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= -0.187 X(o=-0.19,f=-0.042) 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 1.421 0.897 -2.208 1.00 73.42 C HETATM 2 O ACE A 1 1.686 2.097 -2.140 1.00 31.11 O HETATM 3 CH3 ACE A 1 1.983 -0.079 -1.193 1.00 15.42 C HETATM 0 H1 ACE A 1 1.164 -0.571 -0.669 1.00 15.42 H new HETATM 0 H2 ACE A 1 2.589 -0.827 -1.704 1.00 15.42 H new HETATM 0 H3 ACE A 1 2.602 0.459 -0.475 1.00 15.42 H new ATOM 7 N PHE A 2 0.643 0.381 -3.154 1.00 62.44 N ATOM 8 CA PHE A 2 0.044 1.214 -4.191 1.00 24.15 C ATOM 9 C PHE A 2 -0.904 2.242 -3.581 1.00 32.10 C ATOM 10 O PHE A 2 -0.767 3.443 -3.813 1.00 75.30 O ATOM 11 CB PHE A 2 -0.707 0.346 -5.202 1.00 35.14 C ATOM 12 CG PHE A 2 -1.005 1.052 -6.494 1.00 23.23 C ATOM 13 CD1 PHE A 2 0.010 1.335 -7.393 1.00 63.23 C ATOM 14 CD2 PHE A 2 -2.299 1.433 -6.808 1.00 73.23 C ATOM 15 CE1 PHE A 2 -0.260 1.984 -8.583 1.00 61.14 C ATOM 16 CE2 PHE A 2 -2.575 2.082 -7.997 1.00 35.41 C ATOM 17 CZ PHE A 2 -1.554 2.359 -8.885 1.00 35.31 C ATOM 0 H PHE A 2 0.412 -0.610 -3.224 1.00 62.44 H new ATOM 0 HA PHE A 2 0.846 1.745 -4.705 1.00 24.15 H new ATOM 0 HB2 PHE A 2 -0.117 -0.546 -5.412 1.00 35.14 H new ATOM 0 HB3 PHE A 2 -1.643 0.011 -4.756 1.00 35.14 H new ATOM 0 HD1 PHE A 2 1.024 1.045 -7.161 1.00 63.23 H new ATOM 0 HD2 PHE A 2 -3.101 1.221 -6.117 1.00 73.23 H new ATOM 0 HE1 PHE A 2 0.540 2.198 -9.276 1.00 61.14 H new ATOM 0 HE2 PHE A 2 -3.588 2.372 -8.231 1.00 35.41 H new ATOM 0 HZ PHE A 2 -1.767 2.868 -9.813 1.00 35.31 H new HETATM 27 N AIB A 3 -1.866 1.761 -2.801 1.00 34.33 N HETATM 28 CA AIB A 3 -2.839 2.637 -2.158 1.00 24.30 C HETATM 29 C AIB A 3 -2.106 3.725 -1.380 1.00 51.03 C HETATM 30 O AIB A 3 -2.419 4.909 -1.505 1.00 72.55 O HETATM 31 CB1 AIB A 3 -3.702 1.822 -1.201 1.00 74.01 C HETATM 32 CB2 AIB A 3 -3.724 3.279 -3.220 1.00 51.43 C HETATM 0 H AIB A 3 -1.993 0.769 -2.599 1.00 34.33 H new HETATM 0 HB11 AIB A 3 -4.429 2.476 -0.720 1.00 74.01 H new HETATM 0 HB12 AIB A 3 -4.225 1.044 -1.756 1.00 74.01 H new HETATM 0 HB13 AIB A 3 -3.069 1.363 -0.442 1.00 74.01 H new HETATM 0 HB21 AIB A 3 -4.451 3.934 -2.740 1.00 51.43 H new HETATM 0 HB22 AIB A 3 -3.107 3.862 -3.904 1.00 51.43 H new HETATM 0 HB23 AIB A 3 -4.247 2.501 -3.776 1.00 51.43 H new HETATM 40 N AIB A 4 -1.129 3.316 -0.577 1.00 74.12 N HETATM 41 CA