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= -0.242 X(o=-0.24,f=-0.24) 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 1.462 0.956 -2.254 1.00 54.01 C HETATM 2 O ACE A 1 1.738 2.155 -2.219 1.00 4.21 O HETATM 3 CH3 ACE A 1 2.036 -0.001 -1.228 1.00 42.34 C HETATM 0 H1 ACE A 1 1.223 -0.474 -0.677 1.00 42.34 H new HETATM 0 H2 ACE A 1 2.625 -0.766 -1.734 1.00 42.34 H new HETATM 0 H3 ACE A 1 2.673 0.548 -0.535 1.00 42.34 H new ATOM 7 N PHE A 2 0.660 0.426 -3.172 1.00 21.41 N ATOM 8 CA PHE A 2 0.047 1.240 -4.214 1.00 51.43 C ATOM 9 C PHE A 2 -0.913 2.262 -3.612 1.00 33.12 C ATOM 10 O PHE A 2 -0.787 3.463 -3.849 1.00 34.14 O ATOM 11 CB PHE A 2 -0.697 0.352 -5.214 1.00 42.30 C ATOM 12 CG PHE A 2 -1.002 1.039 -6.514 1.00 54.23 C ATOM 13 CD1 PHE A 2 -2.161 1.785 -6.663 1.00 63.14 C ATOM 14 CD2 PHE A 2 -0.131 0.940 -7.587 1.00 74.21 C ATOM 15 CE1 PHE A 2 -2.445 2.417 -7.859 1.00 44.31 C ATOM 16 CE2 PHE A 2 -0.410 1.570 -8.785 1.00 42.42 C ATOM 17 CZ PHE A 2 -1.568 2.311 -8.921 1.00 24.11 C ATOM 0 H PHE A 2 0.420 -0.564 -3.215 1.00 21.41 H new ATOM 0 HA PHE A 2 0.841 1.776 -4.735 1.00 51.43 H new ATOM 0 HB2 PHE A 2 -0.099 -0.537 -5.414 1.00 42.30 H new ATOM 0 HB3 PHE A 2 -1.630 0.014 -4.763 1.00 42.30 H new ATOM 0 HD1 PHE A 2 -2.849 1.873 -5.836 1.00 63.14 H new ATOM 0 HD2 PHE A 2 0.777 0.364 -7.486 1.00 74.21 H new ATOM 0 HE1 PHE A 2 -3.352 2.994 -7.963 1.00 44.31 H new ATOM 0 HE2 PHE A 2 0.277 1.483 -9.614 1.00 42.42 H new ATOM 0 HZ PHE A 2 -1.787 2.806 -9.855 1.00 24.11 H new HETATM 27 N AIB A 3 -1.873 1.775 -2.832 1.00 71.22 N HETATM 28 CA AIB A 3 -2.855 2.644 -2.196 1.00 54.20 C HETATM 29 C AIB A 3 -2.136 3.741 -1.418 1.00 64.31 C HETATM 30 O AIB A 3 -2.454 4.922 -1.552 1.00 73.22 O HETATM 31 CB1 AIB A 3 -3.716 1.825 -1.241 1.00 35.43 C HETATM 32 CB2 AIB A 3 -3.742 3.277 -3.264 1.00 22.51 C HETATM 0 H AIB A 3 -1.991 0.783 -2.626 1.00 71.22 H new HETATM 0 HB11 AIB A 3 -4.451 2.475 -0.765 1.00 35.43 H new HETATM 0 HB12 AIB A 3 -4.231 1.041 -1.797 1.00 35.43 H new HETATM 0 HB13 AIB A 3 -3.083 1.373 -0.477 1.00 35.43 H new HETATM 0 HB21 AIB A 3 -4.477 3.927 -2.789 1.00 22.51 H new HETATM 0 HB22 AIB A 3 -3.127 3.863 -3.947 1.00 22.51 H new HETATM 0 HB23 AIB A 3 -4.257 2.494 -3.820 1.00 22.51 H new HETATM 40 N AIB A 4 -1.163 3.341 -0.605 1.00 14.52 N HETATM 41 CA