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= -0.229 X(o=-0.23,f=-0.23) 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 1.489 0.959 -2.268 1.00 33.53 C HETATM 2 O ACE A 1 1.765 2.158 -2.233 1.00 64.35 O HETATM 3 CH3 ACE A 1 2.071 0.001 -1.247 1.00 45.03 C HETATM 0 H1 ACE A 1 1.262 -0.473 -0.691 1.00 45.03 H new HETATM 0 H2 ACE A 1 2.657 -0.763 -1.758 1.00 45.03 H new HETATM 0 H3 ACE A 1 2.713 0.550 -0.557 1.00 45.03 H new ATOM 7 N PHE A 2 0.680 0.429 -3.180 1.00 24.32 N ATOM 8 CA PHE A 2 0.059 1.244 -4.217 1.00 1.32 C ATOM 9 C PHE A 2 -0.896 2.265 -3.606 1.00 14.30 C ATOM 10 O PHE A 2 -0.772 3.467 -3.843 1.00 31.53 O ATOM 11 CB PHE A 2 -0.692 0.357 -5.211 1.00 75.03 C ATOM 12 CG PHE A 2 -1.011 1.046 -6.507 1.00 71.14 C ATOM 13 CD1 PHE A 2 -2.041 1.970 -6.581 1.00 61.22 C ATOM 14 CD2 PHE A 2 -0.281 0.769 -7.652 1.00 71.00 C ATOM 15 CE1 PHE A 2 -2.337 2.606 -7.772 1.00 64.13 C ATOM 16 CE2 PHE A 2 -0.572 1.402 -8.846 1.00 2.13 C ATOM 17 CZ PHE A 2 -1.602 2.321 -8.906 1.00 64.32 C ATOM 0 H PHE A 2 0.439 -0.561 -3.222 1.00 24.32 H new ATOM 0 HA PHE A 2 0.848 1.780 -4.744 1.00 1.32 H new ATOM 0 HB2 PHE A 2 -0.094 -0.530 -5.418 1.00 75.03 H new ATOM 0 HB3 PHE A 2 -1.620 0.016 -4.752 1.00 75.03 H new ATOM 0 HD1 PHE A 2 -2.619 2.196 -5.697 1.00 61.22 H new ATOM 0 HD2 PHE A 2 0.524 0.051 -7.611 1.00 71.00 H new ATOM 0 HE1 PHE A 2 -3.142 3.325 -7.816 1.00 64.13 H new ATOM 0 HE2 PHE A 2 0.005 1.178 -9.731 1.00 2.13 H new ATOM 0 HZ PHE A 2 -1.832 2.816 -9.838 1.00 64.32 H new HETATM 27 N AIB A 3 -1.850 1.778 -2.819 1.00 71.34 N HETATM 28 CA AIB A 3 -2.827 2.647 -2.175 1.00 34.41 C HETATM 29 C AIB A 3 -2.102 3.743 -1.402 1.00 65.30 C HETATM 30 O AIB A 3 -2.421 4.924 -1.533 1.00 32.21 O HETATM 31 CB1 AIB A 3 -3.681 1.826 -1.213 1.00 42.42 C HETATM 32 CB2 AIB A 3 -3.722 3.280 -3.235 1.00 73.52 C HETATM 0 H AIB A 3 -1.967 0.786 -2.612 1.00 71.34 H new HETATM 0 HB11 AIB A 3 -4.412 2.475 -0.731 1.00 42.42 H new HETATM 0 HB12 AIB A 3 -4.200 1.042 -1.765 1.00 42.42 H new HETATM 0 HB13 AIB A 3 -3.042 1.373 -0.455 1.00 42.42 H new HETATM 0 HB21 AIB A 3 -4.453 3.930 -2.753 1.00 73.52 H new HETATM 0 HB22 AIB A 3 -3.113 3.866 -3.923 1.00 73.52 H new HETATM 0 HB23 AIB A 3 -4.241 2.497 -3.787 1.00 73.52 H new HETATM 40 N AIB A 4 -1.123 3.343 -0.597 1.00 21.15 N HETATM 41 CA AIB A 