A 7 -8.563 -0.707 -0.189 1.00 0.00 N HETATM 110 CA DPR A 7 -9.834 -0.464 -0.924 1.00 0.00 C HETATM 111 CB DPR A 7 -9.998 -1.742 -1.746 1.00 0.00 C HETATM 112 CG DPR A 7 -9.348 -2.819 -0.939 1.00 0.00 C HETATM 113 CD DPR A 7 -8.291 -2.148 -0.054 1.00 0.00 C HETATM 114 C DPR A 7 -9.773 0.764 -1.845 1.00 0.00 C HETATM 115 O DPR A 7 -9.260 0.677 -2.961 1.00 0.00 O HETATM 0 HG3 DPR A 7 -10.085 -3.341 -0.329 1.00 0.00 H new HETATM 0 HG2 DPR A 7 -8.889 -3.563 -1.590 1.00 0.00 H new HETATM 0 HD3 DPR A 7 -7.282 -2.395 -0.384 1.00 0.00 H new HETATM 0 HD2 DPR A 7 -8.376 -2.473 0.983 1.00 0.00 H new HETATM 0 HB3 DPR A 7 -11.051 -1.964 -1.922 1.00 0.00 H new HETATM 0 HB2 DPR A 7 -9.525 -1.644 -2.723 1.00 0.00 H new HETATM 0 HA DPR A 7 -10.662 -0.253 -0.247 1.00 0.00 H new ATOM 123 N PRO A 8 -10.296 1.893 -1.421 1.00 0.00 N ATOM 124 CA PRO A 8 -10.305 3.135 -2.257 1.00 0.00 C ATOM 125 C PRO A 8 -8.907 3.679 -2.554 1.00 0.00 C ATOM 126 O PRO A 8 -8.731 4.440 -3.507 1.00 0.00 O ATOM 127 CB PRO A 8 -11.109 4.141 -1.423 1.00 0.00 C ATOM 128 CG PRO A 8 -11.043 3.641 -0.020 1.00 0.00 C ATOM 129 CD PRO A 8 -10.935 2.119 -0.111 1.00 0.00 C ATOM 0 HA PRO A 8 -10.734 2.938 -3.240 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -10.686 5.143 -1.503 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -12.141 4.202 -1.769 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -10.183 4.061 0.502 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -11.931 3.935 0.540 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.336 1.710 0.703 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.914 1.644 -0.056 1.00 0.00 H new ATOM 137 N ILE A 9 -7.922 3.307 -1.738 1.00 0.00 N ATOM 138 CA ILE A 9 -6.557 3.796 -1.942 1.00 0.00 C ATOM 139 C ILE A 9 -5.533 2.668 -1.821 1.00 0.00 C ATOM 140 O ILE A 9 -5.733 1.702 -1.081 1.00 0.00 O ATOM 141 CB ILE A 9 -6.240 4.888 -0.914 1.00 0.00 C ATOM 142 CG1 ILE A 9 -6.706 4.437 0.472 1.00 0.00 C ATOM 143 CG2 ILE A 9 -6.965 6.180 -1.295 1.00 0.00 C ATOM 144 CD1 ILE A 9 -5.688 4.882 1.523 1.00 0.00 C ATOM 0 H ILE A 9 -8.038 2.680 -0.942 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.494 4.204 -2.951 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.165 5.065 -0.899 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.684 4.863 0.695 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.818 3.353 0.495 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.738 6.954 -0.562 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -6.634 6.505 -2.281 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -8.040 6.002 -1.313 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.020 4.561 2.510 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.719 4.435 1.303 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.599 5.968 1.506 1.00 0.00 H new ATOM 156 N ILE A 10 -4.429 2.806 -2.553 1.00 0.00 N ATOM 157 CA ILE A 10 -3.365 1.809 -2.520 1.00 0.00 C ATOM 158 C ILE A 10 -2.316 2.198 -1.480 1.00 0.00 C ATOM 159 O ILE A 10 -2.106 3.383 -1.218 1.00 0.00 O ATOM 160 CB ILE A 10 -2.719 1.678 -3.906 1.00 0.00 C ATOM 161 CG1 ILE A 10 -1.831 2.897 -4.200 1.00 0.00 C ATOM 162 CG2 ILE A 10 -3.816 1.590 -4.969 1.00 0.00 C ATOM 163 CD1 ILE A 10 -0.362 2.534 -3.965 1.00 0.00 C ATOM 0 H ILE A 10 -4.250 3.596 -3.173 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.792 0.845 -2.243 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.105 0.778 -3.925 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.975 3.224 -5.230 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.117 3.730 -3.558 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.361 1.497 -5.955 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.442 0.719 -4.775 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.428 2.491 -4.936 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.265 3.401 -4.174 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.224 2.229 -2.928 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.080 1.714 -4.625 1.00 0.00 H new ATOM 175 N PHE A 11 -1.668 1.199 -0.885 1.00 0.00 N ATOM 176 CA PHE A 11 -0.651 1.455 0.131 1.00 0.00 C ATOM 177 C PHE A 11 0.741 1.115 -0.393 1.00 0.00 C ATOM 178 O PHE A 11 0.927 0.115 -1.086 1.00 0.00 O ATOM 179 CB PHE A 11 -0.942 0.613 1.375 1.00 0.00 C ATOM 180 CG PHE A 11 -1.295 1.513 2.537 1.00 0.00 C ATOM 181 CD1 PHE A 11 -2.323 2.456 2.408 1.00 0.00 C ATOM 182 CD2 PHE A 11 -0.595 1.403 3.746 1.00 0.00 C ATOM 183 CE1 PHE A 11 -2.651 3.287 3.486 1.00 0.00 C ATOM 184 CE2 PHE A 11 -0.923 2.235 4.824 1.00 0.00 C ATOM 185 CZ PHE A 11 -1.950 3.177 4.693 1.00 0.00 C ATOM 0 H PHE A 11 -1.828 0.212 -1.087 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.680 2.515 0.384 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.763 -0.075 1.175 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.072 0.006 1.625 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.863 2.542 1.477 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.198 0.676 3.847 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.445 4.013 3.387 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.384 2.150 5.756 1.00 0.00 H new ATOM 0 HZ PHE A 11 -2.202 3.820 5.524 1.00 0.00 H new ATOM 195 N ASN A 12 1.713 1.956 -0.048 1.00 0.00 N ATOM 196 CA ASN A 12 3.094 1.745 -0.476 1.00 0.00 C ATOM 197 C ASN A 12 4.021 1.706 0.735 1.00 0.00 C ATOM 198 O ASN A 12 3.721 2.290 1.776 1.00 0.00 O ATOM 199 CB ASN A 12 3.527 2.872 -1.416 1.00 0.00 C ATOM 200 CG ASN A 12 5.027 2.786 -1.676 1.00 0.00 C ATOM 201 OD1 ASN A 12 5.590 1.616 -1.809 1.00 0.00 O flip ATOM 202 ND2 ASN A 12 5.703 3.810 -1.761 1.00 0.00 N flip ATOM 0 H ASN A 12 1.571 2.788 0.525 1.00 0.00 H new ATOM 0 HA ASN A 12 3.155 0.792 -1.002 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.982 2.802 -2.357 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.280 3.838 -0.976 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.261 4.723 -1.657 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.706 3.746 -1.936 1.00 0.00 H new ATOM 209 N GLU A 13 5.148 1.013 0.596 1.00 0.00 N ATOM 210 CA GLU A 13 6.105 0.908 1.693 1.00 0.00 C ATOM 211 C GLU A 13 7.530 0.794 1.161 1.00 0.00 C ATOM 212 O GLU A 13 7.754 0.301 0.055 1.00 0.00 O ATOM 213 CB GLU A 13 5.781 -0.316 2.553 1.00 0.00 C ATOM 214 CG GLU A 13 5.453 0.133 3.978 1.00 0.00 C ATOM 215 CD GLU A 13 5.207 -1.082 4.863 1.00 0.00 C ATOM 216 OE1 GLU A 13 4.766 -0.894 5.985 1.00 0.00 O ATOM 217 OE2 GLU A 13 5.462 -2.184 4.406 1.00 0.00 O ATOM 0 H GLU A 13 5.419 0.521 -0.255 1.00 0.00 H new ATOM 0 HA GLU A 13 6.030 1.811 2.299 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.937 -0.859 2.128 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.628 -1.001 2.562 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.275 0.725 4.380 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.571 0.774 3.972 1.00 0.00 H new ATOM 224 N ARG A 14 8.491 1.252 1.959 1.00 0.00 N ATOM 225 CA ARG A 14 9.896 1.195 1.560 1.00 0.00 C ATOM 226 C ARG A 14 10.306 -0.242 1.251 1.00 0.00 C ATOM 227 O ARG A 14 10.726 -0.981 2.141 1.00 0.00 O ATOM 228 CB ARG A 14 10.791 1.750 2.674 1.00 0.00 C ATOM 229 CG ARG A 14 11.033 3.246 2.447 1.00 0.00 C ATOM 230 CD ARG A 14 11.371 3.918 3.780 1.00 0.00 C ATOM 231 NE ARG A 14 12.004 2.962 4.683 1.00 0.00 N ATOM 232 CZ ARG A 14 13.310 2.726 4.628 1.00 0.00 C ATOM 233 NH1 ARG A 14 13.853 1.867 5.448 1.00 0.00 N ATOM 234 NH2 ARG A 14 14.052 3.353 3.756 1.00 0.00 N ATOM 0 H ARG A 14 8.326 1.663 2.878 1.00 0.00 H new ATOM 0 HA ARG A 14 10.018 1.803 0.664 1.00 0.00 H new ATOM 0 HB2 ARG A 14 10.321 1.591 3.644 1.00 0.00 H new ATOM 0 HB3 ARG A 14 11.741 1.217 2.690 1.00 0.00 H new ATOM 0 HG2 ARG A 14 11.849 3.390 1.738 1.00 0.00 H new ATOM 0 HG3 ARG A 14 10.147 3.706 2.010 1.00 0.00 H new ATOM 0 HD2 ARG A 14 12.037 4.764 3.610 1.00 0.00 H new ATOM 0 HD3 ARG A 14 10.463 4.313 4.236 1.00 0.00 H new ATOM 0 HE ARG A 14 11.434 2.466 5.368 1.00 0.00 H new ATOM 0 HH11 ARG A 14 13.274 1.377 6.131 1.00 0.00 H new ATOM 0 HH12 ARG A 14 14.856 1.686 5.406 1.00 0.00 H new ATOM 0 HH21 ARG A 14 13.629 4.025 3.116 1.00 0.00 H new ATOM 0 HH22 ARG A 14 15.055 3.171 3.715 1.00 0.00 H new TER 248 ARG A 14