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= -0.206 X(o=-0.21,f=-0.18) 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 1.696 0.913 -2.146 1.00 71.32 C HETATM 2 O ACE A 1 1.944 2.118 -2.122 1.00 53.45 O HETATM 3 CH3 ACE A 1 2.298 -0.021 -1.115 1.00 1.11 C HETATM 0 H1 ACE A 1 1.500 -0.509 -0.556 1.00 1.11 H new HETATM 0 H2 ACE A 1 2.903 -0.776 -1.617 1.00 1.11 H new HETATM 0 H3 ACE A 1 2.925 0.549 -0.430 1.00 1.11 H new ATOM 7 N PHE A 2 0.904 0.355 -3.056 1.00 14.13 N ATOM 8 CA PHE A 2 0.266 1.146 -4.102 1.00 63.33 C ATOM 9 C PHE A 2 -0.716 2.149 -3.504 1.00 64.13 C ATOM 10 O PHE A 2 -0.620 3.351 -3.752 1.00 23.52 O ATOM 11 CB PHE A 2 -0.460 0.231 -5.091 1.00 10.31 C ATOM 12 CG PHE A 2 -0.792 0.901 -6.394 1.00 63.50 C ATOM 13 CD1 PHE A 2 -1.886 1.744 -6.496 1.00 34.11 C ATOM 14 CD2 PHE A 2 -0.009 0.687 -7.517 1.00 25.22 C ATOM 15 CE1 PHE A 2 -2.194 2.360 -7.694 1.00 51.21 C ATOM 16 CE2 PHE A 2 -0.311 1.301 -8.718 1.00 32.13 C ATOM 17 CZ PHE A 2 -1.405 2.139 -8.806 1.00 1.51 C ATOM 0 H PHE A 2 0.689 -0.641 -3.090 1.00 14.13 H new ATOM 0 HA PHE A 2 1.043 1.698 -4.631 1.00 63.33 H new ATOM 0 HB2 PHE A 2 0.161 -0.643 -5.289 1.00 10.31 H new ATOM 0 HB3 PHE A 2 -1.381 -0.129 -4.632 1.00 10.31 H new ATOM 0 HD1 PHE A 2 -2.505 1.922 -5.629 1.00 34.11 H new ATOM 0 HD2 PHE A 2 0.848 0.032 -7.453 1.00 25.22 H new ATOM 0 HE1 PHE A 2 -3.051 3.014 -7.761 1.00 51.21 H new ATOM 0 HE2 PHE A 2 0.307 1.126 -9.586 1.00 32.13 H new ATOM 0 HZ PHE A 2 -1.643 2.621 -9.743 1.00 1.51 H new HETATM 27 N AIB A 3 -1.660 1.646 -2.716 1.00 60.42 N HETATM 28 CA AIB A 3 -2.660 2.497 -2.083 1.00 73.40 C HETATM 29 C AIB A 3 -1.964 3.617 -1.318 1.00 22.11 C HETATM 30 O AIB A 3 -2.311 4.789 -1.461 1.00 35.33 O HETATM 31 CB1 AIB A 3 -3.497 1.665 -1.117 1.00 31.23 C HETATM 32 CB2 AIB A 3 -3.566 3.098 -3.152 1.00 73.02 C HETATM 0 H AIB A 3 -1.753 0.653 -2.501 1.00 60.42 H new HETATM 0 HB11 AIB A 3 -4.245 2.301 -0.643 1.00 31.23 H new HETATM 0 HB12 AIB A 3 -3.995 0.864 -1.664 1.00 31.23 H new HETATM 0 HB13 AIB A 3 -2.850 1.235 -0.353 1.00 31.23 H new HETATM 0 HB21 AIB A 3 -4.314 3.734 -2.679 1.00 73.02 H new HETATM 0 HB22 AIB A 3 -2.968 3.692 -3.843 1.00 73.02 H new HETATM 0 HB23 AIB A 3 -4.064 2.297 -3.699 1.00 73.02 H new HETATM 40 N AIB A 4 -0.979 3.248 -0.506 1.00 3.34 N HETATM 41 CA AIB A 