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= -0.588 X(o=-0.59,f=-0.26) 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 1.702 0.899 -2.096 1.00 73.22 C HETATM 2 O ACE A 1 1.942 2.106 -2.068 1.00 72.01 O HETATM 3 CH3 ACE A 1 2.289 -0.031 -1.053 1.00 31.00 C HETATM 0 H1 ACE A 1 1.483 -0.523 -0.509 1.00 31.00 H new HETATM 0 H2 ACE A 1 2.908 -0.783 -1.543 1.00 31.00 H new HETATM 0 H3 ACE A 1 2.899 0.543 -0.356 1.00 31.00 H new ATOM 7 N PHE A 2 0.931 0.336 -3.021 1.00 52.30 N ATOM 8 CA PHE A 2 0.310 1.123 -4.080 1.00 74.12 C ATOM 9 C PHE A 2 -0.690 2.121 -3.502 1.00 22.50 C ATOM 10 O PHE A 2 -0.596 3.323 -3.748 1.00 60.40 O ATOM 11 CB PHE A 2 -0.392 0.204 -5.083 1.00 21.04 C ATOM 12 CG PHE A 2 -0.705 0.872 -6.391 1.00 22.10 C ATOM 13 CD1 PHE A 2 0.309 1.199 -7.277 1.00 0.32 C ATOM 14 CD2 PHE A 2 -2.013 1.173 -6.735 1.00 21.12 C ATOM 15 CE1 PHE A 2 0.024 1.814 -8.482 1.00 25.32 C ATOM 16 CE2 PHE A 2 -2.304 1.787 -7.938 1.00 65.35 C ATOM 17 CZ PHE A 2 -1.284 2.109 -8.813 1.00 25.45 C ATOM 0 H PHE A 2 0.722 -0.662 -3.058 1.00 52.30 H new ATOM 0 HA PHE A 2 1.095 1.678 -4.593 1.00 74.12 H new ATOM 0 HB2 PHE A 2 0.238 -0.665 -5.270 1.00 21.04 H new ATOM 0 HB3 PHE A 2 -1.318 -0.163 -4.641 1.00 21.04 H new ATOM 0 HD1 PHE A 2 1.334 0.971 -7.023 1.00 0.32 H new ATOM 0 HD2 PHE A 2 -2.814 0.925 -6.055 1.00 21.12 H new ATOM 0 HE1 PHE A 2 0.824 2.064 -9.164 1.00 25.32 H new ATOM 0 HE2 PHE A 2 -3.328 2.015 -8.194 1.00 65.35 H new ATOM 0 HZ PHE A 2 -1.509 2.590 -9.753 1.00 25.45 H new HETATM 27 N AIB A 3 -1.647 1.612 -2.732 1.00 64.05 N HETATM 28 CA AIB A 3 -2.664 2.457 -2.119 1.00 50.24 C HETATM 29 C AIB A 3 -1.989 3.582 -1.341 1.00 73.05 C HETATM 30 O AIB A 3 -2.341 4.752 -1.492 1.00 21.43 O HETATM 31 CB1 AIB A 3 -3.515 1.621 -1.169 1.00 64.12 C HETATM 32 CB2 AIB A 3 -3.553 3.053 -3.206 1.00 64.24 C HETATM 0 H AIB A 3 -1.739 0.619 -2.518 1.00 64.05 H new HETATM 0 HB11 AIB A 3 -4.276 2.253 -0.710 1.00 64.12 H new HETATM 0 HB12 AIB A 3 -3.998 0.817 -1.725 1.00 64.12 H new HETATM 0 HB13 AIB A 3 -2.881 1.195 -0.392 1.00 64.12 H new HETATM 0 HB21 AIB A 3 -4.314 3.685 -2.748 1.00 64.24 H new HETATM 0 HB22 AIB A 3 -2.946 3.651 -3.886 1.00 64.24 H new HETATM 0 HB23 AIB A 3 -4.036 2.250 -3.762 1.00 64.24 H new HETATM 40 N AIB A 4 -1.018 3.220 -0.510 1.00 31.53 N HETATM 41 CA AIB