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= -0.673 K(o=-0.67,f=-0.11) USER MOD Single : A 14 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 17 PHL O : rot -85:sc= 0.945 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.509 0.892 -2.193 1.00 2.33 C HETATM 2 O ACE A 1 1.746 2.098 -2.117 1.00 10.15 O HETATM 3 CH3 ACE A 1 2.083 -0.074 -1.176 1.00 23.21 C HETATM 0 H1 ACE A 1 1.270 -0.587 -0.662 1.00 23.21 H new HETATM 0 H2 ACE A 1 2.711 -0.806 -1.684 1.00 23.21 H new HETATM 0 H3 ACE A 1 2.681 0.476 -0.449 1.00 23.21 H new ATOM 7 N PHE A 2 0.753 0.363 -3.149 1.00 24.21 N ATOM 8 CA PHE A 2 0.146 1.187 -4.187 1.00 71.24 C ATOM 9 C PHE A 2 -0.832 2.190 -3.583 1.00 51.11 C ATOM 10 O PHE A 2 -0.721 3.395 -3.808 1.00 64.35 O ATOM 11 CB PHE A 2 -0.576 0.306 -5.210 1.00 2.33 C ATOM 12 CG PHE A 2 -0.878 1.011 -6.501 1.00 44.31 C ATOM 13 CD1 PHE A 2 0.148 1.437 -7.329 1.00 44.23 C ATOM 14 CD2 PHE A 2 -2.187 1.248 -6.887 1.00 71.42 C ATOM 15 CE1 PHE A 2 -0.127 2.087 -8.518 1.00 23.22 C ATOM 16 CE2 PHE A 2 -2.468 1.896 -8.075 1.00 13.51 C ATOM 17 CZ PHE A 2 -1.437 2.316 -8.892 1.00 25.34 C ATOM 0 H PHE A 2 0.546 -0.633 -3.226 1.00 24.21 H new ATOM 0 HA PHE A 2 0.941 1.739 -4.689 1.00 71.24 H new ATOM 0 HB2 PHE A 2 0.037 -0.571 -5.419 1.00 2.33 H new ATOM 0 HB3 PHE A 2 -1.509 -0.053 -4.775 1.00 2.33 H new ATOM 0 HD1 PHE A 2 1.174 1.259 -7.042 1.00 44.23 H new ATOM 0 HD2 PHE A 2 -2.998 0.923 -6.252 1.00 71.42 H new ATOM 0 HE1 PHE A 2 0.682 2.415 -9.154 1.00 23.22 H new ATOM 0 HE2 PHE A 2 -3.493 2.074 -8.364 1.00 13.51 H new ATOM 0 HZ PHE A 2 -1.654 2.822 -9.821 1.00 25.34 H new HETATM 27 N AIB A 3 -1.791 1.683 -2.815 1.00 2.44 N HETATM 28 CA AIB A 3 -2.789 2.534 -2.178 1.00 11.00 C HETATM 29 C AIB A 3 -2.090 3.635 -1.388 1.00 44.22 C HETATM 30 O AIB A 3 -2.428 4.812 -1.511 1.00 74.23 O HETATM 31 CB1 AIB A 3 -3.644 1.695 -1.233 1.00 43.45 C HETATM 32 CB2 AIB A 3 -3.678 3.161 -3.246 1.00 54.24 C HETATM 0 H AIB A 3 -1.898 0.688 -2.619 1.00 2.44 H new HETATM 0 HB11 AIB A 3 -4.390 2.331 -0.756 1.00 43.45 H new HETATM 0 HB12 AIB A 3 -4.145 0.908 -1.797 1.00 43.45 H new HETATM 0 HB13 AIB A 3 -3.009 1.246 -0.469 1.00 43.45 H new HETATM 0 HB21 AIB A 3 -4.424 3.797 -2.770 1.00 54.24 H new HETATM 0 HB22 AIB A 3 -3.068 3.760 -3.922 1.00 54.24 H new HETATM 0 HB23 AIB A 3 -4.179 2.374 -3.811 