AIB A 4 -0.398 4.291 0.195 1.00 72.52 C HETATM 42 C AIB A 4 0.345 5.250 -0.729 1.00 11.25 C HETATM 43 O AIB A 4 0.469 6.439 -0.435 1.00 20.34 O HETATM 44 CB1 AIB A 4 0.607 3.534 1.057 1.00 13.44 C HETATM 45 CB2 AIB A 4 -1.346 5.080 1.092 1.00 61.31 C HETATM 0 H AIB A 4 -0.886 2.367 -0.483 1.00 14.52 H new HETATM 0 HB11 AIB A 4 1.180 4.243 1.655 1.00 13.44 H new HETATM 0 HB12 AIB A 4 0.076 2.847 1.717 1.00 13.44 H new HETATM 0 HB13 AIB A 4 1.284 2.970 0.416 1.00 13.44 H new HETATM 0 HB21 AIB A 4 -0.775 5.790 1.690 1.00 61.31 H new HETATM 0 HB22 AIB A 4 -2.065 5.620 0.476 1.00 61.31 H new HETATM 0 HB23 AIB A 4 -1.877 4.394 1.752 1.00 61.31 H new HETATM 53 N AIB A 5 0.837 4.726 -1.846 1.00 64.11 N HETATM 54 CA AIB A 5 1.568 5.536 -2.813 1.00 4.33 C HETATM 55 C AIB A 5 0.708 6.723 -3.235 1.00 65.20 C HETATM 56 O AIB A 5 1.224 7.798 -3.539 1.00 54.22 O HETATM 57 CB1 AIB A 5 1.903 4.690 -4.036 1.00 72.43 C HETATM 58 CB2 AIB A 5 2.859 6.044 -2.178 1.00 13.12 C HETATM 0 H AIB A 5 0.743 3.744 -2.104 1.00 64.11 H new HETATM 0 HB11 AIB A 5 2.449 5.296 -4.759 1.00 72.43 H new HETATM 0 HB12 AIB A 5 2.518 3.842 -3.734 1.00 72.43 H new HETATM 0 HB13 AIB A 5 0.981 4.326 -4.490 1.00 72.43 H new HETATM 0 HB21 AIB A 5 3.406 6.650 -2.900 1.00 13.12 H new HETATM 0 HB22 AIB A 5 2.621 6.649 -1.303 1.00 13.12 H new HETATM 0 HB23 AIB A 5 3.474 5.196 -1.876 1.00 13.12 H new HETATM 66 N DIV A 6 -0.605 6.519 -3.251 1.00 42.24 N HETATM 67 CA DIV A 6 -1.536 7.572 -3.637 1.00 14.45 C HETATM 68 CB1 DIV A 6 -1.368 7.882 -5.120 1.00 53.23 C HETATM 69 CG1 DIV A 6 -1.350 6.652 -6.001 1.00 41.21 C HETATM 70 CB2 DIV A 6 -2.965 7.109 -3.373 1.00 31.33 C HETATM 71 C DIV A 6 -1.250 8.828 -2.819 1.00 74.14 C HETATM 72 O DIV A 6 -1.426 9.947 -3.300 1.00 25.21 O HETATM 0 HG13 DIV A 6 -0.521 6.007 -5.709 1.00 41.21 H new HETATM 0 HG12 DIV A 6 -2.289 6.110 -5.888 1.00 41.21 H new HETATM 0 HG11 DIV A 6 -1.227 6.952 -7.042 1.00 41.21 H new HETATM 0 HB23 DIV A 6 -3.170 6.211 -3.956 1.00 31.33 H new HETATM 0 HB22 DIV A 6 -3.086 6.888 -2.312 1.00 31.33 H new HETATM 0 HB21 DIV A 6 -3.662 7.896 -3.661 1.00 31.33 H new HETATM 0 HB12 DIV A 6 -2.180 8.535 -5.440 1.00 53.23 H new HETATM 0 HB11 DIV A 6 -0.439 8.434 -5.264 1.00 53.23 H new ATOM 82 N GLY A 7 -0.809 8.634 -1.580 1.00 62.23 N ATOM 83 CA GLY A 7 -0.506 9.760 -0.716 1.00 64.51 C ATOM 84 C GLY A 7 0.448 10.746 -1.361 1.00 74.34 C ATOM 85 O GLY A 7 0.347 11.953 -1.141 1.00 0.45 O ATOM 0 H GLY A 7 -0.656 7.718 -1.159 1.00 62.23 H new ATOM 0 HA2 GLY A 7 -1.432 10.273 -0.455 1.00 64.51 H new ATOM 0 HA3 GLY A 7 -0.071 9.394 0.214 1.00 64.51 H new ATOM 89 N LEU A 8 1.377 10.232 -2.160 1.00 75.01 N ATOM 90 CA LEU A 8 2.354 11.076 -2.839 1.00 32.11 C ATOM 91 C LEU A 8 1.717 11.809 -4.015 1.00 73.11 C ATOM 92 O LEU A 8 2.177 12.877 -4.416 1.00 52.42 O ATOM 93 CB LEU A 8 3.533 10.233 -3.327 1.00 3.01 C ATOM 94 CG LEU A 8 4.253 9.405 -2.262 1.00 12.04 C ATOM 95 CD1 LEU A 8 5.631 8.988 -2.750 1.00 42.15 C ATOM 96 CD2 LEU A 8 4.360 10.187 -0.961 1.00 3.23 C ATOM 0 H LEU A 8 1.474 9.235 -2.353 1.00 75.01 H new ATOM 0 HA LEU A 8 2.715 11.817 -2.126 1.00 32.11 H new ATOM 0 HB2 LEU A 8 3.174 9.557 -4.103 1.00 3.01 H new ATOM 0 HB3 LEU A 8 4.260 10.897 -3.795 1.00 3.01 H new ATOM 0 HG LEU A 8 3.669 8.504 -2.074 1.00 12.04 H new ATOM 0 HD11 LEU A 8 6.128 8.400 -1.978 1.00 42.15 H new ATOM 0 HD12 LEU A 8 5.531 8.389 -3.655 1.00 42.15 H new ATOM 0 HD13 LEU A 8 6.224 9.876 -2.967 1.00 42.15 H new ATOM 0 HD21 LEU A 8 4.875 9.582 -0.214 1.00 3.23 H new ATOM 0 HD22 LEU A 8 4.921 11.106 -1.134 1.00 3.23 H new ATOM 0 HD23 LEU A 8 3.361 10.434 -0.602 1.00 3.23 H new HETATM 108 N AIB A 9 0.654 11.228 -4.562 1.00 61.23 N HETATM 109 CA AIB A 9 -0.048 11.827 -5.691 1.00 62.20 C HETATM 110 C AIB A 9 -1.014 12.891 -5.182 1.00 34.11 C HETATM 111 O AIB A 9 -1.492 13.727 -5.948 1.00 74.31 O HETATM 112 CB1 AIB A 9 -0.826 10.748 -6.436 1.00 72.33 C HETATM 113 CB2 AIB A 9 0.963 12.468 -6.636 1.00 1.43 C HETATM 0 H AIB A 9 0.260 10.343 -4.242 1.00 61.23 H new HETATM 0 HB11 AIB A 9 -1.351 11.195 -7.280 1.00 72.33 H new HETATM 0 HB12 AIB A 9 -0.135 9.987 -6.800 1.00 72.33 H new HETATM 0 HB13 AIB A 9 -1.549 10.289 -5.761 1.00 72.33 H new HETATM 0 HB21 AIB A 9 0.439 12.916 -7.480 1.00 1.43 H new HETATM 0 HB22 AIB A 9 1.520 13.239 -6.104 1.00 1.43 H new HETATM 0 HB23 AIB A 9 1.654 11.707 -7.000 1.00 1.43 H new HETATM 121 N AIB A 10 -1.298 12.853 -3.884 1.00 4.40 N HETATM 122 CA AIB A 10 -2.207 13.815 -3.272 1.00 73.45 C HETATM 123 C AIB A 10 -1.681 15.228 -3.499 1.00 22.12 C HETATM 124 O AIB A 10 -2.375 16.098 -4.025 1.00 45.22 O HETATM 125 CB1 AIB A 10 -2.304 13.542 -1.775 1.00 62.31 C HETATM 126 CB2 AIB A 10 -3.589 13.680 -3.904 1.00 20.42 C HETATM 0 H AIB A 10 -0.912 12.166 -3.236 1.00 4.40 H new HETATM 0 HB11 AIB A 10 -2.983 14.261 -1.317 1.00 62.31 H new HETATM 0 HB12 AIB A 10 -2.681 12.532 -1.613 1.00 62.31 H new HETATM 0 HB13 AIB A 10 -1.317 13.637 -1.323 1.00 62.31 H new HETATM 0 HB21 AIB A 10 -4.270 14.399 -3.447 1.00 20.42 H new HETATM 0 HB22 AIB A 10 -3.520 13.875 -4.974 1.00 20.42 H new HETATM 0 HB23 AIB A 10 -3.966 12.670 -3.742 1.00 20.42 H new HETATM 134 N HYP A 11 -0.425 15.464 -3.092 1.00 64.13 N HETATM 135 CA HYP A 11 0.223 16.770 -3.241 1.00 3.40 C HETATM 136 C HYP A 11 0.198 17.269 -4.682 1.00 11.53 C HETATM 137 O HYP A 11 0.392 18.457 -4.939 1.00 50.05 O HETATM 138 CB HYP A 11 1.663 16.506 -2.792 1.00 35.11 C HETATM 139 CG HYP A 11 1.574 15.293 -1.931 1.00 51.21 C HETATM 140 CD HYP A 11 0.460 14.473 -2.457 1.00 4.21 C HETATM 141 OD1 HYP A 11 1.805 15.620 -0.555 1.00 43.43 O HETATM 0 HD23 HYP A 11 -0.050 13.931 -1.661 1.00 4.21 H new HETATM 0 HD22 HYP A 11 0.811 13.731 -3.174 1.00 4.21 H new HETATM 0 HG HYP A 11 2.377 14.557 -1.972 1.00 51.21 H new HETATM 0 HD1 HYP A 11 1.740 14.808 -0.010 1.00 43.43 H new HETATM 0 HB3 HYP A 11 2.320 16.338 -3.646 1.00 35.11 H new HETATM 0 HB2 HYP A 11 2.068 17.354 -2.240 1.00 35.11 H new HETATM 0 HA HYP A 11 -0.283 17.543 -2.663 1.00 3.40 H new ATOM 149 N GLN A 12 -0.043 16.355 -5.616 1.00 3.03 N ATOM 150 CA GLN A 12 -0.093 16.704 -7.031 1.00 20.14 C ATOM 151 C GLN A 12 -1.501 17.127 -7.437 1.00 63.43 C ATOM 152 O GLN A 12 -1.696 17.745 -8.483 1.00 63.24 O ATOM 153 CB GLN A 12 0.364 15.521 -7.886 1.00 22.23 C ATOM 154 CG GLN A 12 1.874 15.355 -7.937 1.00 64.11 C ATOM 155 CD GLN A 12 2.583 16.608 -8.413 1.00 23.34 C ATOM 156 OE1 GLN A 12 2.394 17.050 -9.546 1.00 62.43 O ATOM 157 NE2 GLN A 12 3.405 17.188 -7.546 1.00 44.12 N ATOM 0 H GLN A 12 -0.207 15.368 -5.419 1.00 3.03 H new ATOM 0 HA GLN A 12 0.581 17.544 -7.197 1.00 20.14 H new ATOM 0 HB2 GLN A 12 -0.081 14.606 -7.494 1.00 22.23 H new ATOM 0 HB3 GLN A 12 -0.014 15.649 -8.900 1.00 22.23 H new ATOM 0 HG2 GLN A 12 2.240 15.089 -6.945 1.00 64.11 H new ATOM 0 HG3 GLN A 12 2.123 14.527 -8.601 1.00 64.11 H new ATOM 0 HE21 GLN A 12 3.532 16.787 -6.617 1.00 44.12 H new ATOM 0 HE22 GLN A 12 3.910 18.034 -7.809 1.00 44.12 H new