USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, 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 5 DIV H2 : A 5 DIV N : A 4 AIB C :(H bumps) USER MOD NoAdj-H: A 10 HYP H : A 10 HYP N : A 9 AIB C :(H bumps) USER MOD NoAdj-H: A 12 DIV H2 : A 12 DIV N : A 11 GLN C :(H bumps) USER MOD NoAdj-H: A 12 DIV H : A 12 DIV N : A 11 GLN C :(H bumps) USER MOD NoAdj-H: A 13 HYP H : A 13 HYP N : A 12 DIV C :(H bumps) USER MOD NoAdj-H: A 16 PHL HA : A 16 PHL CA : A 16 PHL CB :(H bumps) USER MOD NoAdj-H: A 16 PHL H2 : A 16 PHL N : A 15 PRO C :(H bumps) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.378 X(o=-0.38,f=-0.5) USER MOD Single : A 13 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 16 PHL O : rot 180:sc=-0.00701 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 0.494 4.746 1.477 1.00 20.00 C HETATM 2 O ACE A 0 -0.200 4.527 2.471 1.00 20.00 O HETATM 3 CH3 ACE A 0 1.682 4.702 2.461 1.00 20.00 C HETATM 0 H1 ACE A 0 2.367 3.906 2.169 1.00 20.00 H new HETATM 0 H2 ACE A 0 2.206 5.658 2.442 1.00 20.00 H new HETATM 0 H3 ACE A 0 1.313 4.511 3.469 1.00 20.00 H new ATOM 7 N PHE A 1 0.725 3.795 0.551 1.00 20.00 N ATOM 8 CA PHE A 1 0.166 2.492 0.935 1.00 20.00 C ATOM 9 C PHE A 1 1.230 1.565 1.524 1.00 20.00 C ATOM 10 O PHE A 1 2.373 1.537 1.033 1.00 20.00 O ATOM 11 CB PHE A 1 -0.488 1.818 -0.275 1.00 20.00 C ATOM 12 CG PHE A 1 -1.676 0.975 0.090 1.00 20.00 C ATOM 13 CD1 PHE A 1 -1.595 -0.407 0.048 1.00 20.00 C ATOM 14 CD2 PHE A 1 -2.870 1.562 0.476 1.00 20.00 C ATOM 15 CE1 PHE A 1 -2.683 -1.190 0.384 1.00 20.00 C ATOM 16 CE2 PHE A 1 -3.962 0.785 0.814 1.00 20.00 C ATOM 17 CZ PHE A 1 -3.867 -0.592 0.769 1.00 20.00 C ATOM 0 H PHE A 1 1.218 3.876 -0.338 1.00 20.00 H new ATOM 0 HA PHE A 1 -0.584 2.676 1.704 1.00 20.00 H new ATOM 0 HB2 PHE A 1 -0.798 2.584 -0.986 1.00 20.00 H new ATOM 0 HB3 PHE A 1 0.251 1.195 -0.779 1.00 20.00 H new ATOM 0 HD1 PHE A 1 -0.670 -0.878 -0.251 1.00 20.00 H new ATOM 0 HD2 PHE A 1 -2.948 2.639 0.513 1.00 20.00 H new ATOM 0 HE1 PHE A 1 -2.608 -2.267 0.346 1.00 20.00 H new ATOM 0 HE2 PHE A 1 -4.888 1.254 1.113 1.00 20.00 H new ATOM 0 HZ PHE A 1 -4.718 -1.201 1.035 1.00 20.00 H new HETATM 27 N AIB A 2 0.819 0.815 2.572 1.00 20.00 N HETATM 28 CA AIB A 2 1.708 -0.133 3.256 1.00 20.00 C HETATM 29 C AIB A 2 2.088 -1.307 2.331 1.00 20.00 C HETATM 30 O AIB A 2 1.709 -2.451 2.633 1.00 20.00 O HETATM 31 CB1 AIB A 2 1.005 -0.736 4.470 