USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 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+ 140:sc= -0.0395 (180deg=-0.633) USER MOD Single : A 10 GLN : amide:sc= -1.41 K(o=-1.4,f=-3.1!) USER MOD Single : A 11 LYS NZ :NH3+ 142:sc= -1.92 (180deg=-2.89) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 7.621 3.431 -6.213 1.00 0.00 C HETATM 2 O ACE A 0 8.133 3.333 -7.328 1.00 0.00 O HETATM 3 CH3 ACE A 0 6.142 3.762 -6.059 1.00 0.00 C HETATM 0 H1 ACE A 0 5.642 2.954 -5.525 1.00 0.00 H new HETATM 0 H2 ACE A 0 6.033 4.690 -5.498 1.00 0.00 H new HETATM 0 H3 ACE A 0 5.691 3.879 -7.044 1.00 0.00 H new ATOM 7 N GLU A 1 8.305 3.244 -5.084 1.00 0.00 N ATOM 8 CA GLU A 1 9.721 2.908 -5.095 1.00 0.00 C ATOM 9 C GLU A 1 9.966 1.930 -3.949 1.00 0.00 C ATOM 10 O GLU A 1 9.497 2.153 -2.827 1.00 0.00 O ATOM 11 CB GLU A 1 10.556 4.179 -4.943 1.00 0.00 C ATOM 12 CG GLU A 1 12.029 3.820 -5.040 1.00 0.00 C ATOM 13 CD GLU A 1 12.887 5.074 -4.900 1.00 0.00 C ATOM 14 OE1 GLU A 1 12.726 5.970 -5.713 1.00 0.00 O ATOM 15 OE2 GLU A 1 13.697 5.121 -3.990 1.00 0.00 O ATOM 0 H GLU A 1 7.897 3.320 -4.152 1.00 0.00 H new ATOM 0 HA GLU A 1 10.013 2.445 -6.037 1.00 0.00 H new ATOM 0 HB2 GLU A 1 10.292 4.897 -5.719 1.00 0.00 H new ATOM 0 HB3 GLU A 1 10.347 4.654 -3.984 1.00 0.00 H new ATOM 0 HG2 GLU A 1 12.288 3.104 -4.260 1.00 0.00 H new ATOM 0 HG3 GLU A 1 12.231 3.337 -5.996 1.00 0.00 H new ATOM 22 N ARG A 2 10.616 0.812 -4.257 1.00 0.00 N ATOM 23 CA ARG A 2 10.812 -0.252 -3.271 1.00 0.00 C ATOM 24 C ARG A 2 11.636 0.200 -2.084 1.00 0.00 C ATOM 25 O ARG A 2 11.661 -0.475 -1.064 1.00 0.00 O ATOM 26 CB ARG A 2 11.506 -1.464 -3.915 1.00 0.00 C ATOM 27 CG ARG A 2 13.001 -1.198 -4.224 1.00 0.00 C ATOM 28 CD ARG A 2 13.208 0.051 -5.069 1.00 0.00 C ATOM 29 NE ARG A 2 12.429 -0.016 -6.275 1.00 0.00 N ATOM 30 CZ ARG A 2 12.662 -0.930 -7.214 1.00 0.00 C ATOM 31 NH1 ARG A 2 13.682 -1.738 -7.103 1.00 0.00 N ATOM 32 NH2 ARG A 2 11.883 -1.008 -8.258 1.00 0.00 N ATOM 0 H ARG A 2 11.015 0.617 -5.175 1.00 0.00 H new ATOM 0 HA ARG A 2 9.819 -0.526 -2.916 1.00 0.00 H new ATOM 0 HB2 ARG A 2 11.423 -2.322 -3.248 1.00 0.00 H new ATOM 0 HB3 ARG A 2 10.989 -1.726 -4.838 1.00 0.00 H new ATOM 0 HG2 ARG A 2 13.549 -1.094 -3.288 1.00 0.00 H new ATOM 0 HG3 ARG A 2 13.420 -2.059 -4.745 1.00 0.00 H new ATOM 0 HD2 ARG A 2 12.925 0.934 -4.496 1.00 0.00 H new ATOM 0 HD3 ARG A 2 14.264 0.157 -5.318 1.00 0.00 H new ATOM 0 HE ARG A 2 11.675 0.657 -6.415 1.00 0.00 H new ATOM 0 HH11 ARG A 2 14.302 -1.669 -6.296 1.00 0.00 H new ATOM 0 HH12 ARG A 2 13.859 -2.438 -7.824 1.00 0.00 H new ATOM 0 HH21 ARG A 2 11.095 -0.368 -8.355 1.00 0.00 H new ATOM 0 HH22 ARG A 2 12.062 -1.709 -8.977 1.00 0.00 H new ATOM 46 N PHE A 3 12.314 1.317 -2.263 1.00 0.00 N ATOM 47 CA PHE A 3 13.211 1.916 -1.262 1.00 0.00 C ATOM 48 C PHE A 3 12.924 1.363 0.154 1.00 0.00 C ATOM 49 O PHE A 3 12.347 2.076 0.986 1.00 0.00 O ATOM 50 CB PHE A 3 12.940 3.417 -1.222 1.00 0.00 C ATOM 51 CG PHE A 3 13.986 4.147 -0.412 1.00 0.00 C ATOM 52 CD1 PHE A 3 15.300 4.214 -0.889 1.00 0.00 C ATOM 53 CD2 PHE A 3 13.653 4.761 0.794 1.00 0.00 C ATOM 54 CE1 PHE A 3 16.273 4.909 -0.164 1.00 0.00 C ATOM 55 CE2 PHE A 3 14.624 5.447 1.527 1.00 0.00 C ATOM 56 CZ PHE A 3 15.936 5.525 1.046 1.00 0.00 C ATOM 0 H PHE A 3 12.263 1.856 -3.127 1.00 0.00 H new ATOM 0 HA PHE A 3 14.240 1.684 -1.538 1.00 0.00 H new ATOM 0 HB2 PHE A 3 12.924 3.812 -2.238 1.00 0.00 H new ATOM 0 HB3 PHE A 3 11.954 3.599 -0.794 1.00 0.00 H new ATOM 0 HD1 PHE A 3 15.563 3.729 -1.817 1.00 0.00 H new ATOM 0 HD2 PHE A 3 12.640 4.706 1.163 1.00 0.00 H new ATOM 0 HE1 PHE A 3 17.284 4.970 -0.538 1.00 0.00 H new ATOM 0 HE2 PHE A 3 14.363 5.917 2.464 1.00 0.00 H new ATOM 0 HZ PHE A 3 16.687 6.060 1.608 1.00 0.00 H new ATOM 66 N TYR A 4 13.273 0.091 0.421 1.00 0.00 N ATOM 67 CA TYR A 4 12.968 -0.519 1.729 1.00 0.00 C ATOM 68 C TYR A 4 14.229 -0.779 2.541 1.00 0.00 C ATOM 69 O TYR A 4 15.313 -0.940 1.986 1.00 0.00 O ATOM 70 CB TYR A 4 12.180 -1.837 1.521 1.00 0.00 C ATOM 71 CG TYR A 4 13.004 -2.857 0.771 1.00 0.00 C ATOM 72 CD1 TYR A 4 14.129 -3.414 1.372 1.00 0.00 C ATOM 73 CD2 TYR A 4 12.675 -3.205 -0.540 1.00 0.00 C ATOM 74 CE1 TYR A 4 14.925 -4.318 0.683 1.00 0.00 C ATOM 75 CE2 TYR A 4 13.466 -4.121 -1.239 1.00 0.00 C ATOM 76 CZ TYR A 4 14.596 -4.680 -0.628 1.00 0.00 C ATOM 77 OH TYR A 4 15.384 -5.578 -1.318 1.00 0.00 O ATOM 0 H TYR A 4 13.756 -0.523 -0.235 1.00 0.00 H new ATOM 0 HA TYR A 4 12.358 0.185 2.294 1.00 0.00 H new ATOM 0 HB2 TYR A 4 11.886 -2.244 2.489 1.00 0.00 H new ATOM 0 HB3 TYR A 4 11.262 -1.631 0.970 1.00 0.00 H new ATOM 0 HD1 TYR A 4 14.385 -3.140 2.385 1.00 0.00 H new ATOM 0 HD2 TYR A 4 11.809 -2.767 -1.014 1.00 0.00 H new ATOM 0 HE1 TYR A 4 15.797 -4.742 1.158 1.00 0.00 H new ATOM 0 HE2 TYR A 4 13.206 -4.398 -2.250 1.00 0.00 H new ATOM 0 HH TYR A 4 15.012 -5.719 -2.214 1.00 0.00 H new ATOM 87 N GLU A 5 14.035 -0.815 3.863 1.00 0.00 N ATOM 88 CA GLU A 5 15.095 -1.049 4.863 1.00 0.00 C ATOM 89 C GLU A 5 16.451 -1.457 4.294 1.00 0.00 C ATOM 90 O GLU A 5 17.462 -0.924 4.712 1.00 0.00 O ATOM 91 CB GLU A 5 14.619 -2.081 5.895 1.00 0.00 C ATOM 92 CG GLU A 5 14.226 -3.388 5.203 1.00 0.00 C ATOM 93 CD GLU A 5 13.759 -4.406 6.239 1.00 0.00 C ATOM 94 OE1 GLU A 5 14.545 -4.738 7.110 1.00 0.00 O ATOM 95 OE2 GLU A 5 12.621 -4.839 6.145 1.00 0.00 O ATOM 0 H GLU A 5 13.116 -0.679 4.283 1.00 0.00 H new ATOM 0 HA GLU A 5 15.268 -0.080 5.332 1.00 0.00 H new ATOM 0 HB2 GLU A 5 15.410 -2.270 6.621 1.00 0.00 H new ATOM 0 HB3 GLU A 5 13.767 -1.685 6.448 1.00 0.00 H new ATOM 0 HG2 GLU A 5 13.432 -3.202 4.480 1.00 0.00 H new ATOM 0 HG3 GLU A 5 15.076 -3.785 4.648 1.00 0.00 H new ATOM 102 N LYS A 6 16.479 -2.388 3.367 1.00 0.00 N ATOM 103 CA LYS A 6 17.742 -2.843 2.757 1.00 0.00 C ATOM 104 C LYS A 6 17.663 -2.754 1.235 1.00 0.00 C ATOM 105 O LYS A 6 16.625 -2.408 0.678 1.00 0.00 O ATOM 106 CB LYS A 6 18.052 -4.282 3.189 1.00 0.00 C ATOM 107 CG LYS A 6 18.233 -4.344 4.708 1.00 0.00 C ATOM 108 CD LYS A 6 18.534 -5.785 5.128 1.00 0.00 C ATOM 109 CE LYS A 6 18.724 -5.848 6.644 1.00 0.00 C ATOM 110 NZ LYS A 6 17.474 -5.402 7.322 1.00 0.00 N ATOM 0 H LYS A 6 15.647 -2.856 3.007 1.00 0.00 H new ATOM 0 HA LYS A 6 18.546 -2.193 3.101 1.00 0.00 H new ATOM 0 HB2 LYS A 6 17.242 -4.945 2.883 1.00 0.00 H new ATOM 0 HB3 LYS A 6 18.956 -4.633 2.692 1.00 0.00 H new ATOM 0 HG2 LYS A 6 19.047 -3.687 5.015 1.00 0.00 H new ATOM 0 HG3 LYS A 6 17.331 -3.989 5.207 1.00 0.00 H new ATOM 0 HD2 LYS A 6 17.717 -6.441 4.826 1.00 0.00 H new ATOM 0 HD3 LYS A 6 19.432 -6.142 4.624 1.00 0.00 H new ATOM 0 HE2 LYS A 6 18.972 -6.865 6.948 1.00 0.00 H new ATOM 0 HE3 LYS A 6 19.558 -5.214 6.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 17.294 -6.005 8.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 17.579 -4.414 7.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 16.675 -5.476 6.661 1.00 0.00 H new HETATM 124 CAA 4G6 A 7 20.891 -4.124 -1.190 1.00 0.00 C HETATM 125 CAF 4G6 A 7 20.121 -2.838 -1.497 1.00 0.00 C HETATM 126 CAB 4G6 A 7 20.000 -2.703 -3.017 1.00 0.00 C HETATM 127 NAD 4G6 A 7 20.805 -1.657 -0.950 1.00 0.00 N HETATM 128 CAE 4G6 A 7 18.713 -2.958 -0.910 1.00 0.00 C HETATM 129 NAC 4G6 A 7 18.744 -3.038 0.558 1.00 0.00 N HETATM 140 N DPR A 8 21.434 0.276 1.762 1.00 0.00 N HETATM 141 CA DPR A 8 22.172 -0.382 0.641 1.00 0.00 C HETATM 142 CB