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= -0.158 X(o=-0.16,f=-0.12) USER MOD Single : A 14 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 17 PHL O : rot -31:sc= 0.119 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.705 0.912 -2.091 1.00 13.23 C HETATM 2 O ACE A 1 1.940 2.120 -2.060 1.00 10.32 O HETATM 3 CH3 ACE A 1 2.281 -0.015 -1.039 1.00 11.00 C HETATM 0 H1 ACE A 1 1.469 -0.510 -0.506 1.00 11.00 H new HETATM 0 H2 ACE A 1 2.910 -0.764 -1.519 1.00 11.00 H new HETATM 0 H3 ACE A 1 2.879 0.562 -0.334 1.00 11.00 H new ATOM 7 N PHE A 2 0.949 0.346 -3.026 1.00 11.41 N ATOM 8 CA PHE A 2 0.339 1.130 -4.094 1.00 5.31 C ATOM 9 C PHE A 2 -0.671 2.124 -3.530 1.00 55.41 C ATOM 10 O PHE A 2 -0.579 3.327 -3.775 1.00 63.24 O ATOM 11 CB PHE A 2 -0.345 0.208 -5.105 1.00 44.35 C ATOM 12 CG PHE A 2 -0.638 0.873 -6.420 1.00 13.32 C ATOM 13 CD1 PHE A 2 0.330 0.940 -7.409 1.00 75.32 C ATOM 14 CD2 PHE A 2 -1.882 1.432 -6.666 1.00 72.41 C ATOM 15 CE1 PHE A 2 0.062 1.552 -8.619 1.00 60.20 C ATOM 16 CE2 PHE A 2 -2.156 2.045 -7.874 1.00 63.34 C ATOM 17 CZ PHE A 2 -1.182 2.104 -8.852 1.00 74.15 C ATOM 0 H PHE A 2 0.744 -0.652 -3.066 1.00 11.41 H new ATOM 0 HA PHE A 2 1.128 1.688 -4.598 1.00 5.31 H new ATOM 0 HB2 PHE A 2 0.290 -0.661 -5.280 1.00 44.35 H new ATOM 0 HB3 PHE A 2 -1.278 -0.159 -4.677 1.00 44.35 H new ATOM 0 HD1 PHE A 2 1.305 0.509 -7.233 1.00 75.32 H new ATOM 0 HD2 PHE A 2 -2.647 1.388 -5.905 1.00 72.41 H new ATOM 0 HE1 PHE A 2 0.825 1.598 -9.382 1.00 60.20 H new ATOM 0 HE2 PHE A 2 -3.130 2.477 -8.053 1.00 63.34 H new ATOM 0 HZ PHE A 2 -1.393 2.581 -9.798 1.00 74.15 H new HETATM 27 N AIB A 3 -1.637 1.613 -2.774 1.00 20.43 N HETATM 28 CA AIB A 3 -2.666 2.454 -2.175 1.00 40.43 C HETATM 29 C AIB A 3 -2.006 3.582 -1.388 1.00 72.15 C HETATM 30 O AIB A 3 -2.360 4.750 -1.544 1.00 51.22 O HETATM 31 CB1 AIB A 3 -3.527 1.615 -1.237 1.00 4.35 C HETATM 32 CB2 AIB A 3 -3.542 3.046 -3.275 1.00 5.22 C HETATM 0 H AIB A 3 -1.729 0.620 -2.562 1.00 20.43 H new HETATM 0 HB11 AIB A 3 -4.296 2.244 -0.789 1.00 4.35 H new HETATM 0 HB12 AIB A 3 -3.999 0.809 -1.799 1.00 4.35 H new HETATM 0 HB13 AIB A 3 -2.902 1.191 -0.451 1.00 4.35 H new HETATM 0 HB21 AIB A 3 -4.312 3.675 -2.828 1.00 5.22 H new HETATM 0 HB22 AIB A 3 -2.927 3.646 -3.946 1.00 5.22 H new HETATM 0 HB23 AIB A 3 -4.013 2.240 -3.838 1.00 