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 6 DIV H2 : A 6 DIV N : A 5 AIB C :(H bumps) USER MOD NoAdj-H: A 6 DIV H : A 6 DIV N : A 5 AIB C :(H bumps) USER MOD NoAdj-H: A 11 HYP H : A 11 HYP N : A 10 AIB C :(H bumps) USER MOD NoAdj-H: A 13 DIV H2 : A 13 DIV N : A 12 GLN C :(H bumps) USER MOD NoAdj-H: A 13 DIV H : A 13 DIV N : A 12 GLN C :(H bumps) USER MOD NoAdj-H: A 14 HYP H : A 14 HYP N : A 13 DIV C :(H bumps) USER MOD NoAdj-H: A 17 PHL H2 : A 17 PHL N : A 16 PRO C :(H bumps) USER MOD NoAdj-H: A 17 PHL H : A 17 PHL N : A 16 PRO C :(H bumps) USER MOD Single : A 11 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.223 X(o=-0.22,f=-0.22) USER MOD Single : A 14 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 17 PHL O : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.689 0.914 -2.101 1.00 63.41 C HETATM 2 O ACE A 1 1.928 2.121 -2.072 1.00 13.14 O HETATM 3 CH3 ACE A 1 2.272 -0.015 -1.054 1.00 74.33 C HETATM 0 H1 ACE A 1 1.463 -0.508 -0.514 1.00 74.33 H new HETATM 0 H2 ACE A 1 2.894 -0.766 -1.540 1.00 74.33 H new HETATM 0 H3 ACE A 1 2.878 0.560 -0.354 1.00 74.33 H new ATOM 7 N PHE A 2 0.925 0.350 -3.030 1.00 53.04 N ATOM 8 CA PHE A 2 0.309 1.136 -4.093 1.00 73.23 C ATOM 9 C PHE A 2 -0.695 2.132 -3.521 1.00 53.21 C ATOM 10 O PHE A 2 -0.602 3.334 -3.767 1.00 4.43 O ATOM 11 CB PHE A 2 -0.386 0.216 -5.100 1.00 24.13 C ATOM 12 CG PHE A 2 -0.692 0.883 -6.410 1.00 3.30 C ATOM 13 CD1 PHE A 2 0.315 1.485 -7.148 1.00 0.34 C ATOM 14 CD2 PHE A 2 -1.986 0.908 -6.904 1.00 43.23 C ATOM 15 CE1 PHE A 2 0.036 2.101 -8.353 1.00 71.32 C ATOM 16 CE2 PHE A 2 -2.271 1.522 -8.110 1.00 21.24 C ATOM 17 CZ PHE A 2 -1.258 2.118 -8.835 1.00 74.14 C ATOM 0 H PHE A 2 0.717 -0.648 -3.069 1.00 53.04 H new ATOM 0 HA PHE A 2 1.096 1.692 -4.602 1.00 73.23 H new ATOM 0 HB2 PHE A 2 0.246 -0.653 -5.283 1.00 24.13 H new ATOM 0 HB3 PHE A 2 -1.314 -0.152 -4.663 1.00 24.13 H new ATOM 0 HD1 PHE A 2 1.329 1.472 -6.777 1.00 0.34 H new ATOM 0 HD2 PHE A 2 -2.781 0.443 -6.341 1.00 43.23 H new ATOM 0 HE1 PHE A 2 0.829 2.569 -8.917 1.00 71.32 H new ATOM 0 HE2 PHE A 2 -3.284 1.535 -8.484 1.00 21.24 H new ATOM 0 HZ PHE A 2 -1.477 2.597 -9.778 1.00 74.14 H new HETATM 27 N AIB A 3 -1.656 1.622 -2.757 1.00 41.51 N HETATM 28 CA AIB A 3 -2.678 2.466 -2.150 1.00 50.52 C HETATM 29 C AIB A 3 -2.009 3.592 -1.368 1.00 53.23 C HETATM 30 O AIB A 3 -2.362 4.761 -1.521 1.00 5.42 O HETATM 31 CB1 AIB A 3 -3.533 1.629 -1.205 