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 -100:sc= -0.0854 USER MOD Single : A 11 GLN : amide:sc= -0.582 X(o=-0.58,f=-0.58) USER MOD Single : A 13 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 16 PHL O : rot 180:sc= -0.215 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 2.955 3.977 -0.917 1.00 20.00 C HETATM 2 O ACE A 0 1.886 4.590 -0.941 1.00 20.00 O HETATM 3 CH3 ACE A 0 3.532 5.255 -0.258 1.00 20.00 C HETATM 0 H1 ACE A 0 3.926 5.010 0.728 1.00 20.00 H new HETATM 0 H2 ACE A 0 4.333 5.655 -0.880 1.00 20.00 H new HETATM 0 H3 ACE A 0 2.743 6.001 -0.158 1.00 20.00 H new ATOM 7 N PHE A 1 3.177 2.982 -0.035 1.00 20.00 N ATOM 8 CA PHE A 1 2.076 2.836 0.912 1.00 20.00 C ATOM 9 C PHE A 1 2.459 1.899 2.054 1.00 20.00 C ATOM 10 O PHE A 1 3.642 1.540 2.190 1.00 20.00 O ATOM 11 CB PHE A 1 0.831 2.305 0.204 1.00 20.00 C ATOM 12 CG PHE A 1 -0.438 2.975 0.646 1.00 20.00 C ATOM 13 CD1 PHE A 1 -0.491 4.350 0.801 1.00 20.00 C ATOM 14 CD2 PHE A 1 -1.578 2.231 0.911 1.00 20.00 C ATOM 15 CE1 PHE A 1 -1.654 4.973 1.211 1.00 20.00 C ATOM 16 CE2 PHE A 1 -2.745 2.848 1.322 1.00 20.00 C ATOM 17 CZ PHE A 1 -2.782 4.220 1.472 1.00 20.00 C ATOM 0 H PHE A 1 3.980 2.358 0.039 1.00 20.00 H new ATOM 0 HA PHE A 1 1.859 3.820 1.328 1.00 20.00 H new ATOM 0 HB2 PHE A 1 0.949 2.439 -0.871 1.00 20.00 H new ATOM 0 HB3 PHE A 1 0.749 1.233 0.384 1.00 20.00 H new ATOM 0 HD1 PHE A 1 0.388 4.943 0.599 1.00 20.00 H new ATOM 0 HD2 PHE A 1 -1.554 1.158 0.795 1.00 20.00 H new ATOM 0 HE1 PHE A 1 -1.681 6.046 1.327 1.00 20.00 H new ATOM 0 HE2 PHE A 1 -3.626 2.258 1.525 1.00 20.00 H new ATOM 0 HZ PHE A 1 -3.692 4.704 1.793 1.00 20.00 H new HETATM 27 N AIB A 2 1.436 1.518 2.856 1.00 20.00 N HETATM 28 CA AIB A 2 1.630 0.617 4.001 1.00 20.00 C HETATM 29 C AIB A 2 2.040 -0.793 3.533 1.00 20.00 C HETATM 30 O AIB A 2 1.292 -1.750 3.799 1.00 20.00 O HETATM 31 CB1 AIB A 2 0.326 0.456 4.779 1.00 20.00 C HETATM 32 CB2 AIB A 2 2.743 1.141 4.908 1.00 20.00 C HETATM 0 H AIB A 2 0.472 1.824 2.725 1.00 20.00 H new HETATM 0 HB11 AIB A 2 0.487 -0.214 5.624 1.00 20.00 H new HETATM 0 HB12 AIB A 2 -0.002 1.429 5.145 1.00 20.00 H new HETATM 0 HB13 AIB A 2 -0.439 0.038 4.125 1.00 20.00 H new HETATM 0 HB21 AIB A 2 2.875 0.463 5.751 1.00 20.00 H new HETATM 0 HB22 AIB A 2 3.673 1.203 4.344 1.00 20.00 H new HETATM 