5.22 H new HETATM 40 N AIB A 4 -1.045 3.223 -0.543 1.00 54.42 N HETATM 41 CA AIB A 4 -0.336 4.205 0.268 1.00 10.31 C HETATM 42 C AIB A 4 0.401 5.181 -0.643 1.00 62.34 C HETATM 43 O AIB A 4 0.477 6.375 -0.358 1.00 40.44 O HETATM 44 CB1 AIB A 4 0.668 3.492 1.167 1.00 21.22 C HETATM 45 CB2 AIB A 4 -1.335 4.971 1.129 1.00 34.42 C HETATM 0 H AIB A 4 -0.740 2.260 -0.402 1.00 54.42 H new HETATM 0 HB11 AIB A 4 1.198 4.226 1.774 1.00 21.22 H new HETATM 0 HB12 AIB A 4 0.142 2.795 1.819 1.00 21.22 H new HETATM 0 HB13 AIB A 4 1.383 2.945 0.552 1.00 21.22 H new HETATM 0 HB21 AIB A 4 -0.805 5.705 1.735 1.00 34.42 H new HETATM 0 HB22 AIB A 4 -2.053 5.481 0.487 1.00 34.42 H new HETATM 0 HB23 AIB A 4 -1.862 4.275 1.781 1.00 34.42 H new HETATM 53 N AIB A 5 0.943 4.663 -1.741 1.00 20.21 N HETATM 54 CA AIB A 5 1.674 5.488 -2.694 1.00 44.15 C HETATM 55 C AIB A 5 0.788 6.641 -3.154 1.00 10.04 C HETATM 56 O AIB A 5 1.276 7.730 -3.454 1.00 14.32 O HETATM 57 CB1 AIB A 5 2.072 4.642 -3.899 1.00 62.21 C HETATM 58 CB2 AIB A 5 2.928 6.045 -2.028 1.00 61.01 C HETATM 0 H AIB A 5 0.889 3.676 -1.992 1.00 20.21 H new HETATM 0 HB11 AIB A 5 2.619 5.259 -4.612 1.00 62.21 H new HETATM 0 HB12 AIB A 5 2.706 3.818 -3.572 1.00 62.21 H new HETATM 0 HB13 AIB A 5 1.176 4.244 -4.376 1.00 62.21 H new HETATM 0 HB21 AIB A 5 3.475 6.662 -2.741 1.00 61.01 H new HETATM 0 HB22 AIB A 5 2.644 6.650 -1.167 1.00 61.01 H new HETATM 0 HB23 AIB A 5 3.562 5.221 -1.700 1.00 61.01 H new HETATM 66 N DIV A 6 -0.517 6.393 -3.206 1.00 3.23 N HETATM 67 CA DIV A 6 -1.471 7.411 -3.628 1.00 73.23 C HETATM 68 CB1 DIV A 6 -1.270 7.712 -5.110 1.00 15.33 C HETATM 69 CG1 DIV A 6 -1.186 6.475 -5.977 1.00 2.40 C HETATM 70 CB2 DIV A 6 -2.891 6.902 -3.401 1.00 62.20 C HETATM 71 C DIV A 6 -1.251 8.683 -2.816 1.00 73.23 C HETATM 72 O DIV A 6 -1.450 9.791 -3.313 1.00 64.41 O HETATM 0 HG13 DIV A 6 -0.345 5.861 -5.654 1.00 2.40 H new HETATM 0 HG12 DIV A 6 -2.109 5.903 -5.885 1.00 2.40 H new HETATM 0 HG11 DIV A 6 -1.043 6.769 -7.017 1.00 2.40 H new HETATM 0 HB23 DIV A 6 -3.049 5.993 -3.982 1.00 62.20 H new HETATM 0 HB22 DIV A 6 -3.035 6.686 -2.342 1.00 62.20 H new HETATM 0 HB21 DIV A 6 -3.605 7.663 -3.716 1.00 62.20 H new HETATM 0 HB12 DIV A 6 -2.093 8.335 -5.460 1.00 15.33 H new HETATM 0 HB11 DIV A 6 -0.356 8.293 -5.233 1.00 15.33 H new ATOM 82 N GLY A 7 -0.840 8.515 -1.563 1.00 43.30 N ATOM 83 CA GLY A 7 -0.600 9.659 -0.702 1.00 64.50 C ATOM 84 C GLY A 7 0.339 10.670 -1.330 1.00 15.22 C ATOM 85 O GLY A 7 0.191 11.876 -1.125 1.00 21.25 O ATOM 0 H GLY A 7 -0.669 7.608 -1.129 1.00 43.30 H new ATOM 0 HA2 GLY A 7 -1.549 10.143 -0.473 1.00 64.50 H new ATOM 0 HA3 GLY A 7 -0.180 9.316 0.244 1.00 64.50 H new ATOM 89 N LEU A 8 1.307 10.181 -2.096 1.00 22.53 N ATOM 90 CA LEU A 8 2.275 11.051 -2.755 1.00 21.43 C ATOM 91 C LEU A 8 1.649 11.751 -3.956 1.00 75.33 C ATOM 92 O LEU A 8 2.084 12.830 -4.355 1.00 4.20 O ATOM 93 CB LEU A 8 3.496 10.243 -3.200 1.00 11.32 C ATOM 94 CG LEU A 8 4.211 9.450 -2.106 1.00 22.03 C ATOM 95 CD1 LEU A 8 5.617 9.076 -2.550 1.00 74.42 C ATOM 96 CD2 LEU A 8 4.254 10.247 -0.810 1.00 42.33 C ATOM 0 H LEU A 8 1.443 9.186 -2.276 1.00 22.53 H new ATOM 0 HA LEU A 8 2.590 11.810 -2.039 1.00 21.43 H new ATOM 0 HB2 LEU A 8 3.182 9.548 -3.979 1.00 11.32 H new ATOM 0 HB3 LEU A 8 4.214 10.927 -3.653 1.00 11.32 H new ATOM 0 HG LEU A 8 3.652 8.532 -1.926 1.00 22.03 H new ATOM 0 HD11 LEU A 8 6.111 8.512 -1.759 1.00 74.42 H new ATOM 0 HD12 LEU A 8 5.564 8.466 -3.451 1.00 74.42 H new ATOM 0 HD13 LEU A 8 6.186 9.982 -2.759 1.00 74.42 H new ATOM 0 HD21 LEU A 8 4.767 9.667 -0.043 1.00 42.33 H new ATOM 0 HD22 LEU A 8 4.789 11.182 -0.976 1.00 42.33 H new ATOM 0 HD23 LEU A 8 3.237 10.464 -0.482 1.00 42.33 H new HETATM 108 N AIB A 9 0.622 11.129 -4.528 1.00 1.23 N HETATM 109 CA AIB A 9 -0.066 11.694 -5.682 1.00 71.23 C HETATM 110 C AIB A 9 -1.082 12.729 -5.212 1.00 50.52 C HETATM 111 O AIB A 9 -1.565 13.542 -6.000 1.00 44.13 O HETATM 112 CB1 AIB A 9 -0.786 10.582 -6.438 1.00 52.25 C HETATM 113 CB2 AIB A 9 0.950 12.360 -6.604 1.00 51.10 C HETATM 0 H AIB A 9 0.249 10.234 -4.211 1.00 1.23 H new HETATM 0 HB11 AIB A 9 -1.301 11.003 -7.301 1.00 52.25 H new HETATM 0 HB12 AIB A 9 -0.060 9.842 -6.774 1.00 52.25 H new HETATM 0 HB13 AIB A 9 -1.512 10.105 -5.779 1.00 52.25 H new HETATM 0 HB21 AIB A 9 0.436 12.783 -7.467 1.00 51.10 H new HETATM 0 HB22 AIB A 9 1.466 13.154 -6.064 1.00 51.10 H new HETATM 0 HB23 AIB A 9 1.676 11.620 -6.941 1.00 51.10 H new HETATM 121 N AIB A 10 -1.402 12.694 -3.923 1.00 11.12 N HETATM 122 CA AIB A 10 -2.361 13.630 -3.348 1.00 22.13 C HETATM 123 C AIB A 10 -1.876 15.058 -3.574 1.00 25.24 C HETATM 124 O AIB A 10 -2.582 15.899 -4.129 1.00 