USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, 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 Single : A 11 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.294 X(o=-0.29,f=-0.25) USER MOD Single : A 14 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 17 PHL O : rot 105:sc= 1.03 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.496 0.934 -2.248 1.00 13.41 C HETATM 2 O ACE A 1 1.778 2.132 -2.224 1.00 4.54 O HETATM 3 CH3 ACE A 1 2.095 -0.022 -1.236 1.00 72.22 C HETATM 0 H1 ACE A 1 1.296 -0.490 -0.661 1.00 72.22 H new HETATM 0 H2 ACE A 1 2.667 -0.791 -1.756 1.00 72.22 H new HETATM 0 H3 ACE A 1 2.753 0.527 -0.563 1.00 72.22 H new ATOM 7 N PHE A 2 0.667 0.405 -3.142 1.00 13.14 N ATOM 8 CA PHE A 2 0.028 1.220 -4.169 1.00 20.14 C ATOM 9 C PHE A 2 -0.911 2.247 -3.542 1.00 62.12 C ATOM 10 O PHE A 2 -0.787 3.447 -3.786 1.00 24.35 O ATOM 11 CB PHE A 2 -0.747 0.332 -5.145 1.00 1.51 C ATOM 12 CG PHE A 2 -1.088 1.018 -6.437 1.00 14.43 C ATOM 13 CD1 PHE A 2 -0.144 1.137 -7.444 1.00 13.51 C ATOM 14 CD2 PHE A 2 -2.354 1.544 -6.644 1.00 64.42 C ATOM 15 CE1 PHE A 2 -0.456 1.769 -8.633 1.00 62.11 C ATOM 16 CE2 PHE A 2 -2.671 2.176 -7.832 1.00 31.23 C ATOM 17 CZ PHE A 2 -1.721 2.288 -8.828 1.00 31.42 C ATOM 0 H PHE A 2 0.422 -0.585 -3.176 1.00 13.14 H new ATOM 0 HA PHE A 2 0.808 1.752 -4.714 1.00 20.14 H new ATOM 0 HB2 PHE A 2 -0.157 -0.559 -5.360 1.00 1.51 H new ATOM 0 HB3 PHE A 2 -1.667 -0.003 -4.667 1.00 1.51 H new ATOM 0 HD1 PHE A 2 0.846 0.732 -7.298 1.00 13.51 H new ATOM 0 HD2 PHE A 2 -3.101 1.459 -5.869 1.00 64.42 H new ATOM 0 HE1 PHE A 2 0.289 1.857 -9.410 1.00 62.11 H new ATOM 0 HE2 PHE A 2 -3.661 2.582 -7.981 1.00 31.23 H new ATOM 0 HZ PHE A 2 -1.967 2.780 -9.757 1.00 31.42 H new HETATM 27 N AIB A 3 -1.850 1.766 -2.735 1.00 35.31 N HETATM 28 CA AIB A 3 -2.811 2.641 -2.074 1.00 31.32 C HETATM 29 C AIB A 3 -2.065 3.736 -1.319 1.00 54.21 C HETATM 30 O AIB A 3 -2.383 4.918 -1.447 1.00 42.22 O HETATM 31 CB1 AIB A 3 -3.649 1.827 -1.093 1.00 5.13 C HETATM 32 CB2 AIB A 3 -3.724 3.274 -3.118 1.00 53.22 C HETATM 0 H AIB A 3 -1.966 0.775 -2.523 1.00 35.31 H new HETATM 0 HB11 AIB A 3 -4.368 2.481 -0.599 1.00 5.13 H new HETATM 0 HB12 AIB A 3 -4.182 1.044 -1.632 1.00 5.13 H new HETATM 0 HB13 AIB A 3 -2.997 1.374 -0.346 1.00 5.13 H new HETATM 0 HB21 AIB A 3 -4.443 3.928 -2.624 1.00 53.22 H new HETATM 0 