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= -0.63 X(o=-0.63,f=-0.63) 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 -0.434 3.949 1.450 1.00 20.00 C HETATM 2 O ACE A 0 -0.759 3.918 2.637 1.00 20.00 O HETATM 3 CH3 ACE A 0 0.991 4.223 1.981 1.00 20.00 C HETATM 0 H1 ACE A 0 1.663 3.433 1.645 1.00 20.00 H new HETATM 0 H2 ACE A 0 1.342 5.183 1.603 1.00 20.00 H new HETATM 0 H3 ACE A 0 0.975 4.246 3.071 1.00 20.00 H new ATOM 7 N PHE A 1 -0.357 2.826 0.714 1.00 20.00 N ATOM 8 CA PHE A 1 -0.581 1.621 1.520 1.00 20.00 C ATOM 9 C PHE A 1 0.724 1.085 2.105 1.00 20.00 C ATOM 10 O PHE A 1 1.744 1.043 1.398 1.00 20.00 O ATOM 11 CB PHE A 1 -1.262 0.537 0.679 1.00 20.00 C ATOM 12 CG PHE A 1 -2.518 -0.011 1.297 1.00 20.00 C ATOM 13 CD1 PHE A 1 -3.702 -0.042 0.575 1.00 20.00 C ATOM 14 CD2 PHE A 1 -2.519 -0.496 2.596 1.00 20.00 C ATOM 15 CE1 PHE A 1 -4.859 -0.546 1.134 1.00 20.00 C ATOM 16 CE2 PHE A 1 -3.675 -1.001 3.161 1.00 20.00 C ATOM 17 CZ PHE A 1 -4.846 -1.026 2.430 1.00 20.00 C ATOM 0 H PHE A 1 -0.171 2.726 -0.284 1.00 20.00 H new ATOM 0 HA PHE A 1 -1.233 1.896 2.349 1.00 20.00 H new ATOM 0 HB2 PHE A 1 -1.500 0.948 -0.302 1.00 20.00 H new ATOM 0 HB3 PHE A 1 -0.560 -0.281 0.520 1.00 20.00 H new ATOM 0 HD1 PHE A 1 -3.719 0.333 -0.438 1.00 20.00 H new ATOM 0 HD2 PHE A 1 -1.606 -0.479 3.173 1.00 20.00 H new ATOM 0 HE1 PHE A 1 -5.773 -0.565 0.559 1.00 20.00 H new ATOM 0 HE2 PHE A 1 -3.662 -1.376 4.174 1.00 20.00 H new ATOM 0 HZ PHE A 1 -5.750 -1.420 2.870 1.00 20.00 H new HETATM 27 N AIB A 2 0.659 0.690 3.399 1.00 20.00 N HETATM 28 CA AIB A 2 1.825 0.151 4.115 1.00 20.00 C HETATM 29 C AIB A 2 2.346 -1.135 3.444 1.00 20.00 C HETATM 30 O AIB A 2 2.210 -2.215 4.042 1.00 20.00 O HETATM 31 CB1 AIB A 2 1.448 -0.214 5.549 1.00 20.00 C HETATM 32 CB2 AIB A 2 2.971 1.162 4.097 1.00 20.00 C HETATM 0 H AIB A 2 -0.190 0.737 3.962 1.00 20.00 H new HETATM 0 HB11 AIB A 2 2.322 -0.611 6.065 1.00 20.00 H new HETATM 0 HB12 AIB A 2 1.093 0.675 6.069 1.00 20.00 H new HETATM 0 HB13 AIB A 2 0.660 -0.967 5.538 1.00 20.00 H new HETATM 0 HB21 AIB A 2 3.828 0.750 4.630 1.00 20.00 H new HETATM 0 HB22 AIB A 2 3.253 1.374 3.066 1.00 20.00 H new HETATM 0 HB23 AIB A 2 2.650 2.084 4.582 1.00 20.00 H new HETATM 40 N AIB A 3 2.928 -0.989 2.213 1.00 20.00 N HETATM 41 CA AIB