4 -0.233 4.222 0.282 1.00 12.53 C HETATM 42 C AIB A 4 0.482 5.192 -0.653 1.00 25.33 C HETATM 43 O AIB A 4 0.579 6.385 -0.369 1.00 44.33 O HETATM 44 CB1 AIB A 4 0.794 3.498 1.147 1.00 54.43 C HETATM 45 CB2 AIB A 4 -1.196 4.996 1.177 1.00 43.30 C HETATM 0 H AIB A 4 -0.679 2.282 -0.376 1.00 3.34 H new HETATM 0 HB11 AIB A 4 1.352 4.226 1.736 1.00 54.43 H new HETATM 0 HB12 AIB A 4 0.283 2.805 1.816 1.00 54.43 H new HETATM 0 HB13 AIB A 4 1.482 2.945 0.508 1.00 54.43 H new HETATM 0 HB21 AIB A 4 -0.639 5.724 1.766 1.00 43.30 H new HETATM 0 HB22 AIB A 4 -1.930 5.514 0.560 1.00 43.30 H new HETATM 0 HB23 AIB A 4 -1.708 4.304 1.845 1.00 43.30 H new HETATM 53 N AIB A 5 0.982 4.670 -1.768 1.00 61.11 N HETATM 54 CA AIB A 5 1.689 5.489 -2.745 1.00 41.30 C HETATM 55 C AIB A 5 0.799 6.651 -3.174 1.00 33.22 C HETATM 56 O AIB A 5 1.286 7.736 -3.490 1.00 22.43 O HETATM 57 CB1 AIB A 5 2.039 4.640 -3.963 1.00 13.32 C HETATM 58 CB2 AIB A 5 2.969 6.034 -2.120 1.00 64.25 C HETATM 0 H AIB A 5 0.911 3.684 -2.017 1.00 61.11 H new HETATM 0 HB11 AIB A 5 2.568 5.252 -4.694 1.00 13.32 H new HETATM 0 HB12 AIB A 5 2.675 3.810 -3.657 1.00 13.32 H new HETATM 0 HB13 AIB A 5 1.124 4.250 -4.410 1.00 13.32 H new HETATM 0 HB21 AIB A 5 3.498 6.646 -2.850 1.00 64.25 H new HETATM 0 HB22 AIB A 5 2.719 6.641 -1.250 1.00 64.25 H new HETATM 0 HB23 AIB A 5 3.606 5.204 -1.813 1.00 64.25 H new HETATM 66 N DIV A 6 -0.509 6.415 -3.182 1.00 53.32 N HETATM 67 CA DIV A 6 -1.468 7.442 -3.572 1.00 41.22 C HETATM 68 CB1 DIV A 6 -1.314 7.743 -5.059 1.00 71.34 C HETATM 69 CG1 DIV A 6 -1.271 6.506 -5.930 1.00 20.35 C HETATM 70 CB2 DIV A 6 -2.884 6.946 -3.298 1.00 2.44 C HETATM 71 C DIV A 6 -1.209 8.711 -2.768 1.00 2.44 C HETATM 72 O DIV A 6 -1.413 9.821 -3.257 1.00 51.41 O HETATM 0 HG13 DIV A 6 -0.426 5.884 -5.636 1.00 20.35 H new HETATM 0 HG12 DIV A 6 -2.196 5.943 -5.808 1.00 20.35 H new HETATM 0 HG11 DIV A 6 -1.160 6.800 -6.974 1.00 20.35 H new HETATM 0 HB23 DIV A 6 -3.069 6.039 -3.873 1.00 2.44 H new HETATM 0 HB22 DIV A 6 -2.995 6.731 -2.235 1.00 2.44 H new HETATM 0 HB21 DIV A 6 -3.601 7.713 -3.589 1.00 2.44 H new HETATM 0 HB12 DIV A 6 -2.143 8.374 -5.380 1.00 71.34 H new HETATM 0 HB11 DIV A 6 -0.399 8.316 -5.212 1.00 71.34 H new ATOM 82 N GLY A 7 -0.757 8.539 -1.529 1.00 11.21 N ATOM 83 CA GLY A 7 -0.477 9.680 -0.676 1.00 