1.00 11.21 C HETATM 32 CB2 AIB A 3 -3.561 3.061 -3.242 1.00 61.14 C HETATM 0 H AIB A 3 -1.748 0.629 -2.544 1.00 41.51 H new HETATM 0 HB11 AIB A 3 -4.297 2.260 -0.751 1.00 11.21 H new HETATM 0 HB12 AIB A 3 -4.011 0.824 -1.763 1.00 11.21 H new HETATM 0 HB13 AIB A 3 -2.902 1.204 -0.424 1.00 11.21 H new HETATM 0 HB21 AIB A 3 -4.325 3.692 -2.788 1.00 61.14 H new HETATM 0 HB22 AIB A 3 -2.950 3.660 -3.918 1.00 61.14 H new HETATM 0 HB23 AIB A 3 -4.039 2.257 -3.801 1.00 61.14 H new HETATM 40 N AIB A 4 -1.043 3.231 -0.531 1.00 4.02 N HETATM 41 CA AIB A 4 -0.324 4.211 0.275 1.00 34.11 C HETATM 42 C AIB A 4 0.408 5.185 -0.642 1.00 31.20 C HETATM 43 O AIB A 4 0.489 6.379 -0.357 1.00 51.22 O HETATM 44 CB1 AIB A 4 0.685 3.495 1.166 1.00 61.41 C HETATM 45 CB2 AIB A 4 -1.315 4.978 1.144 1.00 0.34 C HETATM 0 H AIB A 4 -0.740 2.267 -0.393 1.00 4.02 H new HETATM 0 HB11 AIB A 4 1.222 4.227 1.768 1.00 61.41 H new HETATM 0 HB12 AIB A 4 0.162 2.799 1.822 1.00 61.41 H new HETATM 0 HB13 AIB A 4 1.393 2.946 0.545 1.00 61.41 H new HETATM 0 HB21 AIB A 4 -0.779 5.711 1.747 1.00 0.34 H new HETATM 0 HB22 AIB A 4 -2.037 5.490 0.508 1.00 0.34 H new HETATM 0 HB23 AIB A 4 -1.839 4.282 1.799 1.00 0.34 H new HETATM 53 N AIB A 5 0.940 4.666 -1.744 1.00 33.11 N HETATM 54 CA AIB A 5 1.665 5.490 -2.703 1.00 64.10 C HETATM 55 C AIB A 5 0.778 6.645 -3.155 1.00 2.14 C HETATM 56 O AIB A 5 1.266 7.733 -3.458 1.00 40.33 O HETATM 57 CB1 AIB A 5 2.051 4.643 -3.911 1.00 65.01 C HETATM 58 CB2 AIB A 5 2.926 6.043 -2.047 1.00 12.45 C HETATM 0 H AIB A 5 0.882 3.679 -1.994 1.00 33.11 H new HETATM 0 HB11 AIB A 5 2.593 5.259 -4.629 1.00 65.01 H new HETATM 0 HB12 AIB A 5 2.685 3.817 -3.589 1.00 65.01 H new HETATM 0 HB13 AIB A 5 1.150 4.247 -4.380 1.00 65.01 H new HETATM 0 HB21 AIB A 5 3.469 6.659 -2.764 1.00 12.45 H new HETATM 0 HB22 AIB A 5 2.651 6.648 -1.183 1.00 12.45 H new HETATM 0 HB23 AIB A 5 3.561 5.217 -1.725 1.00 12.45 H new HETATM 66 N DIV A 6 -0.527 6.401 -3.196 1.00 74.54 N HETATM 67 CA DIV A 6 -1.483 7.421 -3.611 1.00 60.40 C HETATM 68 CB1 DIV A 6 -1.293 7.722 -5.094 1.00 34.11 C HETATM 69 CG1 DIV A 6 -1.219 6.485 -5.962 1.00 40.11 C HETATM 70 CB2 DIV A 6 -2.902 6.915 -3.372 1.00 41.03 C HETATM 71 C DIV A 6 -1.253 8.692 -2.801 1.00 31.25 C HETATM 72 O DIV A 6 -1.452 9.800 -3.296 1.00 15.35 O HETATM 0 HG13 DIV A 6 -0.377 5.869 -5.646 1.00 40.11 H new HETATM 0 HG12 DIV A 6 -2.143 5.915 -5.863 1.00 40.11 H new HETATM 0 