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= -0.351 X(o=-0.35,f=0) USER MOD Single : A 14 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 17 PHL O : rot -88:sc= 0.346 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.630 0.929 -2.236 1.00 1.42 C HETATM 2 O ACE A 1 1.873 2.136 -2.188 1.00 34.40 O HETATM 3 CH3 ACE A 1 2.224 -0.020 -1.214 1.00 40.22 C HETATM 0 H1 ACE A 1 1.421 -0.520 -0.672 1.00 40.22 H new HETATM 0 H2 ACE A 1 2.838 -0.764 -1.722 1.00 40.22 H new HETATM 0 H3 ACE A 1 2.841 0.541 -0.512 1.00 40.22 H new ATOM 7 N PHE A 2 0.851 0.385 -3.164 1.00 73.12 N ATOM 8 CA PHE A 2 0.222 1.191 -4.204 1.00 44.41 C ATOM 9 C PHE A 2 -0.770 2.180 -3.600 1.00 12.50 C ATOM 10 O PHE A 2 -0.676 3.387 -3.825 1.00 60.43 O ATOM 11 CB PHE A 2 -0.489 0.292 -5.217 1.00 31.22 C ATOM 12 CG PHE A 2 -0.815 0.985 -6.509 1.00 60.40 C ATOM 13 CD1 PHE A 2 -1.842 1.912 -6.573 1.00 41.52 C ATOM 14 CD2 PHE A 2 -0.095 0.707 -7.660 1.00 4.43 C ATOM 15 CE1 PHE A 2 -2.144 2.552 -7.761 1.00 12.14 C ATOM 16 CE2 PHE A 2 -0.392 1.344 -8.850 1.00 0.22 C ATOM 17 CZ PHE A 2 -1.419 2.267 -8.901 1.00 22.33 C ATOM 0 H PHE A 2 0.640 -0.611 -3.218 1.00 73.12 H new ATOM 0 HA PHE A 2 1.004 1.753 -4.715 1.00 44.41 H new ATOM 0 HB2 PHE A 2 0.140 -0.573 -5.427 1.00 31.22 H new ATOM 0 HB3 PHE A 2 -1.411 -0.084 -4.773 1.00 31.22 H new ATOM 0 HD1 PHE A 2 -2.414 2.138 -5.685 1.00 41.52 H new ATOM 0 HD2 PHE A 2 0.707 -0.015 -7.627 1.00 4.43 H new ATOM 0 HE1 PHE A 2 -2.946 3.274 -7.797 1.00 12.14 H new ATOM 0 HE2 PHE A 2 0.178 1.120 -9.740 1.00 0.22 H new ATOM 0 HZ PHE A 2 -1.654 2.764 -9.830 1.00 22.33 H new HETATM 27 N AIB A 3 -1.722 1.660 -2.832 1.00 3.01 N HETATM 28 CA AIB A 3 -2.732 2.496 -2.196 1.00 14.15 C HETATM 29 C AIB A 3 -2.049 3.605 -1.403 1.00 10.31 C HETATM 30 O AIB A 3 -2.399 4.778 -1.529 1.00 55.22 O HETATM 31 CB1 AIB A 3 -3.577 1.645 -1.254 1.00 31.53 C HETATM 32 CB2 AIB A 3 -3.628 3.113 -3.264 1.00 74.04 C HETATM 0 H AIB A 3 -1.815 0.663 -2.635 1.00 3.01 H new HETATM 0 HB11 AIB A 3 -4.333 2.270 -0.778 1.00 31.53 H new HETATM 0 HB12 AIB A 3 -4.066 0.852 -1.820 1.00 31.53 H new HETATM 0 HB13 AIB A 3 -2.937 1.204 -0.490 1.00 31.53 H new HETATM 0 HB21 AIB A 3 -4.384 3.738 -2.788 1.00 74.04 H new HETATM 0 HB22 AIB A 3 -3.025 3.722 -3.938 1.00 74.04 H new HETATM 0 HB23 AIB A 3 -4.117 2.321 -3.831 1.00 