1.00 54.24 H new HETATM 40 N AIB A 4 -1.112 3.245 -0.577 1.00 61.20 N HETATM 41 CA AIB A 4 -0.365 4.199 0.233 1.00 5.01 C HETATM 42 C AIB A 4 0.362 5.182 -0.679 1.00 72.44 C HETATM 43 O AIB A 4 0.470 6.368 -0.370 1.00 23.44 O HETATM 44 CB1 AIB A 4 0.653 3.452 1.089 1.00 44.14 C HETATM 45 CB2 AIB A 4 -1.327 4.961 1.138 1.00 41.53 C HETATM 0 H AIB A 4 -0.819 2.275 -0.464 1.00 61.20 H new HETATM 0 HB11 AIB A 4 1.212 4.165 1.695 1.00 44.14 H new HETATM 0 HB12 AIB A 4 0.134 2.750 1.741 1.00 44.14 H new HETATM 0 HB13 AIB A 4 1.341 2.907 0.443 1.00 44.14 H new HETATM 0 HB21 AIB A 4 -0.769 5.675 1.744 1.00 41.53 H new HETATM 0 HB22 AIB A 4 -2.055 5.495 0.527 1.00 41.53 H new HETATM 0 HB23 AIB A 4 -1.846 4.259 1.791 1.00 41.53 H new HETATM 53 N AIB A 5 0.857 4.680 -1.806 1.00 25.43 N HETATM 54 CA AIB A 5 1.574 5.513 -2.764 1.00 14.44 C HETATM 55 C AIB A 5 0.688 6.682 -3.182 1.00 51.12 C HETATM 56 O AIB A 5 1.179 7.771 -3.479 1.00 62.45 O HETATM 57 CB1 AIB A 5 1.933 4.683 -3.991 1.00 44.01 C HETATM 58 CB2 AIB A 5 2.849 6.047 -2.119 1.00 52.14 C HETATM 0 H AIB A 5 0.775 3.700 -2.078 1.00 25.43 H new HETATM 0 HB11 AIB A 5 2.469 5.306 -4.707 1.00 44.01 H new HETATM 0 HB12 AIB A 5 2.565 3.847 -3.692 1.00 44.01 H new HETATM 0 HB13 AIB A 5 1.022 4.302 -4.452 1.00 44.01 H new HETATM 0 HB21 AIB A 5 3.386 6.670 -2.835 1.00 52.14 H new HETATM 0 HB22 AIB A 5 2.592 6.641 -1.242 1.00 52.14 H new HETATM 0 HB23 AIB A 5 3.482 5.212 -1.819 1.00 52.14 H new HETATM 66 N DIV A 6 -0.620 6.449 -3.203 1.00 73.20 N HETATM 67 CA DIV A 6 -1.575 7.482 -3.585 1.00 43.43 C HETATM 68 CB1 DIV A 6 -1.407 7.806 -5.066 1.00 52.51 C HETATM 69 CG1 DIV A 6 -1.357 6.584 -5.955 1.00 73.54 C HETATM 70 CB2 DIV A 6 -2.993 6.983 -3.331 1.00 53.44 C HETATM 71 C DIV A 6 -1.322 8.739 -2.758 1.00 70.43 C HETATM 72 O DIV A 6 -1.527 9.856 -3.230 1.00 2.21 O HETATM 0 HG13 DIV A 6 -0.515 5.956 -5.663 1.00 73.54 H new HETATM 0 HG12 DIV A 6 -2.284 6.020 -5.850 1.00 73.54 H new HETATM 0 HG11 DIV A 6 -1.236 6.894 -6.993 1.00 73.54 H new HETATM 0 HB23 DIV A 6 -3.174 6.085 -3.922 1.00 53.44 H new HETATM 0 HB22 DIV A 6 -3.113 6.751 -2.273 1.00 53.44 H new HETATM 0 HB21 DIV A 6 -3.707 7.755 -3.617 1.00 53.44 H new HETATM 0 HB12 DIV A 6 -2.232 8.443 -5.385 1.00 52.51 H new HETATM 0 HB11 DIV A 6 -0.490 8.380 -5.201 1.00 52.51 H new ATOM 82 N GLY A 7 -0.875 