HB22 AIB A 3 -3.126 3.856 -3.820 1.00 53.22 H new HETATM 0 HB23 AIB A 3 -4.257 2.491 -3.658 1.00 53.22 H new HETATM 40 N AIB A 4 -1.072 3.335 -0.532 1.00 75.22 N HETATM 41 CA AIB A 4 -0.281 4.283 0.243 1.00 34.44 C HETATM 42 C AIB A 4 0.440 5.237 -0.703 1.00 34.12 C HETATM 43 O AIB A 4 0.577 6.426 -0.415 1.00 60.53 O HETATM 44 CB1 AIB A 4 0.744 3.524 1.080 1.00 41.44 C HETATM 45 CB2 AIB A 4 -1.200 5.078 1.165 1.00 75.14 C HETATM 0 H AIB A 4 -0.796 2.360 -0.414 1.00 75.22 H new HETATM 0 HB11 AIB A 4 1.336 4.232 1.660 1.00 41.44 H new HETATM 0 HB12 AIB A 4 0.228 2.842 1.756 1.00 41.44 H new HETATM 0 HB13 AIB A 4 1.401 2.955 0.422 1.00 41.44 H new HETATM 0 HB21 AIB A 4 -0.609 5.787 1.745 1.00 75.14 H new HETATM 0 HB22 AIB A 4 -1.934 5.620 0.568 1.00 75.14 H new HETATM 0 HB23 AIB A 4 -1.715 4.396 1.842 1.00 75.14 H new HETATM 53 N AIB A 5 0.898 4.708 -1.832 1.00 64.14 N HETATM 54 CA AIB A 5 1.605 5.513 -2.821 1.00 65.11 C HETATM 55 C AIB A 5 0.739 6.702 -3.222 1.00 72.25 C HETATM 56 O AIB A 5 1.250 7.774 -3.544 1.00 14.33 O HETATM 57 CB1 AIB A 5 1.902 4.662 -4.051 1.00 64.22 C HETATM 58 CB2 AIB A 5 2.915 6.017 -2.224 1.00 11.04 C HETATM 0 H AIB A 5 0.792 3.726 -2.085 1.00 64.14 H new HETATM 0 HB11 AIB A 5 2.431 5.263 -4.791 1.00 64.22 H new HETATM 0 HB12 AIB A 5 2.522 3.812 -3.765 1.00 64.22 H new HETATM 0 HB13 AIB A 5 0.966 4.301 -4.478 1.00 64.22 H new HETATM 0 HB21 AIB A 5 3.444 6.619 -2.963 1.00 11.04 H new HETATM 0 HB22 AIB A 5 2.704 6.625 -1.345 1.00 11.04 H new HETATM 0 HB23 AIB A 5 3.535 5.167 -1.937 1.00 11.04 H new HETATM 66 N DIV A 6 -0.575 6.504 -3.202 1.00 31.54 N HETATM 67 CA DIV A 6 -1.513 7.560 -3.563 1.00 61.55 C HETATM 68 CB1 DIV A 6 -1.385 7.865 -5.052 1.00 60.12 C HETATM 69 CG1 DIV A 6 -1.396 6.633 -5.930 1.00 34.41 C HETATM 70 CB2 DIV A 6 -2.936 7.102 -3.259 1.00 4.32 C HETATM 71 C DIV A 6 -1.199 8.816 -2.758 1.00 72.10 C HETATM 72 O DIV A 6 -1.383 9.934 -3.236 1.00 55.33 O HETATM 0 HG13 DIV A 6 -0.562 5.986 -5.659 1.00 34.41 H new HETATM 0 HG12 DIV A 6 -2.333 6.094 -5.790 1.00 34.41 H new HETATM 0 HG11 DIV A 6 -1.301 6.930 -6.975 1.00 34.41 H new HETATM 0 HB23 DIV A 6 -3.160 6.204 -3.835 1.00 4.32 H new HETATM 0 HB22 DIV A 6 -3.028 6.883 -2.195 1.00 4.32 H new HETATM 0 HB21 DIV A 6 -3.638 7.891 -3.529 1.00 4.32 H new HETATM 0 HB12 DIV A 6 -2.203 8.520 -5.351 1.00 60.12 H new HETATM 0 HB11 DIV A 