74.04 H new HETATM 40 N AIB A 4 -1.072 3.226 -0.586 1.00 1.02 N HETATM 41 CA AIB A 4 -0.339 4.189 0.228 1.00 72.14 C HETATM 42 C AIB A 4 0.383 5.177 -0.682 1.00 3.01 C HETATM 43 O AIB A 4 0.473 6.366 -0.376 1.00 72.33 O HETATM 44 CB1 AIB A 4 0.680 3.453 1.091 1.00 43.40 C HETATM 45 CB2 AIB A 4 -1.315 4.943 1.125 1.00 40.34 C HETATM 0 H AIB A 4 -0.769 2.259 -0.470 1.00 1.02 H new HETATM 0 HB11 AIB A 4 1.228 4.172 1.700 1.00 43.40 H new HETATM 0 HB12 AIB A 4 0.164 2.746 1.741 1.00 43.40 H new HETATM 0 HB13 AIB A 4 1.378 2.914 0.450 1.00 43.40 H new HETATM 0 HB21 AIB A 4 -0.768 5.663 1.734 1.00 40.34 H new HETATM 0 HB22 AIB A 4 -2.044 5.469 0.508 1.00 40.34 H new HETATM 0 HB23 AIB A 4 -1.832 4.237 1.775 1.00 40.34 H new HETATM 53 N AIB A 5 0.897 4.677 -1.801 1.00 23.23 N HETATM 54 CA AIB A 5 1.612 5.516 -2.755 1.00 22.11 C HETATM 55 C AIB A 5 0.722 6.681 -3.174 1.00 72.12 C HETATM 56 O AIB A 5 1.208 7.773 -3.466 1.00 64.23 O HETATM 57 CB1 AIB A 5 1.980 4.690 -3.983 1.00 32.52 C HETATM 58 CB2 AIB A 5 2.883 6.055 -2.106 1.00 34.11 C HETATM 0 H AIB A 5 0.832 3.695 -2.069 1.00 23.23 H new HETATM 0 HB11 AIB A 5 2.515 5.317 -4.696 1.00 32.52 H new HETATM 0 HB12 AIB A 5 2.616 3.857 -3.684 1.00 32.52 H new HETATM 0 HB13 AIB A 5 1.072 4.305 -4.448 1.00 32.52 H new HETATM 0 HB21 AIB A 5 3.418 6.682 -2.819 1.00 34.11 H new HETATM 0 HB22 AIB A 5 2.621 6.646 -1.228 1.00 34.11 H new HETATM 0 HB23 AIB A 5 3.520 5.223 -1.806 1.00 34.11 H new HETATM 66 N DIV A 6 -0.585 6.440 -3.201 1.00 41.44 N HETATM 67 CA DIV A 6 -1.543 7.470 -3.585 1.00 74.10 C HETATM 68 CB1 DIV A 6 -1.372 7.798 -5.064 1.00 40.14 C HETATM 69 CG1 DIV A 6 -1.312 6.577 -5.956 1.00 55.43 C HETATM 70 CB2 DIV A 6 -2.960 6.963 -3.338 1.00 32.24 C HETATM 71 C DIV A 6 -1.300 8.725 -2.754 1.00 54.53 C HETATM 72 O DIV A 6 -1.508 9.843 -3.225 1.00 14.15 O HETATM 0 HG13 DIV A 6 -0.467 5.953 -5.663 1.00 55.43 H new HETATM 0 HG12 DIV A 6 -2.236 6.007 -5.855 1.00 55.43 H new HETATM 0 HG11 DIV A 6 -1.190 6.890 -6.993 1.00 55.43 H new HETATM 0 HB23 DIV A 6 -3.134 6.066 -3.932 1.00 32.24 H new HETATM 0 HB22 DIV A 6 -3.083 6.728 -2.281 1.00 32.24 H new HETATM 0 HB21 DIV A 6 -3.677 7.732 -3.625 1.00 32.24 H new HETATM 0 HB12 DIV A 6 -2.200 8.431 -5.385 1.00 40.14 H new HETATM 0 HB11 DIV A 6 -0.458 8.378 -5.195 1.00 40.14 H new ATOM 82 N GLY A 7 -0.858 