74.40 C ATOM 84 C GLY A 7 0.449 10.683 -1.335 1.00 33.25 C ATOM 85 O GLY A 7 0.320 11.890 -1.124 1.00 33.51 O ATOM 0 H GLY A 7 -0.580 7.630 -1.101 1.00 11.21 H new ATOM 0 HA2 GLY A 7 -1.414 10.172 -0.414 1.00 74.40 H new ATOM 0 HA3 GLY A 7 -0.028 9.333 0.255 1.00 74.40 H new ATOM 89 N LEU A 8 1.386 10.185 -2.133 1.00 24.53 N ATOM 90 CA LEU A 8 2.340 11.046 -2.824 1.00 31.24 C ATOM 91 C LEU A 8 1.680 11.753 -4.003 1.00 71.42 C ATOM 92 O LEU A 8 2.112 12.828 -4.416 1.00 4.31 O ATOM 93 CB LEU A 8 3.537 10.227 -3.310 1.00 3.33 C ATOM 94 CG LEU A 8 4.281 9.427 -2.241 1.00 24.55 C ATOM 95 CD1 LEU A 8 5.667 9.039 -2.732 1.00 63.21 C ATOM 96 CD2 LEU A 8 4.376 10.223 -0.947 1.00 73.41 C ATOM 0 H LEU A 8 1.506 9.189 -2.318 1.00 24.53 H new ATOM 0 HA LEU A 8 2.687 11.802 -2.119 1.00 31.24 H new ATOM 0 HB2 LEU A 8 3.191 9.535 -4.078 1.00 3.33 H new ATOM 0 HB3 LEU A 8 4.245 10.904 -3.787 1.00 3.33 H new ATOM 0 HG LEU A 8 3.719 8.514 -2.042 1.00 24.55 H new ATOM 0 HD11 LEU A 8 6.181 8.470 -1.957 1.00 63.21 H new ATOM 0 HD12 LEU A 8 5.577 8.429 -3.631 1.00 63.21 H new ATOM 0 HD13 LEU A 8 6.237 9.939 -2.960 1.00 63.21 H new ATOM 0 HD21 LEU A 8 4.909 9.637 -0.198 1.00 73.41 H new ATOM 0 HD22 LEU A 8 4.914 11.153 -1.131 1.00 73.41 H new ATOM 0 HD23 LEU A 8 3.373 10.449 -0.585 1.00 73.41 H new HETATM 108 N AIB A 9 0.629 11.141 -4.540 1.00 41.21 N HETATM 109 CA AIB A 9 -0.092 11.713 -5.671 1.00 11.03 C HETATM 110 C AIB A 9 -1.082 12.758 -5.166 1.00 62.04 C HETATM 111 O AIB A 9 -1.583 13.576 -5.938 1.00 21.44 O HETATM 112 CB1 AIB A 9 -0.848 10.609 -6.403 1.00 24.23 C HETATM 113 CB2 AIB A 9 0.899 12.370 -6.626 1.00 13.42 C HETATM 0 H AIB A 9 0.258 10.250 -4.210 1.00 41.21 H new HETATM 0 HB11 AIB A 9 -1.387 11.036 -7.249 1.00 24.23 H new HETATM 0 HB12 AIB A 9 -0.141 9.861 -6.763 1.00 24.23 H new HETATM 0 HB13 AIB A 9 -1.557 10.139 -5.721 1.00 24.23 H new HETATM 0 HB21 AIB A 9 0.360 12.798 -7.472 1.00 13.42 H new HETATM 0 HB22 AIB A 9 1.439 13.159 -6.103 1.00 13.42 H new HETATM 0 HB23 AIB A 9 1.606 11.623 -6.987 1.00 13.42 H new HETATM 121 N AIB A 10 -1.359 12.725 -3.867 1.00 63.20 N HETATM 122 CA AIB A 10 -2.289 13.669 -3.260 1.00 3.23 C HETATM 123 C AIB A 10 -1.798 15.093 -3.501 1.00 63.32 C HETATM 124 O AIB A 10 -2.515 15.941 -4.032 1.00 1.21 O HETATM 125 CB1 AIB A 10 -2.372 13.408 -1.760 