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+ -128:sc= -8.44! (180deg=-9.46!) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -158:sc= 1.17 (180deg=1.03) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 6.160 0.599 -5.189 1.00 0.00 C HETATM 2 O ACE A 0 6.333 -0.500 -5.719 1.00 0.00 O HETATM 3 CH3 ACE A 0 4.794 1.273 -5.229 1.00 0.00 C HETATM 0 H1 ACE A 0 4.436 1.429 -4.212 1.00 0.00 H new HETATM 0 H2 ACE A 0 4.877 2.234 -5.736 1.00 0.00 H new HETATM 0 H3 ACE A 0 4.091 0.638 -5.768 1.00 0.00 H new ATOM 7 N GLU A 1 7.134 1.260 -4.558 1.00 0.00 N ATOM 8 CA GLU A 1 8.493 0.706 -4.456 1.00 0.00 C ATOM 9 C GLU A 1 8.994 0.731 -3.016 1.00 0.00 C ATOM 10 O GLU A 1 8.743 1.677 -2.266 1.00 0.00 O ATOM 11 CB GLU A 1 9.462 1.502 -5.331 1.00 0.00 C ATOM 12 CG GLU A 1 9.010 1.443 -6.789 1.00 0.00 C ATOM 13 CD GLU A 1 9.982 2.227 -7.663 1.00 0.00 C ATOM 14 OE1 GLU A 1 11.150 1.872 -7.680 1.00 0.00 O ATOM 15 OE2 GLU A 1 9.546 3.170 -8.301 1.00 0.00 O ATOM 0 H GLU A 1 7.013 2.170 -4.113 1.00 0.00 H new ATOM 0 HA GLU A 1 8.449 -0.328 -4.799 1.00 0.00 H new ATOM 0 HB2 GLU A 1 9.503 2.538 -4.995 1.00 0.00 H new ATOM 0 HB3 GLU A 1 10.469 1.096 -5.236 1.00 0.00 H new ATOM 0 HG2 GLU A 1 8.962 0.406 -7.123 1.00 0.00 H new ATOM 0 HG3 GLU A 1 8.006 1.856 -6.885 1.00 0.00 H new ATOM 22 N ARG A 2 9.712 -0.322 -2.645 1.00 0.00 N ATOM 23 CA ARG A 2 10.270 -0.436 -1.304 1.00 0.00 C ATOM 24 C ARG A 2 11.388 0.568 -1.121 1.00 0.00 C ATOM 25 O ARG A 2 11.578 1.147 -0.051 1.00 0.00 O ATOM 26 CB ARG A 2 10.880 -1.826 -1.131 1.00 0.00 C ATOM 27 CG ARG A 2 9.820 -2.902 -1.331 1.00 0.00 C ATOM 28 CD ARG A 2 10.502 -4.263 -1.256 1.00 0.00 C ATOM 29 NE ARG A 2 11.519 -4.353 -2.301 1.00 0.00 N ATOM 30 CZ ARG A 2 12.254 -5.449 -2.450 1.00 0.00 C ATOM 31 NH1 ARG A 2 12.038 -6.486 -1.688 1.00 0.00 N ATOM 32 NH2 ARG A 2 13.186 -5.492 -3.363 1.00 0.00 N ATOM 0 H ARG A 2 9.922 -1.111 -3.256 1.00 0.00 H new ATOM 0 HA ARG A 2 9.474 -0.259 -0.581 1.00 0.00 H new ATOM 0 HB2 ARG A 2 11.689 -1.966 -1.848 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.316 -1.917 -0.136 1.00 0.00 H new ATOM 0 HG2 ARG A 2 9.048 -2.821 -0.566 1.00 0.00 H new ATOM 0 HG3 ARG A 2 9.328 -2.776 -2.295 1.00 0.00 H new ATOM 0 HD2 ARG A 2 10.959 -4.400 -0.276 1.00 0.00 H new ATOM 0 HD3 ARG A 2 9.767 -5.058 -1.379 1.00 0.00 H new ATOM 0 HE ARG A 2 11.667 -3.561 -2.926 1.00 0.00 H new ATOM 0 HH11 ARG A 2 11.305 -6.454 -0.979 1.00 0.00 H new ATOM 0 HH12 ARG A 2 12.602 -7.328 -1.801 1.00 0.00 H new ATOM 0 HH21 ARG A 2 13.350 -4.683 -3.963 1.00 0.00 H new ATOM 0 HH22 ARG A 2 13.750 -6.334 -3.477 1.00 0.00 H new ATOM 46 N PHE A 3 12.154 0.696 -2.188 1.00 0.00 N ATOM 47 CA PHE A 3 13.337 1.552 -2.229 1.00 0.00 C ATOM 48 C PHE A 3 14.017 1.602 -0.860 1.00 0.00 C ATOM 49 O PHE A 3 14.081 2.669 -0.250 1.00 0.00 O ATOM 50 CB PHE A 3 13.036 3.008 -2.641 1.00 0.00 C ATOM 51 CG PHE A 3 14.361 3.738 -2.693 1.00 0.00 C ATOM 52 CD1 PHE A 3 15.310 3.400 -3.666 1.00 0.00 C ATOM 53 CD2 PHE A 3 14.669 4.698 -1.727 1.00 0.00 C ATOM 54 CE1 PHE A 3 16.557 4.034 -3.678 1.00 0.00 C ATOM 55 CE2 PHE A 3 15.916 5.337 -1.739 1.00 0.00 C ATOM 56 CZ PHE A 3 16.860 5.006 -2.717 1.00 0.00 C ATOM 0 H PHE A 3 11.975 0.205 -3.064 1.00 0.00 H new ATOM 0 HA PHE A 3 13.982 1.103 -2.984 1.00 0.00 H new ATOM 0 HB2 PHE A 3 12.541 3.039 -3.611 1.00 0.00 H new ATOM 0 HB3 PHE A 3 12.364 3.480 -1.924 1.00 0.00 H new ATOM 0 HD1 PHE A 3 15.079 2.649 -4.407 1.00 0.00 H new ATOM 0 HD2 PHE A 3 13.943 4.949 -0.968 1.00 0.00 H new ATOM 0 HE1 PHE A 3 17.287 3.773 -4.430 1.00 0.00 H new ATOM 0 HE2 PHE A 3 16.148 6.084 -0.994 1.00 0.00 H new ATOM 0 HZ PHE A 3 17.821 5.499 -2.731 1.00 0.00 H new ATOM 66 N TYR A 4 14.533 0.471 -0.373 1.00 0.00 N ATOM 67 CA TYR A 4 15.217 0.472 0.930 1.00 0.00 C ATOM 68 C TYR A 4 16.723 0.281 0.741 1.00 0.00 C ATOM 69 O TYR A 4 17.218 -0.837 0.818 1.00 0.00 O ATOM 70 CB TYR A 4 14.683 -0.630 1.867 1.00 0.00 C ATOM 71 CG TYR A 4 14.889 -2.050 1.354 1.00 0.00 C ATOM 72 CD1 TYR A 4 15.415 -2.350 0.080 1.00 0.00 C ATOM 73 CD2 TYR A 4 14.549 -3.093 2.215 1.00 0.00 C ATOM 74 CE1 TYR A 4 15.603 -3.680 -0.297 1.00 0.00 C ATOM 75 CE2 TYR A 4 14.742 -4.417 1.832 1.00 0.00 C ATOM 76 CZ TYR A 4 15.274 -4.715 0.578 1.00 0.00 C ATOM 77 OH TYR A 4 15.461 -6.030 0.203 1.00 0.00 O ATOM 0 H TYR A 4 14.495 -0.434 -0.842 1.00 0.00 H new ATOM 0 HA TYR A 4 15.018 1.439 1.392 1.00 0.00 H new ATOM 0 HB2 TYR A 4 15.171 -0.533 2.837 1.00 0.00 H new ATOM 0 HB3 TYR A 4 13.618 -0.467 2.029 1.00 0.00 H new ATOM 0 HD1 TYR A 4 15.671 -1.552 -0.602 1.00 0.00 H new ATOM 0 HD2 TYR A 4 14.133 -2.872 3.187 1.00 0.00 H new ATOM 0 HE1 TYR A 4 16.006 -3.910 -1.272 1.00 0.00 H new ATOM 0 HE2 TYR A 4 14.479 -5.217 2.509 1.00 0.00 H new ATOM 0 HH TYR A 4 15.181 -6.621 0.933 1.00 0.00 H new ATOM 87 N GLU A 5 17.455 1.386 0.518 1.00 0.00 N ATOM 