AIB A 4 -0.352 4.256 0.221 1.00 52.40 C HETATM 42 C AIB A 4 0.387 5.218 -0.703 1.00 62.14 C HETATM 43 O AIB A 4 0.526 6.403 -0.400 1.00 73.55 O HETATM 44 CB1 AIB A 4 0.657 3.490 1.070 1.00 53.12 C HETATM 45 CB2 AIB A 4 -1.288 5.045 1.131 1.00 22.24 C HETATM 0 H AIB A 4 -0.857 2.340 -0.462 1.00 74.12 H new HETATM 0 HB11 AIB A 4 1.238 4.193 1.667 1.00 53.12 H new HETATM 0 HB12 AIB A 4 0.129 2.803 1.731 1.00 53.12 H new HETATM 0 HB13 AIB A 4 1.326 2.926 0.420 1.00 53.12 H new HETATM 0 HB21 AIB A 4 -0.708 5.748 1.728 1.00 22.24 H new HETATM 0 HB22 AIB A 4 -2.009 5.593 0.524 1.00 22.24 H new HETATM 0 HB23 AIB A 4 -1.817 4.358 1.792 1.00 22.24 H new HETATM 53 N AIB A 5 0.860 4.699 -1.832 1.00 4.51 N HETATM 54 CA AIB A 5 1.586 5.512 -2.801 1.00 10.23 C HETATM 55 C AIB A 5 0.724 6.700 -3.215 1.00 32.00 C HETATM 56 O AIB A 5 1.237 7.776 -3.521 1.00 24.50 O HETATM 57 CB1 AIB A 5 1.913 4.669 -4.028 1.00 70.34 C HETATM 58 CB2 AIB A 5 2.880 6.018 -2.172 1.00 41.11 C HETATM 0 H AIB A 5 0.754 3.720 -2.098 1.00 4.51 H new HETATM 0 HB11 AIB A 5 2.456 5.276 -4.753 1.00 70.34 H new HETATM 0 HB12 AIB A 5 2.529 3.820 -3.732 1.00 70.34 H new HETATM 0 HB13 AIB A 5 0.988 4.307 -4.478 1.00 70.34 H new HETATM 0 HB21 AIB A 5 3.423 6.626 -2.896 1.00 41.11 H new HETATM 0 HB22 AIB A 5 2.647 6.621 -1.294 1.00 41.11 H new HETATM 0 HB23 AIB A 5 3.497 5.169 -1.876 1.00 41.11 H new HETATM 66 N DIV A 6 -0.590 6.497 -3.222 1.00 43.32 N HETATM 67 CA DIV A 6 -1.523 7.552 -3.599 1.00 34.31 C HETATM 68 CB1 DIV A 6 -1.365 7.864 -5.083 1.00 54.13 C HETATM 69 CG1 DIV A 6 -1.355 6.636 -5.966 1.00 64.25 C HETATM 70 CB2 DIV A 6 -2.950 7.088 -3.326 1.00 55.40 C HETATM 71 C DIV A 6 -1.231 8.806 -2.782 1.00 21.44 C HETATM 72 O DIV A 6 -1.409 9.925 -3.259 1.00 5.41 O HETATM 0 HG13 DIV A 6 -0.525 5.990 -5.681 1.00 64.25 H new HETATM 0 HG12 DIV A 6 -2.294 6.095 -5.847 1.00 64.25 H new HETATM 0 HG11 DIV A 6 -1.239 6.937 -7.007 1.00 64.25 H new HETATM 0 HB23 DIV A 6 -3.159 6.192 -3.910 1.00 55.40 H new HETATM 0 HB22 DIV A 6 -3.063 6.864 -2.265 1.00 55.40 H new HETATM 0 HB21 DIV A 6 -3.649 7.876 -3.607 1.00 55.40 H new HETATM 0 HB12 DIV A 6 -2.178 8.519 -5.396 1.00 54.13 H new HETATM 0 HB11 DIV A 6 -0.437 8.415 -5.232 1.00 54.13 H new ATOM 82 N GLY A 7 -0.781 8.609 -1.546 1.00 1.01 N ATOM 83 CA GLY A 7 -0.471 9.733 -0.682 