1.00 25.35 C HETATM 126 CB2 AIB A 10 -3.670 13.495 -3.883 1.00 44.11 C HETATM 0 H AIB A 10 -0.953 12.055 -3.214 1.00 63.20 H new HETATM 0 HB11 AIB A 10 -3.067 14.114 -1.306 1.00 25.35 H new HETATM 0 HB12 AIB A 10 -2.723 12.391 -1.587 1.00 25.35 H new HETATM 0 HB13 AIB A 10 -1.385 13.533 -1.314 1.00 25.35 H new HETATM 0 HB21 AIB A 10 -4.366 14.201 -3.429 1.00 44.11 H new HETATM 0 HB22 AIB A 10 -3.612 13.682 -4.955 1.00 44.11 H new HETATM 0 HB23 AIB A 10 -4.021 12.478 -3.711 1.00 44.11 H new HETATM 134 N HYP A 11 -0.546 15.363 -3.103 1.00 64.32 N HETATM 135 CA HYP A 11 0.070 16.683 -3.267 1.00 14.23 C HETATM 136 C HYP A 11 0.026 17.168 -4.712 1.00 13.33 C HETATM 137 O HYP A 11 0.191 18.358 -4.981 1.00 73.42 O HETATM 138 CB HYP A 11 1.517 16.458 -2.822 1.00 72.20 C HETATM 139 CG HYP A 11 1.462 15.251 -1.950 1.00 54.20 C HETATM 140 CD HYP A 11 0.366 14.400 -2.463 1.00 61.44 C HETATM 141 OD1 HYP A 11 1.763 15.585 -0.589 1.00 71.04 O HETATM 0 HD23 HYP A 11 -0.127 13.853 -1.659 1.00 61.44 H new HETATM 0 HD22 HYP A 11 0.732 13.660 -3.175 1.00 61.44 H new HETATM 0 HG HYP A 11 2.253 14.502 -1.978 1.00 54.20 H new HETATM 0 HD1 HYP A 11 1.719 14.777 -0.036 1.00 71.04 H new HETATM 0 HB3 HYP A 11 2.174 16.299 -3.677 1.00 72.20 H new HETATM 0 HB2 HYP A 11 1.903 17.321 -2.280 1.00 72.20 H new HETATM 0 HA HYP A 11 -0.452 17.450 -2.694 1.00 14.23 H new ATOM 149 N GLN A 12 -0.198 16.240 -5.636 1.00 71.01 N ATOM 150 CA GLN A 12 -0.263 16.575 -7.054 1.00 32.51 C ATOM 151 C GLN A 12 -1.683 16.957 -7.458 1.00 51.41 C ATOM 152 O GLN A 12 -1.898 17.560 -8.510 1.00 34.55 O ATOM 153 CB GLN A 12 0.221 15.396 -7.900 1.00 75.14 C ATOM 154 CG GLN A 12 1.734 15.267 -7.956 1.00 2.23 C ATOM 155 CD GLN A 12 2.395 16.443 -8.649 1.00 32.43 C ATOM 156 OE1 GLN A 12 2.401 16.530 -9.877 1.00 0.51 O ATOM 157 NE2 GLN A 12 2.956 17.354 -7.863 1.00 52.51 N ATOM 0 H GLN A 12 -0.337 15.251 -5.429 1.00 71.01 H new ATOM 0 HA GLN A 12 0.388 17.431 -7.230 1.00 32.51 H new ATOM 0 HB2 GLN A 12 -0.199 14.474 -7.497 1.00 75.14 H new ATOM 0 HB3 GLN A 12 -0.164 15.505 -8.914 1.00 75.14 H new ATOM 0 HG2 GLN A 12 2.125 15.181 -6.942 1.00 2.23 H new ATOM 0 HG3 GLN A 12 1.997 14.347 -8.479 1.00 2.23 H new ATOM 0 HE21 GLN A 12 2.927 17.241 -6.850 1.00 52.51 H new ATOM 0 HE22 GLN A 12 3.416 18.167 -8.272 1.00 52.51 H new HETATM 