0 HB23 AIB A 2 2.476 2.131 5.277 1.00 20.00 H new HETATM 40 N AIB A 3 3.217 -0.889 2.845 1.00 20.00 N HETATM 41 CA AIB A 3 3.726 -2.171 2.339 1.00 20.00 C HETATM 42 C AIB A 3 4.693 -1.956 1.159 1.00 20.00 C HETATM 43 O AIB A 3 5.504 -2.857 0.901 1.00 20.00 O HETATM 44 CB1 AIB A 3 4.501 -2.902 3.436 1.00 20.00 C HETATM 45 CB2 AIB A 3 2.580 -3.035 1.816 1.00 20.00 C HETATM 0 H AIB A 3 3.817 -0.091 2.637 1.00 20.00 H new HETATM 0 HB11 AIB A 3 4.873 -3.850 3.048 1.00 20.00 H new HETATM 0 HB12 AIB A 3 5.341 -2.287 3.759 1.00 20.00 H new HETATM 0 HB13 AIB A 3 3.842 -3.090 4.284 1.00 20.00 H new HETATM 0 HB21 AIB A 3 2.977 -3.980 1.446 1.00 20.00 H new HETATM 0 HB22 AIB A 3 1.873 -3.229 2.623 1.00 20.00 H new HETATM 0 HB23 AIB A 3 2.071 -2.513 1.006 1.00 20.00 H new HETATM 53 N AIB A 4 4.576 -0.768 0.480 1.00 20.00 N HETATM 54 CA AIB A 4 5.430 -0.425 -0.667 1.00 20.00 C HETATM 55 C AIB A 4 6.657 -1.355 -0.758 1.00 20.00 C HETATM 56 O AIB A 4 7.752 -0.933 -0.351 1.00 20.00 O HETATM 57 CB1 AIB A 4 4.643 -0.538 -1.973 1.00 20.00 C HETATM 58 CB2 AIB A 4 5.981 0.989 -0.487 1.00 20.00 C HETATM 0 H AIB A 4 3.896 -0.047 0.721 1.00 20.00 H new HETATM 0 HB11 AIB A 4 5.290 -0.281 -2.811 1.00 20.00 H new HETATM 0 HB12 AIB A 4 4.282 -1.560 -2.093 1.00 20.00 H new HETATM 0 HB13 AIB A 4 3.794 0.146 -1.947 1.00 20.00 H new HETATM 0 HB21 AIB A 4 6.614 1.244 -1.337 1.00 20.00 H new HETATM 0 HB22 AIB A 4 5.154 1.697 -0.425 1.00 20.00 H new HETATM 0 HB23 AIB A 4 6.568 1.037 0.430 1.00 20.00 H new HETATM 66 N DIV A 5 6.448 -2.603 -1.288 1.00 20.00 N HETATM 67 CA DIV A 5 7.536 -3.591 -1.430 1.00 20.00 C HETATM 68 CB1 DIV A 5 7.041 -5.012 -1.608 1.00 20.00 C HETATM 69 CG1 DIV A 5 8.134 -6.052 -1.411 1.00 20.00 C HETATM 70 CB2 DIV A 5 8.227 -3.551 -2.787 1.00 20.00 C HETATM 71 C DIV A 5 8.584 -3.403 -0.304 1.00 20.00 C HETATM 72 O DIV A 5 9.733 -3.057 -0.578 1.00 20.00 O HETATM 0 HG13 DIV A 5 8.930 -5.886 -2.137 1.00 20.00 H new HETATM 0 HG12 DIV A 5 8.540 -5.967 -0.403 1.00 20.00 H new HETATM 0 HG11 DIV A 5 7.717 -7.049 -1.552 1.00 20.00 H new HETATM 0 HB23 DIV A 5 7.499 -3.756 -3.572 1.00 20.00 H new HETATM 0 HB22 DIV A 5 8.663 -2.564 -2.944 1.00 20.00 H new HETATM 0 HB21 DIV A 5 9.014 -4.304 -2.817 1.00 20.00 H new HETATM 0 HB12 DIV A 5 6.235 -5.201 -0.899 1.00 20.00 H new HETATM 0 HB11 