1.00 31.03 C ATOM 84 C GLY A 7 0.478 10.720 -1.332 1.00 24.42 C ATOM 85 O GLY A 7 0.380 11.927 -1.108 1.00 62.10 O ATOM 0 H GLY A 7 -0.626 7.692 -1.128 1.00 1.01 H new ATOM 0 HA2 GLY A 7 -1.394 10.245 -0.412 1.00 31.03 H new ATOM 0 HA3 GLY A 7 -0.029 9.365 0.244 1.00 31.03 H new ATOM 89 N LEU A 8 1.401 10.207 -2.138 1.00 25.43 N ATOM 90 CA LEU A 8 2.375 11.051 -2.822 1.00 13.13 C ATOM 91 C LEU A 8 1.730 11.787 -3.992 1.00 61.32 C ATOM 92 O LEU A 8 2.188 12.856 -4.394 1.00 62.43 O ATOM 93 CB LEU A 8 3.550 10.208 -3.319 1.00 42.23 C ATOM 94 CG LEU A 8 4.277 9.378 -2.260 1.00 54.04 C ATOM 95 CD1 LEU A 8 5.651 8.961 -2.760 1.00 21.43 C ATOM 96 CD2 LEU A 8 4.394 10.158 -0.959 1.00 41.22 C ATOM 0 H LEU A 8 1.496 9.210 -2.334 1.00 25.43 H new ATOM 0 HA LEU A 8 2.743 11.790 -2.110 1.00 13.13 H new ATOM 0 HB2 LEU A 8 3.185 9.533 -4.093 1.00 42.23 H new ATOM 0 HB3 LEU A 8 4.274 10.872 -3.791 1.00 42.23 H new ATOM 0 HG LEU A 8 3.694 8.477 -2.068 1.00 54.04 H new ATOM 0 HD11 LEU A 8 6.154 8.371 -1.993 1.00 21.43 H new ATOM 0 HD12 LEU A 8 5.543 8.363 -3.665 1.00 21.43 H new ATOM 0 HD13 LEU A 8 6.243 9.849 -2.981 1.00 21.43 H new ATOM 0 HD21 LEU A 8 4.914 9.552 -0.217 1.00 41.22 H new ATOM 0 HD22 LEU A 8 4.954 11.076 -1.135 1.00 41.22 H new ATOM 0 HD23 LEU A 8 3.398 10.405 -0.592 1.00 41.22 H new HETATM 108 N AIB A 9 0.663 11.207 -4.533 1.00 43.41 N HETATM 109 CA AIB A 9 -0.046 11.809 -5.656 1.00 22.01 C HETATM 110 C AIB A 9 -1.008 12.873 -5.138 1.00 71.22 C HETATM 111 O AIB A 9 -1.491 13.710 -5.900 1.00 2.44 O HETATM 112 CB1 AIB A 9 -0.830 10.732 -6.398 1.00 31.22 C HETATM 113 CB2 AIB A 9 0.959 12.452 -6.606 1.00 60.53 C HETATM 0 H AIB A 9 0.271 10.322 -4.212 1.00 43.41 H new HETATM 0 HB11 AIB A 9 -1.360 11.181 -7.238 1.00 31.22 H new HETATM 0 HB12 AIB A 9 -0.143 9.971 -6.768 1.00 31.22 H new HETATM 0 HB13 AIB A 9 -1.548 10.272 -5.719 1.00 31.22 H new HETATM 0 HB21 AIB A 9 0.429 12.902 -7.446 1.00 60.53 H new HETATM 0 HB22 AIB A 9 1.520 13.222 -6.076 1.00 60.53 H new HETATM 0 HB23 AIB A 9 1.647 11.692 -6.976 1.00 60.53 H new HETATM 121 N AIB A 10 -1.282 12.833 -3.838 1.00 55.15 N HETATM 122 CA AIB A 10 -2.187 13.794 -3.219 1.00 33.10 C HETATM 123 C AIB A 10 -1.661 15.207 -3.446 1.00 53.23 C HETATM 124 O AIB A 10 -2.358 16.079 -3.966 1.00 60.14 O HETATM 125 CB1 AIB A 10 -2.274 13.518 -1.721 1.00 44.45 C HETATM 126 CB2 AIB A 10 -3.573 13.661 -3.841 1.00 53.00 C HETATM 0 H AIB A 10 -0.891 12.146 -3.194 1.00 55.15 H new HETATM 0 HB11 AIB A 10 -2.950 14.236 -1.257 1.00 44.45 H new HETATM 0 HB12 AIB A 10 -2.650 12.508 -1.558 1.00 44.45 H new HETATM 0 HB13 AIB A 10 -1.284 13.613 -1.275 1.00 44.45 H new HETATM 0 HB21 AIB A 10 -4.250 14.379 -3.378 1.00 53.00 H new HETATM 0 HB22 AIB A 10 -3.512 13.857 -4.911 1.00 53.00 H new HETATM 0 HB23 AIB A 10 -3.949 12.651 -3.678 1.00 53.00 H new HETATM 134 N HYP A 11 -0.402 15.442 -3.048 1.00 71.51 N HETATM 135 CA HYP A 11 0.246 16.748 -3.199 1.00 34.11 C HETATM 136 C HYP A 11 0.211 17.250 -4.638 1.00 72.44 C HETATM 137 O HYP A 11 0.404 18.437 -4.895 1.00 52.54 O HETATM 138 CB HYP A 11 1.688 16.481 -2.760 1.00 52.52 C HETATM 139 CG HYP A 11 1.604 15.267 -1.901 1.00 42.30 C HETATM 140 CD HYP A 11 0.486 14.449 -2.421 1.00 5.14 C HETATM 141 OD1 HYP A 11 1.915 15.579 -0.537 1.00 40.23 O HETATM 0 HD23 HYP A 11 -0.019 13.906 -1.623 1.00 5.14 H new HETATM 0 HD22 HYP A 11 0.832 13.708 -3.142 1.00 5.14 H new HETATM 0 HG HYP A 11 2.376 14.499 -1.939 1.00 42.30 H new HETATM 0 HD1 HYP A 11 1.851 14.766 0.007 1.00 40.23 H new HETATM 0 HB3 HYP A 11 2.339 16.314 -3.618 1.00 52.52 H new HETATM 0 HB2 HYP A 11 2.097 17.328 -2.209 1.00 52.52 H new HETATM 0 HA HYP A 11 -0.255 17.521 -2.617 1.00 34.11 H new ATOM 149 N GLN A 12 -0.037 16.337 -5.572 1.00 50.04 N ATOM 150 CA GLN A 12 -0.097 16.688 -6.986 1.00 43.53 C ATOM 151 C GLN A 12 -1.507 17.113 -7.383 1.00 20.24 C ATOM 152 O GLN A 12 -1.709 17.733 -8.426 1.00 43.12 O ATOM 153 CB GLN A 12 0.354 15.507 -7.847 1.00 32.33 C ATOM 154 CG GLN A 12 1.864 15.340 -7.909 1.00 35.23 C ATOM 155 CD GLN A 12 2.532 16.394 -8.769 1.00 63.53 C ATOM 156 OE1 GLN A 12 2.648 16.237 -9.985 1.00 60.31 O ATOM 157 NE2 GLN A 12 2.977 17.476 -8.142 1.00 30.03 N ATOM 0 H GLN A 12 -0.199 15.349 -5.375 1.00 50.04 H new ATOM 0 HA GLN A 12 0.577 17.528 -7.154 1.00 43.53 H new ATOM 0 HB2 GLN A 12 -0.088 14.592 -7.454 1.00 32.33 H new ATOM 0 HB3 GLN A 12 -0.030 15.638 -8.859 1.00 32.33 H new ATOM 0 HG2 GLN A 12 2.273 15.387 -6.900 1.00 35.23 H new ATOM 0 HG3 GLN A 12 2.101 14.352 -8.303 1.00 35.23 H new ATOM 0 HE21 GLN A 12 2.860 17.565 -7.133 1.00 30.03 H new ATOM 0 HE22 GLN A 12 3.436 18.219 -8.670 1.00 30.03 H new