1.00 20.00 C HETATM 32 CB2 AIB A 2 3.006 0.559 3.667 1.00 20.00 C HETATM 0 H AIB A 2 -0.125 0.853 2.958 1.00 20.00 H new HETATM 0 HB11 AIB A 2 1.675 -1.437 4.968 1.00 20.00 H new HETATM 0 HB12 AIB A 2 0.731 0.059 5.164 1.00 20.00 H new HETATM 0 HB13 AIB A 2 0.106 -1.261 4.146 1.00 20.00 H new HETATM 0 HB21 AIB A 2 3.655 -0.156 4.173 1.00 20.00 H new HETATM 0 HB22 AIB A 2 3.510 0.943 2.780 1.00 20.00 H new HETATM 0 HB23 AIB A 2 2.780 1.385 4.342 1.00 20.00 H new HETATM 40 N AIB A 3 2.826 -0.994 1.222 1.00 20.00 N HETATM 41 CA AIB A 3 3.253 -2.015 0.254 1.00 20.00 C HETATM 42 C AIB A 3 4.239 -1.427 -0.777 1.00 20.00 C HETATM 43 O AIB A 3 5.138 -2.158 -1.221 1.00 20.00 O HETATM 44 CB1 AIB A 3 3.977 -3.157 0.965 1.00 20.00 C HETATM 45 CB2 AIB A 3 2.046 -2.538 -0.524 1.00 20.00 C HETATM 0 H AIB A 3 3.127 -0.047 0.991 1.00 20.00 H new HETATM 0 HB11 AIB A 3 4.286 -3.903 0.233 1.00 20.00 H new HETATM 0 HB12 AIB A 3 4.856 -2.767 1.479 1.00 20.00 H new HETATM 0 HB13 AIB A 3 3.307 -3.617 1.691 1.00 20.00 H new HETATM 0 HB21 AIB A 3 2.373 -3.294 -1.238 1.00 20.00 H new HETATM 0 HB22 AIB A 3 1.330 -2.980 0.169 1.00 20.00 H new HETATM 0 HB23 AIB A 3 1.573 -1.714 -1.058 1.00 20.00 H new HETATM 53 N AIB A 4 4.043 -0.116 -1.134 1.00 20.00 N HETATM 54 CA AIB A 4 4.907 0.570 -2.107 1.00 20.00 C HETATM 55 C AIB A 4 6.302 -0.082 -2.176 1.00 20.00 C HETATM 56 O AIB A 4 7.207 0.375 -1.458 1.00 20.00 O HETATM 57 CB1 AIB A 4 4.303 0.479 -3.507 1.00 20.00 C HETATM 58 CB2 AIB A 4 5.116 2.028 -1.698 1.00 20.00 C HETATM 0 H AIB A 4 3.296 0.467 -0.756 1.00 20.00 H new HETATM 0 HB11 AIB A 4 4.952 0.991 -4.217 1.00 20.00 H new HETATM 0 HB12 AIB A 4 4.205 -0.568 -3.794 1.00 20.00 H new HETATM 0 HB13 AIB A 4 3.320 0.949 -3.510 1.00 20.00 H new HETATM 0 HB21 AIB A 4 5.757 2.522 -2.428 1.00 20.00 H new HETATM 0 HB22 AIB A 4 4.153 2.536 -1.658 1.00 20.00 H new HETATM 0 HB23 AIB A 4 5.587 2.066 -0.716 1.00 20.00 H new HETATM 66 N DIV A 5 6.447 -1.133 -3.045 1.00 20.00 N HETATM 67 CA DIV A 5 7.732 -1.841 -3.217 1.00 20.00 C HETATM 68 CB1 DIV A 5 7.618 -3.131 -3.976 1.00 20.00 C HETATM 69 CG1 DIV A 5 6.791 -4.178 -3.249 1.00 20.00 C HETATM 70 CB2 DIV A 5 8.635 -1.233 -4.281 1.00 20.00 C HETATM 71 C DIV A 5 8.484 -1.937 -1.867 1.00 20.00 C HETATM 72 O DIV A 5 9.569 -1.376 -1.719 1.00 20.00 O HETATM 0 HG13 DIV A 5 7.251 -4.401 -2.286 1.00 20.00 H new HETATM 0 HG12 DIV A 5 5.782 -3.798 -3.090 