DIV A 5 6.619 -5.121 -2.607 1.00 20.00 H new HETATM 0 H DIV A 5 5.475 -2.908 -1.315 1.00 20.00 H new ATOM 82 N GLY A 6 8.170 -3.641 0.960 1.00 20.00 N ATOM 83 CA GLY A 6 9.098 -3.491 2.069 1.00 20.00 C ATOM 84 C GLY A 6 9.385 -2.039 2.418 1.00 20.00 C ATOM 85 O GLY A 6 10.457 -1.731 2.938 1.00 20.00 O ATOM 0 H GLY A 6 7.226 -3.928 1.219 1.00 20.00 H new ATOM 0 HA2 GLY A 6 8.691 -3.995 2.946 1.00 20.00 H new ATOM 0 HA3 GLY A 6 10.035 -3.990 1.821 1.00 20.00 H new ATOM 89 N LEU A 7 8.425 -1.154 2.132 1.00 20.00 N ATOM 90 CA LEU A 7 8.556 0.279 2.416 1.00 20.00 C ATOM 91 C LEU A 7 10.013 0.705 2.569 1.00 20.00 C ATOM 92 O LEU A 7 10.403 1.195 3.643 1.00 20.00 O ATOM 93 CB LEU A 7 7.774 0.644 3.679 1.00 20.00 C ATOM 94 CG LEU A 7 7.731 -0.442 4.757 1.00 20.00 C ATOM 95 CD1 LEU A 7 8.894 -0.280 5.722 1.00 20.00 C ATOM 96 CD2 LEU A 7 6.407 -0.395 5.504 1.00 20.00 C ATOM 0 H LEU A 7 7.538 -1.409 1.698 1.00 20.00 H new ATOM 0 HA LEU A 7 8.142 0.815 1.562 1.00 20.00 H new ATOM 0 HB2 LEU A 7 8.212 1.544 4.110 1.00 20.00 H new ATOM 0 HB3 LEU A 7 6.751 0.892 3.395 1.00 20.00 H new ATOM 0 HG LEU A 7 7.820 -1.414 4.273 1.00 20.00 H new ATOM 0 HD11 LEU A 7 8.848 -1.060 6.482 1.00 20.00 H new ATOM 0 HD12 LEU A 7 9.834 -0.360 5.176 1.00 20.00 H new ATOM 0 HD13 LEU A 7 8.836 0.697 6.202 1.00 20.00 H new ATOM 0 HD21 LEU A 7 6.392 -1.173 6.267 1.00 20.00 H new ATOM 0 HD22 LEU A 7 6.291 0.580 5.978 1.00 20.00 H new ATOM 0 HD23 LEU A 7 5.588 -0.558 4.803 1.00 20.00 H new HETATM 108 N AIB A 8 10.788 0.507 1.481 1.00 20.00 N HETATM 109 CA AIB A 8 12.214 0.860 1.458 1.00 20.00 C HETATM 110 C AIB A 8 13.006 -0.098 0.546 1.00 20.00 C HETATM 111 O AIB A 8 13.948 0.360 -0.122 1.00 20.00 O HETATM 112 CB1 AIB A 8 12.405 2.274 0.907 1.00 20.00 C HETATM 113 CB2 AIB A 8 12.809 0.740 2.860 1.00 20.00 C HETATM 0 H AIB A 8 10.445 0.104 0.609 1.00 20.00 H new HETATM 0 HB11 AIB A 8 13.467 2.520 0.897 1.00 20.00 H new HETATM 0 HB12 AIB A 8 12.011 2.325 -0.108 1.00 20.00 H new HETATM 0 HB13 AIB A 8 11.874 2.986 1.539 1.00 20.00 H new HETATM 0 HB21 AIB A 8 13.866 1.004 2.830 1.00 20.00 H new HETATM 0 HB22 AIB A 8 12.285 1.415 3.537 1.00 20.00 H new HETATM 0 HB23 AIB A 8 12.701 -0.285 3.215 1.00 20.00 H new HETATM 121 N AIB A 9 12.600 -1.406 0.536 1.00 20.00 N HETATM 122 CA AIB A 9 13.263 -2.426 -0.291 