A 4 -0.294 4.198 0.292 1.00 1.40 C HETATM 42 C AIB A 4 0.434 5.171 -0.629 1.00 42.43 C HETATM 43 O AIB A 4 0.518 6.366 -0.345 1.00 24.21 O HETATM 44 CB1 AIB A 4 0.720 3.481 1.177 1.00 71.21 C HETATM 45 CB2 AIB A 4 -1.278 4.967 1.167 1.00 34.02 C HETATM 0 H AIB A 4 -0.714 2.256 -0.374 1.00 31.53 H new HETATM 0 HB11 AIB A 4 1.261 4.213 1.777 1.00 71.21 H new HETATM 0 HB12 AIB A 4 0.200 2.785 1.836 1.00 71.21 H new HETATM 0 HB13 AIB A 4 1.424 2.932 0.552 1.00 71.21 H new HETATM 0 HB21 AIB A 4 -0.737 5.699 1.767 1.00 34.02 H new HETATM 0 HB22 AIB A 4 -2.002 5.481 0.535 1.00 34.02 H new HETATM 0 HB23 AIB A 4 -1.799 4.272 1.825 1.00 34.02 H new HETATM 53 N AIB A 5 0.959 4.652 -1.734 1.00 60.02 N HETATM 54 CA AIB A 5 1.680 5.475 -2.698 1.00 2.04 C HETATM 55 C AIB A 5 0.792 6.631 -3.144 1.00 12.52 C HETATM 56 O AIB A 5 1.279 7.719 -3.450 1.00 43.03 O HETATM 57 CB1 AIB A 5 2.058 4.628 -3.908 1.00 20.30 C HETATM 58 CB2 AIB A 5 2.945 6.027 -2.048 1.00 61.25 C HETATM 0 H AIB A 5 0.899 3.665 -1.984 1.00 60.02 H new HETATM 0 HB11 AIB A 5 2.597 5.243 -4.629 1.00 20.30 H new HETATM 0 HB12 AIB A 5 2.693 3.802 -3.589 1.00 20.30 H new HETATM 0 HB13 AIB A 5 1.154 4.233 -4.372 1.00 20.30 H new HETATM 0 HB21 AIB A 5 3.485 6.642 -2.768 1.00 61.25 H new HETATM 0 HB22 AIB A 5 2.675 6.633 -1.183 1.00 61.25 H new HETATM 0 HB23 AIB A 5 3.580 5.201 -1.728 1.00 61.25 H new HETATM 66 N DIV A 6 -0.514 6.389 -3.178 1.00 33.41 N HETATM 67 CA DIV A 6 -1.471 7.410 -3.587 1.00 1.02 C HETATM 68 CB1 DIV A 6 -1.290 7.711 -5.071 1.00 3.22 C HETATM 69 CG1 DIV A 6 -1.222 6.474 -5.940 1.00 1.45 C HETATM 70 CB2 DIV A 6 -2.889 6.906 -3.340 1.00 11.32 C HETATM 71 C DIV A 6 -1.235 8.681 -2.778 1.00 24.24 C HETATM 72 O DIV A 6 -1.435 9.790 -3.271 1.00 73.43 O HETATM 0 HG13 DIV A 6 -0.379 5.857 -5.630 1.00 1.45 H new HETATM 0 HG12 DIV A 6 -2.146 5.905 -5.836 1.00 1.45 H new HETATM 0 HG11 DIV A 6 -1.093 6.768 -6.982 1.00 1.45 H new HETATM 0 HB23 DIV A 6 -3.058 5.998 -3.918 1.00 11.32 H new HETATM 0 HB22 DIV A 6 -3.019 6.691 -2.279 1.00 11.32 H new HETATM 0 HB21 DIV A 6 -3.605 7.669 -3.646 1.00 11.32 H new HETATM 0 HB12 DIV A 6 -2.116 8.336 -5.409 1.00 3.22 H new HETATM 0 HB11 DIV A 6 -0.376 8.290 -5.206 1.00 3.22 H new ATOM 82 N GLY A 7 -0.807 8.511 -1.530 1.00 44.31 N ATOM 83 CA GLY A 7 -0.550 9.653 -0.672 1.00 