4 -0.351 4.291 0.198 1.00 55.54 C HETATM 42 C AIB A 4 0.384 5.252 -0.731 1.00 62.30 C HETATM 43 O AIB A 4 0.511 6.440 -0.437 1.00 51.02 O HETATM 44 CB1 AIB A 4 0.660 3.535 1.052 1.00 63.23 C HETATM 45 CB2 AIB A 4 -1.292 5.080 1.103 1.00 51.03 C HETATM 0 H AIB A 4 -0.846 2.369 -0.478 1.00 21.15 H new HETATM 0 HB11 AIB A 4 1.237 4.244 1.646 1.00 63.23 H new HETATM 0 HB12 AIB A 4 0.134 2.848 1.716 1.00 63.23 H new HETATM 0 HB13 AIB A 4 1.333 2.971 0.406 1.00 63.23 H new HETATM 0 HB21 AIB A 4 -0.716 5.789 1.698 1.00 51.03 H new HETATM 0 HB22 AIB A 4 -2.015 5.622 0.493 1.00 51.03 H new HETATM 0 HB23 AIB A 4 -1.819 4.394 1.766 1.00 51.03 H new HETATM 53 N AIB A 5 0.868 4.728 -1.853 1.00 15.31 N HETATM 54 CA AIB A 5 1.591 5.539 -2.825 1.00 12.42 C HETATM 55 C AIB A 5 0.728 6.726 -3.239 1.00 55.24 C HETATM 56 O AIB A 5 1.240 7.802 -3.547 1.00 22.23 O HETATM 57 CB1 AIB A 5 1.915 4.694 -4.052 1.00 24.44 C HETATM 58 CB2 AIB A 5 2.886 6.047 -2.200 1.00 22.31 C HETATM 0 H AIB A 5 0.772 3.746 -2.111 1.00 15.31 H new HETATM 0 HB11 AIB A 5 2.456 5.300 -4.779 1.00 24.44 H new HETATM 0 HB12 AIB A 5 2.532 3.845 -3.757 1.00 24.44 H new HETATM 0 HB13 AIB A 5 0.989 4.331 -4.499 1.00 24.44 H new HETATM 0 HB21 AIB A 5 3.427 6.653 -2.926 1.00 22.31 H new HETATM 0 HB22 AIB A 5 2.654 6.652 -1.323 1.00 22.31 H new HETATM 0 HB23 AIB A 5 3.504 5.199 -1.903 1.00 22.31 H new HETATM 66 N DIV A 6 -0.586 6.523 -3.246 1.00 22.45 N HETATM 67 CA DIV A 6 -1.520 7.576 -3.622 1.00 55.14 C HETATM 68 CB1 DIV A 6 -1.364 7.887 -5.107 1.00 73.13 C HETATM 69 CG1 DIV A 6 -1.353 6.657 -5.989 1.00 42.50 C HETATM 70 CB2 DIV A 6 -2.947 7.112 -3.347 1.00 50.25 C HETATM 71 C DIV A 6 -1.228 8.831 -2.807 1.00 22.02 C HETATM 72 O DIV A 6 -1.406 9.950 -3.285 1.00 55.22 O HETATM 0 HG13 DIV A 6 -0.522 6.012 -5.704 1.00 42.50 H new HETATM 0 HG12 DIV A 6 -2.291 6.114 -5.868 1.00 42.50 H new HETATM 0 HG11 DIV A 6 -1.239 6.957 -7.031 1.00 42.50 H new HETATM 0 HB23 DIV A 6 -3.157 6.215 -3.930 1.00 50.25 H new HETATM 0 HB22 DIV A 6 -3.059 6.889 -2.286 1.00 50.25 H new HETATM 0 HB21 DIV A 6 -3.646 7.900 -3.628 1.00 50.25 H new HETATM 0 HB12 DIV A 6 -2.179 8.540 -5.420 1.00 73.13 H new HETATM 0 HB11 DIV A 6 -0.437 8.440 -5.258 1.00 73.13 H new ATOM 82 N GLY A 7 -0.777 8.636 -1.571 1.00 45.13 N ATOM 83 CA GLY A 7 -0.466 9.761 -0.709 