USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 142 hydrogens (23 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 8 DPR H : A 8 DPR N : A 9 VAL C :(H bumps) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 167:sc= -0.0506 (180deg=-0.36) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 5.024 0.802 -2.766 1.00 0.00 C HETATM 2 O ACE A 0 4.837 -0.414 -2.771 1.00 0.00 O HETATM 3 CH3 ACE A 0 3.987 1.748 -2.172 1.00 0.00 C HETATM 0 H1 ACE A 0 4.435 2.311 -1.353 1.00 0.00 H new HETATM 0 H2 ACE A 0 3.642 2.439 -2.941 1.00 0.00 H new HETATM 0 H3 ACE A 0 3.141 1.172 -1.797 1.00 0.00 H new ATOM 7 N GLU A 1 6.120 1.368 -3.271 1.00 0.00 N ATOM 8 CA GLU A 1 7.182 0.557 -3.870 1.00 0.00 C ATOM 9 C GLU A 1 8.162 0.092 -2.796 1.00 0.00 C ATOM 10 O GLU A 1 8.597 0.879 -1.951 1.00 0.00 O ATOM 11 CB GLU A 1 7.940 1.370 -4.927 1.00 0.00 C ATOM 12 CG GLU A 1 6.992 1.887 -6.027 1.00 0.00 C ATOM 13 CD GLU A 1 6.309 0.745 -6.785 1.00 0.00 C ATOM 14 OE1 GLU A 1 5.567 -0.003 -6.175 1.00 0.00 O ATOM 15 OE2 GLU A 1 6.543 0.639 -7.979 1.00 0.00 O ATOM 0 H GLU A 1 6.296 2.373 -3.278 1.00 0.00 H new ATOM 0 HA GLU A 1 6.724 -0.312 -4.342 1.00 0.00 H new ATOM 0 HB2 GLU A 1 8.440 2.213 -4.450 1.00 0.00 H new ATOM 0 HB3 GLU A 1 8.717 0.751 -5.376 1.00 0.00 H new ATOM 0 HG2 GLU A 1 6.233 2.528 -5.579 1.00 0.00 H new ATOM 0 HG3 GLU A 1 7.554 2.502 -6.730 1.00 0.00 H new ATOM 22 N ARG A 2 8.492 -1.197 -2.839 1.00 0.00 N ATOM 23 CA ARG A 2 9.406 -1.789 -1.868 1.00 0.00 C ATOM 24 C ARG A 2 10.828 -1.281 -2.076 1.00 0.00 C ATOM 25 O ARG A 2 11.779 -1.833 -1.529 1.00 0.00 O ATOM 26 CB ARG A 2 9.400 -3.320 -1.946 1.00 0.00 C ATOM 27 CG ARG A 2 10.008 -3.840 -3.240 1.00 0.00 C ATOM 28 CD ARG A 2 9.287 -3.321 -4.474 1.00 0.00 C ATOM 29 NE ARG A 2 9.911 -3.960 -5.586 1.00 0.00 N ATOM 30 CZ ARG A 2 9.532 -3.737 -6.840 1.00 0.00 C ATOM 31 NH1 ARG A 2 8.549 -2.916 -7.089 1.00 0.00 N ATOM 32 NH2 ARG A 2 10.142 -4.341 -7.824 1.00 0.00 N ATOM 0 H ARG A 2 8.139 -1.851 -3.537 1.00 0.00 H new ATOM 0 HA ARG A 2 9.056 -1.488 -0.881 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.954 -3.726 -1.099 1.00 0.00 H new ATOM 0 HB3 ARG A 2 8.375 -3.681 -1.859 1.00 0.00 H new ATOM 0 HG2 ARG A 2 11.057 -3.548 -3.287 1.00 0.00 H new ATOM 0 HG3 ARG A 2 9.980 -4.930 -3.238 1.00 0.00 H new ATOM 0 HD2 ARG A 2 8.224 -3.557 -4.434 1.00 0.00 H new ATOM 0 HD3 ARG A 2 9.370 -2.237 -4.549 1.00 0.00 H new ATOM 0 HE ARG A 2 10.676 -4.612 -5.412 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.071 -2.445 -6.321 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.259 -2.745 -8.052 1.00 0.00 H new ATOM 0 HH21 ARG A 2 10.910 -4.984 -7.630 1.00 0.00 H new ATOM 0 HH22 ARG A 2 9.851 -4.170 -8.786 1.00 0.00 H new ATOM 46 N PHE A 3 10.967 -0.238 -2.873 1.00 0.00 N ATOM 47 CA PHE A 3 12.284 0.327 -3.145 1.00 0.00 C ATOM 48 C PHE A 3 12.995 0.633 -1.825 1.00 0.00 C ATOM 49 O PHE A 3 12.608 1.545 -1.093 1.00 0.00 O ATOM 50 CB PHE A 3 12.094 1.624 -3.953 1.00 0.00 C ATOM 51 CG PHE A 3 13.403 2.327 -4.332 1.00 0.00 C ATOM 52 CD1 PHE A 3 14.681 1.817 -4.008 1.00 0.00 C ATOM 53 CD2 PHE A 3 13.312 3.537 -5.032 1.00 0.00 C ATOM 54 CE1 PHE A 3 15.832 2.525 -4.376 1.00 0.00 C ATOM 55 CE2 PHE A 3 14.466 4.239 -5.396 1.00 0.00 C ATOM 56 CZ PHE A 3 15.725 3.736 -5.065 1.00 0.00 C ATOM 0 H PHE A 3 10.194 0.235 -3.342 1.00 0.00 H new ATOM 0 HA PHE A 3 12.890 -0.380 -3.711 1.00 0.00 H new ATOM 0 HB2 PHE A 3 11.542 1.393 -4.864 1.00 0.00 H new ATOM 0 HB3 PHE A 3 11.479 2.313 -3.373 1.00 0.00 H new ATOM 0 HD1 PHE A 3 14.770 0.881 -3.476 1.00 0.00 H new ATOM 0 HD2 PHE A 3 12.341 3.932 -5.293 1.00 0.00 H new ATOM 0 HE1 PHE A 3 16.807 2.133 -4.126 1.00 0.00 H new ATOM 0 HE2 PHE A 3 14.382 5.172 -5.934 1.00 0.00 H new ATOM 0 HZ PHE A 3 16.615 4.282 -5.341 1.00 0.00 H new ATOM 66 N TYR A 4 14.073 -0.106 -1.549 1.00 0.00 N ATOM 67 CA TYR A 4 14.859 0.135 -0.347 1.00 0.00 C ATOM 68 C TYR A 4 16.301 -0.207 -0.669 1.00 0.00 C ATOM 69 O TYR A 4 16.567 -0.985 -1.585 1.00 0.00 O ATOM 70 CB TYR A 4 14.368 -0.735 0.840 1.00 0.00 C ATOM 71 CG TYR A 4 14.663 -2.212 0.650 1.00 0.00 C ATOM 72 CD1 TYR A 4 15.991 -2.670 0.685 1.00 0.00 C ATOM 73 CD2 TYR A 4 13.623 -3.122 0.444 1.00 0.00 C ATOM 74 CE1 TYR A 4 16.277 -4.021 0.518 1.00 0.00 C ATOM 75 CE2 TYR A 4 13.909 -4.482 0.276 1.00 0.00 C ATOM 76 CZ TYR A 4 15.235 -4.933 0.313 1.00 0.00 C ATOM 77 OH TYR A 4 15.515 -6.274 0.147 1.00 0.00 O ATOM 0 H TYR A 4 14.415 -0.866 -2.137 1.00 0.00 H new ATOM 0 HA TYR A 4 14.755 1.178 -0.048 1.00 0.00 H new ATOM 0 HB2 TYR A 4 14.843 -0.390 1.758 1.00 0.00 H new ATOM 0 HB3 TYR A 4 13.294 -0.597 0.965 1.00 0.00 H new ATOM 0 HD1 TYR A 4 16.796 -1.968 0.843 1.00 0.00 H new ATOM 0 HD2 TYR A 4 12.600 -2.777 0.414 1.00 0.00 H new ATOM 0 HE1 TYR A 4 17.300 -4.365 0.546 1.00 0.00 H new ATOM 0 HE2 TYR A 4 13.105 -5.186 0.117 1.00 0.00 H new ATOM 0 HH TYR A 4 14.679 -6.769 