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= -1.44 K(o=-1.4,f=-3!) USER MOD Single : A 13 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 16 PHL O : rot 180:sc= -0.047 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 1.466 4.852 0.594 1.00 20.00 C HETATM 2 O ACE A 0 0.506 4.864 1.365 1.00 20.00 O HETATM 3 CH3 ACE A 0 2.324 5.064 1.861 1.00 20.00 C HETATM 0 H1 ACE A 0 3.021 4.233 1.972 1.00 20.00 H new HETATM 0 H2 ACE A 0 2.882 5.996 1.771 1.00 20.00 H new HETATM 0 H3 ACE A 0 1.675 5.112 2.736 1.00 20.00 H new ATOM 7 N PHE A 1 1.904 3.712 0.025 1.00 20.00 N ATOM 8 CA PHE A 1 1.195 2.525 0.522 1.00 20.00 C ATOM 9 C PHE A 1 2.025 1.752 1.547 1.00 20.00 C ATOM 10 O PHE A 1 3.200 1.443 1.281 1.00 20.00 O ATOM 11 CB PHE A 1 0.826 1.605 -0.642 1.00 20.00 C ATOM 12 CG PHE A 1 -0.472 1.968 -1.305 1.00 20.00 C ATOM 13 CD1 PHE A 1 -1.523 1.065 -1.337 1.00 20.00 C ATOM 14 CD2 PHE A 1 -0.642 3.211 -1.894 1.00 20.00 C ATOM 15 CE1 PHE A 1 -2.718 1.394 -1.947 1.00 20.00 C ATOM 16 CE2 PHE A 1 -1.837 3.546 -2.505 1.00 20.00 C ATOM 17 CZ PHE A 1 -2.876 2.636 -2.531 1.00 20.00 C ATOM 0 H PHE A 1 2.635 3.589 -0.676 1.00 20.00 H new ATOM 0 HA PHE A 1 0.288 2.871 1.018 1.00 20.00 H new ATOM 0 HB2 PHE A 1 1.624 1.633 -1.384 1.00 20.00 H new ATOM 0 HB3 PHE A 1 0.765 0.579 -0.279 1.00 20.00 H new ATOM 0 HD1 PHE A 1 -1.406 0.093 -0.880 1.00 20.00 H new ATOM 0 HD2 PHE A 1 0.167 3.926 -1.876 1.00 20.00 H new ATOM 0 HE1 PHE A 1 -3.528 0.680 -1.967 1.00 20.00 H new ATOM 0 HE2 PHE A 1 -1.957 4.518 -2.961 1.00 20.00 H new ATOM 0 HZ PHE A 1 -3.810 2.895 -3.007 1.00 20.00 H new HETATM 27 N AIB A 2 1.388 1.451 2.701 1.00 20.00 N HETATM 28 CA AIB A 2 2.041 0.709 3.788 1.00 20.00 C HETATM 29 C AIB A 2 2.377 -0.731 3.354 1.00 20.00 C HETATM 30 O AIB A 2 1.895 -1.675 4.003 1.00 20.00 O HETATM 31 CB1 AIB A 2 1.110 0.598 4.993 1.00 20.00 C HETATM 32 CB2 AIB A 2 3.357 1.382 4.180 1.00 20.00 C HETATM 0 H AIB A 2 0.422 1.713 2.898 1.00 20.00 H new HETATM 0 HB11 AIB A 2 1.609 0.046 5.789 1.00 20.00 H new HETATM 0 HB12 AIB A 2 0.855 1.596 5.349 1.00 20.00 H new HETATM 0 HB13 AIB A 2 0.200 0.073 4.703 1.00 20.00 H new HETATM 0 HB21 AIB A 2 3.827 0.819 4.986 1.00 20.00 H new HETATM 0 HB22 AIB A 2 4.024 1.407 3.318 1.00 20.00 H new HETATM 0 HB23 AIB A 2 3.159 2.400 4.515 1.00 20.00 H new