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= -0.276 X(o=-0.28,f=-0.27) 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 1.486 0.919 -2.235 1.00 2.33 C HETATM 2 O ACE A 1 1.764 2.118 -2.203 1.00 10.32 O HETATM 3 CH3 ACE A 1 2.067 -0.037 -1.212 1.00 2.42 C HETATM 0 H1 ACE A 1 1.258 -0.509 -0.654 1.00 2.42 H new HETATM 0 H2 ACE A 1 2.652 -0.803 -1.721 1.00 2.42 H new HETATM 0 H3 ACE A 1 2.710 0.513 -0.524 1.00 2.42 H new ATOM 7 N PHE A 2 0.678 0.388 -3.146 1.00 42.34 N ATOM 8 CA PHE A 2 0.058 1.202 -4.186 1.00 5.34 C ATOM 9 C PHE A 2 -0.897 2.225 -3.578 1.00 10.01 C ATOM 10 O PHE A 2 -0.772 3.426 -3.817 1.00 20.31 O ATOM 11 CB PHE A 2 -0.692 0.314 -5.179 1.00 75.53 C ATOM 12 CG PHE A 2 -1.010 1.000 -6.477 1.00 4.31 C ATOM 13 CD1 PHE A 2 -2.087 1.867 -6.572 1.00 62.42 C ATOM 14 CD2 PHE A 2 -0.230 0.780 -7.601 1.00 74.01 C ATOM 15 CE1 PHE A 2 -2.381 2.499 -7.765 1.00 52.13 C ATOM 16 CE2 PHE A 2 -0.520 1.410 -8.797 1.00 3.01 C ATOM 17 CZ PHE A 2 -1.596 2.272 -8.879 1.00 20.54 C ATOM 0 H PHE A 2 0.437 -0.602 -3.186 1.00 42.34 H new ATOM 0 HA PHE A 2 0.848 1.737 -4.713 1.00 5.34 H new ATOM 0 HB2 PHE A 2 -0.094 -0.574 -5.384 1.00 75.53 H new ATOM 0 HB3 PHE A 2 -1.620 -0.026 -4.720 1.00 75.53 H new ATOM 0 HD1 PHE A 2 -2.703 2.051 -5.704 1.00 62.42 H new ATOM 0 HD2 PHE A 2 0.614 0.109 -7.542 1.00 74.01 H new ATOM 0 HE1 PHE A 2 -3.225 3.171 -7.827 1.00 52.13 H new ATOM 0 HE2 PHE A 2 0.094 1.228 -9.666 1.00 3.01 H new ATOM 0 HZ PHE A 2 -1.823 2.767 -9.811 1.00 20.54 H new HETATM 27 N AIB A 3 -1.852 1.739 -2.791 1.00 42.42 N HETATM 28 CA AIB A 3 -2.829 2.610 -2.149 1.00 53.14 C HETATM 29 C AIB A 3 -2.104 3.707 -1.378 1.00 4.13 C HETATM 30 O AIB A 3 -2.422 4.888 -1.511 1.00 15.20 O HETATM 31 CB1 AIB A 3 -3.684 1.792 -1.187 1.00 54.23 C HETATM 32 CB2 AIB A 3 -3.723 3.242 -3.212 1.00 25.20 C HETATM 0 H AIB A 3 -1.970 0.747 -2.583 1.00 42.42 H new HETATM 0 HB11 AIB A 3 -4.415 2.443 -0.707 1.00 54.23 H new HETATM 0 HB12 AIB A 3 -4.203 1.008 -1.738 1.00 54.23 H new HETATM 0 HB13 AIB A 3 -3.046 1.340 -0.428 1.00 54.23 H new HETATM 0 HB21 AIB A 3 -4.454 3.893 -2.733 1.00 25.20 H new HETATM 0 HB22 AIB A 3 -3.112 3.826 -3.900 1.00 25.20 H new HETATM 0 HB23 AIB A 3 -4.242 2.458 -3.764 1.00 25.20 H new HETATM 40 N AIB A 4 -1.126 3.308 -0.570 1.00 51.24 N HETATM 41 CA AIB A 4 -0.355 4.258 0.223 1.00 70.31 C HETATM 42 C AIB A 4 0.382 5.216 -0.707 1.00 24.24 C HETATM 43 O AIB A 4 0.509 6.405 -0.415 1.00 22.41 O HETATM 44 CB1 AIB A 4 0.655 3.502 1.080 1.00 63.15 C HETATM 45 CB2 AIB A 4 -1.296 5.048 1.125 1.00 12.55 C HETATM 0 H AIB A 4 -0.849 2.334 -0.448 1.00 51.24 H new HETATM 0 HB11 AIB A 4 1.232 4.211 1.673 1.00 63.15 H new HETATM 0 HB12 AIB A 4 0.128 2.817 1.745 1.00 63.15 H new HETATM 0 HB13 AIB A 4 1.328 2.936 0.436 1.00 63.15 H new HETATM 0 HB21 AIB A 4 -0.720 5.758 1.718 1.00 12.55 H new HETATM 0 HB22 AIB A 4 -2.019 5.588 0.513 1.00 12.55 H new HETATM 0 HB23 AIB A 4 -1.823 4.363 1.790 1.00 12.55 H new HETATM 53 N AIB A 5 0.867 4.690 -1.827 1.00 20.02 N HETATM 54 CA AIB A 5 1.592 5.499 -2.799 1.00 60.23 C HETATM 55 C AIB A 5 0.730 6.685 -3.217 1.00 51.32 C HETATM 56 O AIB A 5 1.244 7.760 -3.526 1.00 54.11 O HETATM 57 CB1 AIB A 5 1.918 4.651 -4.024 1.00 73.41 C HETATM 58 CB2 AIB A 5 2.887 6.007 -2.174 1.00 32.43 C HETATM 0 H AIB A 5 0.771 3.707 -2.084 1.00 20.02 H new HETATM 0 HB11 AIB A 5 2.460 5.255 -4.751 1.00 73.41 H new HETATM 0 HB12 AIB A 5 2.534 3.803 -3.726 1.00 73.41 H new HETATM 0 HB13 AIB A 5 0.993 4.288 -4.472 1.00 73.41 H new HETATM 0 HB21 AIB A 5 3.429 6.612 -2.901 1.00 32.43 H new HETATM 0 HB22 AIB A 5 2.655 6.613 -1.298 1.00 32.43 H new HETATM 0 HB23 AIB A 5 3.504 5.159 -1.875 1.00 32.43 H new HETATM 66 N DIV A 6 -0.584 6.482 -3.224 1.00 45.54 N HETATM 67 CA DIV A 6 -1.517 7.536 -3.605 1.00 32.25 C HETATM 68 CB1 DIV A 6 -1.359 7.844 -5.090 1.00 30.42 C HETATM 69 CG1 DIV A 6 -1.347 6.612 -5.969 1.00 55.52 C HETATM 70 CB2 DIV A 6 -2.944 7.073 -3.330 1.00 53.34 C HETATM 71 C DIV A 6 -1.225 8.792 -2.791 1.00 42.10 C HETATM 72 O DIV A 6 -1.402 9.910 -3.272 1.00 14.52 O HETATM 0 HG13 DIV A 6 -0.516 5.968 -5.681 1.00 55.52 H new HETATM 0 HG12 DIV A 6 -2.285 6.070 -5.848 1.00 55.52 H new HETATM 0 HG11 DIV A 6 -1.231 6.910 -7.011 1.00 55.52 H new HETATM 0 HB23 DIV A 6 -3.153 6.175 -3.911 1.00 53.34 H new HETATM 0 HB22 DIV A 6 -3.057 6.853 -2.268 1.00 53.34 H new HETATM 0 HB21 DIV A 6 -3.643 7.860 -3.614 1.00 53.34 H new HETATM 0 HB12 DIV A 6 -2.173 8.497 -5.405 1.00 30.42 H new HETATM 0 HB11 DIV A 6 -0.431 8.396 -5.241 1.00 30.42 H new ATOM 82 N GLY A 7 -0.775 8.599 -1.555 1.00 0.43 N ATOM 83 CA GLY A 7 -0.465 9.726 -0.694 1.00 