1.00 14.22 C ATOM 84 C GLY A 7 0.482 10.748 -1.361 1.00 31.40 C ATOM 85 O GLY A 7 0.383 11.955 -1.139 1.00 3.15 O ATOM 0 H GLY A 7 -0.622 7.719 -1.152 1.00 45.13 H new ATOM 0 HA2 GLY A 7 -1.389 10.273 -0.439 1.00 14.22 H new ATOM 0 HA3 GLY A 7 -0.023 9.394 0.217 1.00 14.22 H new ATOM 89 N LEU A 8 1.404 10.234 -2.167 1.00 45.21 N ATOM 90 CA LEU A 8 2.377 11.078 -2.853 1.00 14.40 C ATOM 91 C LEU A 8 1.730 11.812 -4.024 1.00 5.23 C ATOM 92 O LEU A 8 2.188 12.881 -4.428 1.00 33.13 O ATOM 93 CB LEU A 8 3.552 10.236 -3.351 1.00 21.52 C ATOM 94 CG LEU A 8 4.280 9.407 -2.292 1.00 1.24 C ATOM 95 CD1 LEU A 8 5.654 8.990 -2.792 1.00 23.21 C ATOM 96 CD2 LEU A 8 4.399 10.189 -0.992 1.00 12.24 C ATOM 0 H LEU A 8 1.499 9.237 -2.362 1.00 45.21 H new ATOM 0 HA LEU A 8 2.745 11.818 -2.142 1.00 14.40 H new ATOM 0 HB2 LEU A 8 3.187 9.561 -4.125 1.00 21.52 H new ATOM 0 HB3 LEU A 8 4.275 10.901 -3.824 1.00 21.52 H new ATOM 0 HG LEU A 8 3.697 8.506 -2.100 1.00 1.24 H new ATOM 0 HD11 LEU A 8 6.157 8.401 -2.025 1.00 23.21 H new ATOM 0 HD12 LEU A 8 5.546 8.391 -3.696 1.00 23.21 H new ATOM 0 HD13 LEU A 8 6.246 9.878 -3.013 1.00 23.21 H new ATOM 0 HD21 LEU A 8 4.920 9.584 -0.250 1.00 12.24 H new ATOM 0 HD22 LEU A 8 4.959 11.107 -1.170 1.00 12.24 H new ATOM 0 HD23 LEU A 8 3.403 10.437 -0.624 1.00 12.24 H new HETATM 108 N AIB A 9 0.663 11.232 -4.563 1.00 24.22 N HETATM 109 CA AIB A 9 -0.047 11.832 -5.686 1.00 31.33 C HETATM 110 C AIB A 9 -1.009 12.896 -5.168 1.00 73.33 C HETATM 111 O AIB A 9 -1.493 13.732 -5.930 1.00 51.32 O HETATM 112 CB1 AIB A 9 -0.832 10.753 -6.425 1.00 43.34 C HETATM 113 CB2 AIB A 9 0.956 12.474 -6.638 1.00 24.51 C HETATM 0 H AIB A 9 0.271 10.347 -4.240 1.00 24.22 H new HETATM 0 HB11 AIB A 9 -1.363 11.201 -7.265 1.00 43.34 H new HETATM 0 HB12 AIB A 9 -0.145 9.992 -6.794 1.00 43.34 H new HETATM 0 HB13 AIB A 9 -1.550 10.295 -5.744 1.00 43.34 H new HETATM 0 HB21 AIB A 9 0.425 12.923 -7.478 1.00 24.51 H new HETATM 0 HB22 AIB A 9 1.517 13.245 -6.110 1.00 24.51 H new HETATM 0 HB23 AIB A 9 1.644 11.714 -7.008 1.00 24.51 H new HETATM 121 N AIB A 10 -1.282 12.857 -3.868 1.00 54.52 N HETATM 122 CA AIB A 10 -2.187 13.819 -3.249 1.00 20.40 C HETATM 123 C AIB A 10 -1.662 15.232 -3.479 1.00 22.25 C HETATM 124 O AIB A 10 -2.359 16.103 -3.999 1.00 34.31 O HETATM 125 CB1 AIB A 10 -2.272 13.545 -1.751 1.00 62.21 C HETATM 126 CB2 AIB A 10 -3.574 13.685 -3.870 1.00 24.55 C HETATM 0 H AIB A 10 -0.890 12.171 -3.223 1.00 54.52 H new HETATM 0 HB11 AIB A 10 -2.948 14.263 -1.287 1.00 62.21 H new HETATM 0 HB12 AIB A 10 -2.648 12.535 -1.587 1.00 62.21 H new HETATM 0 HB13 AIB A 10 -1.281 13.640 -1.307 1.00 62.21 H new HETATM 0 HB21 AIB A 10 -4.251 14.404 -3.408 1.00 24.55 H new HETATM 0 HB22 AIB A 10 -3.514 13.880 -4.941 1.00 24.55 H new HETATM 0 HB23 AIB A 10 -3.950 12.675 -3.706 1.00 24.55 H new HETATM 134 N HYP A 11 -0.402 15.467 -3.082 1.00 13.21 N HETATM 135 CA HYP A 11 0.245 16.774 -3.235 1.00 33.42 C HETATM 136 C HYP A 11 0.208 17.274 -4.675 1.00 22.41 C HETATM 137 O HYP A 11 0.401 18.461 -4.933 1.00 54.35 O HETATM 138 CB HYP A 11 1.687 16.508 -2.797 1.00 44.33 C HETATM 139 CG HYP A 11 1.605 15.295 -1.937 1.00 2.25 C HETATM 140 CD HYP A 11 0.487 14.476 -2.454 1.00 63.20 C HETATM 141 OD1 HYP A 11 1.876 15.617 -0.566 1.00 74.44 O HETATM 0 HD23 HYP A 11 -0.017 13.934 -1.654 1.00 63.20 H new HETATM 0 HD22 HYP A 11 0.832 13.733 -3.173 1.00 63.20 H new HETATM 0 HG HYP A 11 2.395 14.546 -1.982 1.00 2.25 H new HETATM 0 HD1 HYP A 11 1.815 14.805 -0.021 1.00 74.44 H new HETATM 0 HB3 HYP A 11 2.337 16.341 -3.656 1.00 44.33 H new HETATM 0 HB2 HYP A 11 2.096 17.356 -2.248 1.00 44.33 H new HETATM 0 HA HYP A 11 -0.256 17.548 -2.653 1.00 33.42 H new ATOM 149 N GLN A 12 -0.040 16.360 -5.608 1.00 31.24 N ATOM 150 CA GLN A 12 -0.101 16.710 -7.022 1.00 33.42 C ATOM 151 C GLN A 12 -1.512 17.133 -7.417 1.00 51.02 C ATOM 152 O GLN A 12 -1.715 17.752 -8.461 1.00 71.13 O ATOM 153 CB GLN A 12 0.349 15.527 -7.881 1.00 73.13 C ATOM 154 CG GLN A 12 1.858 15.361 -7.945 1.00 24.44 C ATOM 155 CD GLN A 12 2.557 16.583 -8.505 1.00 43.53 C ATOM 156 OE1 GLN A 12 2.433 16.895 -9.690 1.00 15.51 O ATOM 157 NE2 GLN A 12 3.298 17.284 -7.655 1.00 4.11 N ATOM 0 H GLN A 12 -0.202 15.373 -5.410 1.00 31.24 H new ATOM 0 HA GLN A 12 0.572 17.550 -7.192 1.00 33.42 H new ATOM 0 HB2 GLN A 12 -0.092 14.612 -7.485 1.00 73.13 H new ATOM 0 HB3 GLN A 12 -0.037 15.655 -8.892 1.00 73.13 H new ATOM 0 HG2 GLN A 12 2.240 15.156 -6.945 1.00 24.44 H new ATOM 0 HG3 GLN A 12 2.098 14.495 -8.562 1.00 24.44 H new ATOM 0 HE21 GLN A 12 3.373 16.990 -6.681 1.00 4.11 H new ATOM 0 HE22 GLN A 12 3.792 18.117 -7.976 1.00 4.11 H new