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= -0.0414 X(o=-0.041,f=-0.041) USER MOD Single : A 14 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 17 PHL O : rot -76:sc= 1.25 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.767 0.902 -2.152 1.00 12.33 C HETATM 2 O ACE A 1 2.003 2.110 -2.121 1.00 12.21 O HETATM 3 CH3 ACE A 1 2.365 -0.029 -1.117 1.00 25.35 C HETATM 0 H1 ACE A 1 1.565 -0.526 -0.569 1.00 25.35 H new HETATM 0 H2 ACE A 1 2.983 -0.777 -1.614 1.00 25.35 H new HETATM 0 H3 ACE A 1 2.978 0.545 -0.422 1.00 25.35 H new ATOM 7 N PHE A 2 0.991 0.340 -3.073 1.00 13.44 N ATOM 8 CA PHE A 2 0.358 1.129 -4.124 1.00 25.31 C ATOM 9 C PHE A 2 -0.640 2.120 -3.534 1.00 51.42 C ATOM 10 O PHE A 2 -0.553 3.324 -3.776 1.00 62.35 O ATOM 11 CB PHE A 2 -0.347 0.211 -5.124 1.00 72.03 C ATOM 12 CG PHE A 2 -0.668 0.881 -6.430 1.00 0.13 C ATOM 13 CD1 PHE A 2 0.332 1.476 -7.182 1.00 72.13 C ATOM 14 CD2 PHE A 2 -1.969 0.917 -6.904 1.00 35.22 C ATOM 15 CE1 PHE A 2 0.040 2.093 -8.384 1.00 41.12 C ATOM 16 CE2 PHE A 2 -2.267 1.532 -8.105 1.00 50.20 C ATOM 17 CZ PHE A 2 -1.261 2.122 -8.846 1.00 13.15 C ATOM 0 H PHE A 2 0.785 -0.658 -3.113 1.00 13.44 H new ATOM 0 HA PHE A 2 1.136 1.690 -4.642 1.00 25.31 H new ATOM 0 HB2 PHE A 2 0.284 -0.657 -5.316 1.00 72.03 H new ATOM 0 HB3 PHE A 2 -1.270 -0.158 -4.678 1.00 72.03 H new ATOM 0 HD1 PHE A 2 1.351 1.458 -6.825 1.00 72.13 H new ATOM 0 HD2 PHE A 2 -2.760 0.459 -6.328 1.00 35.22 H new ATOM 0 HE1 PHE A 2 0.829 2.552 -8.961 1.00 41.12 H new ATOM 0 HE2 PHE A 2 -3.285 1.551 -8.464 1.00 50.20 H new ATOM 0 HZ PHE A 2 -1.492 2.605 -9.784 1.00 13.15 H new HETATM 27 N AIB A 3 -1.589 1.605 -2.759 1.00 41.32 N HETATM 28 CA AIB A 3 -2.605 2.444 -2.135 1.00 42.41 C HETATM 29 C AIB A 3 -1.928 3.569 -1.358 1.00 32.42 C HETATM 30 O AIB A 3 -2.285 4.737 -1.501 1.00 14.54 O HETATM 31 CB1 AIB A 3 -3.445 1.601 -1.182 1.00 10.33 C HETATM 32 CB2 AIB A 3 -3.504 3.041 -3.213 1.00 23.01 C HETATM 0 H AIB A 3 -1.675 0.611 -2.548 1.00 41.32 H new HETATM 0 HB11 AIB A 3 -4.205 2.228 -0.715 1.00 10.33 H new HETATM 0 HB12 AIB A 3 -3.929 0.797 -1.737 1.00 10.33 H new HETATM 0 HB13 AIB A 3 -2.803 1.174 -0.411 1.00 10.33 H new HETATM 0 HB21 AIB A 3 -4.264 3.668 -2.747 1.00 23.01 H new HETATM 0 HB22 AIB A 3 -2.904 3.644 -3.895 1.00 23.01 H new HETATM 0 HB23 AIB A 3 -3.988 2.238 -3.769 1.00 23.01 H new HETATM 40 N AIB A 4 -0.949 3.206 -0.535 1.00 53.51 N HETATM 41 CA AIB A 4 -0.223 4.185 0.265 1.00 24.10 C HETATM 42 C AIB A 4 0.495 5.164 -0.658 1.00 11.21 C HETATM 43 O AIB A 4 0.577 6.358 -0.369 1.00 71.34 O HETATM 44 CB1 AIB A 4 0.801 3.467 1.139 1.00 14.52 C HETATM 45 CB2 AIB A 4 -1.203 4.946 1.151 1.00 51.32 C HETATM 0 H AIB A 4 -0.641 2.242 -0.405 1.00 53.51 H new HETATM 0 HB11 AIB A 4 1.345 4.198 1.738 1.00 14.52 H new HETATM 0 HB12 AIB A 4 0.289 2.766 1.799 1.00 14.52 H new HETATM 0 HB13 AIB A 4 1.502 2.923 0.506 1.00 14.52 H new HETATM 0 HB21 AIB A 4 -0.660 5.678 1.749 1.00 51.32 H new HETATM 0 HB22 AIB A 4 -1.935 5.459 0.527 1.00 51.32 H new HETATM 0 HB23 AIB A 4 -1.715 4.246 1.811 1.00 51.32 H new HETATM 53 N AIB A 5 1.013 4.651 -1.769 1.00 50.10 N HETATM 54 CA AIB A 5 1.724 5.481 -2.735 1.00 33.45 C HETATM 55 C AIB A 5 0.827 6.635 -3.170 1.00 5.11 C HETATM 56 O AIB A 5 1.308 7.726 -3.476 1.00 64.42 O HETATM 57 CB1 AIB A 5 2.096 4.639 -3.951 1.00 11.31 C HETATM 58 CB2 AIB A 5 2.991 6.035 -2.093 1.00 2.03 C HETATM 0 H AIB A 5 0.954 3.665 -2.023 1.00 50.10 H new HETATM 0 HB11 AIB A 5 2.627 5.258 -4.674 1.00 11.31 H new HETATM 0 HB12 AIB A 5 2.736 3.814 -3.640 1.00 11.31 H new HETATM 0 HB13 AIB A 5 1.190 4.242 -4.410 1.00 11.31 H new HETATM 0 HB21 AIB A 5 3.523 6.655 -2.814 1.00 2.03 H new HETATM 0 HB22 AIB A 5 2.725 6.636 -1.223 1.00 2.03 H new HETATM 0 HB23 AIB A 5 3.632 5.210 -1.782 1.00 2.03 H new HETATM 66 N DIV A 6 -0.478 6.387 -3.195 1.00 0.32 N HETATM 67 CA DIV A 6 -1.442 7.406 -3.593 1.00 3.32 C HETATM 68 CB1 DIV A 6 -1.273 7.714 -5.077 1.00 22.30 C HETATM 69 CG1 DIV A 6 -1.207 6.480 -5.951 1.00 5.33 C HETATM 70 CB2 DIV A 6 -2.856 6.896 -3.337 1.00 1.11 C HETATM 71 C DIV A 6 -1.204 8.675 -2.781 1.00 13.13 C HETATM 72 O DIV A 6 -1.413 9.785 -3.269 1.00 33.13 O HETATM 0 HG13 DIV A 6 -0.359 5.865 -5.649 1.00 5.33 H new HETATM 0 HG12 DIV A 6 -2.128 5.907 -5.842 1.00 5.33 H new HETATM 0 HG11 DIV A 6 -1.086 6.778 -6.993 1.00 5.33 H new HETATM 0 HB23 DIV A 6 -3.026 5.989 -3.917 1.00 1.11 H new HETATM 0 HB22 DIV A 6 -2.977 6.676 -2.276 1.00 1.11 H new HETATM 0 HB21 DIV A 6 -3.577 7.658 -3.634 1.00 1.11 H new HETATM 0 HB12 DIV A 6 -2.104 8.338 -5.406 1.00 22.30 H new HETATM 0 HB11 DIV A 6 -0.362 8.296 -5.217 1.00 22.30 H new ATOM 82 N GLY A 7 -0.766 