A 3 3.464 -2.133 1.461 1.00 20.00 C HETATM 42 C AIB A 3 4.264 -1.671 0.226 1.00 20.00 C HETATM 43 O AIB A 3 5.183 -2.399 -0.182 1.00 20.00 O HETATM 44 CB1 AIB A 3 4.422 -2.946 2.331 1.00 20.00 C HETATM 45 CB2 AIB A 3 2.317 -3.008 0.955 1.00 20.00 C HETATM 0 H AIB A 3 3.030 -0.092 1.738 1.00 20.00 H new HETATM 0 HB11 AIB A 3 4.808 -3.788 1.757 1.00 20.00 H new HETATM 0 HB12 AIB A 3 5.250 -2.313 2.649 1.00 20.00 H new HETATM 0 HB13 AIB A 3 3.891 -3.317 3.208 1.00 20.00 H new HETATM 0 HB21 AIB A 3 2.722 -3.853 0.399 1.00 20.00 H new HETATM 0 HB22 AIB A 3 1.738 -3.375 1.803 1.00 20.00 H new HETATM 0 HB23 AIB A 3 1.672 -2.420 0.302 1.00 20.00 H new HETATM 53 N AIB A 4 3.890 -0.478 -0.342 1.00 20.00 N HETATM 54 CA AIB A 4 4.564 0.076 -1.526 1.00 20.00 C HETATM 55 C AIB A 4 5.949 -0.566 -1.739 1.00 20.00 C HETATM 56 O AIB A 4 6.945 -0.009 -1.249 1.00 20.00 O HETATM 57 CB1 AIB A 4 3.733 -0.207 -2.779 1.00 20.00 C HETATM 58 CB2 AIB A 4 4.786 1.578 -1.350 1.00 20.00 C HETATM 0 H AIB A 4 3.129 0.101 0.012 1.00 20.00 H new HETATM 0 HB11 AIB A 4 4.238 0.206 -3.652 1.00 20.00 H new HETATM 0 HB12 AIB A 4 3.617 -1.284 -2.903 1.00 20.00 H new HETATM 0 HB13 AIB A 4 2.751 0.255 -2.676 1.00 20.00 H new HETATM 0 HB21 AIB A 4 5.286 1.978 -2.232 1.00 20.00 H new HETATM 0 HB22 AIB A 4 3.825 2.075 -1.221 1.00 20.00 H new HETATM 0 HB23 AIB A 4 5.406 1.754 -0.471 1.00 20.00 H new HETATM 66 N DIV A 5 5.984 -1.725 -2.472 1.00 20.00 N HETATM 67 CA DIV A 5 7.245 -2.438 -2.757 1.00 20.00 C HETATM 68 CB1 DIV A 5 7.047 -3.834 -3.309 1.00 20.00 C HETATM 69 CG1 DIV A 5 8.326 -4.654 -3.334 1.00 20.00 C HETATM 70 CB2 DIV A 5 7.955 -1.932 -4.005 1.00 20.00 C HETATM 71 C DIV A 5 8.211 -2.331 -1.552 1.00 20.00 C HETATM 72 O DIV A 5 9.255 -1.686 -1.649 1.00 20.00 O HETATM 0 HG13 DIV A 5 9.066 -4.155 -3.959 1.00 20.00 H new HETATM 0 HG12 DIV A 5 8.715 -4.753 -2.320 1.00 20.00 H new HETATM 0 HG11 DIV A 5 8.116 -5.643 -3.740 1.00 20.00 H new HETATM 0 HB23 DIV A 5 7.304 -2.058 -4.870 1.00 20.00 H new HETATM 0 HB22 DIV A 5 8.196 -0.876 -3.884 1.00 20.00 H new HETATM 0 HB21 DIV A 5 8.874 -2.499 -4.156 1.00 20.00 H new HETATM 0 HB12 DIV A 5 6.302 -4.354 -2.707 1.00 20.00 H new HETATM 0 HB11 DIV A 5 6.648 -3.765 -4.321 1.00 20.00 H new HETATM 0 H DIV A 5 5.089 -2.181 -2.650 1.00 20.00 