32.01 C ATOM 84 C GLY A 7 0.484 10.711 -1.347 1.00 24.41 C ATOM 85 O GLY A 7 0.386 11.919 -1.127 1.00 22.41 O ATOM 0 H GLY A 7 -0.620 7.683 -1.134 1.00 0.43 H new ATOM 0 HA2 GLY A 7 -1.389 10.239 -0.426 1.00 32.01 H new ATOM 0 HA3 GLY A 7 -0.023 9.360 0.233 1.00 32.01 H new ATOM 89 N LEU A 8 1.408 10.195 -2.151 1.00 54.11 N ATOM 90 CA LEU A 8 2.381 11.037 -2.838 1.00 11.55 C ATOM 91 C LEU A 8 1.737 11.769 -4.010 1.00 55.44 C ATOM 92 O LEU A 8 2.195 12.837 -4.416 1.00 31.00 O ATOM 93 CB LEU A 8 3.557 10.193 -3.332 1.00 55.03 C ATOM 94 CG LEU A 8 4.283 9.366 -2.271 1.00 11.33 C ATOM 95 CD1 LEU A 8 5.658 8.948 -2.768 1.00 75.44 C ATOM 96 CD2 LEU A 8 4.400 10.151 -0.972 1.00 31.51 C ATOM 0 H LEU A 8 1.504 9.198 -2.343 1.00 54.11 H new ATOM 0 HA LEU A 8 2.747 11.779 -2.128 1.00 11.55 H new ATOM 0 HB2 LEU A 8 3.193 9.516 -4.105 1.00 55.03 H new ATOM 0 HB3 LEU A 8 4.281 10.857 -3.805 1.00 55.03 H new ATOM 0 HG LEU A 8 3.700 8.465 -2.078 1.00 11.33 H new ATOM 0 HD11 LEU A 8 6.160 8.360 -1.999 1.00 75.44 H new ATOM 0 HD12 LEU A 8 5.551 8.348 -3.672 1.00 75.44 H new ATOM 0 HD13 LEU A 8 6.250 9.836 -2.990 1.00 75.44 H new ATOM 0 HD21 LEU A 8 4.919 9.547 -0.228 1.00 31.51 H new ATOM 0 HD22 LEU A 8 4.961 11.069 -1.151 1.00 31.51 H new ATOM 0 HD23 LEU A 8 3.404 10.400 -0.606 1.00 31.51 H new HETATM 108 N AIB A 9 0.670 11.188 -4.550 1.00 13.55 N HETATM 109 CA AIB A 9 -0.039 11.787 -5.674 1.00 73.43 C HETATM 110 C AIB A 9 -1.001 12.852 -5.160 1.00 54.31 C HETATM 111 O AIB A 9 -1.484 13.688 -5.924 1.00 63.42 O HETATM 112 CB1 AIB A 9 -0.824 10.707 -6.413 1.00 3.22 C HETATM 113 CB2 AIB A 9 0.966 12.426 -6.627 1.00 33.13 C HETATM 0 H AIB A 9 0.278 10.303 -4.227 1.00 13.55 H new HETATM 0 HB11 AIB A 9 -1.355 11.154 -7.254 1.00 3.22 H new HETATM 0 HB12 AIB A 9 -0.137 9.945 -6.781 1.00 3.22 H new HETATM 0 HB13 AIB A 9 -1.542 10.249 -5.733 1.00 3.22 H new HETATM 0 HB21 AIB A 9 0.436 12.874 -7.468 1.00 33.13 H new HETATM 0 HB22 AIB A 9 1.528 13.197 -6.100 1.00 33.13 H new HETATM 0 HB23 AIB A 9 1.653 11.664 -6.996 1.00 33.13 H new HETATM 121 N AIB A 10 -1.276 12.817 -3.860 1.00 60.33 N HETATM 122 CA AIB A 10 -2.181 13.780 -3.244 1.00 23.40 C HETATM 123 C AIB A 10 -1.654 15.192 -3.476 1.00 13.03 C HETATM 124 O AIB A 10 -2.351 16.062 -3.999 1.00 3.45 O HETATM 125 CB1 AIB A 10 -2.267 13.509 -1.746 1.00 33.23 C HETATM 126 CB2 AIB A 10 -3.567 13.645 -3.866 1.00 3.21 C HETATM 0 H AIB A 10 -0.885 12.132 -3.213 1.00 60.33 H new HETATM 0 HB11 AIB A 10 -2.943 14.228 -1.284 1.00 33.23 H new HETATM 0 HB12 AIB A 10 -2.643 12.499 -1.580 1.00 33.23 H new HETATM 0 HB13 AIB A 10 -1.276 13.605 -1.301 1.00 33.23 H new HETATM 0 HB21 AIB A 10 -4.244 14.365 -3.406 1.00 3.21 H new HETATM 0 HB22 AIB A 10 -3.506 13.838 -4.937 1.00 3.21 H new HETATM 0 HB23 AIB A 10 -3.943 12.636 -3.700 1.00 3.21 H new HETATM 134 N HYP A 11 -0.395 15.427 -3.078 1.00 51.40 N HETATM 135 CA HYP A 11 0.253 16.733 -3.233 1.00 11.13 C HETATM 136 C HYP A 11 0.218 17.230 -4.674 1.00 4.32 C HETATM 137 O HYP A 11 0.412 18.417 -4.935 1.00 12.35 O HETATM 138 CB HYP A 11 1.695 16.468 -2.793 1.00 71.30 C HETATM 139 CG HYP A 11 1.611 15.256 -1.930 1.00 51.30 C HETATM 140 CD HYP A 11 0.493 14.437 -2.447 1.00 61.32 C HETATM 141 OD1 HYP A 11 1.882 15.580 -0.561 1.00 31.24 O HETATM 0 HD23 HYP A 11 -0.013 13.897 -1.646 1.00 61.32 H new HETATM 0 HD22 HYP A 11 0.839 13.693 -3.165 1.00 61.32 H new HETATM 0 HG HYP A 11 2.400 14.505 -1.972 1.00 51.30 H new HETATM 0 HD1 HYP A 11 1.819 14.769 -0.014 1.00 31.24 H new HETATM 0 HB3 HYP A 11 2.346 16.299 -3.651 1.00 71.30 H new HETATM 0 HB2 HYP A 11 2.104 17.317 -2.245 1.00 71.30 H new HETATM 0 HA HYP A 11 -0.248 17.508 -2.653 1.00 11.13 H new ATOM 149 N GLN A 12 -0.029 16.315 -5.605 1.00 74.10 N ATOM 150 CA GLN A 12 -0.089 16.662 -7.020 1.00 22.10 C ATOM 151 C GLN A 12 -1.499 17.086 -7.418 1.00 22.51 C ATOM 152 O GLN A 12 -1.700 17.702 -8.463 1.00 52.54 O ATOM 153 CB GLN A 12 0.361 15.477 -7.877 1.00 5.34 C ATOM 154 CG GLN A 12 1.871 15.310 -7.938 1.00 21.21 C ATOM 155 CD GLN A 12 2.569 16.518 -8.531 1.00 12.01 C ATOM 156 OE1 GLN A 12 2.541 16.732 -9.743 1.00 44.22 O ATOM 157 NE2 GLN A 12 3.199 17.316 -7.677 1.00 44.12 N ATOM 0 H GLN A 12 -0.191 15.328 -5.405 1.00 74.10 H new ATOM 0 HA GLN A 12 0.585 17.502 -7.191 1.00 22.10 H new ATOM 0 HB2 GLN A 12 -0.082 14.563 -7.480 1.00 5.34 H new ATOM 0 HB3 GLN A 12 -0.023 15.604 -8.889 1.00 5.34 H new ATOM 0 HG2 GLN A 12 2.254 15.131 -6.933 1.00 21.21 H new ATOM 0 HG3 GLN A 12 2.111 14.428 -8.532 1.00 21.21 H new ATOM 0 HE21 GLN A 12 3.196 17.100 -6.680 1.00 44.12 H new ATOM 0 HE22 GLN A 12 3.686 18.145 -8.018 1.00 44.12 H new HETATM 