HETATM 40 N AIB A 3 3.196 -0.867 2.266 1.00 20.00 N HETATM 41 CA AIB A 3 3.595 -2.183 1.747 1.00 20.00 C HETATM 42 C AIB A 3 4.486 -2.045 0.496 1.00 20.00 C HETATM 43 O AIB A 3 5.295 -2.953 0.245 1.00 20.00 O HETATM 44 CB1 AIB A 3 4.398 -2.944 2.799 1.00 20.00 C HETATM 45 CB2 AIB A 3 2.358 -2.977 1.328 1.00 20.00 C HETATM 0 H AIB A 3 3.582 -0.079 1.746 1.00 20.00 H new HETATM 0 HB11 AIB A 3 4.687 -3.917 2.402 1.00 20.00 H new HETATM 0 HB12 AIB A 3 5.292 -2.376 3.055 1.00 20.00 H new HETATM 0 HB13 AIB A 3 3.788 -3.083 3.692 1.00 20.00 H new HETATM 0 HB21 AIB A 3 2.663 -3.951 0.945 1.00 20.00 H new HETATM 0 HB22 AIB A 3 1.705 -3.115 2.190 1.00 20.00 H new HETATM 0 HB23 AIB A 3 1.822 -2.433 0.550 1.00 20.00 H new HETATM 53 N AIB A 4 4.312 -0.914 -0.262 1.00 20.00 N HETATM 54 CA AIB A 4 5.090 -0.655 -1.482 1.00 20.00 C HETATM 55 C AIB A 4 6.408 -1.458 -1.492 1.00 20.00 C HETATM 56 O AIB A 4 7.440 -0.910 -1.073 1.00 20.00 O HETATM 57 CB1 AIB A 4 4.300 -1.078 -2.720 1.00 20.00 C HETATM 58 CB2 AIB A 4 5.462 0.826 -1.556 1.00 20.00 C HETATM 0 H AIB A 4 3.639 -0.182 -0.035 1.00 20.00 H new HETATM 0 HB11 AIB A 4 4.891 -0.879 -3.614 1.00 20.00 H new HETATM 0 HB12 AIB A 4 4.076 -2.143 -2.662 1.00 20.00 H new HETATM 0 HB13 AIB A 4 3.369 -0.514 -2.768 1.00 20.00 H new HETATM 0 HB21 AIB A 4 6.038 1.012 -2.462 1.00 20.00 H new HETATM 0 HB22 AIB A 4 4.554 1.429 -1.574 1.00 20.00 H new HETATM 0 HB23 AIB A 4 6.059 1.095 -0.685 1.00 20.00 H new HETATM 66 N DIV A 5 6.342 -2.738 -1.978 1.00 20.00 N HETATM 67 CA DIV A 5 7.529 -3.614 -2.054 1.00 20.00 C HETATM 68 CB1 DIV A 5 7.208 -5.086 -2.216 1.00 20.00 C HETATM 69 CG1 DIV A 5 6.009 -5.344 -3.115 1.00 20.00 C HETATM 70 CB2 DIV A 5 8.258 -3.529 -3.388 1.00 20.00 C HETATM 71 C DIV A 5 8.503 -3.307 -0.891 1.00 20.00 C HETATM 72 O DIV A 5 9.601 -2.796 -1.116 1.00 20.00 O HETATM 0 HG13 DIV A 5 5.128 -4.860 -2.694 1.00 20.00 H new HETATM 0 HG12 DIV A 5 6.205 -4.940 -4.108 1.00 20.00 H new HETATM 0 HG11 DIV A 5 5.834 -6.417 -3.188 1.00 20.00 H new HETATM 0 HB23 DIV A 5 7.582 -3.823 -4.191 1.00 20.00 H new HETATM 0 HB22 DIV A 5 8.595 -2.506 -3.554 1.00 20.00 H new HETATM 0 HB21 DIV A 5 9.119 -4.197 -3.375 1.00 20.00 H new HETATM 0 HB12 DIV A 5 8.078 -5.598 -2.627 1.00 20.00 H new HETATM 0 HB11 DIV A 5 7.017 -5.520 -1.234 1.00 20.00 H new HETATM 