8.503 -1.537 1.00 61.22 N ATOM 83 CA GLY A 7 -0.507 9.643 -0.677 1.00 74.31 C ATOM 84 C GLY A 7 0.417 10.657 -1.321 1.00 20.11 C ATOM 85 O GLY A 7 0.274 11.862 -1.108 1.00 21.33 O ATOM 0 H GLY A 7 -0.586 7.594 -1.110 1.00 61.22 H new ATOM 0 HA2 GLY A 7 -1.451 10.125 -0.424 1.00 74.31 H new ATOM 0 HA3 GLY A 7 -0.066 9.296 0.258 1.00 74.31 H new ATOM 89 N LEU A 8 1.369 10.170 -2.109 1.00 50.44 N ATOM 90 CA LEU A 8 2.323 11.043 -2.786 1.00 14.14 C ATOM 91 C LEU A 8 1.670 11.748 -3.971 1.00 22.13 C ATOM 92 O LEU A 8 2.097 12.829 -4.374 1.00 44.04 O ATOM 93 CB LEU A 8 3.533 10.238 -3.260 1.00 25.20 C ATOM 94 CG LEU A 8 4.272 9.440 -2.185 1.00 3.44 C ATOM 95 CD1 LEU A 8 5.668 9.067 -2.661 1.00 14.41 C ATOM 96 CD2 LEU A 8 4.344 10.233 -0.888 1.00 13.04 C ATOM 0 H LEU A 8 1.501 9.176 -2.295 1.00 50.44 H new ATOM 0 HA LEU A 8 2.654 11.800 -2.075 1.00 14.14 H new ATOM 0 HB2 LEU A 8 3.203 9.546 -4.035 1.00 25.20 H new ATOM 0 HB3 LEU A 8 4.241 10.924 -3.726 1.00 25.20 H new ATOM 0 HG LEU A 8 3.717 8.521 -1.996 1.00 3.44 H new ATOM 0 HD11 LEU A 8 6.178 8.500 -1.883 1.00 14.41 H new ATOM 0 HD12 LEU A 8 5.595 8.460 -3.563 1.00 14.41 H new ATOM 0 HD13 LEU A 8 6.233 9.974 -2.878 1.00 14.41 H new ATOM 0 HD21 LEU A 8 4.873 9.650 -0.134 1.00 13.04 H new ATOM 0 HD22 LEU A 8 4.876 11.168 -1.063 1.00 13.04 H new ATOM 0 HD23 LEU A 8 3.335 10.449 -0.537 1.00 13.04 H new HETATM 108 N AIB A 9 0.632 11.129 -4.522 1.00 72.53 N HETATM 109 CA AIB A 9 -0.081 11.698 -5.660 1.00 31.53 C HETATM 110 C AIB A 9 -1.087 12.731 -5.164 1.00 3.32 C HETATM 111 O AIB A 9 -1.586 13.547 -5.938 1.00 73.21 O HETATM 112 CB1 AIB A 9 -0.817 10.589 -6.405 1.00 32.14 C HETATM 113 CB2 AIB A 9 0.915 12.368 -6.600 1.00 72.43 C HETATM 0 H AIB A 9 0.265 10.233 -4.199 1.00 72.53 H new HETATM 0 HB11 AIB A 9 -1.350 11.014 -7.256 1.00 32.14 H new HETATM 0 HB12 AIB A 9 -0.099 9.850 -6.759 1.00 32.14 H new HETATM 0 HB13 AIB A 9 -1.529 10.110 -5.733 1.00 32.14 H new HETATM 0 HB21 AIB A 9 0.383 12.793 -7.451 1.00 72.43 H new HETATM 0 HB22 AIB A 9 1.441 13.161 -6.068 1.00 72.43 H new HETATM 0 HB23 AIB A 9 1.634 11.630 -6.954 1.00 72.43 H new HETATM 121 N AIB A 10 -1.379 12.691 -3.868 1.00 20.21 N HETATM 122 CA AIB A 10 -2.325 13.624 -3.269 1.00 11.24 C HETATM 123 C AIB A 10 -1.845 15.053 -3.499 1.00 41.13 C HETATM 124 O AIB A 10 -2.564 15.897 -4.036 