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= -0.7 X(o=-0.7,f=-0.36) 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 1.669 0.920 -2.139 1.00 51.13 C HETATM 2 O ACE A 1 1.914 2.126 -2.112 1.00 52.42 O HETATM 3 CH3 ACE A 1 2.262 -0.013 -1.102 1.00 42.24 C HETATM 0 H1 ACE A 1 1.459 -0.503 -0.551 1.00 42.24 H new HETATM 0 H2 ACE A 1 2.874 -0.767 -1.598 1.00 42.24 H new HETATM 0 H3 ACE A 1 2.881 0.558 -0.410 1.00 42.24 H new ATOM 7 N PHE A 2 0.887 0.361 -3.058 1.00 5.44 N ATOM 8 CA PHE A 2 0.260 1.151 -4.110 1.00 55.33 C ATOM 9 C PHE A 2 -0.731 2.152 -3.522 1.00 2.00 C ATOM 10 O PHE A 2 -0.635 3.354 -3.768 1.00 1.03 O ATOM 11 CB PHE A 2 -0.454 0.236 -5.107 1.00 74.10 C ATOM 12 CG PHE A 2 -0.775 0.906 -6.413 1.00 22.43 C ATOM 13 CD1 PHE A 2 -1.959 1.606 -6.575 1.00 12.32 C ATOM 14 CD2 PHE A 2 0.108 0.835 -7.478 1.00 25.12 C ATOM 15 CE1 PHE A 2 -2.257 2.223 -7.775 1.00 64.45 C ATOM 16 CE2 PHE A 2 -0.183 1.450 -8.681 1.00 34.31 C ATOM 17 CZ PHE A 2 -1.367 2.145 -8.829 1.00 52.44 C ATOM 0 H PHE A 2 0.673 -0.636 -3.095 1.00 5.44 H new ATOM 0 HA PHE A 2 1.043 1.704 -4.630 1.00 55.33 H new ATOM 0 HB2 PHE A 2 0.171 -0.636 -5.299 1.00 74.10 H new ATOM 0 HB3 PHE A 2 -1.378 -0.127 -4.657 1.00 74.10 H new ATOM 0 HD1 PHE A 2 -2.658 1.670 -5.754 1.00 12.32 H new ATOM 0 HD2 PHE A 2 1.035 0.292 -7.367 1.00 25.12 H new ATOM 0 HE1 PHE A 2 -3.184 2.765 -7.889 1.00 64.45 H new ATOM 0 HE2 PHE A 2 0.514 1.387 -9.504 1.00 34.31 H new ATOM 0 HZ PHE A 2 -1.597 2.627 -9.768 1.00 52.44 H new HETATM 27 N AIB A 3 -1.682 1.646 -2.744 1.00 54.22 N HETATM 28 CA AIB A 3 -2.691 2.495 -2.121 1.00 71.41 C HETATM 29 C AIB A 3 -2.005 3.616 -1.348 1.00 51.02 C HETATM 30 O AIB A 3 -2.354 4.787 -1.494 1.00 42.20 O HETATM 31 CB1 AIB A 3 -3.536 1.660 -1.164 1.00 51.50 C HETATM 32 CB2 AIB A 3 -3.587 3.095 -3.199 1.00 72.44 C HETATM 0 H AIB A 3 -1.775 0.653 -2.530 1.00 54.22 H new HETATM 0 HB11 AIB A 3 -4.291 2.293 -0.698 1.00 51.50 H new HETATM 0 HB12 AIB A 3 -4.026 0.858 -1.716 1.00 51.50 H new HETATM 0 HB13 AIB A 3 -2.896 1.231 -0.393 1.00 51.50 H new HETATM 0 HB21 AIB A 3 -4.341 3.730 -2.734 1.00 72.44 H new HETATM 0 HB22 AIB A 3 -2.983 3.691 -3.884 1.00 72.44 H new HETATM 0 HB23 AIB A 3 -4.078 2.294 -3.752 1.00 72.44 H new HETATM 40 N AIB A 4 -1.028 3.249 -0.526 1.00 2.13 N HETATM 41 CA AIB A 