H new ATOM 82 N GLY A 6 7.846 -2.966 -0.416 1.00 20.00 N ATOM 83 CA GLY A 6 8.704 -2.900 0.753 1.00 20.00 C ATOM 84 C GLY A 6 8.808 -1.488 1.295 1.00 20.00 C ATOM 85 O GLY A 6 9.800 -1.127 1.928 1.00 20.00 O ATOM 0 H GLY A 6 6.990 -3.509 -0.299 1.00 20.00 H new ATOM 0 HA2 GLY A 6 8.314 -3.559 1.528 1.00 20.00 H new ATOM 0 HA3 GLY A 6 9.698 -3.265 0.495 1.00 20.00 H new ATOM 89 N LEU A 7 7.777 -0.688 1.038 1.00 20.00 N ATOM 90 CA LEU A 7 7.743 0.696 1.491 1.00 20.00 C ATOM 91 C LEU A 7 9.095 1.377 1.287 1.00 20.00 C ATOM 92 O LEU A 7 9.686 1.886 2.254 1.00 20.00 O ATOM 93 CB LEU A 7 7.325 0.772 2.963 1.00 20.00 C ATOM 94 CG LEU A 7 7.595 -0.486 3.791 1.00 20.00 C ATOM 95 CD1 LEU A 7 9.028 -0.490 4.299 1.00 20.00 C ATOM 96 CD2 LEU A 7 6.614 -0.573 4.949 1.00 20.00 C ATOM 0 H LEU A 7 6.951 -0.978 0.515 1.00 20.00 H new ATOM 0 HA LEU A 7 7.003 1.225 0.890 1.00 20.00 H new ATOM 0 HB2 LEU A 7 7.845 1.610 3.427 1.00 20.00 H new ATOM 0 HB3 LEU A 7 6.259 0.994 3.009 1.00 20.00 H new ATOM 0 HG LEU A 7 7.457 -1.360 3.155 1.00 20.00 H new ATOM 0 HD11 LEU A 7 9.203 -1.392 4.886 1.00 20.00 H new ATOM 0 HD12 LEU A 7 9.714 -0.469 3.452 1.00 20.00 H new ATOM 0 HD13 LEU A 7 9.195 0.388 4.923 1.00 20.00 H new ATOM 0 HD21 LEU A 7 6.816 -1.472 5.531 1.00 20.00 H new ATOM 0 HD22 LEU A 7 6.725 0.304 5.587 1.00 20.00 H new ATOM 0 HD23 LEU A 7 5.596 -0.613 4.561 1.00 20.00 H new HETATM 108 N AIB A 8 9.550 1.374 0.012 1.00 20.00 N HETATM 109 CA AIB A 8 10.827 1.993 -0.370 1.00 20.00 C HETATM 110 C AIB A 8 12.017 1.301 0.325 1.00 20.00 C HETATM 111 O AIB A 8 13.146 1.807 0.214 1.00 20.00 O HETATM 112 CB1 AIB A 8 11.043 1.853 -1.876 1.00 20.00 C HETATM 113 CB2 AIB A 8 10.841 3.463 0.045 1.00 20.00 C HETATM 0 H AIB A 8 9.046 0.947 -0.765 1.00 20.00 H new HETATM 0 HB11 AIB A 8 11.991 2.314 -2.152 1.00 20.00 H new HETATM 0 HB12 AIB A 8 11.061 0.797 -2.144 1.00 20.00 H new HETATM 0 HB13 AIB A 8 10.231 2.348 -2.408 1.00 20.00 H new HETATM 0 HB21 AIB A 8 11.791 3.913 -0.242 1.00 20.00 H new HETATM 0 HB22 AIB A 8 10.026 3.989 -0.451 1.00 20.00 H new HETATM 0 HB23 AIB A 8 10.716 3.537 1.125 1.00 20.00 H new HETATM 121 N AIB A 9 11.739 0.157 1.025 1.00 20.00 N HETATM 122 CA AIB A 9 12.780 -0.600 1.736 1.00 20.00 C HETATM 123 C AIB A 9 14.008 -0.848 0.836 1.00 20.00 C HETATM 