166 N DIV A 13 -2.649 16.603 -6.616 1.00 45.52 N HETATM 167 CA DIV A 13 -4.048 16.910 -6.886 1.00 71.23 C HETATM 168 CB1 DIV A 13 -4.460 16.279 -8.212 1.00 44.15 C HETATM 169 CG1 DIV A 13 -3.704 15.011 -8.544 1.00 72.03 C HETATM 170 CB2 DIV A 13 -4.917 16.349 -5.765 1.00 63.24 C HETATM 171 C DIV A 13 -4.232 18.422 -6.964 1.00 22.33 C HETATM 172 O DIV A 13 -4.804 18.954 -7.915 1.00 14.23 O HETATM 0 HG13 DIV A 13 -2.638 15.229 -8.606 1.00 72.03 H new HETATM 0 HG12 DIV A 13 -3.878 14.269 -7.765 1.00 72.03 H new HETATM 0 HG11 DIV A 13 -4.051 14.620 -9.501 1.00 72.03 H new HETATM 0 HB23 DIV A 13 -4.786 15.268 -5.710 1.00 63.24 H new HETATM 0 HB22 DIV A 13 -4.623 16.799 -4.817 1.00 63.24 H new HETATM 0 HB21 DIV A 13 -5.963 16.578 -5.966 1.00 63.24 H new HETATM 0 HB12 DIV A 13 -5.527 16.058 -8.183 1.00 44.15 H new HETATM 0 HB11 DIV A 13 -4.306 17.003 -9.012 1.00 44.15 H new HETATM 182 N HYP A 14 -3.735 19.132 -5.940 1.00 31.31 N HETATM 183 CA HYP A 14 -3.832 20.593 -5.869 1.00 62.30 C HETATM 184 C HYP A 14 -2.728 21.286 -6.660 1.00 63.20 C HETATM 185 O HYP A 14 -2.706 22.511 -6.770 1.00 5.33 O HETATM 186 CB HYP A 14 -3.683 20.886 -4.374 1.00 33.10 C HETATM 187 CG HYP A 14 -2.953 19.708 -3.828 1.00 34.24 C HETATM 188 CD HYP A 14 -3.040 18.563 -4.773 1.00 33.12 C HETATM 189 OD1 HYP A 14 -3.571 19.232 -2.625 1.00 71.44 O HETATM 0 HD23 HYP A 14 -3.595 17.729 -4.343 1.00 33.12 H new HETATM 0 HD22 HYP A 14 -2.052 18.186 -5.039 1.00 33.12 H new HETATM 0 HG HYP A 14 -1.927 20.034 -3.657 1.00 34.24 H new HETATM 0 HD1 HYP A 14 -3.075 18.458 -2.287 1.00 71.44 H new HETATM 0 HB3 HYP A 14 -3.128 21.809 -4.205 1.00 33.10 H new HETATM 0 HB2 HYP A 14 -4.655 21.006 -3.895 1.00 33.10 H new HETATM 0 HA HYP A 14 -4.764 20.961 -6.299 1.00 62.30 H new HETATM 197 N AIB A 15 -1.813 20.493 -7.210 1.00 13.51 N HETATM 198 CA AIB A 15 -0.706 21.032 -7.991 1.00 75.34 C HETATM 199 C AIB A 15 -1.255 21.899 -9.120 1.00 31.25 C HETATM 200 O AIB A 15 -0.919 23.076 -9.251 1.00 24.24 O HETATM 201 CB1 AIB A 15 0.105 19.883 -8.582 1.00 11.15 C HETATM 202 CB2 AIB A 15 0.189 21.876 -7.090 1.00 54.05 C HETATM 0 H AIB A 15 -1.817 19.476 -7.129 1.00 13.51 H new HETATM 0 HB11 AIB A 15 0.933 20.285 -9.166 1.00 11.15 H new HETATM 0 HB12 AIB A 15 0.497 19.262 -7.776 1.00 11.15 H new HETATM 0 HB13 AIB A 15 -0.535 19.280 -9.226 1.00 11.15 H new HETATM 0 HB21 AIB A 15 1.017 22.279 -7.674 1.00 54.05 H new HETATM 0 HB22 AIB A 15 -0.391 22.697 -6.667 1.00 54.05 H new HETATM 0 HB23 AIB A 15 0.582 21.256 -6.284 1.00 54.05 H new ATOM 210 N PRO A 16 -2.121 21.306 -9.955 1.00 23.40 N ATOM 211 CA PRO A 16 -2.735 22.006 -11.087 1.00 20.02 C ATOM 212 C PRO A 16 -3.259 23.385 -10.700 1.00 33.40 C ATOM 213 O PRO A 16 -3.267 24.308 -11.514 1.00 60.14 O ATOM 214 CB PRO A 16 -3.892 21.087 -11.487 1.00 63.11 C ATOM 215 CG PRO A 16 -3.478 19.733 -11.024 1.00 24.12 C ATOM 216 CD PRO A 16 -2.567 19.906 -9.859 1.00 21.44 C ATOM 0 HA PRO A 16 -2.021 22.188 -11.890 1.00 20.02 H new ATOM 0 HB2 PRO A 16 -4.825 21.398 -11.017 1.00 63.11 H new ATOM 0 HB3 PRO A 16 -4.057 21.104 -12.564 1.00 63.11 H new ATOM 0 HG2 PRO A 16 -4.350 19.143 -10.742 1.00 24.12 H new ATOM 0 HG3 PRO A 16 -2.974 19.193 -11.826 1.00 24.12 H new ATOM 0 HD2 PRO A 16 -3.083 19.716 -8.918 1.00 21.44 H new ATOM 0 HD3 PRO A 16 -1.725 19.215 -9.906 1.00 21.44 H new HETATM 224 N PHL A 17 -3.697 23.517 -9.452 1.00 43.52 N HETATM 225 CA PHL A 17 -4.223 24.784 -8.958 1.00 14.15 C HETATM 226 C PHL A 17 -3.262 25.420 -7.958 1.00 23.11 C HETATM 227 O PHL A 17 -3.536 26.817 -7.797 1.00 4.20 O HETATM 228 CB PHL A 17 -5.590 24.572 -8.303 1.00 71.32 C HETATM 229 CG PHL A 17 -6.637 24.063 -9.253 1.00 1.42 C HETATM 230 CD1 PHL A 17 -7.177 24.896 -10.220 1.00 31.14 C HETATM 231 CD2 PHL A 17 -7.081 22.753 -9.178 1.00 51.02 C HETATM 232 CE1 PHL A 17 -8.140 24.431 -11.095 1.00 53.24 C HETATM 233 CE2 PHL A 17 -8.044 22.283 -10.051 1.00 64.34 C HETATM 234 CZ PHL A 17 -8.575 23.123 -11.010 1.00 43.03 C HETATM 0 HZ PHL A 17 -9.336 22.754 -11.698 1.00 43.03 H new HETATM 0 HO PHL A 17 -2.908 27.201 -7.150 1.00 4.20 H new HETATM 0 HE2 PHL A 17 -8.384 21.250 -9.983 1.00 64.34 H new HETATM 0 HE1 PHL A 17 -8.556 25.096 -11.852 1.00 53.24 H new HETATM 0 HD2 PHL A 17 -6.666 22.086 -8.422 1.00 51.02 H new HETATM 0 HD1 PHL A 17 -6.838 25.930 -10.291 1.00 31.14 H new HETATM 0 HC2 PHL A 17 -3.348 24.916 -6.995 1.00 23.11 H new HETATM 0 HC1 PHL A 17 -2.235 25.284 -8.298 1.00 23.11 H new HETATM 0 HB3 PHL A 17 -5.484 23.866 -7.479 1.00 71.32 H new HETATM 0 HB2 PHL A 17 -5.928 25.515 -7.873 1.00 71.32 H new HETATM 0 HA PHL A 17 -4.334 25.458 -9.807 1.00 14.15 H new TER 247 PHL A 17