0 H DIV A 5 5.407 -3.141 -2.035 1.00 20.00 H new ATOM 82 N GLY A 6 8.088 -3.631 0.350 1.00 20.00 N ATOM 83 CA GLY A 6 8.952 -3.381 1.491 1.00 20.00 C ATOM 84 C GLY A 6 9.022 -1.914 1.872 1.00 20.00 C ATOM 85 O GLY A 6 10.019 -1.468 2.440 1.00 20.00 O ATOM 0 H GLY A 6 7.186 -4.053 0.571 1.00 20.00 H new ATOM 0 HA2 GLY A 6 8.592 -3.956 2.345 1.00 20.00 H new ATOM 0 HA3 GLY A 6 9.956 -3.740 1.265 1.00 20.00 H new ATOM 89 N LEU A 7 7.964 -1.164 1.566 1.00 20.00 N ATOM 90 CA LEU A 7 7.909 0.261 1.885 1.00 20.00 C ATOM 91 C LEU A 7 9.295 0.895 1.819 1.00 20.00 C ATOM 92 O LEU A 7 9.983 0.985 2.850 1.00 20.00 O ATOM 93 CB LEU A 7 7.299 0.480 3.274 1.00 20.00 C ATOM 94 CG LEU A 7 7.901 -0.363 4.401 1.00 20.00 C ATOM 95 CD1 LEU A 7 8.652 0.519 5.387 1.00 20.00 C ATOM 96 CD2 LEU A 7 6.812 -1.153 5.113 1.00 20.00 C ATOM 0 H LEU A 7 7.132 -1.521 1.097 1.00 20.00 H new ATOM 0 HA LEU A 7 7.276 0.743 1.140 1.00 20.00 H new ATOM 0 HB2 LEU A 7 7.405 1.533 3.536 1.00 20.00 H new ATOM 0 HB3 LEU A 7 6.231 0.271 3.219 1.00 20.00 H new ATOM 0 HG LEU A 7 8.609 -1.067 3.964 1.00 20.00 H new ATOM 0 HD11 LEU A 7 9.073 -0.099 6.181 1.00 20.00 H new ATOM 0 HD12 LEU A 7 9.456 1.041 4.869 1.00 20.00 H new ATOM 0 HD13 LEU A 7 7.966 1.247 5.819 1.00 20.00 H new ATOM 0 HD21 LEU A 7 7.256 -1.747 5.911 1.00 20.00 H new ATOM 0 HD22 LEU A 7 6.081 -0.464 5.537 1.00 20.00 H new ATOM 0 HD23 LEU A 7 6.318 -1.814 4.401 1.00 20.00 H new HETATM 108 N AIB A 8 9.673 1.325 0.593 1.00 20.00 N HETATM 109 CA AIB A 8 10.976 1.959 0.352 1.00 20.00 C HETATM 110 C AIB A 8 12.132 0.966 0.586 1.00 20.00 C HETATM 111 O AIB A 8 13.295 1.401 0.601 1.00 20.00 O HETATM 112 CB1 AIB A 8 11.067 2.424 -1.102 1.00 20.00 C HETATM 113 CB2 AIB A 8 11.184 3.131 1.310 1.00 20.00 C HETATM 0 H AIB A 8 9.090 1.241 -0.240 1.00 20.00 H new HETATM 0 HB11 AIB A 8 12.036 2.893 -1.274 1.00 20.00 H new HETATM 0 HB12 AIB A 8 10.956 1.567 -1.766 1.00 20.00 H new HETATM 0 HB13 AIB A 8 10.274 3.144 -1.304 1.00 20.00 H new HETATM 0 HB21 AIB A 8 12.154 3.590 1.118 1.00 20.00 H new HETATM 0 HB22 AIB A 8 10.397 3.869 1.158 1.00 20.00 H new HETATM 0 HB23 AIB A 8 11.150 2.771 2.338 1.00 20.00 H new HETATM 121 N AIB A 9 11.787 -0.348 0.765 1.00 20.00 N HETATM 122 CA AIB A 9 12.790 -1.396 0.998 1.00 20.00 C HETATM 123 C AIB A 9 13.945 -1.299 -0.018 