HETATM 166 N DIV A 13 -2.484 16.795 -6.576 1.00 62.30 N HETATM 167 CA DIV A 13 -3.876 17.140 -6.838 1.00 62.42 C HETATM 168 CB1 DIV A 13 -4.307 16.536 -8.171 1.00 44.40 C HETATM 169 CG1 DIV A 13 -3.584 15.254 -8.521 1.00 72.00 C HETATM 170 CB2 DIV A 13 -4.755 16.587 -5.722 1.00 35.41 C HETATM 171 C DIV A 13 -4.021 18.657 -6.896 1.00 74.40 C HETATM 172 O DIV A 13 -4.580 19.216 -7.840 1.00 70.41 O HETATM 0 HG13 DIV A 13 -2.513 15.446 -8.584 1.00 72.00 H new HETATM 0 HG12 DIV A 13 -3.774 14.507 -7.750 1.00 72.00 H new HETATM 0 HG11 DIV A 13 -3.943 14.884 -9.481 1.00 72.00 H new HETATM 0 HB23 DIV A 13 -4.651 15.503 -5.680 1.00 35.41 H new HETATM 0 HB22 DIV A 13 -4.447 17.018 -4.769 1.00 35.41 H new HETATM 0 HB21 DIV A 13 -5.796 16.845 -5.917 1.00 35.41 H new HETATM 0 HB12 DIV A 13 -5.379 16.341 -8.142 1.00 44.40 H new HETATM 0 HB11 DIV A 13 -4.137 17.266 -8.962 1.00 44.40 H new HETATM 182 N HYP A 14 -3.508 19.341 -5.863 1.00 24.50 N HETATM 183 CA HYP A 14 -3.568 20.802 -5.773 1.00 44.52 C HETATM 184 C HYP A 14 -2.455 21.478 -6.567 1.00 4.22 C HETATM 185 O HYP A 14 -2.406 22.704 -6.666 1.00 32.22 O HETATM 186 CB HYP A 14 -3.397 21.073 -4.276 1.00 52.23 C HETATM 187 CG HYP A 14 -2.687 19.873 -3.753 1.00 21.03 C HETATM 188 CD HYP A 14 -2.828 18.739 -4.703 1.00 42.43 C HETATM 189 OD1 HYP A 14 -3.150 19.533 -2.440 1.00 24.32 O HETATM 0 HD23 HYP A 14 -3.413 17.926 -4.273 1.00 42.43 H new HETATM 0 HD22 HYP A 14 -1.859 18.323 -4.978 1.00 42.43 H new HETATM 0 HG HYP A 14 -1.625 20.104 -3.665 1.00 21.03 H new HETATM 0 HD1 HYP A 14 -2.670 18.741 -2.119 1.00 24.32 H new HETATM 0 HB3 HYP A 14 -2.821 21.981 -4.101 1.00 52.23 H new HETATM 0 HB2 HYP A 14 -4.361 21.208 -3.785 1.00 52.23 H new HETATM 0 HA HYP A 14 -4.495 21.198 -6.189 1.00 44.52 H new HETATM 197 N AIB A 15 -1.562 20.671 -7.131 1.00 33.10 N HETATM 198 CA AIB A 15 -0.450 21.192 -7.916 1.00 61.45 C HETATM 199 C AIB A 15 -0.988 22.080 -9.033 1.00 10.32 C HETATM 200 O AIB A 15 -0.633 23.253 -9.152 1.00 2.13 O HETATM 201 CB1 AIB A 15 0.331 20.031 -8.523 1.00 25.32 C HETATM 202 CB2 AIB A 15 0.470 22.008 -7.015 1.00 43.24 C HETATM 0 H AIB A 15 -1.587 19.654 -7.059 1.00 33.10 H new HETATM 0 HB11 AIB A 15 1.163 20.420 -9.110 1.00 25.32 H new HETATM 0 HB12 AIB A 15 0.716 19.395 -7.726 1.00 25.32 H new HETATM 0 HB13 AIB A 15 -0.327 