HG11 DIV A 6 -1.083 6.779 -7.003 1.00 40.11 H new HETATM 0 HB23 DIV A 6 -3.067 6.006 -3.951 1.00 41.03 H new HETATM 0 HB22 DIV A 6 -3.038 6.700 -2.312 1.00 41.03 H new HETATM 0 HB21 DIV A 6 -3.617 7.677 -3.682 1.00 41.03 H new HETATM 0 HB12 DIV A 6 -2.118 8.347 -5.437 1.00 34.11 H new HETATM 0 HB11 DIV A 6 -0.379 8.301 -5.224 1.00 34.11 H new ATOM 82 N GLY A 7 -0.832 8.523 -1.551 1.00 31.14 N ATOM 83 CA GLY A 7 -0.582 9.665 -0.691 1.00 52.43 C ATOM 84 C GLY A 7 0.354 10.675 -1.326 1.00 73.32 C ATOM 85 O GLY A 7 0.211 11.881 -1.119 1.00 61.45 O ATOM 0 H GLY A 7 -0.660 7.615 -1.119 1.00 31.14 H new ATOM 0 HA2 GLY A 7 -1.528 10.151 -0.453 1.00 52.43 H new ATOM 0 HA3 GLY A 7 -0.155 9.320 0.251 1.00 52.43 H new ATOM 89 N LEU A 8 1.315 10.183 -2.100 1.00 32.40 N ATOM 90 CA LEU A 8 2.280 11.050 -2.766 1.00 51.25 C ATOM 91 C LEU A 8 1.646 11.752 -3.963 1.00 14.31 C ATOM 92 O LEU A 8 2.081 12.831 -4.365 1.00 21.32 O ATOM 93 CB LEU A 8 3.495 10.240 -3.221 1.00 72.24 C ATOM 94 CG LEU A 8 4.217 9.445 -2.133 1.00 61.31 C ATOM 95 CD1 LEU A 8 5.617 9.066 -2.589 1.00 64.34 C ATOM 96 CD2 LEU A 8 4.274 10.242 -0.838 1.00 54.55 C ATOM 0 H LEU A 8 1.447 9.188 -2.282 1.00 32.40 H new ATOM 0 HA LEU A 8 2.603 11.808 -2.052 1.00 51.25 H new ATOM 0 HB2 LEU A 8 3.174 9.546 -3.998 1.00 72.24 H new ATOM 0 HB3 LEU A 8 4.211 10.922 -3.680 1.00 72.24 H new ATOM 0 HG LEU A 8 3.657 8.529 -1.948 1.00 61.31 H new ATOM 0 HD11 LEU A 8 6.116 8.501 -1.802 1.00 64.34 H new ATOM 0 HD12 LEU A 8 5.553 8.455 -3.490 1.00 64.34 H new ATOM 0 HD13 LEU A 8 6.187 9.970 -2.803 1.00 64.34 H new ATOM 0 HD21 LEU A 8 4.791 9.660 -0.075 1.00 54.55 H new ATOM 0 HD22 LEU A 8 4.810 11.175 -1.009 1.00 54.55 H new ATOM 0 HD23 LEU A 8 3.261 10.462 -0.501 1.00 54.55 H new HETATM 108 N AIB A 9 0.613 11.134 -4.526 1.00 70.32 N HETATM 109 CA AIB A 9 -0.083 11.700 -5.675 1.00 41.42 C HETATM 110 C AIB A 9 -1.092 12.739 -5.197 1.00 33.41 C HETATM 111 O AIB A 9 -1.579 13.553 -5.981 1.00 30.30 O HETATM 112 CB1 AIB A 9 -0.812 10.591 -6.426 1.00 22.11 C HETATM 113 CB2 AIB A 9 0.928 12.364 -6.605 1.00 15.22 C HETATM 0 H AIB A 9 0.239 10.241 -4.205 1.00 70.32 H new HETATM 0 HB11 AIB A 9 -1.332 11.015 -7.285 1.00 22.11 H new HETATM 0 HB12 AIB A 9 -0.091 9.849 -6.768 1.00 22.11 H new HETATM 0 HB13 AIB A 9 -1.534 10.116 -5.762 1.00 22.11 H new HETATM 0 HB21 AIB A 9 0.408 12.787 -7.464 1.00 15.22 H new HETATM 0 HB22 AIB A 9 1.449 13.157 -6.069 1.00 15.22 