USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 127 hydrogens (89 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 5 DIV H2 : A 5 DIV N : A 4 AIB C :(H bumps) USER MOD NoAdj-H: A 10 HYP H : A 10 HYP N : A 9 AIB C :(H bumps) USER MOD NoAdj-H: A 12 DIV H2 : A 12 DIV N : A 11 GLN C :(H bumps) USER MOD NoAdj-H: A 12 DIV H : A 12 DIV N : A 11 GLN C :(H bumps) USER MOD NoAdj-H: A 13 HYP H : A 13 HYP N : A 12 DIV C :(H bumps) USER MOD NoAdj-H: A 16 PHL HA : A 16 PHL CA : A 16 PHL CB :(H bumps) USER MOD NoAdj-H: A 16 PHL H2 : A 16 PHL N : A 15 PRO C :(H bumps) USER MOD NoAdj-H: A 16 PHL H : A 16 PHL N : A 15 PRO C :(H bumps) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.543 K(o=-0.54,f=-1.1) USER MOD Single : A 13 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 16 PHL O : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 2.010 4.939 1.586 1.00 20.00 C HETATM 2 O ACE A 0 1.903 5.222 2.779 1.00 20.00 O HETATM 3 CH3 ACE A 0 3.487 4.633 1.922 1.00 20.00 C HETATM 0 H1 ACE A 0 3.704 3.590 1.692 1.00 20.00 H new HETATM 0 H2 ACE A 0 4.136 5.278 1.330 1.00 20.00 H new HETATM 0 H3 ACE A 0 3.664 4.815 2.982 1.00 20.00 H new ATOM 7 N PHE A 1 1.491 3.801 1.084 1.00 20.00 N ATOM 8 CA PHE A 1 0.924 2.944 2.130 1.00 20.00 C ATOM 9 C PHE A 1 1.994 2.040 2.738 1.00 20.00 C ATOM 10 O PHE A 1 2.906 1.598 2.019 1.00 20.00 O ATOM 11 CB PHE A 1 -0.218 2.092 1.560 1.00 20.00 C ATOM 12 CG PHE A 1 -1.482 2.107 2.381 1.00 20.00 C ATOM 13 CD1 PHE A 1 -1.477 2.528 3.703 1.00 20.00 C ATOM 14 CD2 PHE A 1 -2.681 1.694 1.820 1.00 20.00 C ATOM 15 CE1 PHE A 1 -2.643 2.536 4.446 1.00 20.00 C ATOM 16 CE2 PHE A 1 -3.849 1.701 2.559 1.00 20.00 C ATOM 17 CZ PHE A 1 -3.829 2.122 3.873 1.00 20.00 C ATOM 0 H PHE A 1 1.451 3.489 0.114 1.00 20.00 H new ATOM 0 HA PHE A 1 0.531 3.588 2.916 1.00 20.00 H new ATOM 0 HB2 PHE A 1 -0.449 2.444 0.555 1.00 20.00 H new ATOM 0 HB3 PHE A 1 0.126 1.062 1.466 1.00 20.00 H new ATOM 0 HD1 PHE A 1 -0.552 2.853 4.157 1.00 20.00 H new ATOM 0 HD2 PHE A 1 -2.702 1.363 0.792 1.00 20.00 H new ATOM 0 HE1 PHE A 1 -2.626 2.866 5.474 1.00 20.00 H new ATOM 0 HE2 PHE A 1 -4.776 1.377 2.109 1.00 20.00 H new ATOM 0 HZ PHE A 1 -4.740 2.128 4.453 1.00 20.00 H new HETATM 27 N AIB A 2 1.854 1.784 4.060 1.00 20.00 N HETATM 28 CA AIB A 2 2.795 0.930 4.796 1.00 20.00 C HETATM 29 C AIB A 2 2.804 -0.503 4.228 1.00 20.00 C HETATM 30 O AIB A 2 2.333 -1.419 4.921 1.00 