15.34 O HETATM 125 CB1 AIB A 10 -2.491 13.368 -1.851 1.00 15.10 C HETATM 126 CB2 AIB A 10 -3.718 13.442 -4.017 1.00 13.40 C HETATM 0 H AIB A 10 -1.011 12.028 -3.257 1.00 11.12 H new HETATM 0 HB11 AIB A 10 -3.208 14.067 -1.420 1.00 15.10 H new HETATM 0 HB12 AIB A 10 -2.837 12.347 -1.689 1.00 15.10 H new HETATM 0 HB13 AIB A 10 -1.521 13.502 -1.373 1.00 15.10 H new HETATM 0 HB21 AIB A 10 -4.435 14.141 -3.588 1.00 13.40 H new HETATM 0 HB22 AIB A 10 -3.625 13.629 -5.087 1.00 13.40 H new HETATM 0 HB23 AIB A 10 -4.065 12.421 -3.855 1.00 13.40 H new HETATM 134 N HYP A 11 -0.640 15.340 -3.134 1.00 31.10 N HETATM 135 CA HYP A 11 -0.032 16.666 -3.278 1.00 13.14 C HETATM 136 C HYP A 11 -0.032 17.150 -4.724 1.00 13.24 C HETATM 137 O HYP A 11 0.130 18.341 -4.988 1.00 64.13 O HETATM 138 CB HYP A 11 1.401 16.455 -2.785 1.00 23.55 C HETATM 139 CG HYP A 11 1.328 15.248 -1.914 1.00 63.20 C HETATM 140 CD HYP A 11 0.259 14.386 -2.463 1.00 72.43 C HETATM 141 OD1 HYP A 11 1.559 15.588 -0.541 1.00 41.43 O HETATM 0 HD23 HYP A 11 -0.256 13.834 -1.676 1.00 72.43 H new HETATM 0 HD22 HYP A 11 0.656 13.649 -3.161 1.00 72.43 H new HETATM 0 HG HYP A 11 2.136 14.516 -1.918 1.00 63.20 H new HETATM 0 HD1 HYP A 11 1.504 14.779 0.010 1.00 41.43 H new HETATM 0 HB3 HYP A 11 2.088 16.301 -3.618 1.00 23.55 H new HETATM 0 HB2 HYP A 11 1.761 17.322 -2.231 1.00 23.55 H new HETATM 0 HA HYP A 11 -0.580 17.428 -2.724 1.00 13.14 H new ATOM 149 N GLN A 12 -0.216 16.219 -5.654 1.00 50.44 N ATOM 150 CA GLN A 12 -0.237 16.553 -7.074 1.00 23.22 C ATOM 151 C GLN A 12 -1.646 16.922 -7.526 1.00 2.03 C ATOM 152 O GLN A 12 -1.831 17.522 -8.584 1.00 74.32 O ATOM 153 CB GLN A 12 0.286 15.378 -7.903 1.00 3.52 C ATOM 154 CG GLN A 12 1.802 15.264 -7.907 1.00 41.12 C ATOM 155 CD GLN A 12 2.472 16.417 -8.628 1.00 2.21 C ATOM 156 OE1 GLN A 12 2.526 16.448 -9.858 1.00 4.43 O ATOM 157 NE2 GLN A 12 2.987 17.374 -7.864 1.00 64.24 N ATOM 0 H GLN A 12 -0.353 15.229 -5.451 1.00 50.44 H new ATOM 0 HA GLN A 12 0.412 17.415 -7.228 1.00 23.22 H new ATOM 0 HB2 GLN A 12 -0.139 14.452 -7.515 1.00 3.52 H new ATOM 0 HB3 GLN A 12 -0.065 15.484 -8.930 1.00 3.52 H new ATOM 0 HG2 GLN A 12 2.162 15.225 -6.879 1.00 41.12 H new ATOM 0 HG3 GLN A 12 2.091 14.326 -8.382 1.00 41.12 H new ATOM 0 HE21 GLN A 12 2.919 17.308 -6.848 1.00 64.24 H new ATOM 0 HE22 GLN A 12 3.450 