H new HETATM 0 HB23 AIB A 9 1.650 11.622 -6.947 1.00 15.22 H new HETATM 121 N AIB A 10 -1.402 12.704 -3.905 1.00 32.10 N HETATM 122 CA AIB A 10 -2.354 13.642 -3.322 1.00 42.00 C HETATM 123 C AIB A 10 -1.867 15.069 -3.551 1.00 65.25 C HETATM 124 O AIB A 10 -2.576 15.912 -4.101 1.00 4.23 O HETATM 125 CB1 AIB A 10 -2.473 13.380 -1.824 1.00 52.24 C HETATM 126 CB2 AIB A 10 -3.717 13.458 -3.981 1.00 10.35 C HETATM 0 H AIB A 10 -1.008 12.036 -3.242 1.00 32.10 H new HETATM 0 HB11 AIB A 10 -3.185 14.081 -1.387 1.00 52.24 H new HETATM 0 HB12 AIB A 10 -2.821 12.360 -1.660 1.00 52.24 H new HETATM 0 HB13 AIB A 10 -1.499 13.511 -1.353 1.00 52.24 H new HETATM 0 HB21 AIB A 10 -4.429 14.159 -3.546 1.00 10.35 H new HETATM 0 HB22 AIB A 10 -3.632 13.645 -5.051 1.00 10.35 H new HETATM 0 HB23 AIB A 10 -4.065 12.438 -3.818 1.00 10.35 H new HETATM 134 N HYP A 11 -0.627 15.347 -3.122 1.00 1.44 N HETATM 135 CA HYP A 11 -0.017 16.672 -3.270 1.00 2.12 C HETATM 136 C HYP A 11 -0.027 17.157 -4.716 1.00 20.53 C HETATM 137 O HYP A 11 0.137 18.347 -4.981 1.00 74.14 O HETATM 138 CB HYP A 11 1.420 16.457 -2.788 1.00 62.42 C HETATM 139 CG HYP A 11 1.351 15.250 -1.917 1.00 71.24 C HETATM 140 CD HYP A 11 0.275 14.391 -2.458 1.00 73.33 C HETATM 141 OD1 HYP A 11 1.542 15.597 -0.540 1.00 55.02 O HETATM 0 HD23 HYP A 11 -0.235 13.841 -1.667 1.00 73.33 H new HETATM 0 HD22 HYP A 11 0.665 13.653 -3.159 1.00 73.33 H new HETATM 0 HG HYP A 11 2.177 14.539 -1.933 1.00 71.24 H new HETATM 0 HD1 HYP A 11 1.491 14.788 0.011 1.00 55.02 H new HETATM 0 HB3 HYP A 11 2.100 16.302 -3.626 1.00 62.42 H new HETATM 0 HB2 HYP A 11 1.786 17.323 -2.236 1.00 62.42 H new HETATM 0 HA HYP A 11 -0.559 17.435 -2.711 1.00 2.12 H new ATOM 149 N GLN A 12 -0.221 16.226 -5.645 1.00 45.52 N ATOM 150 CA GLN A 12 -0.252 16.560 -7.064 1.00 43.33 C ATOM 151 C GLN A 12 -1.663 16.933 -7.505 1.00 13.31 C ATOM 152 O GLN A 12 -1.856 17.534 -8.562 1.00 23.33 O ATOM 153 CB GLN A 12 0.262 15.385 -7.898 1.00 34.23 C ATOM 154 CG GLN A 12 1.777 15.266 -7.914 1.00 41.41 C ATOM 155 CD GLN A 12 2.449 16.464 -8.556 1.00 1.45 C ATOM 156 OE1 GLN A 12 2.292 16.712 -9.752 1.00 4.05 O ATOM 157 NE2 GLN A 12 3.203 17.216 -7.762 1.00 30.12 N ATOM 0 H GLN A 12 -0.359 15.236 -5.441 1.00 45.52 H new ATOM 0 HA GLN A 12 0.398 17.421 -7.223 1.00 43.33 H new ATOM 0 HB2 GLN A 12 -0.162 14.460 -7.507 1.00 34.23 H new ATOM 0 HB3 GLN A 12 -0.096 15.493 -8.922 1.00 34.23 H new ATOM 0 HG2 