20.00 O HETATM 31 CB1 AIB A 2 2.392 0.828 6.265 1.00 20.00 C HETATM 32 CB2 AIB A 2 4.215 1.481 4.659 1.00 20.00 C HETATM 0 H AIB A 2 1.097 2.160 4.631 1.00 20.00 H new HETATM 0 HB11 AIB A 2 3.101 0.191 6.794 1.00 20.00 H new HETATM 0 HB12 AIB A 2 2.393 1.822 6.713 1.00 20.00 H new HETATM 0 HB13 AIB A 2 1.393 0.398 6.339 1.00 20.00 H new HETATM 0 HB21 AIB A 2 4.908 0.842 5.207 1.00 20.00 H new HETATM 0 HB22 AIB A 2 4.497 1.502 3.606 1.00 20.00 H new HETATM 0 HB23 AIB A 2 4.254 2.492 5.065 1.00 20.00 H new HETATM 40 N AIB A 3 3.334 -0.660 2.976 1.00 20.00 N HETATM 41 CA AIB A 3 3.398 -1.969 2.311 1.00 20.00 C HETATM 42 C AIB A 3 3.868 -1.834 0.850 1.00 20.00 C HETATM 43 O AIB A 3 4.437 -2.802 0.321 1.00 20.00 O HETATM 44 CB1 AIB A 3 4.394 -2.883 3.026 1.00 20.00 C HETATM 45 CB2 AIB A 3 2.009 -2.605 2.275 1.00 20.00 C HETATM 0 H AIB A 3 3.716 0.108 2.424 1.00 20.00 H new HETATM 0 HB11 AIB A 3 4.429 -3.848 2.521 1.00 20.00 H new HETATM 0 HB12 AIB A 3 5.384 -2.427 3.008 1.00 20.00 H new HETATM 0 HB13 AIB A 3 4.079 -3.026 4.060 1.00 20.00 H new HETATM 0 HB21 AIB A 3 2.066 -3.575 1.780 1.00 20.00 H new HETATM 0 HB22 AIB A 3 1.643 -2.738 3.293 1.00 20.00 H new HETATM 0 HB23 AIB A 3 1.326 -1.957 1.726 1.00 20.00 H new HETATM 53 N AIB A 4 3.615 -0.634 0.231 1.00 20.00 N HETATM 54 CA AIB A 4 4.003 -0.371 -1.163 1.00 20.00 C HETATM 55 C AIB A 4 5.138 -1.310 -1.616 1.00 20.00 C HETATM 56 O AIB A 4 6.308 -0.898 -1.561 1.00 20.00 O HETATM 57 CB1 AIB A 4 2.819 -0.615 -2.099 1.00 20.00 C HETATM 58 CB2 AIB A 4 4.515 1.064 -1.299 1.00 20.00 C HETATM 0 H AIB A 4 3.147 0.149 0.687 1.00 20.00 H new HETATM 0 HB11 AIB A 4 3.121 -0.416 -3.127 1.00 20.00 H new HETATM 0 HB12 AIB A 4 2.493 -1.651 -2.010 1.00 20.00 H new HETATM 0 HB13 AIB A 4 1.998 0.048 -1.828 1.00 20.00 H new HETATM 0 HB21 AIB A 4 4.801 1.252 -2.334 1.00 20.00 H new HETATM 0 HB22 AIB A 4 3.728 1.760 -1.008 1.00 20.00 H new HETATM 0 HB23 AIB A 4 5.381 1.204 -0.652 1.00 20.00 H new HETATM 66 N DIV A 5 4.765 -2.552 -2.059 1.00 20.00 N HETATM 67 CA DIV A 5 5.748 -3.550 -2.529 1.00 20.00 C HETATM 68 CB1 DIV A 5 5.219 -4.957 -2.565 1.00 20.00 C HETATM 69 CG1 DIV A 5 5.014 -5.545 -1.177 1.00 20.00 C HETATM 70 CB2 DIV A 5 5.965 -3.523 -4.035 1.00 20.00 C HETATM 71 C DIV A 5 7.089 -3.392 -1.769 1.00 20.00 C HETATM 72 O DIV A 5 8.114 -3.081 -2.373 1.00 20.00 O HETATM 0 HG13 DIV A 5 5.965 -5.560 -0.644 1.00 20.00 H new