1.00 20.00 C HETATM 123 C AIB A 9 13.796 -1.819 -1.606 1.00 20.00 C HETATM 124 O AIB A 9 14.851 -2.237 -2.081 1.00 20.00 O HETATM 125 CB1 AIB A 9 14.455 -3.028 0.451 1.00 20.00 C HETATM 126 CB2 AIB A 9 12.260 -3.513 -0.678 1.00 20.00 C HETATM 0 H AIB A 9 11.822 -1.761 1.092 1.00 20.00 H new HETATM 0 HB11 AIB A 9 14.932 -3.780 -0.177 1.00 20.00 H new HETATM 0 HB12 AIB A 9 15.173 -2.242 0.685 1.00 20.00 H new HETATM 0 HB13 AIB A 9 14.111 -3.492 1.376 1.00 20.00 H new HETATM 0 HB21 AIB A 9 12.757 -4.265 -1.290 1.00 20.00 H new HETATM 0 HB22 AIB A 9 11.865 -3.982 0.224 1.00 20.00 H new HETATM 0 HB23 AIB A 9 11.441 -3.068 -1.244 1.00 20.00 H new HETATM 134 N HYP A 10 13.075 -0.830 -2.222 1.00 20.00 N HETATM 135 CA HYP A 10 13.576 -0.256 -3.482 1.00 20.00 C HETATM 136 C HYP A 10 14.574 0.884 -3.280 1.00 20.00 C HETATM 137 O HYP A 10 15.610 0.935 -3.945 1.00 20.00 O HETATM 138 CB HYP A 10 12.318 0.274 -4.195 1.00 20.00 C HETATM 139 CG HYP A 10 11.129 -0.227 -3.382 1.00 20.00 C HETATM 140 CD HYP A 10 11.703 -0.320 -1.988 1.00 20.00 C HETATM 141 OD1 HYP A 10 10.751 -1.534 -3.783 1.00 20.00 O HETATM 0 HD23 HYP A 10 11.124 -0.995 -1.358 1.00 20.00 H new HETATM 0 HD22 HYP A 10 11.713 0.650 -1.491 1.00 20.00 H new HETATM 0 HG HYP A 10 10.254 0.414 -3.487 1.00 20.00 H new HETATM 0 HD1 HYP A 10 9.976 -1.482 -4.380 1.00 20.00 H new HETATM 0 HB3 HYP A 10 12.327 1.363 -4.243 1.00 20.00 H new HETATM 0 HB2 HYP A 10 12.269 -0.090 -5.221 1.00 20.00 H new HETATM 0 HA HYP A 10 14.120 -1.012 -4.049 1.00 20.00 H new ATOM 149 N GLN A 11 14.254 1.811 -2.381 1.00 20.00 N ATOM 150 CA GLN A 11 15.123 2.959 -2.125 1.00 20.00 C ATOM 151 C GLN A 11 16.119 2.684 -1.002 1.00 20.00 C ATOM 152 O GLN A 11 16.891 3.589 -0.635 1.00 20.00 O ATOM 153 CB GLN A 11 14.285 4.195 -1.787 1.00 20.00 C ATOM 154 CG GLN A 11 13.636 4.846 -3.000 1.00 20.00 C ATOM 155 CD GLN A 11 14.489 4.739 -4.248 1.00 20.00 C ATOM 156 OE1 GLN A 11 15.532 5.384 -4.360 1.00 20.00 O ATOM 157 NE2 GLN A 11 14.048 3.920 -5.195 1.00 20.00 N ATOM 0 H GLN A 11 13.403 1.791 -1.819 1.00 20.00 H new ATOM 0 HA GLN A 11 15.693 3.143 -3.036 1.00 20.00 H new ATOM 0 HB2 GLN A 11 13.507 3.912 -1.078 1.00 20.00 H new ATOM 0 HB3 GLN A 11 14.920 4.928 -1.289 1.00 20.00 H new ATOM 0 HG2 GLN A 11 12.669 4.378 -3.185 1.00 20.00 H new ATOM 0 HG3 GLN A 