GLN A 12 2.140 15.155 -6.892 1.00 41.41 H new ATOM 0 HG3 GLN A 12 2.061 14.362 -8.453 1.00 41.41 H new ATOM 0 HE21 GLN A 12 3.305 16.974 -6.777 1.00 30.12 H new ATOM 0 HE22 GLN A 12 3.680 18.036 -8.138 1.00 30.12 H new HETATM 166 N DIV A 13 -2.648 16.573 -6.688 1.00 5.13 N HETATM 167 CA DIV A 13 -4.042 16.870 -6.994 1.00 23.23 C HETATM 168 CB1 DIV A 13 -4.415 16.236 -8.330 1.00 20.03 C HETATM 169 CG1 DIV A 13 -3.643 14.973 -8.642 1.00 23.15 C HETATM 170 CB2 DIV A 13 -4.935 16.303 -5.895 1.00 40.21 C HETATM 171 C DIV A 13 -4.234 18.380 -7.076 1.00 43.44 C HETATM 172 O DIV A 13 -4.785 18.909 -8.042 1.00 35.31 O HETATM 0 HG13 DIV A 13 -2.577 15.197 -8.677 1.00 23.15 H new HETATM 0 HG12 DIV A 13 -3.832 14.230 -7.867 1.00 23.15 H new HETATM 0 HG11 DIV A 13 -3.963 14.580 -9.607 1.00 23.15 H new HETATM 0 HB23 DIV A 13 -4.798 15.223 -5.836 1.00 40.21 H new HETATM 0 HB22 DIV A 13 -4.668 16.755 -4.940 1.00 40.21 H new HETATM 0 HB21 DIV A 13 -5.978 16.525 -6.123 1.00 40.21 H new HETATM 0 HB12 DIV A 13 -5.481 16.008 -8.329 1.00 20.03 H new HETATM 0 HB11 DIV A 13 -4.245 16.961 -9.126 1.00 20.03 H new HETATM 182 N HYP A 14 -3.768 19.094 -6.041 1.00 11.05 N HETATM 183 CA HYP A 14 -3.877 20.554 -5.973 1.00 4.32 C HETATM 184 C HYP A 14 -2.757 21.255 -6.735 1.00 72.24 C HETATM 185 O HYP A 14 -2.740 22.480 -6.845 1.00 13.44 O HETATM 186 CB HYP A 14 -3.769 20.849 -4.475 1.00 23.14 C HETATM 187 CG HYP A 14 -3.045 19.676 -3.909 1.00 71.10 C HETATM 188 CD HYP A 14 -3.099 18.530 -4.856 1.00 15.32 C HETATM 189 OD1 HYP A 14 -3.613 19.276 -2.655 1.00 45.52 O HETATM 0 HD23 HYP A 14 -3.658 17.692 -4.440 1.00 15.32 H new HETATM 0 HD22 HYP A 14 -2.102 18.160 -5.096 1.00 15.32 H new HETATM 0 HG HYP A 14 -2.008 19.972 -3.749 1.00 71.10 H new HETATM 0 HD1 HYP A 14 -3.122 18.504 -2.305 1.00 45.52 H new HETATM 0 HB3 HYP A 14 -3.225 21.776 -4.292 1.00 23.14 H new HETATM 0 HB2 HYP A 14 -4.754 20.963 -4.022 1.00 23.14 H new HETATM 0 HA HYP A 14 -4.800 20.915 -6.427 1.00 4.32 H new HETATM 197 N AIB A 15 -1.824 20.468 -7.262 1.00 1.54 N HETATM 198 CA AIB A 15 -0.701 21.014 -8.015 1.00 10.04 C HETATM 199 C AIB A 15 -1.226 21.877 -9.157 1.00 13.21 C HETATM 200 O AIB A 15 -0.894 23.056 -9.280 1.00 15.42 O HETATM 201 CB1 AIB A 15 0.133 19.871 -8.583 1.00 70.23 C HETATM 202 CB2 AIB A 15 0.165 21.865 -7.091 1.00 71.43 C HETATM 0 H AIB A 15 -1.824 19.451 -7.181 1.00 1.54 H new HETATM 0 HB11 AIB A 15 0.973 20.278 -9.146 1.00 