DPR A 8 22.159 0.704 -0.435 1.00 0.00 C HETATM 143 CG DPR A 8 22.265 1.983 0.334 1.00 0.00 C HETATM 144 CD DPR A 8 21.522 1.748 1.662 1.00 0.00 C HETATM 145 C DPR A 8 21.501 -1.684 0.170 1.00 0.00 C HETATM 146 O DPR A 8 21.632 -2.709 0.840 1.00 0.00 O HETATM 0 HG3 DPR A 8 23.308 2.245 0.512 1.00 0.00 H new HETATM 0 HG2 DPR A 8 21.819 2.809 -0.221 1.00 0.00 H new HETATM 0 HD3 DPR A 8 20.534 2.208 1.654 1.00 0.00 H new HETATM 0 HD2 DPR A 8 22.065 2.174 2.505 1.00 0.00 H new HETATM 0 HB3 DPR A 8 22.991 0.587 -1.129 1.00 0.00 H new HETATM 0 HB2 DPR A 8 21.243 0.669 -1.025 1.00 0.00 H new HETATM 0 HA DPR A 8 23.175 -0.707 0.919 1.00 0.00 H new ATOM 154 N VAL A 9 18.683 0.583 3.372 1.00 0.00 N ATOM 155 CA VAL A 9 20.065 0.352 3.796 1.00 0.00 C ATOM 156 C VAL A 9 20.807 -0.408 2.694 1.00 0.00 C ATOM 157 O VAL A 9 20.794 -1.637 2.689 1.00 0.00 O ATOM 158 CB VAL A 9 20.107 -0.510 5.071 1.00 0.00 C ATOM 159 CG1 VAL A 9 21.561 -0.728 5.483 1.00 0.00 C ATOM 160 CG2 VAL A 9 19.325 0.162 6.220 1.00 0.00 C ATOM 0 HA VAL A 9 20.530 1.319 3.991 1.00 0.00 H new ATOM 0 HB VAL A 9 19.636 -1.470 4.862 1.00 0.00 H new ATOM 0 HG11 VAL A 9 21.596 -1.338 6.386 1.00 0.00 H new ATOM 0 HG12 VAL A 9 22.094 -1.237 4.680 1.00 0.00 H new ATOM 0 HG13 VAL A 9 22.032 0.235 5.678 1.00 0.00 H new ATOM 0 HG21 VAL A 9 19.371 -0.468 7.108 1.00 0.00 H new ATOM 0 HG22 VAL A 9 19.767 1.134 6.441 1.00 0.00 H new ATOM 0 HG23 VAL A 9 18.285 0.295 5.923 1.00 0.00 H new ATOM 170 N GLN A 10 15.782 2.698 3.794 1.00 0.00 N ATOM 171 CA GLN A 10 16.621 1.794 3.008 1.00 0.00 C ATOM 172 C GLN A 10 18.058 1.754 3.528 1.00 0.00 C ATOM 173 O GLN A 10 18.582 2.743 4.043 1.00 0.00 O ATOM 174 CB GLN A 10 16.633 2.225 1.543 1.00 0.00 C ATOM 175 CG GLN A 10 17.461 1.240 0.703 1.00 0.00 C ATOM 176 CD GLN A 10 17.461 1.671 -0.761 1.00 0.00 C ATOM 177 OE1 GLN A 10 17.905 2.771 -1.085 1.00 0.00 O ATOM 178 NE2 GLN A 10 16.991 0.863 -1.670 1.00 0.00 N ATOM 0 HA GLN A 10 16.194 0.796 3.101 1.00 0.00 H new ATOM 0 HB2 GLN A 10 15.613 2.270 1.162 1.00 0.00 H new ATOM 0 HB3 GLN A 10 17.050 3.228 1.456 1.00 0.00 H new ATOM 0 HG2 GLN A 10 18.484 1.200 1.078 1.00 0.00 H new ATOM 0 HG3 GLN A 10 17.048 0.235 0.795 1.00 0.00 H new ATOM 0 HE21 GLN A 10 16.623 -0.049 -1.400 1.00 0.00 H new ATOM 0 HE22 GLN A 10 16.991 1.143 -2.651 1.00 0.00 H new ATOM 187 N LYS A 11 12.524 4.203 3.918 1.00 0.00 N ATOM 188 CA LYS A 11 13.668 3.587 4.629 1.00 0.00 C ATOM 189 C LYS A 11 14.444 