1.00 20.00 H new HETATM 0 HG11 DIV A 5 6.746 -5.087 -3.849 1.00 20.00 H new HETATM 0 HB23 DIV A 5 8.126 -1.252 -5.245 1.00 20.00 H new HETATM 0 HB22 DIV A 5 8.869 -0.202 -4.014 1.00 20.00 H new HETATM 0 HB21 DIV A 5 9.558 -1.809 -4.347 1.00 20.00 H new HETATM 0 HB12 DIV A 5 7.170 -2.934 -4.950 1.00 20.00 H new HETATM 0 HB11 DIV A 5 8.617 -3.528 -4.159 1.00 20.00 H new HETATM 0 H DIV A 5 5.590 -1.531 -3.429 1.00 20.00 H new ATOM 82 N GLY A 6 7.891 -2.653 -0.888 1.00 20.00 N ATOM 83 CA GLY A 6 8.545 -2.781 0.402 1.00 20.00 C ATOM 84 C GLY A 6 8.583 -1.474 1.158 1.00 20.00 C ATOM 85 O GLY A 6 9.483 -1.252 1.951 1.00 20.00 O ATOM 0 H GLY A 6 6.993 -3.130 -0.973 1.00 20.00 H new ATOM 0 HA2 GLY A 6 8.023 -3.528 0.999 1.00 20.00 H new ATOM 0 HA3 GLY A 6 9.563 -3.144 0.257 1.00 20.00 H new ATOM 89 N LEU A 7 7.605 -0.609 0.903 1.00 20.00 N ATOM 90 CA LEU A 7 7.529 0.695 1.558 1.00 20.00 C ATOM 91 C LEU A 7 8.911 1.339 1.713 1.00 20.00 C ATOM 92 O LEU A 7 9.146 2.063 2.694 1.00 20.00 O ATOM 93 CB LEU A 7 6.825 0.594 2.921 1.00 20.00 C ATOM 94 CG LEU A 7 7.465 -0.353 3.940 1.00 20.00 C ATOM 95 CD1 LEU A 7 8.174 0.441 5.025 1.00 20.00 C ATOM 96 CD2 LEU A 7 6.417 -1.273 4.549 1.00 20.00 C ATOM 0 H LEU A 7 6.849 -0.789 0.243 1.00 20.00 H new ATOM 0 HA LEU A 7 6.934 1.340 0.911 1.00 20.00 H new ATOM 0 HB2 LEU A 7 6.781 1.591 3.359 1.00 20.00 H new ATOM 0 HB3 LEU A 7 5.797 0.274 2.753 1.00 20.00 H new ATOM 0 HG LEU A 7 8.201 -0.970 3.424 1.00 20.00 H new ATOM 0 HD11 LEU A 7 8.624 -0.245 5.742 1.00 20.00 H new ATOM 0 HD12 LEU A 7 8.952 1.058 4.575 1.00 20.00 H new ATOM 0 HD13 LEU A 7 7.455 1.081 5.537 1.00 20.00 H new ATOM 0 HD21 LEU A 7 6.892 -1.938 5.270 1.00 20.00 H new ATOM 0 HD22 LEU A 7 5.657 -0.676 5.052 1.00 20.00 H new ATOM 0 HD23 LEU A 7 5.951 -1.865 3.761 1.00 20.00 H new HETATM 108 N AIB A 8 9.789 1.088 0.708 1.00 20.00 N HETATM 109 CA AIB A 8 11.142 1.667 0.684 1.00 20.00 C HETATM 110 C AIB A 8 12.085 0.955 1.676 1.00 20.00 C HETATM 111 O AIB A 8 13.272 1.320 1.731 1.00 20.00 O HETATM 112 CB1 AIB A 8 11.762 1.530 -0.706 1.00 20.00 C HETATM 113 CB2 AIB A 8 11.080 3.133 1.109 1.00 20.00 C HETATM 0 H AIB A 8 9.578 0.489 -0.090 1.00 20.00 H new HETATM 0 HB11 AIB A 8 12.762 1.964 -0.703 1.00 20.00 H new HETATM 0 HB12 AIB A 8 11.825 0.475 -0.974 1.00 20.00 H new HETATM 0 HB13 AIB A 8 11.142 2.053 -1.434 1.00 20.00 H new HETATM 0 HB21 AIB A 8 12.083 3.560 1.091 