124 O AIB A 9 15.135 -0.839 1.332 1.00 20.00 O HETATM 125 CB1 AIB A 9 13.266 0.180 2.956 1.00 20.00 C HETATM 126 CB2 AIB A 9 12.247 -1.973 2.147 1.00 20.00 C HETATM 0 H AIB A 9 10.805 -0.245 1.102 1.00 20.00 H new HETATM 0 HB11 AIB A 9 14.036 -0.394 3.471 1.00 20.00 H new HETATM 0 HB12 AIB A 9 13.679 1.136 2.635 1.00 20.00 H new HETATM 0 HB13 AIB A 9 12.430 0.355 3.633 1.00 20.00 H new HETATM 0 HB21 AIB A 9 13.027 -2.524 2.673 1.00 20.00 H new HETATM 0 HB22 AIB A 9 11.386 -1.847 2.804 1.00 20.00 H new HETATM 0 HB23 AIB A 9 11.947 -2.528 1.258 1.00 20.00 H new HETATM 134 N HYP A 10 13.821 -1.077 -0.500 1.00 20.00 N HETATM 135 CA HYP A 10 14.995 -1.319 -1.356 1.00 20.00 C HETATM 136 C HYP A 10 15.705 -0.034 -1.785 1.00 20.00 C HETATM 137 O HYP A 10 16.276 0.029 -2.873 1.00 20.00 O HETATM 138 CB HYP A 10 14.439 -2.042 -2.595 1.00 20.00 C HETATM 139 CG HYP A 10 13.005 -2.433 -2.252 1.00 20.00 C HETATM 140 CD HYP A 10 12.590 -1.354 -1.280 1.00 20.00 C HETATM 141 OD1 HYP A 10 12.964 -3.673 -1.567 1.00 20.00 O HETATM 0 HD23 HYP A 10 11.777 -1.689 -0.636 1.00 20.00 H new HETATM 0 HD22 HYP A 10 12.238 -0.463 -1.800 1.00 20.00 H new HETATM 0 HG HYP A 10 12.379 -2.527 -3.139 1.00 20.00 H new HETATM 0 HD1 HYP A 10 12.034 -3.900 -1.357 1.00 20.00 H new HETATM 0 HB3 HYP A 10 14.467 -1.392 -3.470 1.00 20.00 H new HETATM 0 HB2 HYP A 10 15.036 -2.922 -2.833 1.00 20.00 H new HETATM 0 HA HYP A 10 15.743 -1.895 -0.812 1.00 20.00 H new ATOM 149 N GLN A 11 15.676 0.988 -0.934 1.00 20.00 N ATOM 150 CA GLN A 11 16.329 2.254 -1.247 1.00 20.00 C ATOM 151 C GLN A 11 17.645 2.391 -0.481 1.00 20.00 C ATOM 152 O GLN A 11 18.583 3.041 -0.972 1.00 20.00 O ATOM 153 CB GLN A 11 15.404 3.429 -0.921 1.00 20.00 C ATOM 154 CG GLN A 11 14.305 3.639 -1.951 1.00 20.00 C ATOM 155 CD GLN A 11 14.769 3.350 -3.365 1.00 20.00 C ATOM 156 OE1 GLN A 11 15.575 4.089 -3.930 1.00 20.00 O ATOM 157 NE2 GLN A 11 14.262 2.268 -3.943 1.00 20.00 N ATOM 0 H GLN A 11 15.210 0.964 -0.027 1.00 20.00 H new ATOM 0 HA GLN A 11 16.549 2.266 -2.315 1.00 20.00 H new ATOM 0 HB2 GLN A 11 14.949 3.263 0.056 1.00 20.00 H new ATOM 0 HB3 GLN A 11 15.999 4.339 -0.845 1.00 20.00 H new ATOM 0 HG2 GLN A 11 13.459 2.995 -1.711 1.00 20.00 H new ATOM 0 HG3 GLN A 11 13.949 4.667 -1.892 1.00 20.00 H new ATOM 0 HE21 GLN