HETATM 0 HG12 DIV A 5 4.299 -4.935 -0.625 1.00 20.00 H new HETATM 0 HG11 DIV A 5 4.631 -6.562 -1.265 1.00 20.00 H new HETATM 0 HB23 DIV A 5 5.022 -3.729 -4.542 1.00 20.00 H new HETATM 0 HB22 DIV A 5 6.330 -2.540 -4.332 1.00 20.00 H new HETATM 0 HB21 DIV A 5 6.698 -4.281 -4.311 1.00 20.00 H new HETATM 0 HB12 DIV A 5 4.272 -4.971 -3.104 1.00 20.00 H new HETATM 0 HB11 DIV A 5 5.912 -5.587 -3.123 1.00 20.00 H new HETATM 0 H DIV A 5 3.825 -2.847 -1.795 1.00 20.00 H new ATOM 82 N GLY A 6 7.064 -3.621 -0.437 1.00 20.00 N ATOM 83 CA GLY A 6 8.283 -3.504 0.343 1.00 20.00 C ATOM 84 C GLY A 6 8.721 -2.064 0.546 1.00 20.00 C ATOM 85 O GLY A 6 9.898 -1.798 0.779 1.00 20.00 O ATOM 0 H GLY A 6 6.232 -3.880 0.094 1.00 20.00 H new ATOM 0 HA2 GLY A 6 8.132 -3.973 1.315 1.00 20.00 H new ATOM 0 HA3 GLY A 6 9.081 -4.054 -0.156 1.00 20.00 H new ATOM 89 N LEU A 7 7.773 -1.138 0.463 1.00 20.00 N ATOM 90 CA LEU A 7 8.068 0.280 0.643 1.00 20.00 C ATOM 91 C LEU A 7 9.446 0.636 0.090 1.00 20.00 C ATOM 92 O LEU A 7 10.252 1.266 0.797 1.00 20.00 O ATOM 93 CB LEU A 7 7.989 0.662 2.126 1.00 20.00 C ATOM 94 CG LEU A 7 8.066 -0.506 3.113 1.00 20.00 C ATOM 95 CD1 LEU A 7 9.503 -0.742 3.551 1.00 20.00 C ATOM 96 CD2 LEU A 7 7.179 -0.239 4.320 1.00 20.00 C ATOM 0 H LEU A 7 6.792 -1.343 0.272 1.00 20.00 H new ATOM 0 HA LEU A 7 7.319 0.845 0.087 1.00 20.00 H new ATOM 0 HB2 LEU A 7 8.799 1.356 2.348 1.00 20.00 H new ATOM 0 HB3 LEU A 7 7.055 1.197 2.296 1.00 20.00 H new ATOM 0 HG LEU A 7 7.708 -1.405 2.612 1.00 20.00 H new ATOM 0 HD11 LEU A 7 9.537 -1.576 4.252 1.00 20.00 H new ATOM 0 HD12 LEU A 7 10.115 -0.975 2.680 1.00 20.00 H new ATOM 0 HD13 LEU A 7 9.888 0.155 4.035 1.00 20.00 H new ATOM 0 HD21 LEU A 7 7.244 -1.078 5.012 1.00 20.00 H new ATOM 0 HD22 LEU A 7 7.510 0.671 4.820 1.00 20.00 H new ATOM 0 HD23 LEU A 7 6.146 -0.118 3.993 1.00 20.00 H new HETATM 108 N AIB A 8 9.685 0.227 -1.178 1.00 20.00 N HETATM 109 CA AIB A 8 10.959 0.495 -1.863 1.00 20.00 C HETATM 110 C AIB A 8 12.160 0.244 -0.930 1.00 20.00 C HETATM 111 O AIB A 8 13.163 0.964 -1.048 1.00 20.00 O HETATM 112 CB1 AIB A 8 11.121 -0.428 -3.071 1.00 20.00 C HETATM 113 CB2 AIB A 8 11.031 1.961 -2.286 1.00 20.00 C HETATM 0 H AIB A 8 9.009 -0.289 -1.742 1.00 20.00 H new HETATM 0 HB11 AIB A 8 12.069 -0.216 -3.566 1.00 20.00 H new HETATM 0 HB12 AIB A 8 11.109 -1.466 -2.740 1.00 20.00 H new HETATM 0 HB13 AIB A 8 10.301 -0.260 -3.770 1.00 