70.23 H new HETATM 0 HB12 AIB A 15 0.509 19.254 -7.767 1.00 70.23 H new HETATM 0 HB13 AIB A 15 -0.485 19.262 -9.243 1.00 70.23 H new HETATM 0 HB21 AIB A 15 1.005 22.273 -7.653 1.00 71.43 H new HETATM 0 HB22 AIB A 15 -0.431 22.682 -6.684 1.00 71.43 H new HETATM 0 HB23 AIB A 15 0.541 21.248 -6.274 1.00 71.43 H new ATOM 210 N PRO A 16 -2.066 21.278 -10.014 1.00 33.11 N ATOM 211 CA PRO A 16 -2.656 21.974 -11.161 1.00 60.14 C ATOM 212 C PRO A 16 -3.200 23.349 -10.789 1.00 30.34 C ATOM 213 O PRO A 16 -3.194 24.272 -11.603 1.00 72.34 O ATOM 214 CB PRO A 16 -3.795 21.047 -11.591 1.00 74.44 C ATOM 215 CG PRO A 16 -3.384 19.696 -11.117 1.00 64.44 C ATOM 216 CD PRO A 16 -2.505 19.875 -9.928 1.00 54.04 C ATOM 0 HA PRO A 16 -1.922 22.162 -11.944 1.00 60.14 H new ATOM 0 HB2 PRO A 16 -4.742 21.351 -11.146 1.00 74.44 H new ATOM 0 HB3 PRO A 16 -3.931 21.063 -12.672 1.00 74.44 H new ATOM 0 HG2 PRO A 16 -4.259 19.100 -10.858 1.00 64.44 H new ATOM 0 HG3 PRO A 16 -2.855 19.160 -11.905 1.00 64.44 H new ATOM 0 HD2 PRO A 16 -3.045 19.682 -9.001 1.00 54.04 H new ATOM 0 HD3 PRO A 16 -1.658 19.190 -9.952 1.00 54.04 H new HETATM 224 N PHL A 17 -3.669 23.479 -9.552 1.00 75.21 N HETATM 225 CA PHL A 17 -4.218 24.742 -9.072 1.00 22.35 C HETATM 226 C PHL A 17 -3.134 25.588 -8.410 1.00 53.52 C HETATM 227 O PHL A 17 -2.675 26.618 -9.294 1.00 44.51 O HETATM 228 CB PHL A 17 -5.355 24.484 -8.081 1.00 12.11 C HETATM 229 CG PHL A 17 -6.676 24.214 -8.742 1.00 74.32 C HETATM 230 CD1 PHL A 17 -7.323 25.207 -9.459 1.00 54.22 C HETATM 231 CD2 PHL A 17 -7.271 22.966 -8.646 1.00 55.14 C HETATM 232 CE1 PHL A 17 -8.539 24.962 -10.069 1.00 72.43 C HETATM 233 CE2 PHL A 17 -8.487 22.715 -9.255 1.00 23.43 C HETATM 234 CZ PHL A 17 -9.122 23.714 -9.966 1.00 20.21 C HETATM 0 HZ PHL A 17 -10.081 23.518 -10.445 1.00 20.21 H new HETATM 0 HO PHL A 17 -1.982 27.148 -8.847 1.00 44.51 H new HETATM 0 HE2 PHL A 17 -8.944 21.729 -9.174 1.00 23.43 H new HETATM 0 HE1 PHL A 17 -9.037 25.752 -10.630 1.00 72.43 H new HETATM 0 HD2 PHL A 17 -6.775 22.174 -8.085 1.00 55.14 H new HETATM 0 HD1 PHL A 17 -6.868 26.194 -9.543 1.00 54.22 H new HETATM 0 HC2 PHL A 17 -3.525 26.036 -7.496 1.00 53.52 H new HETATM 0 HC1 PHL A 17 -2.297 24.952 -8.121 1.00 53.52 H new HETATM 0 HB3 PHL A 17 -5.092 23.634 -7.452 1.00 12.11 H new HETATM 0 HB2 PHL A 17 -5.456 25.348 -7.424 1.00 12.11 H new HETATM 0 HA PHL A 17 -4.610 25.289 -9.929 1.00 22.35 H new TER 247 PHL A 17