0.017 1.00 0.00 H new ATOM 87 N GLU A 5 17.228 0.319 0.115 1.00 0.00 N ATOM 88 CA GLU A 5 18.645 0.005 -0.064 1.00 0.00 C ATOM 89 C GLU A 5 19.251 -0.212 1.308 1.00 0.00 C ATOM 90 O GLU A 5 19.418 0.734 2.083 1.00 0.00 O ATOM 91 CB GLU A 5 19.381 1.142 -0.785 1.00 0.00 C ATOM 92 CG GLU A 5 18.766 1.374 -2.166 1.00 0.00 C ATOM 93 CD GLU A 5 18.875 0.110 -3.016 1.00 0.00 C ATOM 94 OE1 GLU A 5 19.988 -0.344 -3.224 1.00 0.00 O ATOM 95 OE2 GLU A 5 17.848 -0.375 -3.457 1.00 0.00 O ATOM 0 H GLU A 5 17.031 0.964 0.880 1.00 0.00 H new ATOM 0 HA GLU A 5 18.743 -0.890 -0.678 1.00 0.00 H new ATOM 0 HB2 GLU A 5 19.322 2.056 -0.194 1.00 0.00 H new ATOM 0 HB3 GLU A 5 20.438 0.895 -0.886 1.00 0.00 H new ATOM 0 HG2 GLU A 5 17.720 1.661 -2.062 1.00 0.00 H new ATOM 0 HG3 GLU A 5 19.275 2.200 -2.664 1.00 0.00 H new ATOM 102 N LYS A 6 19.561 -1.459 1.644 1.00 0.00 N ATOM 103 CA LYS A 6 20.117 -1.724 2.959 1.00 0.00 C ATOM 104 C LYS A 6 21.108 -2.855 2.979 1.00 0.00 C ATOM 105 O LYS A 6 21.469 -3.423 1.948 1.00 0.00 O ATOM 106 CB LYS A 6 19.013 -1.943 3.994 1.00 0.00 C ATOM 107 CG LYS A 6 18.059 -3.129 3.719 1.00 0.00 C ATOM 108 CD LYS A 6 18.781 -4.485 3.644 1.00 0.00 C ATOM 109 CE LYS A 6 17.745 -5.600 3.503 1.00 0.00 C ATOM 110 NZ LYS A 6 18.441 -6.915 3.422 1.00 0.00 N ATOM 0 H LYS A 6 19.441 -2.276 1.045 1.00 0.00 H new ATOM 0 HA LYS A 6 20.677 -0.829 3.230 1.00 0.00 H new ATOM 0 HB2 LYS A 6 19.479 -2.094 4.968 1.00 0.00 H new ATOM 0 HB3 LYS A 6 18.419 -1.032 4.062 1.00 0.00 H new ATOM 0 HG2 LYS A 6 17.305 -3.170 4.505 1.00 0.00 H new ATOM 0 HG3 LYS A 6 17.533 -2.953 2.781 1.00 0.00 H new ATOM 0 HD2 LYS A 6 19.466 -4.499 2.796 1.00 0.00 H new ATOM 0 HD3 LYS A 6 19.381 -4.641 4.541 1.00 0.00 H new ATOM 0 HE2 LYS A 6 17.064 -5.588 4.354 1.00 0.00 H new ATOM 0 HE3 LYS A 6 17.142 -5.440 2.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 17.737 -7.675 3.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 19.074 -6.923 2.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 18.998 -7.067 4.287 1.00 0.00 H new HETATM 124 CAA 4G6 A 7 24.856 -4.508 5.268 1.00 0.00 C HETATM 125 CAF 4G6 A 7 23.961 -3.564 4.463 1.00 0.00 C HETATM 126 CAB 4G6 A 7 24.567 -3.367 3.072 1.00 0.00 C HETATM 127 NAD 4G6 A 7 23.830 -2.269 5.148 1.00 0.00 N HETATM 128 CAE 4G6 A 7 22.584 -4.208 4.303 1.00 0.00 C HETATM 129 NAC 4G6 A 7 21.576 -3.151 4.150 1.00 0.00 N HETATM 140 N DPR A 8 21.777 -0.042 6.870 1.00 0.00 N HETATM 