8.533 -1.515 1.00 75.00 N ATOM 83 CA GLY A 7 -0.595 9.659 -0.638 1.00 64.13 C ATOM 84 C GLY A 7 0.348 10.670 -1.260 1.00 62.35 C ATOM 85 O GLY A 7 0.229 11.872 -1.019 1.00 61.31 O ATOM 0 H GLY A 7 -0.677 7.618 -1.103 1.00 75.00 H new ATOM 0 HA2 GLY A 7 -1.536 10.150 -0.389 1.00 64.13 H new ATOM 0 HA3 GLY A 7 -0.168 9.296 0.297 1.00 64.13 H new ATOM 89 N LEU A 8 1.289 10.183 -2.062 1.00 40.23 N ATOM 90 CA LEU A 8 2.258 11.053 -2.720 1.00 61.23 C ATOM 91 C LEU A 8 1.624 11.779 -3.902 1.00 70.55 C ATOM 92 O LEU A 8 2.097 12.835 -4.321 1.00 74.20 O ATOM 93 CB LEU A 8 3.464 10.239 -3.194 1.00 12.22 C ATOM 94 CG LEU A 8 4.626 10.124 -2.207 1.00 12.55 C ATOM 95 CD1 LEU A 8 4.370 9.006 -1.209 1.00 21.33 C ATOM 96 CD2 LEU A 8 5.934 9.892 -2.948 1.00 24.14 C ATOM 0 H LEU A 8 1.402 9.191 -2.272 1.00 40.23 H new ATOM 0 HA LEU A 8 2.591 11.797 -1.997 1.00 61.23 H new ATOM 0 HB2 LEU A 8 3.124 9.234 -3.442 1.00 12.22 H new ATOM 0 HB3 LEU A 8 3.839 10.685 -4.115 1.00 12.22 H new ATOM 0 HG LEU A 8 4.705 11.062 -1.657 1.00 12.55 H new ATOM 0 HD11 LEU A 8 5.208 8.939 -0.515 1.00 21.33 H new ATOM 0 HD12 LEU A 8 3.455 9.215 -0.655 1.00 21.33 H new ATOM 0 HD13 LEU A 8 4.264 8.061 -1.741 1.00 21.33 H new ATOM 0 HD21 LEU A 8 6.750 9.813 -2.230 1.00 24.14 H new ATOM 0 HD22 LEU A 8 5.867 8.969 -3.524 1.00 24.14 H new ATOM 0 HD23 LEU A 8 6.124 10.728 -3.622 1.00 24.14 H new HETATM 108 N AIB A 9 0.550 11.205 -4.435 1.00 13.20 N HETATM 109 CA AIB A 9 -0.151 11.799 -5.567 1.00 62.35 C HETATM 110 C AIB A 9 -1.099 12.883 -5.067 1.00 52.00 C HETATM 111 O AIB A 9 -1.568 13.717 -5.841 1.00 45.30 O HETATM 112 CB1 AIB A 9 -0.949 10.721 -6.293 1.00 62.42 C HETATM 113 CB2 AIB A 9 0.863 12.413 -6.527 1.00 10.21 C HETATM 0 H AIB A 9 0.147 10.330 -4.101 1.00 13.20 H new HETATM 0 HB11 AIB A 9 -1.473 11.164 -7.139 1.00 62.42 H new HETATM 0 HB12 AIB A 9 -0.271 9.946 -6.651 1.00 62.42 H new HETATM 0 HB13 AIB A 9 -1.673 10.281 -5.608 1.00 62.42 H new HETATM 0 HB21 AIB A 9 0.340 12.857 -7.374 1.00 10.21 H new HETATM 0 HB22 AIB A 9 1.435 13.183 -6.009 1.00 10.21 H new HETATM 0 HB23 AIB A 9 1.540 11.638 -6.885 1.00 10.21 H new HETATM 121 N AIB A 10 -1.378 12.865 -3.768 1.00 31.43 N HETATM 122 CA AIB A 10 -2.271 13.846 -3.164 1.00 2.41 C HETATM 123 C AIB A 10 -1.725 15.249 -3.409 1.00 65.13 C HETATM 124 O AIB A 10 -2.408 16.123 -3.942 