1.00 20.00 H new HETATM 0 HB22 AIB A 8 10.438 3.684 0.422 1.00 20.00 H new HETATM 0 HB23 AIB A 8 10.675 3.202 2.118 1.00 20.00 H new HETATM 121 N AIB A 9 11.542 -0.042 2.437 1.00 20.00 N HETATM 122 CA AIB A 9 12.332 -0.792 3.423 1.00 20.00 C HETATM 123 C AIB A 9 13.539 -1.488 2.762 1.00 20.00 C HETATM 124 O AIB A 9 14.659 -1.351 3.253 1.00 20.00 O HETATM 125 CB1 AIB A 9 12.893 0.160 4.477 1.00 20.00 C HETATM 126 CB2 AIB A 9 11.479 -1.881 4.073 1.00 20.00 C HETATM 0 H AIB A 9 10.566 -0.332 2.376 1.00 20.00 H new HETATM 0 HB11 AIB A 9 13.477 -0.405 5.204 1.00 20.00 H new HETATM 0 HB12 AIB A 9 13.531 0.901 3.995 1.00 20.00 H new HETATM 0 HB13 AIB A 9 12.072 0.665 4.986 1.00 20.00 H new HETATM 0 HB21 AIB A 9 12.079 -2.427 4.801 1.00 20.00 H new HETATM 0 HB22 AIB A 9 10.626 -1.424 4.575 1.00 20.00 H new HETATM 0 HB23 AIB A 9 11.122 -2.569 3.307 1.00 20.00 H new HETATM 134 N HYP A 10 13.335 -2.248 1.646 1.00 20.00 N HETATM 135 CA HYP A 10 14.482 -2.922 1.018 1.00 20.00 C HETATM 136 C HYP A 10 15.267 -2.013 0.074 1.00 20.00 C HETATM 137 O HYP A 10 15.900 -2.491 -0.868 1.00 20.00 O HETATM 138 CB HYP A 10 13.863 -4.088 0.226 1.00 20.00 C HETATM 139 CG HYP A 10 12.384 -4.126 0.605 1.00 20.00 C HETATM 140 CD HYP A 10 12.097 -2.687 0.963 1.00 20.00 C HETATM 141 OD1 HYP A 10 12.174 -4.912 1.767 1.00 20.00 O HETATM 0 HD23 HYP A 10 11.227 -2.601 1.614 1.00 20.00 H new HETATM 0 HD22 HYP A 10 11.893 -2.086 0.077 1.00 20.00 H new HETATM 0 HG HYP A 10 11.764 -4.542 -0.189 1.00 20.00 H new HETATM 0 HD1 HYP A 10 11.220 -4.919 1.989 1.00 20.00 H new HETATM 0 HB3 HYP A 10 13.986 -3.938 -0.847 1.00 20.00 H new HETATM 0 HB2 HYP A 10 14.352 -5.030 0.474 1.00 20.00 H new HETATM 0 HA HYP A 10 15.199 -3.239 1.775 1.00 20.00 H new ATOM 149 N GLN A 11 15.229 -0.706 0.322 1.00 20.00 N ATOM 150 CA GLN A 11 15.947 0.242 -0.524 1.00 20.00 C ATOM 151 C GLN A 11 17.150 0.843 0.202 1.00 20.00 C ATOM 152 O GLN A 11 17.869 1.669 -0.384 1.00 20.00 O ATOM 153 CB GLN A 11 15.004 1.351 -0.992 1.00 20.00 C ATOM 154 CG GLN A 11 14.183 0.973 -2.214 1.00 20.00 C ATOM 155 CD GLN A 11 15.041 0.503 -3.372 1.00 20.00 C ATOM 156 OE1 GLN A 11 16.107 1.058 -3.635 1.00 20.00 O ATOM 157 NE2 GLN A 11 14.574 -0.526 -4.069 1.00 20.00 N ATOM 0 H GLN A 11 14.714 -0.283 1.094 1.00 20.00 H new ATOM 0 HA GLN A 11 16.320 -0.302 -1.392 1.00 20.00 H new ATOM 0 HB2 GLN A 11 14.329 1.611 -0.177 1.00 20.00 H new ATOM 0 HB3 