A 11 13.596 1.684 -3.437 1.00 20.00 H new ATOM 0 HE22 GLN A 11 14.538 2.021 -4.893 1.00 20.00 H new HETATM 166 N DIV A 12 17.680 1.767 0.720 1.00 20.00 N HETATM 167 CA DIV A 12 18.875 1.798 1.591 1.00 20.00 C HETATM 168 CB1 DIV A 12 18.934 2.992 2.499 1.00 20.00 C HETATM 169 CG1 DIV A 12 18.957 4.309 1.737 1.00 20.00 C HETATM 170 CB2 DIV A 12 18.817 0.834 2.767 1.00 20.00 C HETATM 171 C DIV A 12 20.163 1.581 0.756 1.00 20.00 C HETATM 172 O DIV A 12 21.181 2.166 1.099 1.00 20.00 O HETATM 0 HG13 DIV A 12 19.833 4.339 1.089 1.00 20.00 H new HETATM 0 HG12 DIV A 12 18.055 4.395 1.132 1.00 20.00 H new HETATM 0 HG11 DIV A 12 19.000 5.138 2.444 1.00 20.00 H new HETATM 0 HB23 DIV A 12 17.959 1.076 3.394 1.00 20.00 H new HETATM 0 HB22 DIV A 12 18.719 -0.186 2.397 1.00 20.00 H new HETATM 0 HB21 DIV A 12 19.731 0.921 3.354 1.00 20.00 H new HETATM 0 HB12 DIV A 12 18.073 2.978 3.167 1.00 20.00 H new HETATM 0 HB11 DIV A 12 19.824 2.924 3.125 1.00 20.00 H new HETATM 182 N HYP A 13 20.118 0.762 -0.353 1.00 20.00 N HETATM 183 CA HYP A 13 21.299 0.548 -1.211 1.00 20.00 C HETATM 184 C HYP A 13 22.543 1.378 -0.853 1.00 20.00 C HETATM 185 O HYP A 13 23.614 0.791 -0.617 1.00 20.00 O HETATM 186 CB HYP A 13 21.572 -0.936 -0.982 1.00 20.00 C HETATM 187 CG HYP A 13 20.186 -1.567 -1.023 1.00 20.00 C HETATM 188 CD HYP A 13 19.295 -0.491 -0.419 1.00 20.00 C HETATM 189 OD1 HYP A 13 20.122 -2.704 -0.177 1.00 20.00 O HETATM 0 HD23 HYP A 13 18.954 -0.783 0.574 1.00 20.00 H new HETATM 0 HD22 HYP A 13 18.405 -0.338 -1.029 1.00 20.00 H new HETATM 0 HG HYP A 13 19.911 -1.882 -2.029 1.00 20.00 H new HETATM 0 HD1 HYP A 13 19.223 -3.092 -0.218 1.00 20.00 H new HETATM 0 HB3 HYP A 13 22.223 -1.347 -1.754 1.00 20.00 H new HETATM 0 HB2 HYP A 13 22.063 -1.110 -0.025 1.00 20.00 H new HETATM 0 HA HYP A 13 21.099 0.854 -2.238 1.00 20.00 H new HETATM 197 N AIB A 14 22.392 2.733 -0.827 1.00 20.00 N HETATM 198 CA AIB A 14 23.503 3.642 -0.515 1.00 20.00 C HETATM 199 C AIB A 14 24.434 3.039 0.558 1.00 20.00 C HETATM 200 O AIB A 14 25.504 2.536 0.218 1.00 20.00 O HETATM 201 CB1 AIB A 14 24.351 3.868 -1.767 1.00 20.00 C HETATM 202 CB2 AIB A 14 22.970 4.968 0.025 1.00 20.00 C HETATM 0 H AIB A 14 21.509 3.206 -1.020 1.00 20.00 H new HETATM 0 HB11 AIB A 14 25.174 4.543 -1.532 1.00 20.00 H new