51.32 C ATOM 84 C GLY A 7 0.384 10.661 -1.312 1.00 54.34 C ATOM 85 O GLY A 7 0.244 11.867 -1.105 1.00 10.42 O ATOM 0 H GLY A 7 -0.634 7.603 -1.098 1.00 44.31 H new ATOM 0 HA2 GLY A 7 -1.494 10.141 -0.429 1.00 51.32 H new ATOM 0 HA3 GLY A 7 -0.118 9.308 0.267 1.00 51.32 H new ATOM 89 N LEU A 8 1.340 10.168 -2.092 1.00 34.14 N ATOM 90 CA LEU A 8 2.302 11.034 -2.764 1.00 1.15 C ATOM 91 C LEU A 8 1.662 11.737 -3.956 1.00 40.23 C ATOM 92 O LEU A 8 2.097 12.815 -4.361 1.00 30.03 O ATOM 93 CB LEU A 8 3.513 10.222 -3.225 1.00 63.15 C ATOM 94 CG LEU A 8 4.241 9.426 -2.141 1.00 52.13 C ATOM 95 CD1 LEU A 8 5.638 9.044 -2.606 1.00 54.31 C ATOM 96 CD2 LEU A 8 4.307 10.224 -0.847 1.00 52.34 C ATOM 0 H LEU A 8 1.469 9.173 -2.275 1.00 34.14 H new ATOM 0 HA LEU A 8 2.630 11.792 -2.053 1.00 1.15 H new ATOM 0 HB2 LEU A 8 3.186 9.528 -3.999 1.00 63.15 H new ATOM 0 HB3 LEU A 8 4.227 10.903 -3.688 1.00 63.15 H new ATOM 0 HG LEU A 8 3.681 8.510 -1.952 1.00 52.13 H new ATOM 0 HD11 LEU A 8 6.141 8.478 -1.822 1.00 54.31 H new ATOM 0 HD12 LEU A 8 5.568 8.433 -3.506 1.00 54.31 H new ATOM 0 HD13 LEU A 8 6.208 9.947 -2.824 1.00 54.31 H new ATOM 0 HD21 LEU A 8 4.828 9.642 -0.087 1.00 52.34 H new ATOM 0 HD22 LEU A 8 4.844 11.157 -1.022 1.00 52.34 H new ATOM 0 HD23 LEU A 8 3.296 10.446 -0.504 1.00 52.34 H new HETATM 108 N AIB A 9 0.625 11.120 -4.514 1.00 2.33 N HETATM 109 CA AIB A 9 -0.076 11.688 -5.659 1.00 14.04 C HETATM 110 C AIB A 9 -1.081 12.728 -5.174 1.00 73.14 C HETATM 111 O AIB A 9 -1.571 13.543 -5.956 1.00 32.24 O HETATM 112 CB1 AIB A 9 -0.811 10.580 -6.405 1.00 74.31 C HETATM 113 CB2 AIB A 9 0.930 12.350 -6.594 1.00 13.30 C HETATM 0 H AIB A 9 0.252 10.227 -4.192 1.00 2.33 H new HETATM 0 HB11 AIB A 9 -1.335 11.004 -7.261 1.00 74.31 H new HETATM 0 HB12 AIB A 9 -0.093 9.836 -6.751 1.00 74.31 H new HETATM 0 HB13 AIB A 9 -1.530 10.107 -5.737 1.00 74.31 H new HETATM 0 HB21 AIB A 9 0.406 12.775 -7.450 1.00 13.30 H new HETATM 0 HB22 AIB A 9 1.456 13.142 -6.061 1.00 13.30 H new HETATM 0 HB23 AIB A 9 1.648 11.607 -6.940 1.00 13.30 H new HETATM 121 N AIB A 10 -1.384 12.693 -3.881 1.00 1.52 N HETATM 122 CA AIB A 10 -2.331 13.633 -3.292 1.00 43.13 C HETATM 123 C AIB A 10 -1.842 15.059 -3.525 1.00 15.15 C HETATM 124 O AIB A 10 -2.553 15.904 -4.070 1.00 34.34 O HETATM 125 CB1 AIB A 10 -2.442 13.371 -1.794 1.00 41.50 C HETATM 126 CB2 AIB A 10 -3.698 13.452 -3.943 1.00 20.40 C HETATM 0 H AIB A 10 -0.988 12.024 -3.221 1.00 1.52 H new HETATM 0 HB11 AIB A 10 -3.150 14.073 -1.353 1.00 41.50 H new HETATM 0 HB12 AIB A 10 -2.791 12.352 -1.628 1.00 41.50 H new HETATM 0 HB13 AIB A 10 -1.465 13.500 -1.329 1.00 41.50 H new HETATM 0 HB21 AIB A 10 -4.406 14.154 -3.503 1.00 20.40 H new HETATM 0 HB22 AIB A 10 -3.619 13.639 -5.014 1.00 20.40 H new HETATM 0 HB23 AIB A 10 -4.048 12.433 -3.778 1.00 20.40 H new HETATM 134 N HYP A 11 -0.600 15.336 -3.102 1.00 20.22 N HETATM 135 CA HYP A 11 0.011 16.659 -3.253 1.00 44.45 C HETATM 136 C HYP A 11 -0.006 17.144 -4.699 1.00 73.12 C HETATM 137 O HYP A 11 0.158 18.334 -4.966 1.00 12.12 O HETATM 138 CB HYP A 11 1.451 16.442 -2.780 1.00 73.31 C HETATM 139 CG HYP A 11 1.385 15.235 -1.909 1.00 35.00 C HETATM 140 CD HYP A 11 0.304 14.378 -2.444 1.00 30.53 C HETATM 141 OD1 HYP A 11 1.623 15.576 -0.538 1.00 2.13 O HETATM 0 HD23 HYP A 11 -0.202 13.828 -1.651 1.00 30.53 H new HETATM 0 HD22 HYP A 11 0.688 13.640 -3.148 1.00 30.53 H new HETATM 0 HG HYP A 11 2.195 14.505 -1.926 1.00 35.00 H new HETATM 0 HD1 HYP A 11 1.573 14.768 0.014 1.00 2.13 H new HETATM 0 HB3 HYP A 11 2.125 16.286 -3.622 1.00 73.31 H new HETATM 0 HB2 HYP A 11 1.822 17.307 -2.230 1.00 73.31 H new HETATM 0 HA HYP A 11 -0.527 17.422 -2.690 1.00 44.45 H new ATOM 149 N GLN A 12 -0.207 16.214 -5.628 1.00 3.34 N ATOM 150 CA GLN A 12 -0.245 16.548 -7.046 1.00 55.25 C ATOM 151 C GLN A 12 -1.659 16.923 -7.479 1.00 40.40 C ATOM 152 O GLN A 12 -1.857 17.524 -8.535 1.00 4.13 O ATOM 153 CB GLN A 12 0.261 15.372 -7.883 1.00 22.11 C ATOM 154 CG GLN A 12 1.776 15.251 -7.908 1.00 43.20 C ATOM 155 CD GLN A 12 2.447 16.449 -8.551 1.00 54.14 C ATOM 156 OE1 GLN A 12 2.615 16.500 -9.770 1.00 42.41 O ATOM 157 NE2 GLN A 12 2.833 17.421 -7.734 1.00 1.42 N ATOM 0 H GLN A 12 -0.346 15.224 -5.424 1.00 3.34 H new ATOM 0 HA GLN A 12 0.406 17.407 -7.208 1.00 55.25 H new ATOM 0 HB2 GLN A 12 -0.163 14.448 -7.490 1.00 22.11 H new ATOM 0 HB3 GLN A 12 -0.104 15.480 -8.905 1.00 22.11 H new ATOM 0 HG2 GLN A 12 2.144 15.137 -6.888 1.00 43.20 H new ATOM 0 HG3 GLN A 12 2.056 14.348 -8.451 1.00 43.20 H new ATOM 0 HE21 GLN A 12 2.674 17.337 -6.730 1.00 1.42 H new ATOM 0 HE22 GLN A 12 3.289 18.252 -8.110 1.00 1.42 H new HETATM 