1.00 41.33 O HETATM 125 CB1 AIB A 10 -2.365 13.593 -1.663 1.00 63.20 C HETATM 126 CB2 AIB A 10 -3.657 13.724 -3.788 1.00 11.42 C HETATM 0 H AIB A 10 -0.998 12.181 -3.113 1.00 31.43 H new HETATM 0 HB11 AIB A 10 -3.033 14.327 -1.211 1.00 63.20 H new HETATM 0 HB12 AIB A 10 -2.755 12.591 -1.487 1.00 63.20 H new HETATM 0 HB13 AIB A 10 -1.375 13.681 -1.217 1.00 63.20 H new HETATM 0 HB21 AIB A 10 -4.325 14.457 -3.337 1.00 11.42 H new HETATM 0 HB22 AIB A 10 -3.590 13.906 -4.861 1.00 11.42 H new HETATM 0 HB23 AIB A 10 -4.048 12.722 -3.613 1.00 11.42 H new HETATM 134 N HYP A 11 -0.463 15.471 -3.012 1.00 62.20 N HETATM 135 CA HYP A 11 0.204 16.766 -3.179 1.00 74.31 C HETATM 136 C HYP A 11 0.178 17.248 -4.625 1.00 43.34 C HETATM 137 O HYP A 11 0.388 18.430 -4.898 1.00 65.20 O HETATM 138 CB HYP A 11 1.641 16.485 -2.734 1.00 61.12 C HETATM 139 CG HYP A 11 1.539 15.284 -1.859 1.00 31.13 C HETATM 140 CD HYP A 11 0.411 14.474 -2.370 1.00 14.45 C HETATM 141 OD1 HYP A 11 1.836 15.613 -0.496 1.00 40.20 O HETATM 0 HD23 HYP A 11 -0.103 13.948 -1.565 1.00 14.45 H new HETATM 0 HD22 HYP A 11 0.748 13.719 -3.080 1.00 14.45 H new HETATM 0 HG HYP A 11 2.308 14.512 -1.888 1.00 31.13 H new HETATM 0 HD1 HYP A 11 1.761 14.809 0.059 1.00 40.20 H new HETATM 0 HB3 HYP A 11 2.291 16.298 -3.589 1.00 61.12 H new HETATM 0 HB2 HYP A 11 2.061 17.334 -2.194 1.00 61.12 H new HETATM 0 HA HYP A 11 -0.286 17.554 -2.608 1.00 74.31 H new ATOM 149 N GLN A 12 -0.080 16.327 -5.547 1.00 75.35 N ATOM 150 CA GLN A 12 -0.133 16.660 -6.966 1.00 62.21 C ATOM 151 C GLN A 12 -1.536 17.098 -7.371 1.00 13.21 C ATOM 152 O GLN A 12 -1.728 17.707 -8.423 1.00 64.54 O ATOM 153 CB GLN A 12 0.303 15.460 -7.810 1.00 10.44 C ATOM 154 CG GLN A 12 1.810 15.272 -7.866 1.00 43.14 C ATOM 155 CD GLN A 12 2.475 16.186 -8.877 1.00 70.10 C ATOM 156 OE1 GLN A 12 2.733 15.790 -10.014 1.00 23.41 O ATOM 157 NE2 GLN A 12 2.756 17.417 -8.467 1.00 53.43 N ATOM 0 H GLN A 12 -0.256 15.344 -5.337 1.00 75.35 H new ATOM 0 HA GLN A 12 0.552 17.489 -7.144 1.00 62.21 H new ATOM 0 HB2 GLN A 12 -0.153 14.557 -7.405 1.00 10.44 H new ATOM 0 HB3 GLN A 12 -0.078 15.582 -8.824 1.00 10.44 H new ATOM 0 HG2 GLN A 12 2.233 15.460 -6.879 1.00 43.14 H new ATOM 0 HG3 GLN A 12 2.034 14.235 -8.117 1.00 43.14 H new ATOM 0 HE21 GLN A 12 2.525 17.703 -7.516 1.00 53.43 H new ATOM 0 HE22 GLN A 12 