88 CA GLU A 5 18.920 1.329 0.308 1.00 0.00 C ATOM 89 C GLU A 5 19.474 0.048 0.961 1.00 0.00 C ATOM 90 O GLU A 5 19.143 -0.255 2.108 1.00 0.00 O ATOM 91 CB GLU A 5 19.537 2.624 0.876 1.00 0.00 C ATOM 92 CG GLU A 5 21.041 2.707 0.601 1.00 0.00 C ATOM 93 CD GLU A 5 21.775 1.600 1.320 1.00 0.00 C ATOM 94 OE1 GLU A 5 21.669 1.553 2.534 1.00 0.00 O ATOM 95 OE2 GLU A 5 22.423 0.816 0.649 1.00 0.00 O ATOM 0 H GLU A 5 17.063 2.327 0.478 1.00 0.00 H new ATOM 0 HA GLU A 5 19.180 1.276 -0.749 1.00 0.00 H new ATOM 0 HB2 GLU A 5 19.039 3.487 0.435 1.00 0.00 H new ATOM 0 HB3 GLU A 5 19.361 2.669 1.951 1.00 0.00 H new ATOM 0 HG2 GLU A 5 21.225 2.636 -0.471 1.00 0.00 H new ATOM 0 HG3 GLU A 5 21.423 3.675 0.926 1.00 0.00 H new ATOM 102 N LYS A 6 20.222 -0.763 0.188 1.00 0.00 N ATOM 103 CA LYS A 6 20.680 -2.069 0.688 1.00 0.00 C ATOM 104 C LYS A 6 22.148 -2.046 1.060 1.00 0.00 C ATOM 105 O LYS A 6 22.980 -1.459 0.368 1.00 0.00 O ATOM 106 CB LYS A 6 20.506 -3.184 -0.364 1.00 0.00 C ATOM 107 CG LYS A 6 19.053 -3.324 -0.883 1.00 0.00 C ATOM 108 CD LYS A 6 18.509 -2.100 -1.683 1.00 0.00 C ATOM 109 CE LYS A 6 19.336 -1.784 -2.947 1.00 0.00 C ATOM 110 NZ LYS A 6 20.716 -1.340 -2.604 1.00 0.00 N ATOM 0 H LYS A 6 20.515 -0.542 -0.764 1.00 0.00 H new ATOM 0 HA LYS A 6 20.064 -2.272 1.564 1.00 0.00 H new ATOM 0 HB2 LYS A 6 21.167 -2.983 -1.207 1.00 0.00 H new ATOM 0 HB3 LYS A 6 20.822 -4.133 0.069 1.00 0.00 H new ATOM 0 HG2 LYS A 6 18.996 -4.207 -1.519 1.00 0.00 H new ATOM 0 HG3 LYS A 6 18.396 -3.501 -0.031 1.00 0.00 H new ATOM 0 HD2 LYS A 6 17.476 -2.293 -1.971 1.00 0.00 H new ATOM 0 HD3 LYS A 6 18.501 -1.224 -1.034 1.00 0.00 H new ATOM 0 HE2 LYS A 6 19.385 -2.669 -3.581 1.00 0.00 H new ATOM 0 HE3 LYS A 6 18.836 -1.006 -3.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 20.922 -0.442 -3.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 20.792 -1.206 -1.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 21.399 -2.062 -2.911 1.00 0.00 H new HETATM 124 CAA 4G6 A 7 25.654 -1.284 3.626 1.00 0.00 C HETATM 125 CAF 4G6 A 7 24.139 -1.449 3.487 1.00 0.00 C HETATM 126 CAB 4G6 A 7 23.577 -0.237 2.742 1.00 0.00 C HETATM 127 NAD 4G6 A 7 23.512 -1.527 4.814 1.00 0.00 N HETATM 128 CAE 4G6 A 7 23.861 -2.688 2.634 1.00 0.00 C HETATM 129 NAC 4G6 A 7 22.468 -2.668 2.166 1.00 0.00 N HETATM 140 N DPR A 8 20.667 -1.862 6.638 1.00 0.00 N HETATM 141 CA DPR A 8 22.079 -2.353 6.592 1.00 0.00 C HETATM 142 