1.00 23.43 O HETATM 125 CB1 AIB A 10 -2.424 13.357 -1.770 1.00 65.55 C HETATM 126 CB2 AIB A 10 -3.697 13.439 -3.909 1.00 43.12 C HETATM 0 H AIB A 10 -0.974 12.022 -3.213 1.00 20.21 H new HETATM 0 HB11 AIB A 10 -3.131 14.055 -1.322 1.00 65.55 H new HETATM 0 HB12 AIB A 10 -2.767 12.336 -1.604 1.00 65.55 H new HETATM 0 HB13 AIB A 10 -1.444 13.489 -1.311 1.00 65.55 H new HETATM 0 HB21 AIB A 10 -4.405 14.137 -3.461 1.00 43.12 H new HETATM 0 HB22 AIB A 10 -3.628 13.630 -4.980 1.00 43.12 H new HETATM 0 HB23 AIB A 10 -4.041 12.418 -3.744 1.00 43.12 H new HETATM 134 N HYP A 11 -0.600 15.334 -3.085 1.00 73.43 N HETATM 135 CA HYP A 11 0.004 16.660 -3.237 1.00 1.52 C HETATM 136 C HYP A 11 -0.027 17.150 -4.681 1.00 0.24 C HETATM 137 O HYP A 11 0.130 18.342 -4.944 1.00 51.00 O HETATM 138 CB HYP A 11 1.448 16.447 -2.776 1.00 0.25 C HETATM 139 CG HYP A 11 1.394 15.237 -1.908 1.00 51.04 C HETATM 140 CD HYP A 11 0.313 14.377 -2.438 1.00 32.12 C HETATM 141 OD1 HYP A 11 1.609 15.579 -0.533 1.00 74.24 O HETATM 0 HD23 HYP A 11 -0.185 13.822 -1.643 1.00 32.12 H new HETATM 0 HD22 HYP A 11 0.695 13.644 -3.148 1.00 32.12 H new HETATM 0 HG HYP A 11 2.219 14.525 -1.936 1.00 51.04 H new HETATM 0 HD1 HYP A 11 1.567 14.768 0.016 1.00 74.24 H new HETATM 0 HB3 HYP A 11 2.116 16.296 -3.624 1.00 0.25 H new HETATM 0 HB2 HYP A 11 1.820 17.312 -2.227 1.00 0.25 H new HETATM 0 HA HYP A 11 -0.532 17.419 -2.668 1.00 1.52 H new ATOM 149 N GLN A 12 -0.231 16.223 -5.611 1.00 3.11 N ATOM 150 CA GLN A 12 -0.282 16.562 -7.028 1.00 40.01 C ATOM 151 C GLN A 12 -1.700 16.933 -7.448 1.00 75.21 C ATOM 152 O GLN A 12 -1.909 17.537 -8.500 1.00 21.40 O ATOM 153 CB GLN A 12 0.223 15.391 -7.873 1.00 1.02 C ATOM 154 CG GLN A 12 1.739 15.277 -7.910 1.00 75.02 C ATOM 155 CD GLN A 12 2.381 16.329 -8.792 1.00 64.14 C ATOM 156 OE1 GLN A 12 2.362 16.223 -10.019 1.00 65.11 O ATOM 157 NE2 GLN A 12 2.955 17.353 -8.171 1.00 61.33 N ATOM 0 H GLN A 12 -0.364 15.232 -5.409 1.00 3.11 H new ATOM 0 HA GLN A 12 0.364 17.425 -7.193 1.00 40.01 H new ATOM 0 HB2 GLN A 12 -0.193 14.464 -7.480 1.00 1.02 H new ATOM 0 HB3 GLN A 12 -0.150 15.501 -8.891 1.00 1.02 H new ATOM 0 HG2 GLN A 12 2.131 15.369 -6.897 1.00 75.02 H new ATOM 0 HG3 GLN A 12 2.017 14.287 -8.271 1.00 75.02 H new ATOM 0 HE21 GLN A 12 2.947 17.401 -7.152 1.00 61.33 H new ATOM 0 HE22 GLN A 12 3.403 