4 -0.293 4.224 0.270 1.00 3.55 C HETATM 42 C AIB A 4 0.431 5.196 -0.656 1.00 74.24 C HETATM 43 O AIB A 4 0.522 6.389 -0.372 1.00 11.55 O HETATM 44 CB1 AIB A 4 0.726 3.502 1.145 1.00 5.23 C HETATM 45 CB2 AIB A 4 -1.266 4.996 1.155 1.00 33.34 C HETATM 0 H AIB A 4 -0.727 2.283 -0.394 1.00 2.13 H new HETATM 0 HB11 AIB A 4 1.276 4.231 1.740 1.00 5.23 H new HETATM 0 HB12 AIB A 4 0.209 2.808 1.808 1.00 5.23 H new HETATM 0 HB13 AIB A 4 1.422 2.950 0.513 1.00 5.23 H new HETATM 0 HB21 AIB A 4 -0.716 5.725 1.750 1.00 33.34 H new HETATM 0 HB22 AIB A 4 -1.995 5.513 0.530 1.00 33.34 H new HETATM 0 HB23 AIB A 4 -1.784 4.303 1.818 1.00 33.34 H new HETATM 53 N AIB A 5 0.943 4.676 -1.767 1.00 21.42 N HETATM 54 CA AIB A 5 1.658 5.497 -2.736 1.00 4.12 C HETATM 55 C AIB A 5 0.770 6.657 -3.173 1.00 42.11 C HETATM 56 O AIB A 5 1.259 7.743 -3.483 1.00 53.20 O HETATM 57 CB1 AIB A 5 2.022 4.650 -3.950 1.00 64.44 C HETATM 58 CB2 AIB A 5 2.931 6.044 -2.098 1.00 21.23 C HETATM 0 H AIB A 5 0.876 3.690 -2.018 1.00 21.42 H new HETATM 0 HB11 AIB A 5 2.557 5.264 -4.675 1.00 64.44 H new HETATM 0 HB12 AIB A 5 2.657 3.821 -3.638 1.00 64.44 H new HETATM 0 HB13 AIB A 5 1.113 4.259 -4.407 1.00 64.44 H new HETATM 0 HB21 AIB A 5 3.466 6.658 -2.822 1.00 21.23 H new HETATM 0 HB22 AIB A 5 2.672 6.650 -1.230 1.00 21.23 H new HETATM 0 HB23 AIB A 5 3.566 5.215 -1.785 1.00 21.23 H new HETATM 66 N DIV A 6 -0.537 6.419 -3.195 1.00 71.14 N HETATM 67 CA DIV A 6 -1.494 7.444 -3.595 1.00 2.03 C HETATM 68 CB1 DIV A 6 -1.325 7.746 -5.080 1.00 61.00 C HETATM 69 CG1 DIV A 6 -1.269 6.510 -5.950 1.00 75.34 C HETATM 70 CB2 DIV A 6 -2.911 6.945 -3.335 1.00 54.13 C HETATM 71 C DIV A 6 -1.246 8.713 -2.787 1.00 3.35 C HETATM 72 O DIV A 6 -1.447 9.823 -3.277 1.00 51.24 O HETATM 0 HG13 DIV A 6 -0.425 5.890 -5.647 1.00 75.34 H new HETATM 0 HG12 DIV A 6 -2.194 5.944 -5.838 1.00 75.34 H new HETATM 0 HG11 DIV A 6 -1.148 6.804 -6.993 1.00 75.34 H new HETATM 0 HB23 DIV A 6 -3.089 6.037 -3.912 1.00 54.13 H new HETATM 0 HB22 DIV A 6 -3.032 6.730 -2.273 1.00 54.13 H new HETATM 0 HB21 DIV A 6 -3.627 7.711 -3.634 1.00 54.13 H new HETATM 0 HB12 DIV A 6 -2.152 8.375 -5.410 1.00 61.00 H new HETATM 0 HB11 DIV A 6 -0.410 8.322 -5.223 1.00 61.00 H new ATOM 82 N GLY A 7 -0.807 8.541 -1.543 1.00 43.12 N ATOM 83 CA GLY A 7 -0.538 9.681 -0.687 1.00 14.43 