166 N DIV A 13 -2.472 16.750 -6.577 1.00 63.51 N HETATM 167 CA DIV A 13 -3.863 17.095 -6.842 1.00 32.14 C HETATM 168 CB1 DIV A 13 -4.293 16.489 -8.174 1.00 2.43 C HETATM 169 CG1 DIV A 13 -3.571 15.206 -8.521 1.00 22.14 C HETATM 170 CB2 DIV A 13 -4.745 16.544 -5.725 1.00 44.53 C HETATM 171 C DIV A 13 -4.008 18.612 -6.902 1.00 62.23 C HETATM 172 O DIV A 13 -4.565 19.169 -7.848 1.00 41.41 O HETATM 0 HG13 DIV A 13 -2.500 15.397 -8.583 1.00 22.14 H new HETATM 0 HG12 DIV A 13 -3.763 14.460 -7.749 1.00 22.14 H new HETATM 0 HG11 DIV A 13 -3.930 14.835 -9.481 1.00 22.14 H new HETATM 0 HB23 DIV A 13 -4.642 15.460 -5.681 1.00 44.53 H new HETATM 0 HB22 DIV A 13 -4.439 16.977 -4.773 1.00 44.53 H new HETATM 0 HB21 DIV A 13 -5.786 16.802 -5.922 1.00 44.53 H new HETATM 0 HB12 DIV A 13 -5.365 16.295 -8.145 1.00 2.43 H new HETATM 0 HB11 DIV A 13 -4.122 17.217 -8.966 1.00 2.43 H new HETATM 182 N HYP A 14 -3.495 19.297 -5.870 1.00 2.31 N HETATM 183 CA HYP A 14 -3.554 20.759 -5.783 1.00 10.41 C HETATM 184 C HYP A 14 -2.440 21.433 -6.576 1.00 45.03 C HETATM 185 O HYP A 14 -2.390 22.658 -6.677 1.00 2.52 O HETATM 186 CB HYP A 14 -3.385 21.033 -4.286 1.00 74.22 C HETATM 187 CG HYP A 14 -2.677 19.833 -3.759 1.00 44.05 C HETATM 188 CD HYP A 14 -2.817 18.698 -4.708 1.00 62.12 C HETATM 189 OD1 HYP A 14 -3.049 19.570 -2.401 1.00 74.10 O HETATM 0 HD23 HYP A 14 -3.403 17.886 -4.277 1.00 62.12 H new HETATM 0 HD22 HYP A 14 -1.847 18.282 -4.981 1.00 62.12 H new HETATM 0 HG HYP A 14 -1.604 20.016 -3.702 1.00 44.05 H new HETATM 0 HD1 HYP A 14 -2.572 18.777 -2.079 1.00 74.10 H new HETATM 0 HB3 HYP A 14 -2.808 21.941 -4.112 1.00 74.22 H new HETATM 0 HB2 HYP A 14 -4.350 21.170 -3.797 1.00 74.22 H new HETATM 0 HA HYP A 14 -4.480 21.154 -6.201 1.00 10.41 H new HETATM 197 N AIB A 15 -1.547 20.624 -7.138 1.00 55.14 N HETATM 198 CA AIB A 15 -0.434 21.143 -7.923 1.00 62.45 C HETATM 199 C AIB A 15 -0.970 22.029 -9.042 1.00 41.43 C HETATM 200 O AIB A 15 -0.614 23.202 -9.163 1.00 21.20 O HETATM 201 CB1 AIB A 15 0.348 19.980 -8.527 1.00 12.15 C HETATM 202 CB2 AIB A 15 0.486 21.961 -7.023 1.00 32.52 C HETATM 0 H AIB A 15 -1.573 19.607 -7.064 1.00 55.14 H new HETATM 0 HB11 AIB A 15 1.181 20.367 -9.114 1.00 12.15 H new HETATM 0 HB12 AIB A 15 0.732 19.346 -7.728 1.00 12.15 H new HETATM 0 HB13 AIB A 15 -0.309 19.395 -9.171 1.00 12.15 H new HETATM 0 HB21 AIB A 15 1.318 22.349 -7.610 1.00 32.52 H new HETATM 0 HB22 AIB A 15 -0.072 22.792 -6.591 1.00 32.52 H new HETATM 0 HB23 AIB A 15 0.870 21.328 -6.223 1.00 32.52 H new ATOM 210 N PRO A 16 -1.847 21.459 -9.881 1.00 70.24 N ATOM 211 CA PRO A 16 -2.452 22.180 -11.005 1.00 44.13 C ATOM 212 C PRO A 16 -3.516 23.173 -10.551 1.00 41.35 C ATOM 213 O PRO A 16 -3.993 23.991 -11.339 1.00 63.32 O ATOM 214 CB PRO A 16 -3.083 21.066 -11.844 1.00 21.44 C ATOM 215 CG PRO A 16 -3.349 19.967 -10.874 1.00 33.34 C ATOM 216 CD PRO A 16 -2.317 20.066 -9.797 1.00 65.43 C ATOM 0 HA PRO A 16 -1.719 22.777 -11.548 1.00 44.13 H new ATOM 0 HB2 PRO A 16 -4.003 21.403 -12.323 1.00 21.44 H new ATOM 0 HB3 PRO A 16 -2.412 20.739 -12.638 1.00 21.44 H new ATOM 0 HG2 PRO A 16 -4.351 20.058 -10.455 1.00 33.34 H new ATOM 0 HG3 PRO A 16 -3.297 18.997 -11.368 1.00 33.34 H new ATOM 0 HD2 PRO A 16 -2.740 19.846 -8.817 1.00 65.43 H new ATOM 0 HD3 PRO A 16 -1.503 19.360 -9.958 1.00 65.43 H new HETATM 224 N PHL A 17 -3.884 23.098 -9.277 1.00 32.41 N HETATM 225 CA PHL A 17 -4.893 23.990 -8.718 1.00 51.13 C HETATM 226 C PHL A 17 -4.327 24.785 -7.545 1.00 63.04 C HETATM 227 O PHL A 17 -5.039 26.015 -7.365 1.00 13.11 O HETATM 228 CB PHL A 17 -6.116 23.191 -8.264 1.00 53.02 C HETATM 229 CG PHL A 17 -7.129 22.974 -9.352 1.00 43.44 C HETATM 230 CD1 PHL A 17 -7.528 21.694 -9.701 1.00 4.21 C HETATM 231 CD2 PHL A 17 -7.681 24.051 -10.027 1.00 50.22 C HETATM 232 CE1 PHL A 17 -8.459 21.491 -10.702 1.00 13.34 C HETATM 233 CE2 PHL A 17 -8.613 23.855 -11.028 1.00 73.43 C HETATM 234 CZ PHL A 17 -9.002 22.573 -11.367 1.00 10.12 C HETATM 0 HZ PHL A 17 -9.736 22.416 -12.158 1.00 10.12 H new HETATM 0 HO PHL A 17 -4.659 26.505 -6.606 1.00 13.11 H new HETATM 0 HE2 PHL A 17 -9.041 24.711 -11.550 1.00 73.43 H new HETATM 0 HE1 PHL A 17 -8.764 20.479 -10.966 1.00 13.34 H new HETATM 0 HD2 PHL A 17 -7.376 25.064 -9.765 1.00 50.22 H new HETATM 0 HD1 PHL A 17 -7.102 20.837 -9.180 1.00 4.21 H new HETATM 0 HC2 PHL A 17 -4.388 24.189 -6.634 1.00 63.04 H new HETATM 0 HC1 PHL A 17 -3.271 24.994 -7.719 1.00 63.04 H new HETATM 0 HB3 PHL A 17 -5.788 22.223 -7.886 1.00 53.02 H new HETATM 0 HB2 PHL A 17 -6.593 23.712 -7.434 1.00 53.02 H new HETATM 0 HA PHL A 17 -5.194 24.690 -9.497 1.00 51.13 H new TER 247 PHL A 17