6 -0.459 8.413 -5.223 1.00 60.12 H new ATOM 82 N GLY A 7 -0.724 8.623 -1.531 1.00 42.23 N ATOM 83 CA GLY A 7 -0.392 9.750 -0.679 1.00 32.12 C ATOM 84 C GLY A 7 0.546 10.731 -1.353 1.00 64.32 C ATOM 85 O GLY A 7 0.457 11.939 -1.133 1.00 14.32 O ATOM 0 H GLY A 7 -0.563 7.707 -1.112 1.00 42.23 H new ATOM 0 HA2 GLY A 7 -1.308 10.267 -0.392 1.00 32.12 H new ATOM 0 HA3 GLY A 7 0.068 9.384 0.239 1.00 32.12 H new ATOM 89 N LEU A 8 1.451 10.211 -2.176 1.00 54.31 N ATOM 90 CA LEU A 8 2.412 11.050 -2.884 1.00 73.33 C ATOM 91 C LEU A 8 1.745 11.782 -4.044 1.00 53.11 C ATOM 92 O LEU A 8 2.198 12.848 -4.461 1.00 35.13 O ATOM 93 CB LEU A 8 3.574 10.201 -3.403 1.00 31.11 C ATOM 94 CG LEU A 8 4.319 9.372 -2.356 1.00 44.31 C ATOM 95 CD1 LEU A 8 5.682 8.949 -2.882 1.00 2.32 C ATOM 96 CD2 LEU A 8 4.466 10.157 -1.060 1.00 75.33 C ATOM 0 H LEU A 8 1.539 9.213 -2.369 1.00 54.31 H new ATOM 0 HA LEU A 8 2.796 11.791 -2.183 1.00 73.33 H new ATOM 0 HB2 LEU A 8 3.191 9.525 -4.167 1.00 31.11 H new ATOM 0 HB3 LEU A 8 4.290 10.861 -3.892 1.00 31.11 H new ATOM 0 HG LEU A 8 3.737 8.474 -2.150 1.00 44.31 H new ATOM 0 HD11 LEU A 8 6.198 8.360 -2.124 1.00 2.32 H new ATOM 0 HD12 LEU A 8 5.554 8.349 -3.783 1.00 2.32 H new ATOM 0 HD13 LEU A 8 6.272 9.835 -3.117 1.00 2.32 H new ATOM 0 HD21 LEU A 8 4.998 9.552 -0.326 1.00 75.33 H new ATOM 0 HD22 LEU A 8 5.026 11.072 -1.251 1.00 75.33 H new ATOM 0 HD23 LEU A 8 3.479 10.410 -0.674 1.00 75.33 H new HETATM 108 N AIB A 9 0.665 11.204 -4.560 1.00 30.22 N HETATM 109 CA AIB A 9 -0.066 11.803 -5.670 1.00 61.30 C HETATM 110 C AIB A 9 -1.014 12.872 -5.137 1.00 21.22 C HETATM 111 O AIB A 9 -1.510 13.707 -5.892 1.00 11.54 O HETATM 112 CB1 AIB A 9 -0.869 10.725 -6.390 1.00 60.24 C HETATM 113 CB2 AIB A 9 0.921 12.438 -6.644 1.00 55.12 C HETATM 0 H AIB A 9 0.277 10.321 -4.227 1.00 30.22 H new HETATM 0 HB11 AIB A 9 -1.416 11.172 -7.220 1.00 60.24 H new HETATM 0 HB12 AIB A 9 -0.192 9.961 -6.771 1.00 60.24 H new HETATM 0 HB13 AIB A 9 -1.574 10.271 -5.694 1.00 60.24 H new HETATM 0 HB21 AIB A 9 0.375 12.886 -7.474 1.00 55.12 H new HETATM 0 HB22 AIB A 9 1.495 13.208 -6.129 1.00 55.12 H new HETATM 0 HB23 AIB A 9 1.599 11.674 -7.025 1.00 55.12 H new HETATM 121 N AIB A 10 -1.261 12.839 -3.831 1.00 63.34 N HETATM 122 CA AIB A 10 -2.149 13.805 -3.197 1.00 73.11 C HETATM 123 C AIB A 10 -1.624 15.216 -3.442 1.00 31.41 C HETATM 