8.546 -1.521 1.00 14.54 N ATOM 83 CA GLY A 7 -0.602 9.673 -0.647 1.00 71.04 C ATOM 84 C GLY A 7 0.343 10.678 -1.276 1.00 74.00 C ATOM 85 O GLY A 7 0.230 11.881 -1.037 1.00 2.03 O ATOM 0 H GLY A 7 -0.697 7.630 -1.108 1.00 14.54 H new ATOM 0 HA2 GLY A 7 -1.539 10.169 -0.395 1.00 71.04 H new ATOM 0 HA3 GLY A 7 -0.172 9.309 0.286 1.00 71.04 H new ATOM 89 N LEU A 8 1.277 10.185 -2.081 1.00 45.40 N ATOM 90 CA LEU A 8 2.248 11.049 -2.745 1.00 73.02 C ATOM 91 C LEU A 8 1.612 11.775 -3.926 1.00 55.31 C ATOM 92 O LEU A 8 2.087 12.829 -4.349 1.00 22.41 O ATOM 93 CB LEU A 8 3.447 10.229 -3.223 1.00 23.34 C ATOM 94 CG LEU A 8 4.613 10.111 -2.240 1.00 62.43 C ATOM 95 CD1 LEU A 8 4.357 8.995 -1.239 1.00 72.33 C ATOM 96 CD2 LEU A 8 5.917 9.871 -2.987 1.00 24.42 C ATOM 0 H LEU A 8 1.383 9.192 -2.290 1.00 45.40 H new ATOM 0 HA LEU A 8 2.588 11.793 -2.024 1.00 73.02 H new ATOM 0 HB2 LEU A 8 3.101 9.225 -3.468 1.00 23.34 H new ATOM 0 HB3 LEU A 8 3.820 10.672 -4.147 1.00 23.34 H new ATOM 0 HG LEU A 8 4.698 11.050 -1.692 1.00 62.43 H new ATOM 0 HD11 LEU A 8 5.197 8.926 -0.548 1.00 72.33 H new ATOM 0 HD12 LEU A 8 3.445 9.209 -0.681 1.00 72.33 H new ATOM 0 HD13 LEU A 8 4.245 8.049 -1.769 1.00 72.33 H new ATOM 0 HD21 LEU A 8 6.736 9.790 -2.272 1.00 24.42 H new ATOM 0 HD22 LEU A 8 5.843 8.947 -3.561 1.00 24.42 H new ATOM 0 HD23 LEU A 8 6.107 10.704 -3.664 1.00 24.42 H new HETATM 108 N AIB A 9 0.532 11.206 -4.453 1.00 23.14 N HETATM 109 CA AIB A 9 -0.171 11.800 -5.583 1.00 44.32 C HETATM 110 C AIB A 9 -1.112 12.890 -5.081 1.00 22.13 C HETATM 111 O AIB A 9 -1.580 13.725 -5.854 1.00 62.33 O HETATM 112 CB1 AIB A 9 -0.977 10.724 -6.303 1.00 43.42 C HETATM 113 CB2 AIB A 9 0.842 12.408 -6.548 1.00 53.33 C HETATM 0 H AIB A 9 0.125 10.334 -4.115 1.00 23.14 H new HETATM 0 HB11 AIB A 9 -1.503 11.168 -7.148 1.00 43.42 H new HETATM 0 HB12 AIB A 9 -0.305 9.945 -6.663 1.00 43.42 H new HETATM 0 HB13 AIB A 9 -1.700 10.289 -5.614 1.00 43.42 H new HETATM 0 HB21 AIB A 9 0.317 12.853 -7.394 1.00 53.33 H new HETATM 0 HB22 AIB A 9 1.418 13.177 -6.034 1.00 53.33 H new HETATM 0 HB23 AIB A 9 1.515 11.629 -6.907 1.00 53.33 H new HETATM 121 N AIB A 10 -1.385 12.875 -3.780 1.00 41.31 N HETATM 122 CA AIB A 10 -2.271 13.862 -3.174 1.00 45.33 C HETATM 123 C AIB A 10 -1.719 15.262 -3.425 1.00 70.10 C HETATM 124 O AIB A 10 -2.401 16.138 -3.957 1.00 1.33 O HETATM 125 CB1 AIB A 10 -2.359 13.612 -1.672 1.00 42.25 C HETATM 126 CB2 AIB A 10 -3.660 13.745 -3.792 1.00 11.33 C HETATM 0 H AIB A 10 -1.006 12.191 -3.126 1.00 41.31 H new HETATM 0 HB11 AIB A 10 -3.021 14.350 -1.219 1.00 42.25 H new HETATM 0 HB12 AIB A 10 -2.753 12.612 -1.492 1.00 42.25 H new HETATM 0 HB13 AIB A 10 -1.366 13.696 -1.230 1.00 42.25 H new HETATM 0 HB21 AIB A 10 -4.323 14.482 -3.339 1.00 11.33 H new HETATM 0 HB22 AIB A 10 -3.597 13.924 -4.865 1.00 11.33 H new HETATM 0 HB23 AIB A 10 -4.055 12.745 -3.614 1.00 11.33 H new HETATM 134 N HYP A 11 -0.455 15.479 -3.034 1.00 25.22 N HETATM 135 CA HYP A 11 0.217 16.770 -3.207 1.00 10.45 C HETATM 136 C HYP A 11 0.187 17.250 -4.654 1.00 3.24 C HETATM 137 O HYP A 11 0.402 18.430 -4.930 1.00 13.24 O HETATM 138 CB HYP A 11 1.655 16.484 -2.767 1.00 41.05 C HETATM 139 CG HYP A 11 1.551 15.285 -1.889 1.00 44.30 C HETATM 140 CD HYP A 11 0.417 14.480 -2.393 1.00 63.22 C HETATM 141 OD1 HYP A 11 1.856 15.616 -0.528 1.00 42.14 O HETATM 0 HD23 HYP A 11 -0.096 13.959 -1.585 1.00 63.22 H new HETATM 0 HD22 HYP A 11 0.747 13.721 -3.102 1.00 63.22 H new HETATM 0 HG HYP A 11 2.316 14.509 -1.920 1.00 44.30 H new HETATM 0 HD1 HYP A 11 1.779 14.813 0.029 1.00 42.14 H new HETATM 0 HB3 HYP A 11 2.301 16.292 -3.624 1.00 41.05 H new HETATM 0 HB2 HYP A 11 2.081 17.332 -2.230 1.00 41.05 H new HETATM 0 HA HYP A 11 -0.268 17.562 -2.636 1.00 10.45 H new ATOM 149 N GLN A 12 -0.080 16.328 -5.573 1.00 1.03 N ATOM 150 CA GLN A 12 -0.137 16.658 -6.992 1.00 10.53 C ATOM 151 C GLN A 12 -1.540 17.102 -7.391 1.00 54.32 C ATOM 152 O GLN A 12 -1.734 17.709 -8.444 1.00 3.50 O ATOM 153 CB GLN A 12 0.290 15.455 -7.835 1.00 14.53 C ATOM 154 CG GLN A 12 1.796 15.260 -7.898 1.00 12.21 C ATOM 155 CD GLN A 12 2.481 16.285 -8.781 1.00 35.31 C ATOM 156 OE1 GLN A 12 2.727 16.038 -9.962 1.00 22.32 O ATOM 157 NE2 GLN A 12 2.792 17.444 -8.212 1.00 33.50 N ATOM 0 H GLN A 12 -0.260 15.347 -5.360 1.00 1.03 H new ATOM 0 HA GLN A 12 0.551 17.483 -7.176 1.00 10.53 H new ATOM 0 HB2 GLN A 12 -0.168 14.554 -7.426 1.00 14.53 H new ATOM 0 HB3 GLN A 12 -0.095 15.576 -8.848 1.00 14.53 H new ATOM 0 HG2 GLN A 12 2.209 15.320 -6.891 1.00 12.21 H new ATOM 0 HG3 GLN A 12 2.014 14.260 -8.273 1.00 12.21 H new ATOM 0 HE21 GLN A 12 2.569 17.606 -7.230 1.00 33.50 H new ATOM 0 HE22 GLN A 