11 13.445 5.897 -2.784 1.00 20.00 H new ATOM 0 HE21 GLN A 11 13.178 3.405 -5.059 1.00 20.00 H new ATOM 0 HE22 GLN A 11 14.579 3.806 -6.058 1.00 20.00 H new HETATM 166 N DIV A 12 16.091 1.439 -0.476 1.00 20.00 N HETATM 167 CA DIV A 12 17.000 1.025 0.611 1.00 20.00 C HETATM 168 CB1 DIV A 12 16.536 1.424 1.973 1.00 20.00 C HETATM 169 CG1 DIV A 12 16.431 2.933 2.145 1.00 20.00 C HETATM 170 CB2 DIV A 12 16.949 -0.457 0.958 1.00 20.00 C HETATM 171 C DIV A 12 18.450 1.476 0.305 1.00 20.00 C HETATM 172 O DIV A 12 19.105 1.955 1.214 1.00 20.00 O HETATM 0 HG13 DIV A 12 17.409 3.387 1.982 1.00 20.00 H new HETATM 0 HG12 DIV A 12 15.720 3.333 1.422 1.00 20.00 H new HETATM 0 HG11 DIV A 12 16.089 3.161 3.155 1.00 20.00 H new HETATM 0 HB23 DIV A 12 15.940 -0.722 1.275 1.00 20.00 H new HETATM 0 HB22 DIV A 12 17.220 -1.045 0.081 1.00 20.00 H new HETATM 0 HB21 DIV A 12 17.650 -0.666 1.766 1.00 20.00 H new HETATM 0 HB12 DIV A 12 15.563 0.973 2.166 1.00 20.00 H new HETATM 0 HB11 DIV A 12 17.226 1.026 2.717 1.00 20.00 H new HETATM 182 N HYP A 13 18.937 1.343 -0.976 1.00 20.00 N HETATM 183 CA HYP A 13 20.295 1.780 -1.355 1.00 20.00 C HETATM 184 C HYP A 13 21.179 2.342 -0.228 1.00 20.00 C HETATM 185 O HYP A 13 22.283 1.821 -0.026 1.00 20.00 O HETATM 186 CB HYP A 13 20.886 0.469 -1.872 1.00 20.00 C HETATM 187 CG HYP A 13 19.763 -0.130 -2.711 1.00 20.00 C HETATM 188 CD HYP A 13 18.505 0.319 -1.979 1.00 20.00 C HETATM 189 OD1 HYP A 13 19.800 -1.547 -2.675 1.00 20.00 O HETATM 0 HD23 HYP A 13 18.021 -0.525 -1.487 1.00 20.00 H new HETATM 0 HD22 HYP A 13 17.781 0.741 -2.676 1.00 20.00 H new HETATM 0 HG HYP A 13 19.825 0.178 -3.755 1.00 20.00 H new HETATM 0 HD1 HYP A 13 19.069 -1.907 -3.219 1.00 20.00 H new HETATM 0 HB3 HYP A 13 21.782 0.642 -2.468 1.00 20.00 H new HETATM 0 HB2 HYP A 13 21.170 -0.192 -1.053 1.00 20.00 H new HETATM 0 HA HYP A 13 20.251 2.620 -2.048 1.00 20.00 H new HETATM 197 N AIB A 14 20.689 3.409 0.466 1.00 20.00 N HETATM 198 CA AIB A 14 21.440 4.061 1.551 1.00 20.00 C HETATM 199 C AIB A 14 22.568 3.156 2.091 1.00 20.00 C HETATM 200 O AIB A 14 23.727 3.362 1.732 1.00 20.00 O HETATM 201 CB1 AIB A 14 22.105 5.330 1.020 1.00 20.00 C HETATM 202 CB2 AIB A 14 20.511 4.385 2.721 1.00 20.00 C HETATM 0 H AIB A 14 19.776 3.827 0.284 1.00 20.00 H new HETATM 0 HB11 AIB A 14 22.661 5.813 