20.00 H new HETATM 0 HB21 AIB A 8 11.978 2.148 -2.792 1.00 20.00 H new HETATM 0 HB22 AIB A 8 10.207 2.185 -2.964 1.00 20.00 H new HETATM 0 HB23 AIB A 8 10.959 2.598 -1.404 1.00 20.00 H new HETATM 121 N AIB A 9 12.028 -0.770 -0.018 1.00 20.00 N HETATM 122 CA AIB A 9 13.094 -1.113 0.933 1.00 20.00 C HETATM 123 C AIB A 9 14.430 -1.373 0.208 1.00 20.00 C HETATM 124 O AIB A 9 15.479 -0.964 0.706 1.00 20.00 O HETATM 125 CB1 AIB A 9 13.324 0.045 1.904 1.00 20.00 C HETATM 126 CB2 AIB A 9 12.744 -2.394 1.690 1.00 20.00 C HETATM 0 H AIB A 9 11.193 -1.350 0.065 1.00 20.00 H new HETATM 0 HB11 AIB A 9 14.116 -0.219 2.605 1.00 20.00 H new HETATM 0 HB12 AIB A 9 13.615 0.935 1.346 1.00 20.00 H new HETATM 0 HB13 AIB A 9 12.405 0.246 2.454 1.00 20.00 H new HETATM 0 HB21 AIB A 9 13.545 -2.633 2.390 1.00 20.00 H new HETATM 0 HB22 AIB A 9 11.813 -2.250 2.239 1.00 20.00 H new HETATM 0 HB23 AIB A 9 12.624 -3.214 0.982 1.00 20.00 H new HETATM 134 N HYP A 10 14.422 -2.064 -0.973 1.00 20.00 N HETATM 135 CA HYP A 10 15.699 -2.323 -1.665 1.00 20.00 C HETATM 136 C HYP A 10 16.347 -1.051 -2.207 1.00 20.00 C HETATM 137 O HYP A 10 17.440 -1.097 -2.771 1.00 20.00 O HETATM 138 CB HYP A 10 15.327 -3.260 -2.825 1.00 20.00 C HETATM 139 CG HYP A 10 13.999 -3.884 -2.416 1.00 20.00 C HETATM 140 CD HYP A 10 13.321 -2.729 -1.720 1.00 20.00 C HETATM 141 OD1 HYP A 10 14.189 -4.915 -1.462 1.00 20.00 O HETATM 0 HD23 HYP A 10 12.534 -3.073 -1.049 1.00 20.00 H new HETATM 0 HD22 HYP A 10 12.856 -2.050 -2.434 1.00 20.00 H new HETATM 0 HG HYP A 10 13.458 -4.319 -3.257 1.00 20.00 H new HETATM 0 HD1 HYP A 10 13.321 -5.297 -1.216 1.00 20.00 H new HETATM 0 HB3 HYP A 10 15.233 -2.711 -3.762 1.00 20.00 H new HETATM 0 HB2 HYP A 10 16.091 -4.022 -2.978 1.00 20.00 H new HETATM 0 HA HYP A 10 16.431 -2.750 -0.979 1.00 20.00 H new ATOM 149 N GLN A 11 15.671 0.082 -2.038 1.00 20.00 N ATOM 150 CA GLN A 11 16.194 1.355 -2.519 1.00 20.00 C ATOM 151 C GLN A 11 17.108 2.002 -1.482 1.00 20.00 C ATOM 152 O GLN A 11 18.280 2.286 -1.783 1.00 20.00 O ATOM 153 CB GLN A 11 15.047 2.304 -2.871 1.00 20.00 C ATOM 154 CG GLN A 11 14.211 1.836 -4.053 1.00 20.00 C ATOM 155 CD GLN A 11 15.048 1.183 -5.136 1.00 20.00 C ATOM 156 OE1 GLN A 11 16.077 1.720 -5.550 1.00 20.00 O ATOM 157 NE2 GLN A 11 14.612 0.018 -5.604 1.00 20.00 N ATOM 0 H GLN A 11 14.765 0.144 -1.574 1.00 20.00 H new ATOM 0 HA GLN A 11 16.781 1.158 -3.416 1.00 20.00 H