18.175 -8.293 1.00 64.24 H new HETATM 166 N DIV A 13 -2.636 16.559 -6.716 1.00 45.44 N HETATM 167 CA DIV A 13 -4.028 16.852 -7.034 1.00 11.35 C HETATM 168 CB1 DIV A 13 -4.389 16.217 -8.372 1.00 41.23 C HETATM 169 CG1 DIV A 13 -3.611 14.956 -8.678 1.00 2.23 C HETATM 170 CB2 DIV A 13 -4.929 16.284 -5.942 1.00 25.40 C HETATM 171 C DIV A 13 -4.223 18.362 -7.118 1.00 53.41 C HETATM 172 O DIV A 13 -4.769 18.889 -8.088 1.00 43.12 O HETATM 0 HG13 DIV A 13 -2.545 15.183 -8.705 1.00 2.23 H new HETATM 0 HG12 DIV A 13 -3.804 14.213 -7.904 1.00 2.23 H new HETATM 0 HG11 DIV A 13 -3.922 14.562 -9.645 1.00 2.23 H new HETATM 0 HB23 DIV A 13 -4.790 15.205 -5.880 1.00 25.40 H new HETATM 0 HB22 DIV A 13 -4.672 16.738 -4.985 1.00 25.40 H new HETATM 0 HB21 DIV A 13 -5.970 16.503 -6.179 1.00 25.40 H new HETATM 0 HB12 DIV A 13 -5.454 15.986 -8.379 1.00 41.23 H new HETATM 0 HB11 DIV A 13 -4.215 16.942 -9.167 1.00 41.23 H new HETATM 182 N HYP A 14 -3.768 19.077 -6.079 1.00 10.43 N HETATM 183 CA HYP A 14 -3.881 20.537 -6.012 1.00 41.51 C HETATM 184 C HYP A 14 -2.757 21.241 -6.766 1.00 74.31 C HETATM 185 O HYP A 14 -2.743 22.466 -6.876 1.00 10.34 O HETATM 186 CB HYP A 14 -3.786 20.833 -4.513 1.00 64.32 C HETATM 187 CG HYP A 14 -3.063 19.662 -3.942 1.00 33.33 C HETATM 188 CD HYP A 14 -3.107 18.516 -4.889 1.00 34.35 C HETATM 189 OD1 HYP A 14 -3.520 19.372 -2.615 1.00 13.44 O HETATM 0 HD23 HYP A 14 -3.667 17.677 -4.477 1.00 34.35 H new HETATM 0 HD22 HYP A 14 -2.107 18.149 -5.121 1.00 34.35 H new HETATM 0 HG HYP A 14 -2.006 19.899 -3.823 1.00 33.33 H new HETATM 0 HD1 HYP A 14 -3.032 18.599 -2.263 1.00 13.44 H new HETATM 0 HB3 HYP A 14 -3.246 21.761 -4.326 1.00 64.32 H new HETATM 0 HB2 HYP A 14 -4.775 20.944 -4.068 1.00 64.32 H new HETATM 0 HA HYP A 14 -4.801 20.895 -6.473 1.00 41.51 H new HETATM 197 N AIB A 15 -1.818 20.457 -7.284 1.00 63.24 N HETATM 198 CA AIB A 15 -0.690 21.005 -8.029 1.00 13.23 C HETATM 199 C AIB A 15 -1.209 21.867 -9.175 1.00 61.32 C HETATM 200 O AIB A 15 -0.879 23.047 -9.296 1.00 33.22 O HETATM 201 CB1 AIB A 15 0.151 19.864 -8.590 1.00 42.14 C HETATM 202 CB2 AIB A 15 0.166 21.858 -7.099 1.00 10.32 C HETATM 0 H AIB A 15 -1.815 19.440 -7.202 1.00 63.24 H new HETATM 0 HB11 AIB A 15 0.994 20.273 -9.147 1.00 42.14 H new HETATM 0 HB12 AIB A 15 0.522 19.248 -7.771 1.00 42.14 H new HETATM 0 HB13 AIB A 