141 CA DPR A 8 23.116 -0.726 6.856 1.00 0.00 C HETATM 142 CB DPR A 8 23.934 0.252 6.018 1.00 0.00 C HETATM 143 CG DPR A 8 23.451 1.599 6.462 1.00 0.00 C HETATM 144 CD DPR A 8 21.962 1.424 6.827 1.00 0.00 C HETATM 145 C DPR A 8 23.137 -2.150 6.263 1.00 0.00 C HETATM 146 O DPR A 8 22.562 -3.089 6.812 1.00 0.00 O HETATM 0 HG3 DPR A 8 24.023 1.954 7.319 1.00 0.00 H new HETATM 0 HG2 DPR A 8 23.573 2.337 5.669 1.00 0.00 H new HETATM 0 HD3 DPR A 8 21.312 1.887 6.085 1.00 0.00 H new HETATM 0 HD2 DPR A 8 21.729 1.885 7.787 1.00 0.00 H new HETATM 0 HB3 DPR A 8 25.003 0.133 6.195 1.00 0.00 H new HETATM 0 HB2 DPR A 8 23.768 0.100 4.951 1.00 0.00 H new HETATM 0 HA DPR A 8 23.487 -0.914 7.863 1.00 0.00 H new ATOM 154 N VAL A 9 18.825 0.651 5.682 1.00 0.00 N ATOM 155 CA VAL A 9 19.328 0.195 6.993 1.00 0.00 C ATOM 156 C VAL A 9 20.613 -0.672 6.903 1.00 0.00 C ATOM 157 O VAL A 9 20.552 -1.897 6.941 1.00 0.00 O ATOM 158 CB VAL A 9 18.224 -0.578 7.773 1.00 0.00 C ATOM 159 CG1 VAL A 9 17.067 0.362 8.139 1.00 0.00 C ATOM 160 CG2 VAL A 9 17.637 -1.721 6.934 1.00 0.00 C ATOM 0 HA VAL A 9 19.598 1.102 7.534 1.00 0.00 H new ATOM 0 HB VAL A 9 18.697 -0.981 8.669 1.00 0.00 H new ATOM 0 HG11 VAL A 9 16.304 -0.195 8.684 1.00 0.00 H new ATOM 0 HG12 VAL A 9 17.441 1.173 8.765 1.00 0.00 H new ATOM 0 HG13 VAL A 9 16.633 0.776 7.229 1.00 0.00 H new ATOM 0 HG21 VAL A 9 16.870 -2.238 7.510 1.00 0.00 H new ATOM 0 HG22 VAL A 9 17.195 -1.315 6.024 1.00 0.00 H new ATOM 0 HG23 VAL A 9 18.428 -2.423 6.671 1.00 0.00 H new ATOM 170 N GLN A 10 16.162 2.486 4.168 1.00 0.00 N ATOM 171 CA GLN A 10 17.580 2.112 4.164 1.00 0.00 C ATOM 172 C GLN A 10 18.041 1.736 5.574 1.00 0.00 C ATOM 173 O GLN A 10 17.701 2.418 6.539 1.00 0.00 O ATOM 174 CB GLN A 10 18.437 3.277 3.643 1.00 0.00 C ATOM 175 CG GLN A 10 18.015 3.660 2.217 1.00 0.00 C ATOM 176 CD GLN A 10 18.905 4.787 1.702 1.00 0.00 C ATOM 177 OE1 GLN A 10 20.122 4.626 1.611 1.00 0.00 O ATOM 178 NE2 GLN A 10 18.369 5.927 1.361 1.00 0.00 N ATOM 0 HA GLN A 10 17.701 1.251 3.507 1.00 0.00 H new ATOM 0 HB2 GLN A 10 18.331 4.138 4.303 1.00 0.00 H new ATOM 0 HB3 GLN A 10 19.490 2.995 3.654 1.00 0.00 H new ATOM 0 HG2 GLN A 10 18.092 2.794 1.560 1.00 0.00 H new ATOM 0 HG3 GLN A 10 16.972 3.975 2.209 1.00 0.00 H new ATOM 0 HE21 GLN A 10 17.360 6.059 1.437 1.00 0.00 H new ATOM 0 HE22 GLN A 10 18.959 6.686 1.019 1.00 0.00 H new ATOM 187 N LYS A 11 13.468 3.202 1.939 1.00 0.00 N ATOM 188 CA LYS