CB DPR A 8 22.797 -1.300 7.435 1.00 0.00 C HETATM 143 CG DPR A 8 21.819 -0.982 8.522 1.00 0.00 C HETATM 144 CD DPR A 8 20.418 -1.136 7.900 1.00 0.00 C HETATM 145 C DPR A 8 22.636 -2.452 5.168 1.00 0.00 C HETATM 146 O DPR A 8 22.257 -3.357 4.426 1.00 0.00 O HETATM 0 HG3 DPR A 8 21.945 -1.657 9.369 1.00 0.00 H new HETATM 0 HG2 DPR A 8 21.969 0.031 8.897 1.00 0.00 H new HETATM 0 HD3 DPR A 8 19.953 -0.167 7.718 1.00 0.00 H new HETATM 0 HD2 DPR A 8 19.749 -1.693 8.556 1.00 0.00 H new HETATM 0 HB3 DPR A 8 23.734 -1.683 7.840 1.00 0.00 H new HETATM 0 HB2 DPR A 8 23.042 -0.416 6.846 1.00 0.00 H new HETATM 0 HA DPR A 8 22.197 -3.371 6.963 1.00 0.00 H new ATOM 154 N VAL A 9 18.165 -0.241 5.160 1.00 0.00 N ATOM 155 CA VAL A 9 18.364 -1.529 5.839 1.00 0.00 C ATOM 156 C VAL A 9 19.793 -2.062 5.663 1.00 0.00 C ATOM 157 O VAL A 9 20.091 -2.676 4.639 1.00 0.00 O ATOM 158 CB VAL A 9 17.380 -2.549 5.262 1.00 0.00 C ATOM 159 CG1 VAL A 9 17.600 -3.909 5.926 1.00 0.00 C ATOM 160 CG2 VAL A 9 15.955 -2.079 5.551 1.00 0.00 C ATOM 0 HA VAL A 9 18.194 -1.376 6.905 1.00 0.00 H new ATOM 0 HB VAL A 9 17.536 -2.640 4.187 1.00 0.00 H new ATOM 0 HG11 VAL A 9 16.898 -4.633 5.513 1.00 0.00 H new ATOM 0 HG12 VAL A 9 18.620 -4.245 5.738 1.00 0.00 H new ATOM 0 HG13 VAL A 9 17.439 -3.820 7.000 1.00 0.00 H new ATOM 0 HG21 VAL A 9 15.245 -2.799 5.144 1.00 0.00 H new ATOM 0 HG22 VAL A 9 15.811 -1.996 6.628 1.00 0.00 H new ATOM 0 HG23 VAL A 9 15.792 -1.106 5.087 1.00 0.00 H new ATOM 170 N GLN A 10 16.295 2.530 5.067 1.00 0.00 N ATOM 171 CA GLN A 10 17.708 2.148 5.004 1.00 0.00 C ATOM 172 C GLN A 10 17.926 0.885 5.837 1.00 0.00 C ATOM 173 O GLN A 10 17.852 0.922 7.065 1.00 0.00 O ATOM 174 CB GLN A 10 18.578 3.278 5.556 1.00 0.00 C ATOM 175 CG GLN A 10 18.359 4.549 4.731 1.00 0.00 C ATOM 176 CD GLN A 10 19.223 5.676 5.284 1.00 0.00 C ATOM 177 OE1 GLN A 10 20.448 5.562 5.317 1.00 0.00 O ATOM 178 NE2 GLN A 10 18.654 6.761 5.734 1.00 0.00 N ATOM 0 HA GLN A 10 17.984 1.958 3.967 1.00 0.00 H new ATOM 0 HB2 GLN A 10 18.329 3.464 6.601 1.00 0.00 H new ATOM 0 HB3 GLN A 10 19.629 2.989 5.525 1.00 0.00 H new ATOM 0 HG2 GLN A 10 18.611 4.364 3.687 1.00 0.00 H new ATOM 0 HG3 GLN A 10 17.308 4.836 4.760 1.00 0.00 H new ATOM 0 HE21 GLN A 10 17.639 6.854 5.706 1.00 0.00 H new ATOM 0 HE22 GLN A 10 19.225 7.516 6.114 1.00 0.00 H new ATOM 187 N LYS A 11 13.577 3.847 3.010 1.00 0.00 N ATOM 188 CA LYS A 11 14.120 3.240 4.218 