18.092 -8.713 1.00 61.33 H new HETATM 166 N DIV A 13 -2.673 16.567 -6.619 1.00 65.21 N HETATM 167 CA DIV A 13 -4.072 16.861 -6.905 1.00 64.30 C HETATM 168 CB1 DIV A 13 -4.461 16.231 -8.238 1.00 72.12 C HETATM 169 CG1 DIV A 13 -3.690 14.971 -8.565 1.00 42.12 C HETATM 170 CB2 DIV A 13 -4.948 16.288 -5.797 1.00 33.45 C HETATM 171 C DIV A 13 -4.269 18.371 -6.979 1.00 42.15 C HETATM 172 O DIV A 13 -4.835 18.902 -7.935 1.00 60.55 O HETATM 0 HG13 DIV A 13 -2.625 15.198 -8.613 1.00 42.12 H new HETATM 0 HG12 DIV A 13 -3.867 14.225 -7.791 1.00 42.12 H new HETATM 0 HG11 DIV A 13 -4.022 14.581 -9.527 1.00 42.12 H new HETATM 0 HB23 DIV A 13 -4.807 15.208 -5.743 1.00 33.45 H new HETATM 0 HB22 DIV A 13 -4.670 16.738 -4.844 1.00 33.45 H new HETATM 0 HB21 DIV A 13 -5.994 16.507 -6.010 1.00 33.45 H new HETATM 0 HB12 DIV A 13 -5.526 16.001 -8.223 1.00 72.12 H new HETATM 0 HB11 DIV A 13 -4.303 16.959 -9.033 1.00 72.12 H new HETATM 182 N HYP A 14 -3.791 19.082 -5.947 1.00 52.23 N HETATM 183 CA HYP A 14 -3.903 20.542 -5.873 1.00 22.14 C HETATM 184 C HYP A 14 -2.796 21.248 -6.648 1.00 2.32 C HETATM 185 O HYP A 14 -2.784 22.474 -6.753 1.00 2.32 O HETATM 186 CB HYP A 14 -3.775 20.831 -4.375 1.00 12.31 C HETATM 187 CG HYP A 14 -3.041 19.658 -3.824 1.00 4.23 C HETATM 188 CD HYP A 14 -3.105 18.516 -4.774 1.00 31.11 C HETATM 189 OD1 HYP A 14 -3.560 19.281 -2.543 1.00 33.14 O HETATM 0 HD23 HYP A 14 -3.656 17.675 -4.354 1.00 31.11 H new HETATM 0 HD22 HYP A 14 -2.110 18.150 -5.029 1.00 31.11 H new HETATM 0 HG HYP A 14 -1.997 19.941 -3.691 1.00 4.23 H new HETATM 0 HD1 HYP A 14 -3.063 18.508 -2.203 1.00 33.14 H new HETATM 0 HB3 HYP A 14 -3.231 21.758 -4.196 1.00 12.31 H new HETATM 0 HB2 HYP A 14 -4.754 20.941 -3.908 1.00 12.31 H new HETATM 0 HA HYP A 14 -4.833 20.903 -6.313 1.00 22.14 H new HETATM 197 N AIB A 15 -1.867 20.467 -7.189 1.00 75.45 N HETATM 198 CA AIB A 15 -0.756 21.018 -7.956 1.00 15.04 C HETATM 199 C AIB A 15 -1.300 21.884 -9.087 1.00 63.14 C HETATM 200 O AIB A 15 -0.973 23.065 -9.210 1.00 63.54 O HETATM 201 CB1 AIB A 15 0.073 19.879 -8.540 1.00 11.31 C HETATM 202 CB2 AIB A 15 0.120 21.868 -7.041 1.00 74.41 C HETATM 0 H AIB A 15 -1.862 19.450 -7.110 1.00 75.45 H new HETATM 0 HB11 AIB A 15 0.904 20.290 -9.113 1.00 11.31 H new HETATM 0 HB12 AIB A 15 0.462 19.260 -7.731 1.00 11.31 H new HETATM 0 HB13 