3.203 18.077 -9.103 1.00 53.43 H new HETATM 166 N DIV A 13 -2.515 16.785 -6.528 1.00 60.43 N HETATM 167 CA DIV A 13 -3.901 17.146 -6.799 1.00 32.11 C HETATM 168 CB1 DIV A 13 -4.337 16.532 -8.125 1.00 41.12 C HETATM 169 CG1 DIV A 13 -3.632 15.235 -8.457 1.00 1.21 C HETATM 170 CB2 DIV A 13 -4.792 16.620 -5.678 1.00 62.32 C HETATM 171 C DIV A 13 -4.025 18.664 -6.876 1.00 71.12 C HETATM 172 O DIV A 13 -4.573 19.219 -7.829 1.00 32.21 O HETATM 0 HG13 DIV A 13 -2.558 15.410 -8.519 1.00 1.21 H new HETATM 0 HG12 DIV A 13 -3.835 14.501 -7.678 1.00 1.21 H new HETATM 0 HG11 DIV A 13 -3.994 14.859 -9.414 1.00 1.21 H new HETATM 0 HB23 DIV A 13 -4.704 15.535 -5.622 1.00 62.32 H new HETATM 0 HB22 DIV A 13 -4.481 17.059 -4.730 1.00 62.32 H new HETATM 0 HB21 DIV A 13 -5.829 16.890 -5.880 1.00 62.32 H new HETATM 0 HB12 DIV A 13 -5.412 16.354 -8.096 1.00 41.12 H new HETATM 0 HB11 DIV A 13 -4.154 17.250 -8.925 1.00 41.12 H new HETATM 182 N HYP A 14 -3.504 19.354 -5.850 1.00 72.44 N HETATM 183 CA HYP A 14 -3.544 20.817 -5.779 1.00 44.23 C HETATM 184 C HYP A 14 -2.419 21.467 -6.578 1.00 61.10 C HETATM 185 O HYP A 14 -2.352 22.690 -6.692 1.00 12.54 O HETATM 186 CB HYP A 14 -3.374 21.104 -4.285 1.00 43.44 C HETATM 187 CG HYP A 14 -2.682 19.901 -3.745 1.00 32.25 C HETATM 188 CD HYP A 14 -2.836 18.758 -4.681 1.00 71.53 C HETATM 189 OD1 HYP A 14 -2.950 19.738 -2.346 1.00 70.02 O HETATM 0 HD23 HYP A 14 -3.433 17.959 -4.242 1.00 71.53 H new HETATM 0 HD22 HYP A 14 -1.872 18.326 -4.948 1.00 71.53 H new HETATM 0 HG HYP A 14 -1.598 20.009 -3.721 1.00 32.25 H new HETATM 0 HD1 HYP A 14 -2.486 18.941 -2.015 1.00 70.02 H new HETATM 0 HB3 HYP A 14 -2.786 22.007 -4.120 1.00 43.44 H new HETATM 0 HB2 HYP A 14 -4.338 21.258 -3.799 1.00 43.44 H new HETATM 0 HA HYP A 14 -4.463 21.221 -6.203 1.00 44.23 H new HETATM 197 N AIB A 15 -1.537 20.640 -7.130 1.00 31.11 N HETATM 198 CA AIB A 15 -0.415 21.135 -7.919 1.00 32.33 C HETATM 199 C AIB A 15 -0.937 22.017 -9.048 1.00 35.41 C HETATM 200 O AIB A 15 -0.565 23.183 -9.181 1.00 32.33 O HETATM 201 CB1 AIB A 15 0.351 19.955 -8.508 1.00 4.32 C HETATM 202 CB2 AIB A 15 0.514 21.950 -7.025 1.00 70.33 C HETATM 0 H AIB A 15 -1.578 19.624 -7.045 1.00 31.11 H new HETATM 0 HB11 AIB A 15 1.190 20.324 -9.098 1.00 4.32 H new HETATM 0 HB12 AIB A 15 0.724 19.324 -7.701 1.00 4.32 H new HETATM 0 HB13 