124 O AIB A 10 -2.329 16.087 -3.951 1.00 10.21 O HETATM 125 CB1 AIB A 10 -2.205 13.536 -1.697 1.00 3.21 C HETATM 126 CB2 AIB A 10 -3.549 13.674 -3.789 1.00 64.41 C HETATM 0 H AIB A 10 -0.858 12.153 -3.192 1.00 63.34 H new HETATM 0 HB11 AIB A 10 -2.869 14.258 -1.222 1.00 3.21 H new HETATM 0 HB12 AIB A 10 -2.581 12.528 -1.522 1.00 3.21 H new HETATM 0 HB13 AIB A 10 -1.205 13.629 -1.273 1.00 3.21 H new HETATM 0 HB21 AIB A 10 -4.214 14.396 -3.315 1.00 64.41 H new HETATM 0 HB22 AIB A 10 -3.510 13.866 -4.861 1.00 64.41 H new HETATM 0 HB23 AIB A 10 -3.925 12.666 -3.614 1.00 64.41 H new HETATM 134 N HYP A 11 -0.356 15.448 -3.072 1.00 30.25 N HETATM 135 CA HYP A 11 0.292 16.752 -3.242 1.00 23.53 C HETATM 136 C HYP A 11 0.228 17.247 -4.682 1.00 64.05 C HETATM 137 O HYP A 11 0.420 18.433 -4.949 1.00 14.12 O HETATM 138 CB HYP A 11 1.743 16.483 -2.833 1.00 34.45 C HETATM 139 CG HYP A 11 1.674 15.273 -1.966 1.00 74.53 C HETATM 140 CD HYP A 11 0.543 14.455 -2.459 1.00 13.45 C HETATM 141 OD1 HYP A 11 1.953 15.601 -0.600 1.00 34.03 O HETATM 0 HD23 HYP A 11 0.053 13.917 -1.648 1.00 13.45 H new HETATM 0 HD22 HYP A 11 0.872 13.710 -3.183 1.00 13.45 H new HETATM 0 HG HYP A 11 2.469 14.530 -2.025 1.00 74.53 H new HETATM 0 HD1 HYP A 11 1.900 14.791 -0.052 1.00 34.03 H new HETATM 0 HB3 HYP A 11 2.374 16.310 -3.704 1.00 34.45 H new HETATM 0 HB2 HYP A 11 2.167 17.331 -2.296 1.00 34.45 H new HETATM 0 HA HYP A 11 -0.194 17.529 -2.652 1.00 23.53 H new ATOM 149 N GLN A 12 -0.042 16.331 -5.607 1.00 1.11 N ATOM 150 CA GLN A 12 -0.130 16.676 -7.021 1.00 14.52 C ATOM 151 C GLN A 12 -1.547 17.103 -7.389 1.00 55.50 C ATOM 152 O GLN A 12 -1.769 17.720 -8.431 1.00 34.41 O ATOM 153 CB GLN A 12 0.298 15.490 -7.885 1.00 62.42 C ATOM 154 CG GLN A 12 1.806 15.318 -7.978 1.00 73.25 C ATOM 155 CD GLN A 12 2.503 16.558 -8.502 1.00 61.33 C ATOM 156 OE1 GLN A 12 2.536 16.802 -9.709 1.00 5.43 O ATOM 157 NE2 GLN A 12 3.065 17.349 -7.596 1.00 30.22 N ATOM 0 H GLN A 12 -0.203 15.345 -5.403 1.00 1.11 H new ATOM 0 HA GLN A 12 0.543 17.513 -7.207 1.00 14.52 H new ATOM 0 HB2 GLN A 12 -0.139 14.578 -7.478 1.00 62.42 H new ATOM 0 HB3 GLN A 12 -0.107 15.617 -8.889 1.00 62.42 H new ATOM 0 HG2 GLN A 12 2.201 15.073 -6.992 1.00 73.25 H new ATOM 0 HG3 GLN A 12 2.032 14.475 -8.631 1.00 73.25 H new ATOM 0 HE21 GLN A 12 3.013 17.108 -6.606 1.00 30.22 H new ATOM 0 HE22 GLN A 12 