HETATM 166 N DIV A 13 -2.479 16.789 -6.604 1.00 21.44 N HETATM 167 CA DIV A 13 -3.869 17.133 -6.877 1.00 21.01 C HETATM 168 CB1 DIV A 13 -4.289 16.529 -8.213 1.00 30.23 C HETATM 169 CG1 DIV A 13 -3.564 15.246 -8.556 1.00 45.43 C HETATM 170 CB2 DIV A 13 -4.757 16.580 -5.767 1.00 52.33 C HETATM 171 C DIV A 13 -4.015 18.650 -6.937 1.00 25.22 C HETATM 172 O DIV A 13 -4.566 19.208 -7.886 1.00 2.14 O HETATM 0 HG13 DIV A 13 -2.492 15.437 -8.609 1.00 45.43 H new HETATM 0 HG12 DIV A 13 -3.762 14.500 -7.787 1.00 45.43 H new HETATM 0 HG11 DIV A 13 -3.915 14.876 -9.519 1.00 45.43 H new HETATM 0 HB23 DIV A 13 -4.653 15.496 -5.724 1.00 52.33 H new HETATM 0 HB22 DIV A 13 -4.457 17.011 -4.812 1.00 52.33 H new HETATM 0 HB21 DIV A 13 -5.797 16.837 -5.971 1.00 52.33 H new HETATM 0 HB12 DIV A 13 -5.361 16.335 -8.193 1.00 30.23 H new HETATM 0 HB11 DIV A 13 -4.111 17.259 -9.003 1.00 30.23 H new HETATM 182 N HYP A 14 -3.509 19.335 -5.900 1.00 70.51 N HETATM 183 CA HYP A 14 -3.570 20.796 -5.812 1.00 12.54 C HETATM 184 C HYP A 14 -2.451 21.472 -6.597 1.00 11.13 C HETATM 185 O HYP A 14 -2.402 22.698 -6.695 1.00 61.34 O HETATM 186 CB HYP A 14 -3.412 21.068 -4.314 1.00 1.15 C HETATM 187 CG HYP A 14 -2.706 19.868 -3.784 1.00 4.35 C HETATM 188 CD HYP A 14 -2.838 18.734 -4.735 1.00 13.23 C HETATM 189 OD1 HYP A 14 -3.071 19.615 -2.421 1.00 53.43 O HETATM 0 HD23 HYP A 14 -3.426 17.920 -4.310 1.00 13.23 H new HETATM 0 HD22 HYP A 14 -1.866 18.319 -5.002 1.00 13.23 H new HETATM 0 HG HYP A 14 -1.632 20.044 -3.725 1.00 4.35 H new HETATM 0 HD1 HYP A 14 -2.596 18.822 -2.097 1.00 53.43 H new HETATM 0 HB3 HYP A 14 -2.837 21.977 -4.135 1.00 1.15 H new HETATM 0 HB2 HYP A 14 -4.380 21.203 -3.832 1.00 1.15 H new HETATM 0 HA HYP A 14 -4.493 21.191 -6.236 1.00 12.54 H new HETATM 197 N AIB A 15 -1.554 20.665 -7.154 1.00 35.33 N HETATM 198 CA AIB A 15 -0.436 21.185 -7.931 1.00 10.33 C HETATM 199 C AIB A 15 -0.965 22.073 -9.052 1.00 15.22 C HETATM 200 O AIB A 15 -0.610 23.246 -9.169 1.00 4.04 O HETATM 201 CB1 AIB A 15 0.351 20.024 -8.530 1.00 54.30 C HETATM 202 CB2 AIB A 15 0.477 22.003 -7.023 1.00 33.23 C HETATM 0 H AIB A 15 -1.580 19.648 -7.081 1.00 35.33 H new HETATM 0 HB11 AIB A 15 1.187 20.413 -9.111 1.00 54.30 H new HETATM 0 HB12 AIB A 15 0.730 19.389 -7.729 1.00 54.30 H new HETATM 0 HB13 AIB A 15 -0.301 19.439 -9.179 1.00 54.30 H new HETATM 0 HB21 AIB A 15 1.313 22.392 -7.603 1.00 33.23 H new HETATM 0 HB22 AIB A 15 -0.085 22.833 -6.595 1.00 33.23 H new HETATM 0 HB23 AIB A 15 0.856 21.369 -6.221 1.00 33.23 H new ATOM 210 N PRO A 16 -1.837 21.503 -9.897 1.00 65.15 N ATOM 211 CA PRO A 16 -2.434 22.225 -11.024 1.00 52.24 C ATOM 212 C PRO A 16 -3.503 23.217 -10.576 1.00 64.34 C ATOM 213 O PRO A 16 -3.975 24.035 -11.366 1.00 24.00 O ATOM 214 CB PRO A 16 -3.059 21.111 -11.868 1.00 43.35 C ATOM 215 CG PRO A 16 -3.331 20.011 -10.902 1.00 22.21 C ATOM 216 CD PRO A 16 -2.305 20.109 -9.818 1.00 55.33 C ATOM 0 HA PRO A 16 -1.698 22.823 -11.561 1.00 52.24 H new ATOM 0 HB2 PRO A 16 -3.975 21.448 -12.352 1.00 43.35 H new ATOM 0 HB3 PRO A 16 -2.382 20.786 -12.658 1.00 43.35 H new ATOM 0 HG2 PRO A 16 -4.336 20.101 -10.490 1.00 22.21 H new ATOM 0 HG3 PRO A 16 -3.276 19.042 -11.397 1.00 22.21 H new ATOM 0 HD2 PRO A 16 -2.734 19.887 -8.841 1.00 55.33 H new ATOM 0 HD3 PRO A 16 -1.489 19.404 -9.976 1.00 55.33 H new HETATM 224 N PHL A 17 -3.880 23.139 -9.304 1.00 63.45 N HETATM 225 CA PHL A 17 -4.893 24.029 -8.752 1.00 12.35 C HETATM 226 C PHL A 17 -4.265 25.046 -7.803 1.00 43.34 C HETATM 227 O PHL A 17 -4.584 26.386 -8.200 1.00 64.11 O HETATM 228 CB PHL A 17 -5.964 23.223 -8.015 1.00 35.52 C HETATM 229 CG PHL A 17 -6.952 22.560 -8.932 1.00 33.21 C HETATM 230 CD1 PHL A 17 -7.638 23.298 -9.883 1.00 64.13 C HETATM 231 CD2 PHL A 17 -7.196 21.199 -8.842 1.00 61.21 C HETATM 232 CE1 PHL A 17 -8.547 22.691 -10.729 1.00 51.11 C HETATM 233 CE2 PHL A 17 -8.104 20.586 -9.685 1.00 43.53 C HETATM 234 CZ PHL A 17 -8.781 21.334 -10.629 1.00 70.31 C HETATM 0 HZ PHL A 17 -9.499 20.853 -11.294 1.00 70.31 H new HETATM 0 HO PHL A 17 -4.172 27.019 -7.576 1.00 64.11 H new HETATM 0 HE2 PHL A 17 -8.286 19.514 -9.605 1.00 43.53 H new HETATM 0 HE1 PHL A 17 -9.078 23.283 -11.474 1.00 51.11 H new HETATM 0 HD2 PHL A 17 -6.666 20.605 -8.098 1.00 61.21 H new HETATM 0 HD1 PHL A 17 -7.459 24.370 -9.965 1.00 64.13 H new HETATM 0 HC2 PHL A 17 -4.621 24.869 -6.788 1.00 43.34 H new HETATM 0 HC1 PHL A 17 -3.183 24.915 -7.789 1.00 43.34 H new HETATM 0 HB3 PHL A 17 -5.479 22.461 -7.405 1.00 35.52 H new HETATM 0 HB2 PHL A 17 -6.500 23.884 -7.333 1.00 35.52 H new HETATM 0 HA PHL A 17 -5.357 24.567 -9.579 1.00 12.35 H new TER 247 PHL A 17