GLN A 11 15.589 2.243 -1.218 1.00 20.00 H new ATOM 0 HG2 GLN A 11 13.480 0.185 -1.945 1.00 20.00 H new ATOM 0 HG3 GLN A 11 13.592 1.833 -2.530 1.00 20.00 H new ATOM 0 HE21 GLN A 11 13.684 -0.954 -3.813 1.00 20.00 H new ATOM 0 HE22 GLN A 11 15.105 -0.889 -4.861 1.00 20.00 H new HETATM 166 N DIV A 12 17.344 0.416 1.473 1.00 20.00 N HETATM 167 CA DIV A 12 18.463 0.907 2.307 1.00 20.00 C HETATM 168 CB1 DIV A 12 18.088 2.147 3.104 1.00 20.00 C HETATM 169 CG1 DIV A 12 17.065 3.007 2.379 1.00 20.00 C HETATM 170 CB2 DIV A 12 18.758 0.078 3.552 1.00 20.00 C HETATM 171 C DIV A 12 19.750 1.054 1.457 1.00 20.00 C HETATM 172 O DIV A 12 20.408 2.086 1.577 1.00 20.00 O HETATM 0 HG13 DIV A 12 17.474 3.331 1.422 1.00 20.00 H new HETATM 0 HG12 DIV A 12 16.158 2.427 2.208 1.00 20.00 H new HETATM 0 HG11 DIV A 12 16.828 3.881 2.986 1.00 20.00 H new HETATM 0 HB23 DIV A 12 17.878 0.060 4.194 1.00 20.00 H new HETATM 0 HB22 DIV A 12 19.014 -0.940 3.259 1.00 20.00 H new HETATM 0 HB21 DIV A 12 19.594 0.520 4.094 1.00 20.00 H new HETATM 0 HB12 DIV A 12 17.687 1.847 4.072 1.00 20.00 H new HETATM 0 HB11 DIV A 12 18.984 2.737 3.298 1.00 20.00 H new HETATM 182 N HYP A 13 20.113 0.033 0.599 1.00 20.00 N HETATM 183 CA HYP A 13 21.315 0.119 -0.239 1.00 20.00 C HETATM 184 C HYP A 13 22.113 1.429 -0.114 1.00 20.00 C HETATM 185 O HYP A 13 23.274 1.380 0.320 1.00 20.00 O HETATM 186 CB HYP A 13 22.127 -1.048 0.323 1.00 20.00 C HETATM 187 CG HYP A 13 21.097 -2.164 0.512 1.00 20.00 C HETATM 188 CD HYP A 13 19.777 -1.417 0.686 1.00 20.00 C HETATM 189 OD1 HYP A 13 21.348 -2.882 1.710 1.00 20.00 O HETATM 0 HD23 HYP A 13 19.317 -1.654 1.645 1.00 20.00 H new HETATM 0 HD22 HYP A 13 19.063 -1.700 -0.088 1.00 20.00 H new HETATM 0 HG HYP A 13 21.112 -2.872 -0.317 1.00 20.00 H new HETATM 0 HD1 HYP A 13 20.678 -3.590 1.814 1.00 20.00 H new HETATM 0 HB3 HYP A 13 22.919 -1.349 -0.363 1.00 20.00 H new HETATM 0 HB2 HYP A 13 22.605 -0.783 1.266 1.00 20.00 H new HETATM 0 HA HYP A 13 21.075 0.089 -1.302 1.00 20.00 H new HETATM 197 N AIB A 14 21.472 2.579 -0.498 1.00 20.00 N HETATM 198 CA AIB A 14 22.112 3.903 -0.441 1.00 20.00 C HETATM 199 C AIB A 14 23.629 3.790 -0.184 1.00 20.00 C HETATM 200 O AIB A 14 24.412 3.901 -1.127 1.00 20.00 O HETATM 201 CB1 AIB A 14 21.939 4.609 -1.786 1.00 20.00 C HETATM 202 CB2 AIB A 14 21.516 4.738 0.692 1.00 20.00 C HETATM 0 H AIB A 14 20.514 2.598 -0.847 1.00 20.00 H new HETATM 