12 3.253 18.172 -8.757 1.00 33.50 H new HETATM 166 N DIV A 13 -2.517 16.795 -6.544 1.00 24.35 N HETATM 167 CA DIV A 13 -3.902 17.162 -6.809 1.00 35.33 C HETATM 168 CB1 DIV A 13 -4.347 16.547 -8.132 1.00 1.03 C HETATM 169 CG1 DIV A 13 -3.649 15.246 -8.464 1.00 12.32 C HETATM 170 CB2 DIV A 13 -4.790 16.642 -5.683 1.00 33.21 C HETATM 171 C DIV A 13 -4.020 18.680 -6.889 1.00 1.13 C HETATM 172 O DIV A 13 -4.570 19.235 -7.840 1.00 2.40 O HETATM 0 HG13 DIV A 13 -2.574 15.416 -8.531 1.00 12.32 H new HETATM 0 HG12 DIV A 13 -3.852 14.514 -7.682 1.00 12.32 H new HETATM 0 HG11 DIV A 13 -4.017 14.869 -9.418 1.00 12.32 H new HETATM 0 HB23 DIV A 13 -4.707 15.557 -5.625 1.00 33.21 H new HETATM 0 HB22 DIV A 13 -4.473 17.081 -4.737 1.00 33.21 H new HETATM 0 HB21 DIV A 13 -5.826 16.916 -5.881 1.00 33.21 H new HETATM 0 HB12 DIV A 13 -5.423 16.374 -8.098 1.00 1.03 H new HETATM 0 HB11 DIV A 13 -4.165 17.262 -8.934 1.00 1.03 H new HETATM 182 N HYP A 14 -3.491 19.370 -5.867 1.00 32.52 N HETATM 183 CA HYP A 14 -3.524 20.833 -5.799 1.00 2.54 C HETATM 184 C HYP A 14 -2.400 21.476 -6.604 1.00 1.50 C HETATM 185 O HYP A 14 -2.329 22.699 -6.721 1.00 42.42 O HETATM 186 CB HYP A 14 -3.345 21.123 -4.306 1.00 54.11 C HETATM 187 CG HYP A 14 -2.657 19.918 -3.766 1.00 24.40 C HETATM 188 CD HYP A 14 -2.820 18.773 -4.699 1.00 75.05 C HETATM 189 OD1 HYP A 14 -3.183 19.555 -2.484 1.00 34.14 O HETATM 0 HD23 HYP A 14 -3.419 17.977 -4.256 1.00 75.05 H new HETATM 0 HD22 HYP A 14 -1.859 18.336 -4.969 1.00 75.05 H new HETATM 0 HG HYP A 14 -1.600 20.160 -3.658 1.00 24.40 H new HETATM 0 HD1 HYP A 14 -2.716 18.760 -2.152 1.00 34.14 H new HETATM 0 HB3 HYP A 14 -2.751 22.023 -4.146 1.00 54.11 H new HETATM 0 HB2 HYP A 14 -4.305 21.283 -3.816 1.00 54.11 H new HETATM 0 HA HYP A 14 -4.444 21.240 -6.219 1.00 2.54 H new HETATM 197 N AIB A 15 -1.524 20.644 -7.158 1.00 0.34 N HETATM 198 CA AIB A 15 -0.404 21.132 -7.953 1.00 4.54 C HETATM 199 C AIB A 15 -0.927 22.015 -9.081 1.00 72.51 C HETATM 200 O AIB A 15 -0.550 23.179 -9.218 1.00 72.51 O HETATM 201 CB1 AIB A 15 0.355 19.948 -8.543 1.00 12.40 C HETATM 202 CB2 AIB A 15 0.534 21.945 -7.065 1.00 55.03 C HETATM 0 H AIB A 15 -1.569 19.629 -7.071 1.00 0.34 H new HETATM 0 HB11 AIB A 15 1.193 20.313 -9.138 1.00 12.40 H new HETATM 0 HB12 AIB A 15 0.730 19.318 -7.737 1.00 12.40 H new HETATM 0 HB13 AIB