C ATOM 84 C GLY A 7 0.393 10.687 -1.335 1.00 32.24 C ATOM 85 O GLY A 7 0.259 11.893 -1.125 1.00 3.24 O ATOM 0 H GLY A 7 -0.633 7.632 -1.114 1.00 43.12 H new ATOM 0 HA2 GLY A 7 -1.478 10.171 -0.434 1.00 14.43 H new ATOM 0 HA3 GLY A 7 -0.098 9.334 0.248 1.00 14.43 H new ATOM 89 N LEU A 8 1.340 10.191 -2.123 1.00 71.20 N ATOM 90 CA LEU A 8 2.299 11.054 -2.803 1.00 41.40 C ATOM 91 C LEU A 8 1.651 11.761 -3.989 1.00 75.32 C ATOM 92 O LEU A 8 2.085 12.837 -4.397 1.00 4.43 O ATOM 93 CB LEU A 8 3.503 10.239 -3.277 1.00 22.52 C ATOM 94 CG LEU A 8 4.238 9.439 -2.200 1.00 72.02 C ATOM 95 CD1 LEU A 8 5.629 9.054 -2.677 1.00 45.15 C ATOM 96 CD2 LEU A 8 4.317 10.235 -0.906 1.00 1.03 C ATOM 0 H LEU A 8 1.464 9.195 -2.307 1.00 71.20 H new ATOM 0 HA LEU A 8 2.636 11.809 -2.093 1.00 41.40 H new ATOM 0 HB2 LEU A 8 3.167 9.547 -4.049 1.00 22.52 H new ATOM 0 HB3 LEU A 8 4.215 10.919 -3.746 1.00 22.52 H new ATOM 0 HG LEU A 8 3.677 8.525 -2.007 1.00 72.02 H new ATOM 0 HD11 LEU A 8 6.137 8.486 -1.898 1.00 45.15 H new ATOM 0 HD12 LEU A 8 5.549 8.444 -3.577 1.00 45.15 H new ATOM 0 HD13 LEU A 8 6.200 9.956 -2.899 1.00 45.15 H new ATOM 0 HD21 LEU A 8 4.843 9.651 -0.151 1.00 1.03 H new ATOM 0 HD22 LEU A 8 4.855 11.166 -1.084 1.00 1.03 H new ATOM 0 HD23 LEU A 8 3.310 10.459 -0.555 1.00 1.03 H new HETATM 108 N AIB A 9 0.606 11.148 -4.538 1.00 25.15 N HETATM 109 CA AIB A 9 -0.104 11.719 -5.675 1.00 43.14 C HETATM 110 C AIB A 9 -1.101 12.762 -5.181 1.00 64.01 C HETATM 111 O AIB A 9 -1.595 13.579 -5.957 1.00 41.20 O HETATM 112 CB1 AIB A 9 -0.849 10.614 -6.416 1.00 54.11 C HETATM 113 CB2 AIB A 9 0.896 12.379 -6.619 1.00 70.25 C HETATM 0 H AIB A 9 0.233 10.256 -4.213 1.00 25.15 H new HETATM 0 HB11 AIB A 9 -1.380 11.041 -7.267 1.00 54.11 H new HETATM 0 HB12 AIB A 9 -0.137 9.869 -6.770 1.00 54.11 H new HETATM 0 HB13 AIB A 9 -1.563 10.142 -5.742 1.00 54.11 H new HETATM 0 HB21 AIB A 9 0.366 12.806 -7.470 1.00 70.25 H new HETATM 0 HB22 AIB A 9 1.429 13.169 -6.090 1.00 70.25 H new HETATM 0 HB23 AIB A 9 1.609 11.634 -6.973 1.00 70.25 H new HETATM 121 N AIB A 10 -1.391 12.728 -3.885 1.00 33.53 N HETATM 122 CA AIB A 10 -2.329 13.670 -3.287 1.00 33.23 C HETATM 123 C AIB A 10 -1.838 15.094 -3.522 1.00 54.41 C HETATM 124 O AIB A 10 -2.551 15.942 -4.060 1.00 33.12 O HETATM 125 CB1 AIB A 10 -2.428 13.407 -1.788 