1.00 0.00 C ATOM 189 C LYS A 11 15.598 2.879 3.988 1.00 0.00 C ATOM 190 O LYS A 11 16.089 2.913 2.857 1.00 0.00 O ATOM 191 CB LYS A 11 13.293 1.968 4.491 1.00 0.00 C ATOM 192 CG LYS A 11 13.655 1.193 5.785 1.00 0.00 C ATOM 193 CD LYS A 11 13.168 1.826 7.128 1.00 0.00 C ATOM 194 CE LYS A 11 13.724 3.217 7.469 1.00 0.00 C ATOM 195 NZ LYS A 11 15.214 3.200 7.471 1.00 0.00 N ATOM 0 HA LYS A 11 14.066 3.921 5.067 1.00 0.00 H new ATOM 0 HB2 LYS A 11 12.240 2.245 4.538 1.00 0.00 H new ATOM 0 HB3 LYS A 11 13.407 1.294 3.642 1.00 0.00 H new ATOM 0 HG2 LYS A 11 13.240 0.188 5.710 1.00 0.00 H new ATOM 0 HG3 LYS A 11 14.739 1.088 5.829 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.080 1.890 7.101 1.00 0.00 H new ATOM 0 HD3 LYS A 11 13.427 1.146 7.940 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.364 3.946 6.743 1.00 0.00 H new ATOM 0 HE3 LYS A 11 13.357 3.532 8.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 15.569 3.992 8.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 15.550 2.303 7.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 15.564 3.293 6.496 1.00 0.00 H new ATOM 209 N PHE A 12 10.719 5.343 1.668 1.00 0.00 N ATOM 210 CA PHE A 12 12.185 5.368 1.716 1.00 0.00 C ATOM 211 C PHE A 12 12.694 4.851 3.060 1.00 0.00 C ATOM 212 O PHE A 12 12.282 5.329 4.116 1.00 0.00 O ATOM 213 CB PHE A 12 12.703 6.798 1.480 1.00 0.00 C ATOM 214 CG PHE A 12 12.185 7.279 0.145 1.00 0.00 C ATOM 215 CD1 PHE A 12 10.824 7.564 -0.016 1.00 0.00 C ATOM 216 CD2 PHE A 12 13.046 7.357 -0.952 1.00 0.00 C ATOM 217 CE1 PHE A 12 10.332 7.935 -1.270 1.00 0.00 C ATOM 218 CE2 PHE A 12 12.552 7.726 -2.205 1.00 0.00 C ATOM 219 CZ PHE A 12 11.192 8.010 -2.365 1.00 0.00 C ATOM 0 HA PHE A 12 12.560 4.716 0.927 1.00 0.00 H new ATOM 0 HB2 PHE A 12 12.366 7.460 2.278 1.00 0.00 H new ATOM 0 HB3 PHE A 12 13.793 6.813 1.492 1.00 0.00 H new ATOM 0 HD1 PHE A 12 10.154 7.497 0.829 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.095 7.132 -0.831 1.00 0.00 H new ATOM 0 HE1 PHE A 12 9.284 8.164 -1.391 1.00 0.00 H new ATOM 0 HE2 PHE A 12 13.220 7.792 -3.051 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.808 8.287 -3.336 1.00 0.00 H new ATOM 229 N ILE A 13 8.041 4.395 -0.301 1.00 0.00 N ATOM 230 CA ILE A 13 8.529 4.441 1.081 1.00 0.00 C ATOM 231 C ILE A 13 10.054 4.337 1.081 1.00 0.00 C ATOM 232 O ILE A 13 10.620 3.383 0.549 1.00 0.00 O ATOM 233 CB ILE A 13 7.866 3.294 1.877 1.00 