166 N DIV A 13 -2.639 16.565 -6.656 1.00 71.22 N HETATM 167 CA DIV A 13 -4.035 16.864 -6.954 1.00 64.32 C HETATM 168 CB1 DIV A 13 -4.416 16.231 -8.288 1.00 74.40 C HETATM 169 CG1 DIV A 13 -3.648 14.966 -8.604 1.00 42.44 C HETATM 170 CB2 DIV A 13 -4.922 16.298 -5.851 1.00 14.45 C HETATM 171 C DIV A 13 -4.225 18.375 -7.036 1.00 24.43 C HETATM 172 O DIV A 13 -4.781 18.904 -7.998 1.00 71.11 O HETATM 0 HG13 DIV A 13 -2.582 15.188 -8.644 1.00 42.44 H new HETATM 0 HG12 DIV A 13 -3.835 14.223 -7.828 1.00 42.44 H new HETATM 0 HG11 DIV A 13 -3.973 14.574 -9.568 1.00 42.44 H new HETATM 0 HB23 DIV A 13 -4.786 15.218 -5.793 1.00 14.45 H new HETATM 0 HB22 DIV A 13 -4.649 16.750 -4.897 1.00 14.45 H new HETATM 0 HB21 DIV A 13 -5.966 16.521 -6.073 1.00 14.45 H new HETATM 0 HB12 DIV A 13 -5.482 16.006 -8.281 1.00 74.40 H new HETATM 0 HB11 DIV A 13 -4.248 16.956 -9.085 1.00 74.40 H new HETATM 182 N HYP A 14 -3.752 19.087 -6.002 1.00 51.44 N HETATM 183 CA HYP A 14 -3.858 20.548 -5.934 1.00 61.10 C HETATM 184 C HYP A 14 -2.742 21.247 -6.703 1.00 62.30 C HETATM 185 O HYP A 14 -2.724 22.472 -6.812 1.00 43.24 O HETATM 186 CB HYP A 14 -3.741 20.842 -4.436 1.00 41.34 C HETATM 187 CG HYP A 14 -3.016 19.668 -3.875 1.00 42.11 C HETATM 188 CD HYP A 14 -3.078 18.523 -4.822 1.00 24.44 C HETATM 189 OD1 HYP A 14 -3.415 19.415 -2.522 1.00 42.12 O HETATM 0 HD23 HYP A 14 -3.636 17.686 -4.403 1.00 24.44 H new HETATM 0 HD22 HYP A 14 -2.083 18.151 -5.068 1.00 24.44 H new HETATM 0 HG HYP A 14 -1.950 19.877 -3.783 1.00 42.11 H new HETATM 0 HD1 HYP A 14 -2.927 18.639 -2.177 1.00 42.12 H new HETATM 0 HB3 HYP A 14 -3.195 21.768 -4.256 1.00 41.34 H new HETATM 0 HB2 HYP A 14 -4.723 20.957 -3.977 1.00 41.34 H new HETATM 0 HA HYP A 14 -4.782 20.911 -6.383 1.00 61.10 H new HETATM 197 N AIB A 15 -1.813 20.459 -7.235 1.00 23.05 N HETATM 198 CA AIB A 15 -0.693 21.003 -7.994 1.00 33.21 C HETATM 199 C AIB A 15 -1.224 21.867 -9.133 1.00 62.21 C HETATM 200 O AIB A 15 -0.891 23.045 -9.258 1.00 1.51 O HETATM 201 CB1 AIB A 15 0.136 19.858 -8.567 1.00 53.34 C HETATM 202 CB2 AIB A 15 0.179 21.852 -7.076 1.00 22.04 C HETATM 0 H AIB A 15 -1.814 19.442 -7.154 1.00 23.05 H new HETATM 0 HB11 AIB A 15 0.973 20.264 -9.135 1.00 53.34 H new HETATM 0 HB12 AIB A 15 0.515 19.240 -7.753 1.00 53.34 H new HETATM 0 HB13 AIB A 15 -0.487 19.251 -9.224 1.00 53.34 H new HETATM 0 HB21 AIB A 15 1.016 22.259 -7.643 1.00 22.04 H new HETATM 0 HB22 AIB A 15 -0.413 22.670 -6.666 1.00 22.04 H new HETATM 0 HB23 AIB A 15 0.558 21.235 -6.261 1.00 22.04 H new ATOM 210 N PRO A 16 -2.070 21.269 -9.985 1.00 65.14 N ATOM 211 CA PRO A 16 -2.665 21.966 -11.130 1.00 23.25 C ATOM 212 C PRO A 16 -3.204 23.341 -10.754 1.00 13.55 C ATOM 213 O PRO A 16 -3.201 24.264 -11.568 1.00 53.53 O ATOM 214 CB PRO A 16 -3.808 21.040 -11.553 1.00 11.31 C ATOM 215 CG PRO A 16 -3.396 19.689 -11.081 1.00 61.42 C ATOM 216 CD PRO A 16 -2.510 19.867 -9.897 1.00 73.44 C ATOM 0 HA PRO A 16 -1.936 22.153 -11.918 1.00 23.25 H new ATOM 0 HB2 PRO A 16 -4.752 21.346 -11.103 1.00 11.31 H new ATOM 0 HB3 PRO A 16 -3.951 21.055 -12.634 1.00 11.31 H new ATOM 0 HG2 PRO A 16 -4.270 19.094 -10.817 1.00 61.42 H new ATOM 0 HG3 PRO A 16 -2.872 19.152 -11.872 1.00 61.42 H new ATOM 0 HD2 PRO A 16 -3.044 19.675 -8.967 1.00 73.44 H new ATOM 0 HD3 PRO A 16 -1.663 19.181 -9.926 1.00 73.44 H new HETATM 224 N PHL A 17 -3.667 23.472 -9.515 1.00 2.24 N HETATM 225 CA PHL A 17 -4.210 24.736 -9.031 1.00 13.02 C HETATM 226 C PHL A 17 -3.173 25.495 -8.209 1.00 44.44 C HETATM 227 O PHL A 17 -3.286 26.909 -8.416 1.00 72.10 O HETATM 228 CB PHL A 17 -5.463 24.487 -8.187 1.00 44.54 C HETATM 229 CG PHL A 17 -6.704 24.273 -9.006 1.00 24.42 C HETATM 230 CD1 PHL A 17 -7.377 23.062 -8.963 1.00 0.55 C HETATM 231 CD2 PHL A 17 -7.196 25.281 -9.819 1.00 33.42 C HETATM 232 CE1 PHL A 17 -8.520 22.862 -9.714 1.00 65.51 C HETATM 233 CE2 PHL A 17 -8.338 25.086 -10.572 1.00 75.42 C HETATM 234 CZ PHL A 17 -9.000 23.874 -10.521 1.00 12.22 C HETATM 0 HZ PHL A 17 -9.899 23.717 -11.117 1.00 12.22 H new HETATM 0 HO PHL A 17 -2.612 27.373 -7.877 1.00 72.10 H new HETATM 0 HE2 PHL A 17 -8.717 25.888 -11.206 1.00 75.42 H new HETATM 0 HE1 PHL A 17 -9.042 21.906 -9.669 1.00 65.51 H new HETATM 0 HD2 PHL A 17 -6.677 26.238 -9.865 1.00 33.42 H new HETATM 0 HD1 PHL A 17 -7.001 22.258 -8.330 1.00 0.55 H new HETATM 0 HC2 PHL A 17 -3.305 25.267 -7.151 1.00 44.44 H new HETATM 0 HC1 PHL A 17 -2.172 25.163 -8.484 1.00 44.44 H new HETATM 0 HB3 PHL A 17 -5.299 23.614 -7.556 1.00 44.54 H new HETATM 0 HB2 PHL A 17 -5.618 25.336 -7.522 1.00 44.54 H new HETATM 0 HA PHL A 17 -4.477 25.343 -9.896 1.00 13.02 H new TER 247 PHL A 17