new ATOM 0 HB2 GLN A 11 14.400 2.417 -2.001 1.00 20.00 H new ATOM 0 HB3 GLN A 11 15.457 3.289 -3.094 1.00 20.00 H new ATOM 0 HG2 GLN A 11 13.459 1.129 -3.704 1.00 20.00 H new ATOM 0 HG3 GLN A 11 13.677 2.687 -4.475 1.00 20.00 H new ATOM 0 HE21 GLN A 11 13.755 -0.392 -5.233 1.00 20.00 H new ATOM 0 HE22 GLN A 11 15.135 -0.466 -6.334 1.00 20.00 H new HETATM 166 N DIV A 12 16.545 2.223 -0.272 1.00 20.00 N HETATM 167 CA DIV A 12 17.290 2.845 0.842 1.00 20.00 C HETATM 168 CB1 DIV A 12 17.028 4.320 0.986 1.00 20.00 C HETATM 169 CG1 DIV A 12 15.554 4.686 0.918 1.00 20.00 C HETATM 170 CB2 DIV A 12 16.741 2.503 2.222 1.00 20.00 C HETATM 171 C DIV A 12 18.794 2.479 0.760 1.00 20.00 C HETATM 172 O DIV A 12 19.614 3.324 1.102 1.00 20.00 O HETATM 0 HG13 DIV A 12 15.146 4.376 -0.044 1.00 20.00 H new HETATM 0 HG12 DIV A 12 15.016 4.181 1.720 1.00 20.00 H new HETATM 0 HG11 DIV A 12 15.441 5.764 1.029 1.00 20.00 H new HETATM 0 HB23 DIV A 12 15.708 2.843 2.297 1.00 20.00 H new HETATM 0 HB22 DIV A 12 16.780 1.424 2.372 1.00 20.00 H new HETATM 0 HB21 DIV A 12 17.342 2.997 2.985 1.00 20.00 H new HETATM 0 HB12 DIV A 12 17.435 4.662 1.938 1.00 20.00 H new HETATM 0 HB11 DIV A 12 17.563 4.854 0.201 1.00 20.00 H new HETATM 182 N HYP A 13 19.155 1.228 0.299 1.00 20.00 N HETATM 183 CA HYP A 13 20.564 0.818 0.176 1.00 20.00 C HETATM 184 C HYP A 13 21.598 1.882 0.584 1.00 20.00 C HETATM 185 O HYP A 13 22.367 1.628 1.523 1.00 20.00 O HETATM 186 CB HYP A 13 20.605 -0.354 1.156 1.00 20.00 C HETATM 187 CG HYP A 13 19.313 -1.116 0.872 1.00 20.00 C HETATM 188 CD HYP A 13 18.349 -0.026 0.418 1.00 20.00 C HETATM 189 OD1 HYP A 13 18.790 -1.689 2.059 1.00 20.00 O HETATM 0 HD23 HYP A 13 17.539 0.100 1.136 1.00 20.00 H new HETATM 0 HD22 HYP A 13 17.891 -0.285 -0.537 1.00 20.00 H new HETATM 0 HG HYP A 13 19.467 -1.920 0.152 1.00 20.00 H new HETATM 0 HD1 HYP A 13 17.962 -2.170 1.852 1.00 20.00 H new HETATM 0 HB3 HYP A 13 21.482 -0.980 0.993 1.00 20.00 H new HETATM 0 HB2 HYP A 13 20.647 -0.009 2.189 1.00 20.00 H new HETATM 0 HA HYP A 13 20.834 0.606 -0.859 1.00 20.00 H new HETATM 197 N AIB A 14 21.596 3.050 -0.134 1.00 20.00 N HETATM 198 CA AIB A 14 22.529 4.156 0.140 1.00 20.00 C HETATM 199 C AIB A 14 23.583 3.764 1.198 1.00 20.00 C HETATM 200 O AIB A 14 24.748 3.576 0.847 1.00 20.00 O HETATM 201 CB1 AIB A 14 23.289 4.520 -1.134 1.00 20.00 C HETATM 202 CB2 AIB A 14 21.773 5.367 0.684 1.00 20.00 C