HETATM 0 HB12 AIB A 14 24.751 2.915 -2.113 1.00 20.00 H new HETATM 0 HB13 AIB A 14 23.734 4.308 -2.550 1.00 20.00 H new HETATM 0 HB21 AIB A 14 23.805 5.631 0.251 1.00 20.00 H new HETATM 0 HB22 AIB A 14 22.329 5.434 -0.723 1.00 20.00 H new HETATM 0 HB23 AIB A 14 22.395 4.786 0.933 1.00 20.00 H new ATOM 210 N PRO A 15 24.043 3.075 1.869 1.00 20.00 N ATOM 211 CA PRO A 15 24.910 2.505 2.899 1.00 20.00 C ATOM 212 C PRO A 15 25.633 1.247 2.423 1.00 20.00 C ATOM 213 O PRO A 15 26.746 0.954 2.862 1.00 20.00 O ATOM 214 CB PRO A 15 23.942 2.166 4.042 1.00 20.00 C ATOM 215 CG PRO A 15 22.682 2.927 3.764 1.00 20.00 C ATOM 216 CD PRO A 15 22.933 3.777 2.548 1.00 20.00 C ATOM 0 HA PRO A 15 25.702 3.197 3.186 1.00 20.00 H new ATOM 0 HB2 PRO A 15 23.748 1.094 4.083 1.00 20.00 H new ATOM 0 HB3 PRO A 15 24.364 2.450 5.006 1.00 20.00 H new ATOM 0 HG2 PRO A 15 21.851 2.244 3.591 1.00 20.00 H new ATOM 0 HG3 PRO A 15 22.412 3.548 4.618 1.00 20.00 H new ATOM 0 HD2 PRO A 15 22.049 3.842 1.913 1.00 20.00 H new ATOM 0 HD3 PRO A 15 23.207 4.797 2.819 1.00 20.00 H new HETATM 224 N PHL A 16 24.993 0.506 1.526 1.00 20.00 N HETATM 225 CA PHL A 16 25.596 -0.770 0.972 1.00 20.00 C HETATM 226 C PHL A 16 24.581 -1.923 1.343 1.00 20.00 C HETATM 227 O PHL A 16 25.216 -3.190 1.323 1.00 20.00 O HETATM 228 CB PHL A 16 26.329 -0.747 -0.337 1.00 20.00 C HETATM 229 CG PHL A 16 27.631 0.011 -0.310 1.00 20.00 C HETATM 230 CD1 PHL A 16 28.779 -0.573 0.216 1.00 20.00 C HETATM 231 CD2 PHL A 16 27.707 1.304 -0.813 1.00 20.00 C HETATM 232 CE1 PHL A 16 29.979 0.121 0.239 1.00 20.00 C HETATM 233 CE2 PHL A 16 28.905 2.003 -0.793 1.00 20.00 C HETATM 234 CZ PHL A 16 30.041 1.409 -0.266 1.00 20.00 C HETATM 0 HZ PHL A 16 30.984 1.956 -0.249 1.00 20.00 H new HETATM 0 HO PHL A 16 24.566 -3.885 1.558 1.00 20.00 H new HETATM 0 HE2 PHL A 16 28.953 3.017 -1.191 1.00 20.00 H new HETATM 0 HE1 PHL A 16 30.872 -0.346 0.654 1.00 20.00 H new HETATM 0 HD2 PHL A 16 26.815 1.774 -1.228 1.00 20.00 H new HETATM 0 HD1 PHL A 16 28.735 -1.587 0.614 1.00 20.00 H new HETATM 0 HC2 PHL A 16 24.163 -1.738 2.332 1.00 20.00 H new HETATM 0 HC1 PHL A 16 23.749 -1.919 0.639 1.00 20.00 H new HETATM 0 HB3 PHL A 16 26.527 -1.773 -0.646 1.00 20.00 H new HETATM 0 HB2 PHL A 16 25.681 -0.305 -1.094 1.00 20.00 H new TER 247 PHL A 16