19.447 -9.167 1.00 25.32 H new HETATM 0 HB21 AIB A 15 1.302 22.398 -7.602 1.00 43.24 H new HETATM 0 HB22 AIB A 15 -0.088 22.838 -6.581 1.00 43.24 H new HETATM 0 HB23 AIB A 15 0.855 21.373 -6.217 1.00 43.24 H new ATOM 210 N PRO A 16 -1.866 21.511 -9.872 1.00 20.11 N ATOM 211 CA PRO A 16 -2.472 22.234 -10.994 1.00 14.04 C ATOM 212 C PRO A 16 -3.537 23.226 -10.536 1.00 65.14 C ATOM 213 O PRO A 16 -4.013 24.046 -11.321 1.00 73.13 O ATOM 214 CB PRO A 16 -3.104 21.121 -11.833 1.00 74.11 C ATOM 215 CG PRO A 16 -3.369 20.020 -10.865 1.00 10.01 C ATOM 216 CD PRO A 16 -2.335 20.117 -9.790 1.00 3.32 C ATOM 0 HA PRO A 16 -1.740 22.832 -11.537 1.00 14.04 H new ATOM 0 HB2 PRO A 16 -4.024 21.459 -12.310 1.00 74.11 H new ATOM 0 HB3 PRO A 16 -2.434 20.796 -12.629 1.00 74.11 H new ATOM 0 HG2 PRO A 16 -4.371 20.110 -10.445 1.00 10.01 H new ATOM 0 HG3 PRO A 16 -3.318 19.051 -11.361 1.00 10.01 H new ATOM 0 HD2 PRO A 16 -2.756 19.895 -8.810 1.00 3.32 H new ATOM 0 HD3 PRO A 16 -1.521 19.411 -9.955 1.00 3.32 H new HETATM 224 N PHL A 17 -3.905 23.146 -9.262 1.00 4.20 N HETATM 225 CA PHL A 17 -4.913 24.037 -8.700 1.00 53.14 C HETATM 226 C PHL A 17 -4.289 25.001 -7.695 1.00 60.52 C HETATM 227 O PHL A 17 -3.104 25.605 -8.229 1.00 20.45 O HETATM 228 CB PHL A 17 -6.022 23.226 -8.026 1.00 2.21 C HETATM 229 CG PHL A 17 -6.985 22.604 -8.996 1.00 42.44 C HETATM 230 CD1 PHL A 17 -7.913 23.384 -9.667 1.00 71.14 C HETATM 231 CD2 PHL A 17 -6.962 21.240 -9.237 1.00 50.02 C HETATM 232 CE1 PHL A 17 -8.800 22.815 -10.561 1.00 75.15 C HETATM 233 CE2 PHL A 17 -7.847 20.666 -10.130 1.00 64.54 C HETATM 234 CZ PHL A 17 -8.768 21.454 -10.792 1.00 63.43 C HETATM 0 HZ PHL A 17 -9.468 21.003 -11.495 1.00 63.43 H new HETATM 0 HO PHL A 17 -2.723 26.220 -7.567 1.00 20.45 H new HETATM 0 HE2 PHL A 17 -7.818 19.592 -10.312 1.00 64.54 H new HETATM 0 HE1 PHL A 17 -9.524 23.440 -11.083 1.00 75.15 H new HETATM 0 HD2 PHL A 17 -6.238 20.613 -8.717 1.00 50.02 H new HETATM 0 HD1 PHL A 17 -7.944 24.459 -9.488 1.00 71.14 H new HETATM 0 HC2 PHL A 17 -5.010 25.776 -7.433 1.00 60.52 H new HETATM 0 HC1 PHL A 17 -4.047 24.467 -6.776 1.00 60.52 H new HETATM 0 HB3 PHL A 17 -5.570 22.440 -7.421 1.00 2.21 H new HETATM 0 HB2 PHL A 17 -6.573 23.875 -7.345 1.00 2.21 H new HETATM 0 HA PHL A 17 -5.342 24.619 -9.515 1.00 53.14 H new TER 247 PHL A 17