A 15 -0.314 19.366 -9.177 1.00 12.40 H new HETATM 0 HB21 AIB A 15 1.372 22.310 -7.659 1.00 55.03 H new HETATM 0 HB22 AIB A 15 -0.008 22.791 -6.643 1.00 55.03 H new HETATM 0 HB23 AIB A 15 0.909 21.315 -6.258 1.00 55.03 H new ATOM 210 N PRO A 16 -1.817 21.449 -9.910 1.00 54.21 N ATOM 211 CA PRO A 16 -2.412 22.167 -11.041 1.00 74.14 C ATOM 212 C PRO A 16 -3.457 23.185 -10.597 1.00 43.41 C ATOM 213 O PRO A 16 -3.919 24.003 -11.393 1.00 75.43 O ATOM 214 CB PRO A 16 -3.067 21.054 -11.863 1.00 61.40 C ATOM 215 CG PRO A 16 -3.350 19.972 -10.878 1.00 51.31 C ATOM 216 CD PRO A 16 -2.312 20.066 -9.807 1.00 1.15 C ATOM 0 HA PRO A 16 -1.670 22.744 -11.593 1.00 74.14 H new ATOM 0 HB2 PRO A 16 -3.982 21.402 -12.343 1.00 61.40 H new ATOM 0 HB3 PRO A 16 -2.405 20.705 -12.655 1.00 61.40 H new ATOM 0 HG2 PRO A 16 -4.349 20.087 -10.457 1.00 51.31 H new ATOM 0 HG3 PRO A 16 -3.318 18.995 -11.360 1.00 51.31 H new ATOM 0 HD2 PRO A 16 -2.735 19.866 -8.823 1.00 1.15 H new ATOM 0 HD3 PRO A 16 -1.511 19.343 -9.963 1.00 1.15 H new HETATM 224 N PHL A 17 -3.824 23.131 -9.321 1.00 42.41 N HETATM 225 CA PHL A 17 -4.814 24.049 -8.771 1.00 53.40 C HETATM 226 C PHL A 17 -4.204 24.912 -7.670 1.00 52.23 C HETATM 227 O PHL A 17 -2.806 25.126 -7.899 1.00 23.42 O HETATM 228 CB PHL A 17 -6.011 23.272 -8.220 1.00 73.53 C HETATM 229 CG PHL A 17 -7.042 22.940 -9.262 1.00 5.20 C HETATM 230 CD1 PHL A 17 -8.270 23.581 -9.269 1.00 1.01 C HETATM 231 CD2 PHL A 17 -6.782 21.987 -10.234 1.00 4.51 C HETATM 232 CE1 PHL A 17 -9.220 23.279 -10.226 1.00 70.22 C HETATM 233 CE2 PHL A 17 -7.728 21.681 -11.194 1.00 5.51 C HETATM 234 CZ PHL A 17 -8.949 22.327 -11.189 1.00 63.14 C HETATM 0 HZ PHL A 17 -9.697 22.086 -11.944 1.00 63.14 H new HETATM 0 HO PHL A 17 -2.295 24.376 -7.529 1.00 23.42 H new HETATM 0 HE2 PHL A 17 -7.511 20.931 -11.954 1.00 5.51 H new HETATM 0 HE1 PHL A 17 -10.182 23.792 -10.221 1.00 70.22 H new HETATM 0 HD2 PHL A 17 -5.821 21.473 -10.241 1.00 4.51 H new HETATM 0 HD1 PHL A 17 -8.490 24.333 -8.511 1.00 1.01 H new HETATM 0 HC2 PHL A 17 -4.720 25.871 -7.627 1.00 52.23 H new HETATM 0 HC1 PHL A 17 -4.348 24.429 -6.703 1.00 52.23 H new HETATM 0 HB3 PHL A 17 -5.655 22.348 -7.765 1.00 73.53 H new HETATM 0 HB2 PHL A 17 -6.481 23.857 -7.429 1.00 73.53 H new HETATM 0 HA PHL A 17 -5.152 24.702 -9.575 1.00 53.40 H new TER 247 PHL A 17