1.00 20.00 C HETATM 124 O AIB A 9 15.110 -1.347 0.377 1.00 20.00 O HETATM 125 CB1 AIB A 9 13.393 -1.251 2.395 1.00 20.00 C HETATM 126 CB2 AIB A 9 12.156 -2.775 0.821 1.00 20.00 C HETATM 0 H AIB A 9 10.825 -0.687 0.750 1.00 20.00 H new HETATM 0 HB11 AIB A 9 14.135 -2.034 2.554 1.00 20.00 H new HETATM 0 HB12 AIB A 9 13.870 -0.275 2.486 1.00 20.00 H new HETATM 0 HB13 AIB A 9 12.605 -1.340 3.143 1.00 20.00 H new HETATM 0 HB21 AIB A 9 12.907 -3.546 0.996 1.00 20.00 H new HETATM 0 HB22 AIB A 9 11.340 -2.895 1.534 1.00 20.00 H new HETATM 0 HB23 AIB A 9 11.768 -2.870 -0.193 1.00 20.00 H new HETATM 134 N HYP A 10 13.647 -1.166 -1.346 1.00 20.00 N HETATM 135 CA HYP A 10 14.742 -1.079 -2.331 1.00 20.00 C HETATM 136 C HYP A 10 15.464 0.267 -2.292 1.00 20.00 C HETATM 137 O HYP A 10 16.509 0.436 -2.920 1.00 20.00 O HETATM 138 CB HYP A 10 14.054 -1.266 -3.694 1.00 20.00 C HETATM 139 CG HYP A 10 12.683 -1.853 -3.383 1.00 20.00 C HETATM 140 CD HYP A 10 12.349 -1.196 -2.066 1.00 20.00 C HETATM 141 OD1 HYP A 10 12.763 -3.252 -3.164 1.00 20.00 O HETATM 0 HD23 HYP A 10 11.599 -1.763 -1.515 1.00 20.00 H new HETATM 0 HD22 HYP A 10 11.948 -0.193 -2.210 1.00 20.00 H new HETATM 0 HG HYP A 10 11.965 -1.691 -4.187 1.00 20.00 H new HETATM 0 HD1 HYP A 10 11.870 -3.604 -2.965 1.00 20.00 H new HETATM 0 HB3 HYP A 10 13.963 -0.316 -4.221 1.00 20.00 H new HETATM 0 HB2 HYP A 10 14.630 -1.933 -4.336 1.00 20.00 H new HETATM 0 HA HYP A 10 15.508 -1.827 -2.125 1.00 20.00 H new ATOM 149 N GLN A 11 14.902 1.223 -1.561 1.00 20.00 N ATOM 150 CA GLN A 11 15.503 2.553 -1.460 1.00 20.00 C ATOM 151 C GLN A 11 16.655 2.570 -0.458 1.00 20.00 C ATOM 152 O GLN A 11 17.716 3.148 -0.750 1.00 20.00 O ATOM 153 CB GLN A 11 14.453 3.597 -1.064 1.00 20.00 C ATOM 154 CG GLN A 11 13.889 4.370 -2.244 1.00 20.00 C ATOM 155 CD GLN A 11 14.965 4.799 -3.225 1.00 20.00 C ATOM 156 OE1 GLN A 11 16.136 4.918 -2.863 1.00 20.00 O ATOM 157 NE2 GLN A 11 14.574 5.038 -4.471 1.00 20.00 N ATOM 0 H GLN A 11 14.038 1.106 -1.032 1.00 20.00 H new ATOM 0 HA GLN A 11 15.900 2.805 -2.443 1.00 20.00 H new ATOM 0 HB2 GLN A 11 13.636 3.099 -0.543 1.00 20.00 H new ATOM 0 HB3 GLN A 11 14.899 4.299 -0.360 1.00 20.00 H new ATOM 0 HG2 GLN A 11 13.155 3.752 -2.762 1.00 20.00 H new ATOM 0 HG3 GLN A 11 13.362 5.252 -1.879 1.00 20.00 H new ATOM 0 HE21 GLN A 