HETATM 166 N DIV A 13 -2.480 16.774 -6.543 1.00 24.12 N HETATM 167 CA DIV A 13 -3.871 17.120 -6.806 1.00 73.40 C HETATM 168 CB1 DIV A 13 -4.301 16.518 -8.140 1.00 20.11 C HETATM 169 CG1 DIV A 13 -3.579 15.236 -8.491 1.00 23.44 C HETATM 170 CB2 DIV A 13 -4.752 16.566 -5.691 1.00 72.42 C HETATM 171 C DIV A 13 -4.016 18.637 -6.862 1.00 73.43 C HETATM 172 O DIV A 13 -4.574 19.197 -7.806 1.00 62.23 O HETATM 0 HG13 DIV A 13 -2.508 15.427 -8.552 1.00 23.44 H new HETATM 0 HG12 DIV A 13 -3.771 14.488 -7.722 1.00 23.44 H new HETATM 0 HG11 DIV A 13 -3.938 14.868 -9.452 1.00 23.44 H new HETATM 0 HB23 DIV A 13 -4.649 15.482 -5.651 1.00 72.42 H new HETATM 0 HB22 DIV A 13 -4.445 16.995 -4.737 1.00 72.42 H new HETATM 0 HB21 DIV A 13 -5.793 16.824 -5.887 1.00 72.42 H new HETATM 0 HB12 DIV A 13 -5.373 16.324 -8.112 1.00 20.11 H new HETATM 0 HB11 DIV A 13 -4.130 17.249 -8.930 1.00 20.11 H new HETATM 182 N HYP A 14 -3.503 19.319 -5.828 1.00 51.30 N HETATM 183 CA HYP A 14 -3.563 20.781 -5.737 1.00 2.13 C HETATM 184 C HYP A 14 -2.449 21.457 -6.528 1.00 42.35 C HETATM 185 O HYP A 14 -2.400 22.683 -6.626 1.00 40.03 O HETATM 186 CB HYP A 14 -3.394 21.050 -4.239 1.00 43.23 C HETATM 187 CG HYP A 14 -2.684 19.849 -3.716 1.00 53.14 C HETATM 188 CD HYP A 14 -2.825 18.717 -4.668 1.00 63.43 C HETATM 189 OD1 HYP A 14 -3.119 19.532 -2.388 1.00 42.11 O HETATM 0 HD23 HYP A 14 -3.411 17.904 -4.239 1.00 63.43 H new HETATM 0 HD22 HYP A 14 -1.855 18.301 -4.942 1.00 63.43 H new HETATM 0 HG HYP A 14 -1.618 20.065 -3.637 1.00 53.14 H new HETATM 0 HD1 HYP A 14 -2.640 18.739 -2.067 1.00 42.11 H new HETATM 0 HB3 HYP A 14 -2.818 21.958 -4.062 1.00 43.23 H new HETATM 0 HB2 HYP A 14 -4.359 21.184 -3.750 1.00 43.23 H new HETATM 0 HA HYP A 14 -4.489 21.178 -6.154 1.00 2.13 H new HETATM 197 N AIB A 15 -1.556 20.650 -7.092 1.00 50.34 N HETATM 198 CA AIB A 15 -0.443 21.171 -7.876 1.00 43.52 C HETATM 199 C AIB A 15 -0.979 22.062 -8.992 1.00 33.20 C HETATM 200 O AIB A 15 -0.623 23.235 -9.109 1.00 74.41 O HETATM 201 CB1 AIB A 15 0.339 20.011 -8.483 1.00 51.01 C HETATM 202 CB2 AIB A 15 0.477 21.987 -6.973 1.00 61.32 C HETATM 0 H AIB A 15 -1.582 19.633 -7.020 1.00 50.34 H new HETATM 0 HB11 AIB A 15 1.171 20.401 -9.069 1.00 51.01 H new HETATM 0 HB12 AIB A 15 0.723 19.375 -7.686 1.00 51.01 H new HETATM 0 HB13 AIB A 15 -0.318 