3.548 18.198 -7.890 1.00 30.22 H new HETATM 166 N DIV A 13 -2.503 16.771 -6.527 1.00 51.42 N HETATM 167 CA DIV A 13 -3.899 17.120 -6.762 1.00 40.34 C HETATM 168 CB1 DIV A 13 -4.359 16.514 -8.084 1.00 44.33 C HETATM 169 CG1 DIV A 13 -3.648 15.228 -8.445 1.00 3.33 C HETATM 170 CB2 DIV A 13 -4.758 16.574 -5.627 1.00 22.12 C HETATM 171 C DIV A 13 -4.041 18.638 -6.822 1.00 64.52 C HETATM 172 O DIV A 13 -4.616 19.195 -7.757 1.00 13.54 O HETATM 0 HG13 DIV A 13 -2.578 15.416 -8.530 1.00 3.33 H new HETATM 0 HG12 DIV A 13 -3.826 14.484 -7.669 1.00 3.33 H new HETATM 0 HG11 DIV A 13 -4.028 14.857 -9.397 1.00 3.33 H new HETATM 0 HB23 DIV A 13 -4.657 15.490 -5.584 1.00 22.12 H new HETATM 0 HB22 DIV A 13 -4.430 17.007 -4.682 1.00 22.12 H new HETATM 0 HB21 DIV A 13 -5.802 16.835 -5.803 1.00 22.12 H new HETATM 0 HB12 DIV A 13 -5.431 16.324 -8.033 1.00 44.33 H new HETATM 0 HB11 DIV A 13 -4.202 17.241 -8.881 1.00 44.33 H new HETATM 182 N HYP A 14 -3.504 19.323 -5.802 1.00 23.01 N HETATM 183 CA HYP A 14 -3.557 20.785 -5.716 1.00 0.43 C HETATM 184 C HYP A 14 -2.458 21.455 -6.533 1.00 63.25 C HETATM 185 O HYP A 14 -2.407 22.680 -6.637 1.00 25.05 O HETATM 186 CB HYP A 14 -3.356 21.060 -4.223 1.00 41.33 C HETATM 187 CG HYP A 14 -2.640 19.859 -3.710 1.00 45.11 C HETATM 188 CD HYP A 14 -2.803 18.723 -4.654 1.00 43.22 C HETATM 189 OD1 HYP A 14 -3.212 19.406 -2.477 1.00 73.32 O HETATM 0 HD23 HYP A 14 -3.382 17.913 -4.210 1.00 43.22 H new HETATM 0 HD22 HYP A 14 -1.840 18.304 -4.947 1.00 43.22 H new HETATM 0 HG HYP A 14 -1.597 20.148 -3.584 1.00 45.11 H new HETATM 0 HD1 HYP A 14 -2.726 18.616 -2.162 1.00 73.32 H new HETATM 0 HB3 HYP A 14 -2.773 21.967 -4.062 1.00 41.33 H new HETATM 0 HB2 HYP A 14 -4.310 21.200 -3.714 1.00 41.33 H new HETATM 0 HA HYP A 14 -4.490 21.183 -6.115 1.00 0.43 H new HETATM 197 N AIB A 15 -1.580 20.643 -7.114 1.00 32.55 N HETATM 198 CA AIB A 15 -0.482 21.157 -7.923 1.00 20.12 C HETATM 199 C AIB A 15 -1.039 22.044 -9.031 1.00 73.21 C HETATM 200 O AIB A 15 -0.683 23.215 -9.161 1.00 65.01 O HETATM 201 CB1 AIB A 15 0.283 19.991 -8.541 1.00 3.53 C HETATM 202 CB2 AIB A 15 0.459 21.973 -7.043 1.00 12.41 C HETATM 0 H AIB A 15 -1.608 19.626 -7.039 1.00 32.55 H new HETATM 0 HB11 AIB A 15 1.104 20.375 -9.146 1.00 3.53 H new HETATM 0 HB12 AIB A 15 0.681 19.357 -7.749 1.00 3.53 H new HETATM 0 HB13 AIB A 15 -0.389 19.407 -9.170 