2.600 3.753 1.00 0.00 C ATOM 190 O LYS A 11 13.857 1.759 3.071 1.00 0.00 O ATOM 191 CB LYS A 11 13.188 2.859 5.899 1.00 0.00 C ATOM 192 CG LYS A 11 12.158 1.788 5.530 1.00 0.00 C ATOM 193 CD LYS A 11 11.670 1.086 6.799 1.00 0.00 C ATOM 194 CE LYS A 11 10.622 0.035 6.429 1.00 0.00 C ATOM 195 NZ LYS A 11 11.231 -0.974 5.519 1.00 0.00 N ATOM 0 HA LYS A 11 14.340 4.403 4.894 1.00 0.00 H new ATOM 0 HB2 LYS A 11 14.036 2.400 6.408 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.748 3.574 6.594 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.317 2.243 5.008 1.00 0.00 H new ATOM 0 HG3 LYS A 11 12.601 1.062 4.848 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.508 0.614 7.312 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.243 1.814 7.489 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.246 -0.451 7.329 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.770 0.511 5.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.864 -1.919 5.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.991 -0.743 4.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.265 -0.966 5.634 1.00 0.00 H new ATOM 209 N PHE A 12 10.647 5.569 2.303 1.00 0.00 N ATOM 210 CA PHE A 12 10.537 5.669 3.757 1.00 0.00 C ATOM 211 C PHE A 12 11.709 5.057 4.542 1.00 0.00 C ATOM 212 O PHE A 12 11.869 5.382 5.715 1.00 0.00 O ATOM 213 CB PHE A 12 9.196 5.079 4.246 1.00 0.00 C ATOM 214 CG PHE A 12 8.940 3.680 3.697 1.00 0.00 C ATOM 215 CD1 PHE A 12 9.837 3.029 2.820 1.00 0.00 C ATOM 216 CD2 PHE A 12 7.746 3.042 4.048 1.00 0.00 C ATOM 217 CE1 PHE A 12 9.533 1.774 2.317 1.00 0.00 C ATOM 218 CE2 PHE A 12 7.442 1.781 3.532 1.00 0.00 C ATOM 219 CZ PHE A 12 8.333 1.146 2.664 1.00 0.00 C ATOM 0 HA PHE A 12 10.576 6.738 3.968 1.00 0.00 H new ATOM 0 HB2 PHE A 12 9.193 5.045 5.335 1.00 0.00 H new ATOM 0 HB3 PHE A 12 8.382 5.738 3.946 1.00 0.00 H new ATOM 0 HD1 PHE A 12 10.762 3.511 2.541 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.056 3.527 4.722 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.226 1.279 1.654 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.516 1.296 3.804 1.00 0.00 H new ATOM 0 HZ PHE A 12 8.096 0.172 2.262 1.00 0.00 H new ATOM 229 N ILE A 13 9.021 4.797 -0.575 1.00 0.00 N ATOM 230 CA ILE A 13 9.931 5.832 -0.015 1.00 0.00 C ATOM 231 C ILE A 13 9.694 6.030 1.487 1.00 0.00 C ATOM 232 O ILE A 13 8.665 6.569 1.890 1.00 0.00 O ATOM 233 CB ILE A 13 9.710 7.152 -0.795 1.00 0.00 C ATOM 234 CG1 