15 -0.461 19.254 -9.254 1.00 42.14 H new HETATM 0 HB21 AIB A 15 1.009 22.268 -7.655 1.00 10.32 H new HETATM 0 HB22 AIB A 15 -0.435 22.674 -6.697 1.00 10.32 H new HETATM 0 HB23 AIB A 15 0.537 21.243 -6.279 1.00 10.32 H new ATOM 210 N PRO A 16 -2.040 21.265 -10.039 1.00 33.02 N ATOM 211 CA PRO A 16 -2.623 21.959 -11.191 1.00 42.12 C ATOM 212 C PRO A 16 -3.173 23.333 -10.823 1.00 71.30 C ATOM 213 O PRO A 16 -3.163 24.256 -11.638 1.00 24.50 O ATOM 214 CB PRO A 16 -3.756 21.029 -11.630 1.00 35.23 C ATOM 215 CG PRO A 16 -3.345 19.679 -11.152 1.00 11.00 C ATOM 216 CD PRO A 16 -2.476 19.861 -9.957 1.00 33.15 C ATOM 0 HA PRO A 16 -1.884 22.149 -11.969 1.00 42.12 H new ATOM 0 HB2 PRO A 16 -4.708 21.331 -11.193 1.00 35.23 H new ATOM 0 HB3 PRO A 16 -3.883 21.044 -12.712 1.00 35.23 H new ATOM 0 HG2 PRO A 16 -4.221 19.081 -10.899 1.00 11.00 H new ATOM 0 HG3 PRO A 16 -2.809 19.144 -11.936 1.00 11.00 H new ATOM 0 HD2 PRO A 16 -3.022 19.667 -9.034 1.00 33.15 H new ATOM 0 HD3 PRO A 16 -1.626 19.178 -9.974 1.00 33.15 H new HETATM 224 N PHL A 17 -3.653 23.462 -9.591 1.00 31.24 N HETATM 225 CA PHL A 17 -4.208 24.723 -9.115 1.00 14.53 C HETATM 226 C PHL A 17 -3.113 25.619 -8.543 1.00 62.23 C HETATM 227 O PHL A 17 -2.568 26.476 -9.555 1.00 35.24 O HETATM 228 CB PHL A 17 -5.278 24.466 -8.052 1.00 31.44 C HETATM 229 CG PHL A 17 -6.646 24.224 -8.624 1.00 2.35 C HETATM 230 CD1 PHL A 17 -7.195 22.952 -8.627 1.00 52.43 C HETATM 231 CD2 PHL A 17 -7.382 25.270 -9.158 1.00 21.50 C HETATM 232 CE1 PHL A 17 -8.454 22.727 -9.153 1.00 23.15 C HETATM 233 CE2 PHL A 17 -8.641 25.050 -9.684 1.00 41.21 C HETATM 234 CZ PHL A 17 -9.177 23.777 -9.683 1.00 10.34 C HETATM 0 HZ PHL A 17 -10.169 23.602 -10.100 1.00 10.34 H new HETATM 0 HO PHL A 17 -2.610 26.024 -10.424 1.00 35.24 H new HETATM 0 HE2 PHL A 17 -9.211 25.881 -10.100 1.00 41.21 H new HETATM 0 HE1 PHL A 17 -8.875 21.722 -9.149 1.00 23.15 H new HETATM 0 HD2 PHL A 17 -6.964 26.276 -9.163 1.00 21.50 H new HETATM 0 HD1 PHL A 17 -6.628 22.119 -8.210 1.00 52.43 H new HETATM 0 HC2 PHL A 17 -3.519 26.222 -7.731 1.00 62.23 H new HETATM 0 HC1 PHL A 17 -2.320 25.004 -8.117 1.00 62.23 H new HETATM 0 HB3 PHL A 17 -4.985 23.603 -7.454 1.00 31.44 H new HETATM 0 HB2 PHL A 17 -5.321 25.321 -7.377 1.00 31.44 H new HETATM 0 HA PHL A 17 -4.664 25.233 -9.964 1.00 14.53 H new TER 247 PHL A 17