11 13.593 4.927 -4.728 1.00 20.00 H new ATOM 0 HE22 GLN A 11 15.254 5.333 -5.171 1.00 20.00 H new HETATM 166 N DIV A 12 16.417 1.938 0.712 1.00 20.00 N HETATM 167 CA DIV A 12 17.428 1.868 1.791 1.00 20.00 C HETATM 168 CB1 DIV A 12 17.293 2.960 2.818 1.00 20.00 C HETATM 169 CG1 DIV A 12 17.203 4.343 2.192 1.00 20.00 C HETATM 170 CB2 DIV A 12 17.198 0.771 2.820 1.00 20.00 C HETATM 171 C DIV A 12 18.851 1.731 1.192 1.00 20.00 C HETATM 172 O DIV A 12 19.766 2.342 1.737 1.00 20.00 O HETATM 0 HG13 DIV A 12 18.105 4.539 1.612 1.00 20.00 H new HETATM 0 HG12 DIV A 12 16.333 4.390 1.537 1.00 20.00 H new HETATM 0 HG11 DIV A 12 17.107 5.092 2.978 1.00 20.00 H new HETATM 0 HB23 DIV A 12 16.234 0.924 3.306 1.00 20.00 H new HETATM 0 HB22 DIV A 12 17.204 -0.200 2.324 1.00 20.00 H new HETATM 0 HB21 DIV A 12 17.990 0.802 3.568 1.00 20.00 H new HETATM 0 HB12 DIV A 12 16.403 2.779 3.420 1.00 20.00 H new HETATM 0 HB11 DIV A 12 18.148 2.926 3.494 1.00 20.00 H new HETATM 182 N HYP A 13 19.037 0.943 0.074 1.00 20.00 N HETATM 183 CA HYP A 13 20.357 0.787 -0.553 1.00 20.00 C HETATM 184 C HYP A 13 21.482 1.636 0.059 1.00 20.00 C HETATM 185 O HYP A 13 22.490 1.064 0.500 1.00 20.00 O HETATM 186 CB HYP A 13 20.611 -0.697 -0.298 1.00 20.00 C HETATM 187 CG HYP A 13 19.271 -1.358 -0.617 1.00 20.00 C HETATM 188 CD HYP A 13 18.250 -0.276 -0.291 1.00 20.00 C HETATM 189 OD1 HYP A 13 19.029 -2.453 0.250 1.00 20.00 O HETATM 0 HD23 HYP A 13 17.605 -0.584 0.532 1.00 20.00 H new HETATM 0 HD22 HYP A 13 17.603 -0.080 -1.146 1.00 20.00 H new HETATM 0 HG HYP A 13 19.235 -1.725 -1.643 1.00 20.00 H new HETATM 0 HD1 HYP A 13 18.165 -2.860 0.029 1.00 20.00 H new HETATM 0 HB3 HYP A 13 21.408 -1.081 -0.935 1.00 20.00 H new HETATM 0 HB2 HYP A 13 20.911 -0.880 0.734 1.00 20.00 H new HETATM 0 HA HYP A 13 20.357 1.115 -1.592 1.00 20.00 H new HETATM 197 N AIB A 14 21.280 2.988 0.065 1.00 20.00 N HETATM 198 CA AIB A 14 22.264 3.940 0.612 1.00 20.00 C HETATM 199 C AIB A 14 23.509 3.221 1.176 1.00 20.00 C HETATM 200 O AIB A 14 24.599 3.385 0.631 1.00 20.00 O HETATM 201 CB1 AIB A 14 22.752 4.880 -0.490 1.00 20.00 C HETATM 202 CB2 AIB A 14 21.647 4.730 1.766 1.00 20.00 C HETATM 0 H AIB A 14 20.440 3.431 -0.306 1.00 20.00 H new HETATM 0 HB11 AIB A 14 23.478 5.579 -0.076 1.00 20.00 H new HETATM 0 HB12 AIB A 14 23.220 4.298 -1.284 1.00 20.00 H new HETATM 0 HB13 AIB A 14 21.906 5.434 -0.897 1.00 20.00 H new HETATM 0 HB21 AIB A 14 22.383 5.430 2.162 1.00 20.00 H new HETATM 0 HB22 AIB A 14 20.779 5.282 1.406 1.00 20.00 H new HETATM 0 HB23 AIB A 14 21.339 4.043 2.554 1.00 20.00 H new ATOM 210 N PRO A 15 23.377 2.436 2.289 1.00 20.00 N ATOM 211 CA PRO A 15 24.569 1.772 2.846 1.00 20.00 C ATOM 212 C PRO A 15 25.518 1.248 1.769 1.00 20.00 C ATOM 213 O PRO A 15 26.736 1.276 1.943 1.00 20.00 O ATOM 214 CB PRO A 15 23.996 0.615 3.660 1.00 20.00 C ATOM 215 CG PRO A 15 22.690 1.125 4.140 1.00 20.00 C ATOM 216 CD PRO A 15 22.155 1.983 3.027 1.00 20.00 C ATOM 0 HA PRO A 15 25.170 2.466 3.433 1.00 20.00 H new ATOM 0 HB2 PRO A 15 23.875 -0.280 3.050 1.00 20.00 H new ATOM 0 HB3 PRO A 15 24.650 0.349 4.490 1.00 20.00 H new ATOM 0 HG2 PRO A 15 22.008 0.305 4.365 1.00 20.00 H new ATOM 0 HG3 PRO A 15 22.808 1.702 5.057 1.00 20.00 H new ATOM 0 HD2 PRO A 15 21.484 1.420 2.378 1.00 20.00 H new ATOM 0 HD3 PRO A 15 21.588 2.829 3.415 1.00 20.00 H new HETATM 224 N PHL A 16 24.961 0.769 0.660 1.00 20.00 N HETATM 225 CA PHL A 16 25.806 0.219 -0.473 1.00 20.00 C HETATM 226 C PHL A 16 24.952 -0.942 -1.123 1.00 20.00 C HETATM 227 O PHL A 16 25.455 -1.291 -2.400 1.00 20.00 O HETATM 228 CB PHL A 16 26.655 1.154 -1.297 1.00 20.00 C HETATM 229 CG PHL A 16 28.147 1.038 -1.076 1.00 20.00 C HETATM 230 CD1 PHL A 16 28.891 0.082 -1.757 1.00 20.00 C HETATM 231 CD2 PHL A 16 28.799 1.887 -0.188 1.00 20.00 C HETATM 232 CE1 PHL A 16 30.260 -0.025 -1.559 1.00 20.00 C HETATM 233 CE2 PHL A 16 30.167 1.784 0.015 1.00 20.00 C HETATM 234 CZ PHL A 16 30.897 0.828 -0.670 1.00 20.00 C HETATM 0 HZ PHL A 16 31.972 0.746 -0.511 1.00 20.00 H new HETATM 0 HO PHL A 16 24.911 -2.012 -2.780 1.00 20.00 H new HETATM 0 HE2 PHL A 16 30.667 2.455 0.713 1.00 20.00 H new HETATM 0 HE1 PHL A 16 30.833 -0.777 -2.101 1.00 20.00 H new HETATM 0 HD2 PHL A 16 28.229 2.641 0.354 1.00 20.00 H new HETATM 0 HD1 PHL A 16 28.393 -0.591 -2.455 1.00 20.00 H new HETATM 0 HC2 PHL A 16 24.966 -1.816 -0.472 1.00 20.00 H new HETATM 0 HC1 PHL A 16 23.912 -0.627 -1.212 1.00 20.00 H new HETATM 0 HB3 PHL A 16 26.446 0.974 -2.351 1.00 20.00 H new HETATM 0 HB2 PHL A 16 26.351 2.179 -1.082 1.00 20.00 H new HETATM 0 H PHL A 16 24.042 0.370 0.850 1.00 20.00 H new TER 247 PHL A 16