0.00 C ATOM 234 CG1 ILE A 13 8.273 3.291 3.375 1.00 0.00 C ATOM 235 CG2 ILE A 13 8.226 1.949 1.238 1.00 0.00 C ATOM 236 CD1 ILE A 13 9.779 3.071 3.596 1.00 0.00 C ATOM 0 HA ILE A 13 8.265 5.384 1.560 1.00 0.00 H new ATOM 0 HB ILE A 13 6.789 3.454 1.839 1.00 0.00 H new ATOM 0 HG12 ILE A 13 7.982 4.240 3.825 1.00 0.00 H new ATOM 0 HG13 ILE A 13 7.719 2.509 3.893 1.00 0.00 H new ATOM 0 HG21 ILE A 13 7.757 1.142 1.801 1.00 0.00 H new ATOM 0 HG22 ILE A 13 7.869 1.928 0.208 1.00 0.00 H new ATOM 0 HG23 ILE A 13 9.308 1.819 1.249 1.00 0.00 H new ATOM 0 HD11 ILE A 13 9.995 3.080 4.664 1.00 0.00 H new ATOM 0 HD12 ILE A 13 10.072 2.109 3.175 1.00 0.00 H new ATOM 0 HD13 ILE A 13 10.339 3.867 3.106 1.00 0.00 H new ATOM 248 N ARG A 14 5.000 4.937 -2.196 1.00 0.00 N ATOM 249 CA ARG A 14 6.454 4.848 -2.106 1.00 0.00 C ATOM 250 C ARG A 14 6.879 4.954 -0.638 1.00 0.00 C ATOM 251 O ARG A 14 6.159 5.531 0.177 1.00 0.00 O ATOM 252 CB ARG A 14 7.084 5.997 -2.918 1.00 0.00 C ATOM 253 CG ARG A 14 8.622 5.955 -2.905 1.00 0.00 C ATOM 254 CD ARG A 14 9.170 4.718 -3.636 1.00 0.00 C ATOM 255 NE ARG A 14 10.630 4.739 -3.661 1.00 0.00 N ATOM 256 CZ ARG A 14 11.303 5.686 -4.313 1.00 0.00 C ATOM 257 NH1 ARG A 14 10.663 6.575 -5.022 1.00 0.00 N ATOM 258 NH2 ARG A 14 12.607 5.708 -4.265 1.00 0.00 N ATOM 0 HA ARG A 14 6.792 3.893 -2.509 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.731 5.945 -3.948 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.747 6.951 -2.513 1.00 0.00 H new ATOM 0 HG2 ARG A 14 9.013 6.857 -3.375 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.976 5.954 -1.874 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.823 3.812 -3.139 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.784 4.691 -4.655 1.00 0.00 H new ATOM 0 HE ARG A 14 11.147 4.011 -3.167 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.645 6.546 -5.078 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.181 7.299 -5.520 1.00 0.00 H new ATOM 0 HH21 ARG A 14 13.110 5.001 -3.729 1.00 0.00 H new ATOM 0 HH22 ARG A 14 13.124 6.432 -4.764 1.00 0.00 H new HETATM 272 C ACE A 15 4.345 4.406 -3.223 1.00 0.00 C HETATM 273 O ACE A 15 4.914 3.817 -4.142 1.00 0.00 O HETATM 274 CH3 ACE A 15 2.827 4.562 -3.213 1.00 0.00 C HETATM 0 H1 ACE A 15 2.418 4.087 -2.321 1.00 0.00 H new HETATM 0 H2 ACE A 15 2.570 5.621 -3.210 1.00 0.00 H new HETATM 0 H3 ACE A 15 2.407 4.089 -4.101 1.00 0.00 H new TER 278 ACE A 15