1.00 3.53 H new HETATM 0 HB21 AIB A 15 1.280 22.358 -7.647 1.00 12.41 H new HETATM 0 HB22 AIB A 15 -0.087 22.806 -6.601 1.00 12.41 H new HETATM 0 HB23 AIB A 15 0.857 21.339 -6.251 1.00 12.41 H new ATOM 210 N PRO A 16 -1.936 21.475 -9.851 1.00 22.45 N ATOM 211 CA PRO A 16 -2.562 22.196 -10.962 1.00 51.13 C ATOM 212 C PRO A 16 -3.615 23.192 -10.487 1.00 63.04 C ATOM 213 O PRO A 16 -4.107 24.009 -11.266 1.00 4.21 O ATOM 214 CB PRO A 16 -3.213 21.082 -11.786 1.00 40.32 C ATOM 215 CG PRO A 16 -3.462 19.985 -10.810 1.00 10.02 C ATOM 216 CD PRO A 16 -2.407 20.083 -9.754 1.00 75.04 C ATOM 0 HA PRO A 16 -1.839 22.791 -11.520 1.00 51.13 H new ATOM 0 HB2 PRO A 16 -4.141 21.421 -12.246 1.00 40.32 H new ATOM 0 HB3 PRO A 16 -2.559 20.753 -12.593 1.00 40.32 H new ATOM 0 HG2 PRO A 16 -4.455 20.079 -10.371 1.00 10.02 H new ATOM 0 HG3 PRO A 16 -3.422 19.014 -11.304 1.00 10.02 H new ATOM 0 HD2 PRO A 16 -2.810 19.866 -8.765 1.00 75.04 H new ATOM 0 HD3 PRO A 16 -1.598 19.374 -9.931 1.00 75.04 H new HETATM 224 N PHL A 17 -3.956 23.119 -9.205 1.00 71.42 N HETATM 225 CA PHL A 17 -4.951 24.014 -8.627 1.00 32.14 C HETATM 226 C PHL A 17 -4.440 24.629 -7.327 1.00 65.13 C HETATM 227 O PHL A 17 -4.723 23.779 -6.209 1.00 11.33 O HETATM 228 CB PHL A 17 -6.257 23.260 -8.367 1.00 72.25 C HETATM 229 CG PHL A 17 -7.030 22.952 -9.618 1.00 61.01 C HETATM 230 CD1 PHL A 17 -7.821 23.920 -10.216 1.00 3.13 C HETATM 231 CD2 PHL A 17 -6.966 21.694 -10.196 1.00 1.22 C HETATM 232 CE1 PHL A 17 -8.533 23.640 -11.367 1.00 2.22 C HETATM 233 CE2 PHL A 17 -7.675 21.409 -11.347 1.00 73.30 C HETATM 234 CZ PHL A 17 -8.461 22.382 -11.933 1.00 3.45 C HETATM 0 HZ PHL A 17 -9.023 22.158 -12.840 1.00 3.45 H new HETATM 0 HO PHL A 17 -3.899 23.336 -5.918 1.00 11.33 H new HETATM 0 HE2 PHL A 17 -7.614 20.416 -11.793 1.00 73.30 H new HETATM 0 HE1 PHL A 17 -9.151 24.411 -11.828 1.00 2.22 H new HETATM 0 HD2 PHL A 17 -6.349 20.921 -9.737 1.00 1.22 H new HETATM 0 HD1 PHL A 17 -7.882 24.914 -9.773 1.00 3.13 H new HETATM 0 HC2 PHL A 17 -3.365 24.796 -7.398 1.00 65.13 H new HETATM 0 HC1 PHL A 17 -4.905 25.603 -7.174 1.00 65.13 H new HETATM 0 HB3 PHL A 17 -6.032 22.327 -7.849 1.00 72.25 H new HETATM 0 HB2 PHL A 17 -6.883 23.852 -7.699 1.00 72.25 H new HETATM 0 HA PHL A 17 -5.138 24.817 -9.340 1.00 32.14 H new HETATM 0 H PHL A 17 -3.061 22.980 -8.736 1.00 71.42 H new TER 247 PHL A 17