AIB A 15 -0.313 19.372 -9.146 1.00 4.32 H new HETATM 0 HB21 AIB A 15 1.353 22.320 -7.614 1.00 70.33 H new HETATM 0 HB22 AIB A 15 -0.034 22.793 -6.603 1.00 70.33 H new HETATM 0 HB23 AIB A 15 0.887 21.320 -6.218 1.00 70.33 H new ATOM 210 N PRO A 16 -1.821 21.449 -9.882 1.00 71.02 N ATOM 211 CA PRO A 16 -2.414 22.166 -11.015 1.00 11.22 C ATOM 212 C PRO A 16 -3.466 23.178 -10.574 1.00 2.34 C ATOM 213 O PRO A 16 -3.931 23.993 -11.371 1.00 4.32 O ATOM 214 CB PRO A 16 -3.059 21.051 -11.842 1.00 43.44 C ATOM 215 CG PRO A 16 -3.342 19.967 -10.861 1.00 63.33 C ATOM 216 CD PRO A 16 -2.310 20.063 -9.784 1.00 2.43 C ATOM 0 HA PRO A 16 -1.672 22.747 -11.563 1.00 11.22 H new ATOM 0 HB2 PRO A 16 -3.973 21.395 -12.326 1.00 43.44 H new ATOM 0 HB3 PRO A 16 -2.391 20.706 -12.631 1.00 43.44 H new ATOM 0 HG2 PRO A 16 -4.343 20.077 -10.445 1.00 63.33 H new ATOM 0 HG3 PRO A 16 -3.303 18.991 -11.345 1.00 63.33 H new ATOM 0 HD2 PRO A 16 -2.737 19.859 -8.802 1.00 2.43 H new ATOM 0 HD3 PRO A 16 -1.505 19.344 -9.937 1.00 2.43 H new HETATM 224 N PHL A 17 -3.837 23.121 -9.299 1.00 0.32 N HETATM 225 CA PHL A 17 -4.835 24.033 -8.752 1.00 2.24 C HETATM 226 C PHL A 17 -4.245 24.869 -7.619 1.00 72.40 C HETATM 227 O PHL A 17 -2.897 25.254 -7.912 1.00 4.41 O HETATM 228 CB PHL A 17 -6.048 23.251 -8.245 1.00 73.21 C HETATM 229 CG PHL A 17 -7.104 23.039 -9.292 1.00 33.51 C HETATM 230 CD1 PHL A 17 -8.231 23.843 -9.331 1.00 15.21 C HETATM 231 CD2 PHL A 17 -6.970 22.034 -10.237 1.00 21.24 C HETATM 232 CE1 PHL A 17 -9.205 23.651 -10.293 1.00 70.21 C HETATM 233 CE2 PHL A 17 -7.940 21.837 -11.201 1.00 42.03 C HETATM 234 CZ PHL A 17 -9.059 22.646 -11.229 1.00 33.42 C HETATM 0 HZ PHL A 17 -9.826 22.492 -11.988 1.00 33.42 H new HETATM 0 HO PHL A 17 -2.282 24.558 -7.597 1.00 4.41 H new HETATM 0 HE2 PHL A 17 -7.822 21.044 -11.939 1.00 42.03 H new HETATM 0 HE1 PHL A 17 -10.087 24.292 -10.313 1.00 70.21 H new HETATM 0 HD2 PHL A 17 -6.089 21.392 -10.219 1.00 21.24 H new HETATM 0 HD1 PHL A 17 -8.351 24.637 -8.594 1.00 15.21 H new HETATM 0 HC2 PHL A 17 -4.855 25.759 -7.463 1.00 72.40 H new HETATM 0 HC1 PHL A 17 -4.270 24.299 -6.690 1.00 72.40 H new HETATM 0 HB3 PHL A 17 -5.716 22.282 -7.873 1.00 73.21 H new HETATM 0 HB2 PHL A 17 -6.486 23.783 -7.401 1.00 73.21 H new HETATM 0 HA PHL A 17 -5.152 24.705 -9.549 1.00 2.24 H new TER 247 PHL A 17