1.824 1.00 20.00 H new HETATM 0 HB12 AIB A 14 22.788 5.072 0.211 1.00 20.00 H new HETATM 0 HB13 AIB A 14 21.341 6.012 0.647 1.00 20.00 H new HETATM 0 HB21 AIB A 14 21.081 4.867 3.515 1.00 20.00 H new HETATM 0 HB22 AIB A 14 19.721 5.056 2.383 1.00 20.00 H new HETATM 0 HB23 AIB A 14 20.068 3.464 3.100 1.00 20.00 H new ATOM 210 N PRO A 15 22.257 2.162 2.984 1.00 20.00 N ATOM 211 CA PRO A 15 23.310 1.305 3.537 1.00 20.00 C ATOM 212 C PRO A 15 24.481 1.082 2.581 1.00 20.00 C ATOM 213 O PRO A 15 25.635 1.030 3.007 1.00 20.00 O ATOM 214 CB PRO A 15 22.589 -0.012 3.815 1.00 20.00 C ATOM 215 CG PRO A 15 21.155 0.347 4.040 1.00 20.00 C ATOM 216 CD PRO A 15 20.965 1.783 3.609 1.00 20.00 C ATOM 0 HA PRO A 15 23.765 1.759 4.417 1.00 20.00 H new ATOM 0 HB2 PRO A 15 22.693 -0.699 2.975 1.00 20.00 H new ATOM 0 HB3 PRO A 15 23.009 -0.511 4.689 1.00 20.00 H new ATOM 0 HG2 PRO A 15 20.502 -0.313 3.469 1.00 20.00 H new ATOM 0 HG3 PRO A 15 20.891 0.225 5.091 1.00 20.00 H new ATOM 0 HD2 PRO A 15 20.140 1.879 2.903 1.00 20.00 H new ATOM 0 HD3 PRO A 15 20.733 2.424 4.459 1.00 20.00 H new HETATM 224 N PHL A 16 24.185 0.955 1.292 1.00 20.00 N HETATM 225 CA PHL A 16 25.263 0.732 0.251 1.00 20.00 C HETATM 226 C PHL A 16 24.821 -0.549 -0.559 1.00 20.00 C HETATM 227 O PHL A 16 25.105 -0.402 -1.939 1.00 20.00 O HETATM 228 CB PHL A 16 25.909 1.920 -0.414 1.00 20.00 C HETATM 229 CG PHL A 16 27.380 2.103 -0.122 1.00 20.00 C HETATM 230 CD1 PHL A 16 28.340 1.447 -0.884 1.00 20.00 C HETATM 231 CD2 PHL A 16 27.797 2.934 0.912 1.00 20.00 C HETATM 232 CE1 PHL A 16 29.691 1.615 -0.620 1.00 20.00 C HETATM 233 CE2 PHL A 16 29.146 3.106 1.181 1.00 20.00 C HETATM 234 CZ PHL A 16 30.094 2.446 0.414 1.00 20.00 C HETATM 0 HZ PHL A 16 31.155 2.580 0.624 1.00 20.00 H new HETATM 0 HO PHL A 16 24.824 -1.209 -2.419 1.00 20.00 H new HETATM 0 HE2 PHL A 16 29.461 3.759 1.995 1.00 20.00 H new HETATM 0 HE1 PHL A 16 30.434 1.095 -1.224 1.00 20.00 H new HETATM 0 HD2 PHL A 16 27.056 3.456 1.517 1.00 20.00 H new HETATM 0 HD1 PHL A 16 28.027 0.793 -1.698 1.00 20.00 H new HETATM 0 HC2 PHL A 16 25.338 -1.426 -0.169 1.00 20.00 H new HETATM 0 HC1 PHL A 16 23.754 -0.721 -0.420 1.00 20.00 H new HETATM 0 HB3 PHL A 16 25.778 1.827 -1.492 1.00 20.00 H new HETATM 0 HB2 PHL A 16 25.379 2.821 -0.105 1.00 20.00 H new TER 247 PHL A 16