A 11 13.922 2.673 3.222 1.00 0.00 C ATOM 189 C LYS A 11 15.379 2.229 3.118 1.00 0.00 C ATOM 190 O LYS A 11 15.795 1.679 2.101 1.00 0.00 O ATOM 191 CB LYS A 11 13.031 1.488 3.616 1.00 0.00 C ATOM 192 CG LYS A 11 13.499 0.826 4.928 1.00 0.00 C ATOM 193 CD LYS A 11 13.526 1.793 6.135 1.00 0.00 C ATOM 194 CE LYS A 11 12.141 2.399 6.405 1.00 0.00 C ATOM 195 NZ LYS A 11 11.155 1.308 6.643 1.00 0.00 N ATOM 0 HA LYS A 11 13.853 3.448 3.985 1.00 0.00 H new ATOM 0 HB2 LYS A 11 12.002 1.830 3.729 1.00 0.00 H new ATOM 0 HB3 LYS A 11 13.035 0.749 2.815 1.00 0.00 H new ATOM 0 HG2 LYS A 11 12.839 -0.011 5.158 1.00 0.00 H new ATOM 0 HG3 LYS A 11 14.497 0.414 4.781 1.00 0.00 H new ATOM 0 HD2 LYS A 11 13.870 1.260 7.021 1.00 0.00 H new ATOM 0 HD3 LYS A 11 14.243 2.592 5.946 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.184 3.059 7.272 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.828 3.007 5.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.281 1.710 7.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.941 0.831 5.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.554 0.620 7.313 1.00 0.00 H new ATOM 209 N PHE A 12 11.598 5.081 0.284 1.00 0.00 N ATOM 210 CA PHE A 12 13.051 4.917 0.270 1.00 0.00 C ATOM 211 C PHE A 12 13.550 4.499 1.650 1.00 0.00 C ATOM 212 O PHE A 12 14.006 5.332 2.433 1.00 0.00 O ATOM 213 CB PHE A 12 13.738 6.235 -0.122 1.00 0.00 C ATOM 214 CG PHE A 12 13.365 6.710 -1.525 1.00 0.00 C ATOM 215 CD1 PHE A 12 12.509 5.975 -2.379 1.00 0.00 C ATOM 216 CD2 PHE A 12 13.909 7.921 -1.977 1.00 0.00 C ATOM 217 CE1 PHE A 12 12.216 6.463 -3.657 1.00 0.00 C ATOM 218 CE2 PHE A 12 13.608 8.400 -3.256 1.00 0.00 C ATOM 219 CZ PHE A 12 12.763 7.670 -4.095 1.00 0.00 C ATOM 0 HA PHE A 12 13.295 4.146 -0.461 1.00 0.00 H new ATOM 0 HB2 PHE A 12 13.470 7.006 0.600 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.819 6.106 -0.064 1.00 0.00 H new ATOM 0 HD1 PHE A 12 12.083 5.040 -2.045 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.565 8.488 -1.333 1.00 0.00 H new ATOM 0 HE1 PHE A 12 11.562 5.902 -4.309 1.00 0.00 H new ATOM 0 HE2 PHE A 12 14.029 9.335 -3.595 1.00 0.00 H new ATOM 0 HZ PHE A 12 12.533 8.040 -5.083 1.00 0.00 H new ATOM 229 N ILE A 13 8.693 4.302 -1.043 1.00 0.00 N ATOM 230 CA ILE A 13 9.286 4.338 0.302 1.00 0.00 C ATOM 231 C ILE A 13 10.781 4.030 0.259 1.00 0.00 C ATOM 232 O ILE A 13 11.183 2.868 0.224 1.00 0.00 O ATOM 233 CB ILE A 13 8.590 3.310 1.200 