ILE A 13 10.722 8.263 -0.386 1.00 0.00 C ATOM 235 CG2 ILE A 13 8.270 7.658 -0.579 1.00 0.00 C ATOM 236 CD1 ILE A 13 10.625 8.675 1.092 1.00 0.00 C ATOM 0 HA ILE A 13 10.965 5.507 -0.128 1.00 0.00 H new ATOM 0 HB ILE A 13 9.875 6.932 -1.850 1.00 0.00 H new ATOM 0 HG12 ILE A 13 11.734 7.913 -0.591 1.00 0.00 H new ATOM 0 HG13 ILE A 13 10.556 9.141 -1.010 1.00 0.00 H new ATOM 0 HG21 ILE A 13 8.124 8.586 -1.131 1.00 0.00 H new ATOM 0 HG22 ILE A 13 7.564 6.909 -0.936 1.00 0.00 H new ATOM 0 HG23 ILE A 13 8.103 7.837 0.483 1.00 0.00 H new ATOM 0 HD11 ILE A 13 11.360 9.452 1.302 1.00 0.00 H new ATOM 0 HD12 ILE A 13 9.625 9.056 1.299 1.00 0.00 H new ATOM 0 HD13 ILE A 13 10.821 7.809 1.725 1.00 0.00 H new ATOM 248 N ARG A 14 7.613 1.854 -0.411 1.00 0.00 N ATOM 249 CA ARG A 14 7.186 3.226 -0.677 1.00 0.00 C ATOM 250 C ARG A 14 8.012 4.240 0.105 1.00 0.00 C ATOM 251 O ARG A 14 7.718 4.516 1.266 1.00 0.00 O ATOM 252 CB ARG A 14 5.710 3.366 -0.300 1.00 0.00 C ATOM 253 CG ARG A 14 5.203 4.821 -0.427 1.00 0.00 C ATOM 254 CD ARG A 14 5.308 5.371 -1.859 1.00 0.00 C ATOM 255 NE ARG A 14 6.695 5.488 -2.295 1.00 0.00 N ATOM 256 CZ ARG A 14 6.996 5.962 -3.500 1.00 0.00 C ATOM 257 NH1 ARG A 14 6.044 6.344 -4.307 1.00 0.00 N ATOM 258 NH2 ARG A 14 8.243 6.054 -3.875 1.00 0.00 N ATOM 0 HA ARG A 14 7.333 3.431 -1.737 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.111 2.719 -0.941 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.566 3.022 0.724 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.164 4.868 -0.101 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.777 5.460 0.245 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.767 4.715 -2.541 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.828 6.348 -1.909 1.00 0.00 H new ATOM 0 HE ARG A 14 7.445 5.202 -1.666 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.069 6.279 -4.013 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.275 6.708 -5.232 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.988 5.762 -3.243 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.472 6.418 -4.800 1.00 0.00 H new HETATM 272 C ACE A 15 7.661 0.943 -1.380 1.00 0.00 C HETATM 273 O ACE A 15 7.358 1.195 -2.552 1.00 0.00 O HETATM 274 CH3 ACE A 15 8.108 -0.453 -0.963 1.00 0.00 C HETATM 0 H1 ACE A 15 9.116 -0.404 -0.551 1.00 0.00 H new HETATM 0 H2 ACE A 15 7.425 -0.843 -0.208 1.00 0.00 H new HETATM 0 H3 ACE A 15 8.103 -1.111 -1.832 1.00 0.00 H new TER 278 ACE A 15