19.428 -9.128 1.00 51.01 H new HETATM 0 HB21 AIB A 15 1.310 22.377 -7.559 1.00 61.32 H new HETATM 0 HB22 AIB A 15 -0.081 22.817 -6.539 1.00 61.32 H new HETATM 0 HB23 AIB A 15 0.861 21.351 -6.175 1.00 61.32 H new ATOM 210 N PRO A 16 -1.857 21.494 -9.832 1.00 63.35 N ATOM 211 CA PRO A 16 -2.462 22.218 -10.954 1.00 2.51 C ATOM 212 C PRO A 16 -3.526 23.210 -10.497 1.00 1.35 C ATOM 213 O PRO A 16 -4.001 24.032 -11.281 1.00 20.03 O ATOM 214 CB PRO A 16 -3.094 21.107 -11.795 1.00 64.32 C ATOM 215 CG PRO A 16 -3.360 20.005 -10.829 1.00 25.34 C ATOM 216 CD PRO A 16 -2.326 20.100 -9.753 1.00 12.35 C ATOM 0 HA PRO A 16 -1.729 22.816 -11.495 1.00 2.51 H new ATOM 0 HB2 PRO A 16 -4.014 21.446 -12.272 1.00 64.32 H new ATOM 0 HB3 PRO A 16 -2.423 20.783 -12.591 1.00 64.32 H new ATOM 0 HG2 PRO A 16 -4.362 20.095 -10.409 1.00 25.34 H new ATOM 0 HG3 PRO A 16 -3.309 19.037 -11.327 1.00 25.34 H new ATOM 0 HD2 PRO A 16 -2.748 19.876 -8.773 1.00 12.35 H new ATOM 0 HD3 PRO A 16 -1.512 19.395 -9.919 1.00 12.35 H new HETATM 224 N PHL A 17 -3.896 23.129 -9.223 1.00 22.32 N HETATM 225 CA PHL A 17 -4.905 24.019 -8.661 1.00 44.41 C HETATM 226 C PHL A 17 -4.327 24.840 -7.512 1.00 24.23 C HETATM 227 O PHL A 17 -4.722 26.214 -7.609 1.00 74.55 O HETATM 228 CB PHL A 17 -6.111 23.215 -8.172 1.00 64.41 C HETATM 229 CG PHL A 17 -6.988 22.715 -9.284 1.00 32.43 C HETATM 230 CD1 PHL A 17 -7.721 23.600 -10.058 1.00 1.15 C HETATM 231 CD2 PHL A 17 -7.081 21.359 -9.555 1.00 21.25 C HETATM 232 CE1 PHL A 17 -8.529 23.143 -11.082 1.00 12.35 C HETATM 233 CE2 PHL A 17 -7.887 20.896 -10.577 1.00 51.34 C HETATM 234 CZ PHL A 17 -8.613 21.789 -11.341 1.00 11.40 C HETATM 0 HZ PHL A 17 -9.251 21.426 -12.147 1.00 11.40 H new HETATM 0 HO PHL A 17 -4.340 26.718 -6.860 1.00 74.55 H new HETATM 0 HE2 PHL A 17 -7.950 19.827 -10.780 1.00 51.34 H new HETATM 0 HE1 PHL A 17 -9.099 23.850 -11.684 1.00 12.35 H new HETATM 0 HD2 PHL A 17 -6.511 20.649 -8.955 1.00 21.25 H new HETATM 0 HD1 PHL A 17 -7.660 24.670 -9.857 1.00 1.15 H new HETATM 0 HC2 PHL A 17 -4.664 24.428 -6.561 1.00 24.23 H new HETATM 0 HC1 PHL A 17 -3.239 24.770 -7.522 1.00 24.23 H new HETATM 0 HB3 PHL A 17 -5.758 22.365 -7.588 1.00 64.41 H new HETATM 0 HB2 PHL A 17 -6.705 23.837 -7.503 1.00 64.41 H new HETATM 0 HA PHL A 17 -5.228 24.702 -9.446 1.00 44.41 H new TER 247 PHL A 17