1.00 0.00 C ATOM 234 CG1 ILE A 13 7.082 3.618 1.283 1.00 0.00 C ATOM 235 CG2 ILE A 13 9.214 3.335 2.599 1.00 0.00 C ATOM 236 CD1 ILE A 13 6.829 5.025 1.854 1.00 0.00 C ATOM 0 HA ILE A 13 9.150 5.343 0.702 1.00 0.00 H new ATOM 0 HB ILE A 13 8.721 2.316 0.773 1.00 0.00 H new ATOM 0 HG12 ILE A 13 6.638 3.541 0.291 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.591 2.875 1.911 1.00 0.00 H new ATOM 0 HG21 ILE A 13 8.715 2.602 3.233 1.00 0.00 H new ATOM 0 HG22 ILE A 13 10.274 3.092 2.529 1.00 0.00 H new ATOM 0 HG23 ILE A 13 9.097 4.329 3.032 1.00 0.00 H new ATOM 0 HD11 ILE A 13 5.756 5.212 1.900 1.00 0.00 H new ATOM 0 HD12 ILE A 13 7.252 5.092 2.856 1.00 0.00 H new ATOM 0 HD13 ILE A 13 7.300 5.769 1.211 1.00 0.00 H new ATOM 248 N ARG A 14 6.106 5.622 -3.033 1.00 0.00 N ATOM 249 CA ARG A 14 7.477 5.143 -2.942 1.00 0.00 C ATOM 250 C ARG A 14 8.041 5.345 -1.549 1.00 0.00 C ATOM 251 O ARG A 14 7.885 6.405 -0.947 1.00 0.00 O ATOM 252 CB ARG A 14 8.346 5.853 -3.971 1.00 0.00 C ATOM 253 CG ARG A 14 7.821 5.500 -5.355 1.00 0.00 C ATOM 254 CD ARG A 14 8.638 6.220 -6.430 1.00 0.00 C ATOM 255 NE ARG A 14 10.033 5.801 -6.385 1.00 0.00 N ATOM 256 CZ ARG A 14 10.927 6.311 -7.229 1.00 0.00 C ATOM 257 NH1 ARG A 14 10.551 7.181 -8.125 1.00 0.00 N ATOM 258 NH2 ARG A 14 12.175 5.937 -7.166 1.00 0.00 N ATOM 0 HA ARG A 14 7.476 4.073 -3.150 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.316 6.931 -3.816 1.00 0.00 H new ATOM 0 HB3 ARG A 14 9.387 5.545 -3.868 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.875 4.422 -5.508 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.771 5.782 -5.436 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.221 6.007 -7.414 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.572 7.298 -6.283 1.00 0.00 H new ATOM 0 HE ARG A 14 10.328 5.108 -5.698 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.574 7.469 -8.178 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.234 7.573 -8.773 1.00 0.00 H new ATOM 0 HH21 ARG A 14 12.468 5.252 -6.469 1.00 0.00 H new ATOM 0 HH22 ARG A 14 12.858 6.329 -7.814 1.00 0.00 H new HETATM 272 C ACE A 15 5.132 5.046 -2.342 1.00 0.00 C HETATM 273 O ACE A 15 5.321 4.086 -1.595 1.00 0.00 O HETATM 274 CH3 ACE A 15 3.738 5.638 -2.520 1.00 0.00 C HETATM 0 H1 ACE A 15 3.745 6.684 -2.212 1.00 0.00 H new HETATM 0 H2 ACE A 15 3.445 5.570 -3.568 1.00 0.00 H new HETATM 0 H3 ACE A 15 3.027 5.084 -1.907 1.00 0.00 H new TER 278 ACE A 15