1.00 3.13 C HETATM 126 CB2 AIB A 10 -3.703 13.494 -3.925 1.00 32.31 C HETATM 0 H AIB A 10 -0.990 12.058 -3.229 1.00 33.53 H new HETATM 0 HB11 AIB A 10 -3.129 14.111 -1.341 1.00 3.13 H new HETATM 0 HB12 AIB A 10 -2.779 12.389 -1.620 1.00 3.13 H new HETATM 0 HB13 AIB A 10 -1.446 13.533 -1.331 1.00 3.13 H new HETATM 0 HB21 AIB A 10 -4.405 14.198 -3.478 1.00 32.31 H new HETATM 0 HB22 AIB A 10 -3.633 13.682 -4.996 1.00 32.31 H new HETATM 0 HB23 AIB A 10 -4.054 12.476 -3.757 1.00 32.31 H new HETATM 134 N HYP A 11 -0.591 15.366 -3.111 1.00 10.34 N HETATM 135 CA HYP A 11 0.024 16.688 -3.267 1.00 15.03 C HETATM 136 C HYP A 11 -0.006 17.174 -4.712 1.00 22.03 C HETATM 137 O HYP A 11 0.160 18.364 -4.979 1.00 31.23 O HETATM 138 CB HYP A 11 1.466 16.465 -2.807 1.00 24.22 C HETATM 139 CG HYP A 11 1.404 15.258 -1.936 1.00 60.52 C HETATM 140 CD HYP A 11 0.316 14.404 -2.462 1.00 14.32 C HETATM 141 OD1 HYP A 11 1.619 15.602 -0.562 1.00 22.01 O HETATM 0 HD23 HYP A 11 -0.185 13.855 -1.665 1.00 14.32 H new HETATM 0 HD22 HYP A 11 0.692 13.666 -3.170 1.00 14.32 H new HETATM 0 HG HYP A 11 2.226 14.543 -1.965 1.00 60.52 H new HETATM 0 HD1 HYP A 11 1.572 14.793 -0.011 1.00 22.01 H new HETATM 0 HB3 HYP A 11 2.132 16.307 -3.655 1.00 24.22 H new HETATM 0 HB2 HYP A 11 1.845 17.328 -2.260 1.00 24.22 H new HETATM 0 HA HYP A 11 -0.505 17.453 -2.699 1.00 15.03 H new ATOM 149 N GLN A 12 -0.218 16.246 -5.639 1.00 71.11 N ATOM 150 CA GLN A 12 -0.269 16.581 -7.057 1.00 43.32 C ATOM 151 C GLN A 12 -1.685 16.962 -7.476 1.00 61.13 C ATOM 152 O GLN A 12 -1.890 17.564 -8.530 1.00 10.34 O ATOM 153 CB GLN A 12 0.226 15.404 -7.899 1.00 41.03 C ATOM 154 CG GLN A 12 1.740 15.278 -7.939 1.00 5.14 C ATOM 155 CD GLN A 12 2.415 16.514 -8.500 1.00 55.41 C ATOM 156 OE1 GLN A 12 2.572 16.653 -9.714 1.00 13.05 O ATOM 157 NE2 GLN A 12 2.817 17.422 -7.618 1.00 61.20 N ATOM 0 H GLN A 12 -0.357 15.257 -5.434 1.00 71.11 H new ATOM 0 HA GLN A 12 0.383 17.438 -7.226 1.00 43.32 H new ATOM 0 HB2 GLN A 12 -0.197 14.481 -7.502 1.00 41.03 H new ATOM 0 HB3 GLN A 12 -0.148 15.514 -8.917 1.00 41.03 H new ATOM 0 HG2 GLN A 12 2.112 15.092 -6.931 1.00 5.14 H new ATOM 0 HG3 GLN A 12 2.013 14.414 -8.544 1.00 5.14 H new ATOM 0 HE21 GLN A 12 2.667 17.266 -6.621 1.00 61.20 H new ATOM 0 HE22 GLN A 12 3.276 18.275 -7.937 1.00 61.20 H new HETATM 