AIB A 15 -0.553 19.271 -9.193 1.00 11.31 H new HETATM 0 HB21 AIB A 15 0.951 22.281 -7.613 1.00 74.41 H new HETATM 0 HB22 AIB A 15 -0.472 22.682 -6.623 1.00 74.41 H new HETATM 0 HB23 AIB A 15 0.508 21.250 -6.232 1.00 74.41 H new ATOM 210 N PRO A 16 -2.150 21.286 -9.935 1.00 65.52 N ATOM 211 CA PRO A 16 -2.757 21.984 -11.072 1.00 3.11 C ATOM 212 C PRO A 16 -3.299 23.356 -10.687 1.00 10.23 C ATOM 213 O PRO A 16 -3.306 24.282 -11.498 1.00 51.20 O ATOM 214 CB PRO A 16 -3.900 21.055 -11.490 1.00 4.44 C ATOM 215 CG PRO A 16 -3.478 19.704 -11.026 1.00 60.21 C ATOM 216 CD PRO A 16 -2.584 19.881 -9.849 1.00 4.11 C ATOM 0 HA PRO A 16 -2.035 22.176 -11.865 1.00 3.11 H new ATOM 0 HB2 PRO A 16 -4.842 21.355 -11.031 1.00 4.44 H new ATOM 0 HB3 PRO A 16 -4.051 21.074 -12.569 1.00 4.44 H new ATOM 0 HG2 PRO A 16 -4.348 19.104 -10.757 1.00 60.21 H new ATOM 0 HG3 PRO A 16 -2.958 19.172 -11.823 1.00 60.21 H new ATOM 0 HD2 PRO A 16 -3.110 19.683 -8.915 1.00 4.11 H new ATOM 0 HD3 PRO A 16 -1.735 19.199 -9.887 1.00 4.11 H new HETATM 224 N PHL A 17 -3.752 23.480 -9.444 1.00 14.43 N HETATM 225 CA PHL A 17 -4.297 24.740 -8.951 1.00 13.10 C HETATM 226 C PHL A 17 -3.318 25.422 -8.000 1.00 63.40 C HETATM 227 O PHL A 17 -1.985 25.391 -8.525 1.00 63.00 O HETATM 228 CB PHL A 17 -5.631 24.500 -8.241 1.00 54.22 C HETATM 229 CG PHL A 17 -6.779 24.275 -9.183 1.00 75.40 C HETATM 230 CD1 PHL A 17 -7.137 25.244 -10.106 1.00 4.41 C HETATM 231 CD2 PHL A 17 -7.502 23.093 -9.145 1.00 61.11 C HETATM 232 CE1 PHL A 17 -8.192 25.040 -10.974 1.00 73.13 C HETATM 233 CE2 PHL A 17 -8.558 22.883 -10.011 1.00 72.42 C HETATM 234 CZ PHL A 17 -8.905 23.858 -10.926 1.00 63.30 C HETATM 0 HZ PHL A 17 -9.739 23.695 -11.608 1.00 63.30 H new HETATM 0 HO PHL A 17 -1.608 24.494 -8.409 1.00 63.00 H new HETATM 0 HE2 PHL A 17 -9.117 21.948 -9.972 1.00 72.42 H new HETATM 0 HE1 PHL A 17 -8.462 25.811 -11.696 1.00 73.13 H new HETATM 0 HD2 PHL A 17 -7.235 22.321 -8.424 1.00 61.11 H new HETATM 0 HD1 PHL A 17 -6.579 26.179 -10.148 1.00 4.41 H new HETATM 0 HC2 PHL A 17 -3.624 26.455 -7.837 1.00 63.40 H new HETATM 0 HC1 PHL A 17 -3.342 24.925 -7.030 1.00 63.40 H new HETATM 0 HB3 PHL A 17 -5.534 23.634 -7.586 1.00 54.22 H new HETATM 0 HB2 PHL A 17 -5.855 25.357 -7.606 1.00 54.22 H new HETATM 0 HA PHL A 17 -4.461 25.395 -9.807 1.00 13.10 H new TER 247 PHL A 17