0 HB11 AIB A 14 22.412 5.590 -1.746 1.00 20.00 H new HETATM 0 HB12 AIB A 14 22.404 4.014 -2.572 1.00 20.00 H new HETATM 0 HB13 AIB A 14 20.877 4.727 -2.001 1.00 20.00 H new HETATM 0 HB21 AIB A 14 22.001 5.714 0.719 1.00 20.00 H new HETATM 0 HB22 AIB A 14 20.447 4.869 0.524 1.00 20.00 H new HETATM 0 HB23 AIB A 14 21.674 4.228 1.642 1.00 20.00 H new ATOM 210 N PRO A 15 24.074 3.576 1.095 1.00 20.00 N ATOM 211 CA PRO A 15 25.518 3.474 1.350 1.00 20.00 C ATOM 212 C PRO A 15 26.273 2.765 0.228 1.00 20.00 C ATOM 213 O PRO A 15 27.444 3.047 -0.018 1.00 20.00 O ATOM 214 CB PRO A 15 25.590 2.658 2.635 1.00 20.00 C ATOM 215 CG PRO A 15 24.387 3.072 3.401 1.00 20.00 C ATOM 216 CD PRO A 15 23.324 3.397 2.381 1.00 20.00 C ATOM 0 HA PRO A 15 25.984 4.457 1.419 1.00 20.00 H new ATOM 0 HB2 PRO A 15 25.581 1.588 2.428 1.00 20.00 H new ATOM 0 HB3 PRO A 15 26.505 2.867 3.188 1.00 20.00 H new ATOM 0 HG2 PRO A 15 24.056 2.274 4.066 1.00 20.00 H new ATOM 0 HG3 PRO A 15 24.604 3.938 4.026 1.00 20.00 H new ATOM 0 HD2 PRO A 15 22.591 2.594 2.304 1.00 20.00 H new ATOM 0 HD3 PRO A 15 22.779 4.302 2.651 1.00 20.00 H new HETATM 224 N PHL A 16 25.599 1.841 -0.447 1.00 20.00 N HETATM 225 CA PHL A 16 26.234 1.063 -1.583 1.00 20.00 C HETATM 226 C PHL A 16 25.402 -0.273 -1.704 1.00 20.00 C HETATM 227 O PHL A 16 25.907 -1.096 -2.741 1.00 20.00 O HETATM 228 CB PHL A 16 26.755 1.798 -2.788 1.00 20.00 C HETATM 229 CG PHL A 16 28.194 2.243 -2.689 1.00 20.00 C HETATM 230 CD1 PHL A 16 29.225 1.359 -2.980 1.00 20.00 C HETATM 231 CD2 PHL A 16 28.510 3.542 -2.306 1.00 20.00 C HETATM 232 CE1 PHL A 16 30.548 1.761 -2.891 1.00 20.00 C HETATM 233 CE2 PHL A 16 29.830 3.949 -2.215 1.00 20.00 C HETATM 234 CZ PHL A 16 30.851 3.058 -2.508 1.00 20.00 C HETATM 0 HZ PHL A 16 31.891 3.377 -2.437 1.00 20.00 H new HETATM 0 HO PHL A 16 25.376 -1.918 -2.794 1.00 20.00 H new HETATM 0 HE2 PHL A 16 30.067 4.969 -1.913 1.00 20.00 H new HETATM 0 HE1 PHL A 16 31.349 1.059 -3.122 1.00 20.00 H new HETATM 0 HD2 PHL A 16 27.711 4.246 -2.075 1.00 20.00 H new HETATM 0 HD1 PHL A 16 28.991 0.338 -3.282 1.00 20.00 H new HETATM 0 HC2 PHL A 16 25.436 -0.813 -0.758 1.00 20.00 H new HETATM 0 HC1 PHL A 16 24.356 -0.037 -1.899 1.00 20.00 H new HETATM 0 HB3 PHL A 16 26.648 1.155 -3.662 1.00 20.00 H new HETATM 0 HB2 PHL A 16 26.130 2.674 -2.959 1.00 20.00 H new HETATM 0 H PHL A 16 24.798 1.454 0.051 1.00 20.00 H new TER 247 PHL A 16