166 N DIV A 13 -2.659 16.606 -6.645 1.00 24.21 N HETATM 167 CA DIV A 13 -4.056 16.910 -6.930 1.00 23.23 C HETATM 168 CB1 DIV A 13 -4.452 16.279 -8.261 1.00 11.34 C HETATM 169 CG1 DIV A 13 -3.691 15.013 -8.585 1.00 61.32 C HETATM 170 CB2 DIV A 13 -4.935 16.347 -5.818 1.00 73.44 C HETATM 171 C DIV A 13 -4.241 18.421 -7.008 1.00 52.51 C HETATM 172 O DIV A 13 -4.805 18.954 -7.965 1.00 24.42 O HETATM 0 HG13 DIV A 13 -2.624 15.232 -8.635 1.00 61.32 H new HETATM 0 HG12 DIV A 13 -3.872 14.270 -7.808 1.00 61.32 H new HETATM 0 HG11 DIV A 13 -4.027 14.622 -9.546 1.00 61.32 H new HETATM 0 HB23 DIV A 13 -4.802 15.267 -5.761 1.00 73.44 H new HETATM 0 HB22 DIV A 13 -4.652 16.798 -4.867 1.00 73.44 H new HETATM 0 HB21 DIV A 13 -5.980 16.574 -6.030 1.00 73.44 H new HETATM 0 HB12 DIV A 13 -5.519 16.057 -8.244 1.00 11.34 H new HETATM 0 HB11 DIV A 13 -4.290 17.004 -9.059 1.00 11.34 H new HETATM 182 N HYP A 14 -3.757 19.132 -5.979 1.00 23.45 N HETATM 183 CA HYP A 14 -3.857 20.592 -5.908 1.00 2.43 C HETATM 184 C HYP A 14 -2.745 21.288 -6.686 1.00 55.04 C HETATM 185 O HYP A 14 -2.724 22.514 -6.795 1.00 31.43 O HETATM 186 CB HYP A 14 -3.725 20.885 -4.411 1.00 61.10 C HETATM 187 CG HYP A 14 -2.999 19.708 -3.858 1.00 22.34 C HETATM 188 CD HYP A 14 -3.073 18.563 -4.804 1.00 54.35 C HETATM 189 OD1 HYP A 14 -3.618 19.240 -2.653 1.00 13.31 O HETATM 0 HD23 HYP A 14 -3.631 17.728 -4.380 1.00 54.35 H new HETATM 0 HD22 HYP A 14 -2.082 18.188 -5.059 1.00 54.35 H new HETATM 0 HG HYP A 14 -1.973 20.032 -3.682 1.00 22.34 H new HETATM 0 HD1 HYP A 14 -3.124 18.466 -2.311 1.00 13.31 H new HETATM 0 HB3 HYP A 14 -3.174 21.809 -4.235 1.00 61.10 H new HETATM 0 HB2 HYP A 14 -4.702 21.003 -3.943 1.00 61.10 H new HETATM 0 HA HYP A 14 -4.785 20.958 -6.348 1.00 2.43 H new HETATM 197 N AIB A 15 -1.824 20.498 -7.227 1.00 71.42 N HETATM 198 CA AIB A 15 -0.710 21.038 -7.996 1.00 42.25 C HETATM 199 C AIB A 15 -1.248 21.905 -9.130 1.00 1.21 C HETATM 200 O AIB A 15 -0.912 23.083 -9.257 1.00 31.15 O HETATM 201 CB1 AIB A 15 0.110 19.891 -8.579 1.00 12.54 C HETATM 202 CB2 AIB A 15 0.174 21.884 -7.085 1.00 61.54 C HETATM 0 H AIB A 15 -1.827 19.481 -7.147 1.00 71.42 H new HETATM 0 HB11 AIB A 15 0.943 20.295 -9.154 1.00 12.54 H new HETATM 0 HB12 AIB A 15 0.495 19.271 -7.770 1.00 12.54 H new HETATM 0 HB13 AIB A 15 -0.521 19.287 -9.230 1.00 12.54 H new HETATM 0 HB21 AIB A 15 1.007 22.288 -7.660 1.00 61.54 H new HETATM 0 HB22 AIB A 15 -0.411 22.704 -6.669 1.00 61.54 H new HETATM 0 HB23 AIB A 15 0.559 21.265 -6.274 1.00 61.54 H new ATOM 210 N PRO A 16 -2.103 21.311 -9.975 1.00 14.01 N ATOM 211 CA PRO A 16 -2.707 22.011 -11.113 1.00 3.12 C ATOM 212 C PRO A 16 -3.238 23.388 -10.731 1.00 10.44 C ATOM 213 O PRO A 16 -3.239 24.312 -11.545 1.00 15.14 O ATOM 214 CB PRO A 16 -3.857 21.090 -11.526 1.00 52.14 C ATOM 215 CG PRO A 16 -3.445 19.737 -11.060 1.00 34.53 C ATOM 216 CD PRO A 16 -2.548 19.910 -9.884 1.00 52.23 C ATOM 0 HA PRO A 16 -1.984 22.196 -11.908 1.00 3.12 H new ATOM 0 HB2 PRO A 16 -4.796 21.398 -11.066 1.00 52.14 H new ATOM 0 HB3 PRO A 16 -4.010 21.107 -12.605 1.00 52.14 H new ATOM 0 HG2 PRO A 16 -4.319 19.145 -10.789 1.00 34.53 H new ATOM 0 HG3 PRO A 16 -2.930 19.200 -11.857 1.00 34.53 H new ATOM 0 HD2 PRO A 16 -3.075 19.719 -8.949 1.00 52.23 H new ATOM 0 HD3 PRO A 16 -1.705 19.221 -9.921 1.00 52.23 H new HETATM 224 N PHL A 17 -3.688 23.520 -9.487 1.00 73.42 N HETATM 225 CA PHL A 17 -4.223 24.785 -8.997 1.00 61.23 C HETATM 226 C PHL A 17 -3.193 25.515 -8.139 1.00 73.55 C HETATM 227 O PHL A 17 -2.214 26.169 -8.956 1.00 22.24 O HETATM 228 CB PHL A 17 -5.499 24.544 -8.188 1.00 51.52 C HETATM 229 CG PHL A 17 -6.598 23.897 -8.981 1.00 32.52 C HETATM 230 CD1 PHL A 17 -6.678 22.517 -9.080 1.00 71.10 C HETATM 231 CD2 PHL A 17 -7.551 24.667 -9.627 1.00 52.31 C HETATM 232 CE1 PHL A 17 -7.688 21.917 -9.808 1.00 55.43 C HETATM 233 CE2 PHL A 17 -8.564 24.073 -10.356 1.00 40.53 C HETATM 234 CZ PHL A 17 -8.632 22.697 -10.448 1.00 70.01 C HETATM 0 HZ PHL A 17 -9.429 22.227 -11.024 1.00 70.01 H new HETATM 0 HO PHL A 17 -1.566 26.631 -8.384 1.00 22.24 H new HETATM 0 HE2 PHL A 17 -9.309 24.691 -10.858 1.00 40.53 H new HETATM 0 HE1 PHL A 17 -7.740 20.830 -9.877 1.00 55.43 H new HETATM 0 HD2 PHL A 17 -7.502 25.754 -9.560 1.00 52.31 H new HETATM 0 HD1 PHL A 17 -5.935 21.897 -8.578 1.00 71.10 H new HETATM 0 HC2 PHL A 17 -3.695 26.249 -7.508 1.00 73.55 H new HETATM 0 HC1 PHL A 17 -2.701 24.806 -7.473 1.00 73.55 H new HETATM 0 HB3 PHL A 17 -5.262 23.915 -7.330 1.00 51.52 H new HETATM 0 HB2 PHL A 17 -5.857 25.496 -7.796 1.00 51.52 H new HETATM 0 HA PHL A 17 -4.460 25.409 -9.859 1.00 61.23 H new TER 247 PHL A 17