HETATM 0 H AIB A 14 20.952 3.234 -0.904 1.00 20.00 H new HETATM 0 HB11 AIB A 14 23.978 5.339 -0.925 1.00 20.00 H new HETATM 0 HB12 AIB A 14 23.851 3.653 -1.483 1.00 20.00 H new HETATM 0 HB13 AIB A 14 22.582 4.828 -1.904 1.00 20.00 H new HETATM 0 HB21 AIB A 14 22.476 6.176 0.882 1.00 20.00 H new HETATM 0 HB22 AIB A 14 21.038 5.697 -0.050 1.00 20.00 H new HETATM 0 HB23 AIB A 14 21.265 5.094 1.609 1.00 20.00 H new ATOM 210 N PRO A 15 23.197 3.645 2.507 1.00 20.00 N ATOM 211 CA PRO A 15 24.182 3.283 3.530 1.00 20.00 C ATOM 212 C PRO A 15 25.259 2.329 3.012 1.00 20.00 C ATOM 213 O PRO A 15 26.411 2.394 3.441 1.00 20.00 O ATOM 214 CB PRO A 15 23.340 2.593 4.599 1.00 20.00 C ATOM 215 CG PRO A 15 22.001 3.244 4.527 1.00 20.00 C ATOM 216 CD PRO A 15 21.869 3.859 3.153 1.00 20.00 C ATOM 0 HA PRO A 15 24.729 4.156 3.884 1.00 20.00 H new ATOM 0 HB2 PRO A 15 23.267 1.522 4.411 1.00 20.00 H new ATOM 0 HB3 PRO A 15 23.783 2.714 5.587 1.00 20.00 H new ATOM 0 HG2 PRO A 15 21.210 2.514 4.698 1.00 20.00 H new ATOM 0 HG3 PRO A 15 21.903 4.007 5.300 1.00 20.00 H new ATOM 0 HD2 PRO A 15 21.071 3.384 2.582 1.00 20.00 H new ATOM 0 HD3 PRO A 15 21.627 4.920 3.217 1.00 20.00 H new HETATM 224 N PHL A 16 24.878 1.443 2.097 1.00 20.00 N HETATM 225 CA PHL A 16 25.853 0.440 1.511 1.00 20.00 C HETATM 226 C PHL A 16 26.460 -0.345 2.739 1.00 20.00 C HETATM 227 O PHL A 16 27.790 -0.759 2.475 1.00 20.00 O HETATM 228 CB PHL A 16 25.540 -0.232 0.208 1.00 20.00 C HETATM 229 CG PHL A 16 25.446 0.712 -0.958 1.00 20.00 C HETATM 230 CD1 PHL A 16 26.467 1.618 -1.214 1.00 20.00 C HETATM 231 CD2 PHL A 16 24.338 0.694 -1.799 1.00 20.00 C HETATM 232 CE1 PHL A 16 26.389 2.489 -2.290 1.00 20.00 C HETATM 233 CE2 PHL A 16 24.253 1.563 -2.876 1.00 20.00 C HETATM 234 CZ PHL A 16 25.280 2.462 -3.121 1.00 20.00 C HETATM 0 HZ PHL A 16 25.215 3.147 -3.966 1.00 20.00 H new HETATM 0 HO PHL A 16 28.143 -1.241 3.252 1.00 20.00 H new HETATM 0 HE2 PHL A 16 23.381 1.540 -3.529 1.00 20.00 H new HETATM 0 HE1 PHL A 16 27.198 3.194 -2.482 1.00 20.00 H new HETATM 0 HD2 PHL A 16 23.528 -0.011 -1.609 1.00 20.00 H new HETATM 0 HD1 PHL A 16 27.340 1.645 -0.562 1.00 20.00 H new HETATM 0 HC2 PHL A 16 26.443 0.290 3.625 1.00 20.00 H new HETATM 0 HC1 PHL A 16 25.842 -1.216 2.959 1.00 20.00 H new HETATM 0 HB3 PHL A 16 26.310 -0.975 -0.000 1.00 20.00 H new HETATM 0 HB2 PHL A 16 24.596 -0.769 0.305 1.00 20.00 H new TER 247 PHL A 16