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 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 NoAdj-H: A 16 PHL H : 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= -0.654 K(o=-0.65,f=-1.2!) USER MOD Single : A 13 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 16 PHL O : rot 180:sc= -0.718 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 1.793 5.477 0.246 1.00 20.00 C HETATM 2 O ACE A 0 0.721 5.808 0.753 1.00 20.00 O HETATM 3 CH3 ACE A 0 2.432 6.034 1.539 1.00 20.00 C HETATM 0 H1 ACE A 0 2.980 5.240 2.045 1.00 20.00 H new HETATM 0 H2 ACE A 0 3.117 6.844 1.287 1.00 20.00 H new HETATM 0 H3 ACE A 0 1.650 6.412 2.198 1.00 20.00 H new ATOM 7 N PHE A 1 2.168 4.185 0.165 1.00 20.00 N ATOM 8 CA PHE A 1 1.227 3.287 0.844 1.00 20.00 C ATOM 9 C PHE A 1 1.965 2.248 1.687 1.00 20.00 C ATOM 10 O PHE A 1 3.042 1.779 1.279 1.00 20.00 O ATOM 11 CB PHE A 1 0.340 2.582 -0.185 1.00 20.00 C ATOM 12 CG PHE A 1 -1.131 2.738 0.074 1.00 20.00 C ATOM 13 CD1 PHE A 1 -1.789 3.911 -0.262 1.00 20.00 C ATOM 14 CD2 PHE A 1 -1.857 1.709 0.651 1.00 20.00 C ATOM 15 CE1 PHE A 1 -3.143 4.054 -0.027 1.00 20.00 C ATOM 16 CE2 PHE A 1 -3.211 1.846 0.889 1.00 20.00 C ATOM 17 CZ PHE A 1 -3.856 3.019 0.550 1.00 20.00 C ATOM 0 H PHE A 1 2.988 3.785 -0.291 1.00 20.00 H new ATOM 0 HA PHE A 1 0.607 3.889 1.508 1.00 20.00 H new ATOM 0 HB2 PHE A 1 0.568 2.973 -1.176 1.00 20.00 H new ATOM 0 HB3 PHE A 1 0.587 1.520 -0.197 1.00 20.00 H new ATOM 0 HD1 PHE A 1 -1.237 4.722 -0.713 1.00 20.00 H new ATOM 0 HD2 PHE A 1 -1.359 0.789 0.918 1.00 20.00 H new ATOM 0 HE1 PHE A 1 -3.644 4.973 -0.294 1.00 20.00 H new ATOM 0 HE2 PHE A 1 -3.765 1.036 1.340 1.00 20.00 H new ATOM 0 HZ PHE A 1 -4.914 3.128 0.735 1.00 20.00 H new HETATM 27 N AIB A 2 1.367 1.915 2.853 1.00 20.00 N HETATM 28 CA AIB A 2 1.946 0.933 3.780 1.00 20.00 C HETATM 29 C AIB A 2 2.003 -0.467 3.141 1.00 20.00 C HETATM 30 O AIB A 2 1.392 -1.398 3.693 1.00 20.00 O HETATM 31 CB1 AIB A 2 1.085 0.815 5.035 1.00 20.00 C HETATM 32 CB2 AIB A 2 3.379 1.327 4.139 1.00 20.00 C HETATM 0 H AIB A 2 0.484 2.315 3.169 1.00 20.00 H new HETATM 0 HB11 AIB A 2 1.527 0.084 5.712 1.00 20.00 H new HETATM 0 HB12 AIB A 2 1.031 1.784 5.532 1.00 20.00 H new HETATM 0 HB13 AIB A 2 0.081 0.493 4.758 1.00 20.00 H new HETATM 0 HB21 AIB A 2 3.797 0.592 4.826 1.00 20.00 H new HETATM 0 HB22 AIB A 2 3.984 1.362 3.233 1.00 20.00 H new HETATM 0 HB23 AIB A 2 3.379 2.308 4.614 1.00 20.00 H new HETATM 40 N AIB A 3 2.733 -0.586 1.990 1.00 20.00 N HETATM 41 CA AIB A 3 2.867 -1.863 1.277 1.00 20.00 C HETATM 42 C AIB A 3 3.768 -1.724 0.034 1.00 20.00 C HETATM 43 O AIB A 3 4.390 -2.725 -0.357 1.00 20.00 O HETATM 44 CB1 AIB A 3 3.510 -2.912 2.184 1.00 20.00 C HETATM 45 CB2 AIB A 3 1.499 -2.337 0.785 1.00 20.00 C HETATM 0 H AIB A 3 3.228 0.191 1.552 1.00 20.00 H new HETATM 0 HB11 AIB A 3 3.603 -3.853 1.642 1.00 20.00 H new HETATM 0 HB12 AIB A 3 4.499 -2.571 2.491 1.00 20.00 H new HETATM 0 HB13 AIB A 3 2.887 -3.061 3.066 1.00 20.00 H new HETATM 0 HB21 AIB A 3 1.610 -3.285 0.258 1.00 20.00 H new HETATM 0 HB22 AIB A 3 0.833 -2.472 1.637 1.00 20.00 H new HETATM 0 HB23 AIB A 3 1.078 -1.593 0.109 1.00 20.00 H new HETATM 53 N AIB A 4 3.809 -0.489 -0.562 1.00 20.00 N HETATM 54 CA AIB A 4 4.623 -0.222 -1.758 1.00 20.00 C HETATM 55 C AIB A 4 5.780 -1.233 -1.883 1.00 20.00 C HETATM 56 O AIB A 4 6.878 -0.945 -1.378 1.00 20.00 O HETATM 57 CB1 AIB A 4 3.773 -0.351 -3.021 1.00 20.00 C HETATM 58 CB2 AIB A 4 5.250 1.169 -1.664 1.00 20.00 C HETATM 0 H AIB A 4 3.287 0.319 -0.224 1.00 20.00 H new HETATM 0 HB11 AIB A 4 4.390 -0.150 -3.897 1.00 20.00 H new HETATM 0 HB12 AIB A 4 3.368 -1.361 -3.086 1.00 20.00 H new HETATM 0 HB13 AIB A 4 2.953 0.366 -2.983 1.00 20.00 H new HETATM 0 HB21 AIB A 4 5.851 1.358 -2.554 1.00 20.00 H new HETATM 0 HB22 AIB A 4 4.462 1.919 -1.592 1.00 20.00 H new HETATM 0 HB23 AIB A 4 5.885 1.223 -0.779 1.00 20.00 H new HETATM 66 N DIV A 5 5.508 -2.399 -2.555 1.00 20.00 N HETATM 67 CA DIV A 5 6.527 -3.450 -2.746 1.00 20.00 C HETATM 68 CB1 DIV A 5 5.973 -4.775 -3.184 1.00 20.00 C HETATM 69 CG1 DIV A 5 5.069 -5.422 -2.148 1.00 20.00 C HETATM 70 CB2 DIV A 5 7.317 -3.299 -4.038 1.00 20.00 C HETATM 71 C DIV A 5 7.493 -3.488 -1.538 1.00 20.00 C HETATM 72 O DIV A 5 8.668 -3.146 -1.667 1.00 20.00 O HETATM 0 HG13 DIV A 5 5.631 -5.590 -1.229 1.00 20.00 H new HETATM 0 HG12 DIV A 5 4.224 -4.766 -1.942 1.00 20.00 H new HETATM 0 HG11 DIV A 5 4.703 -6.376 -2.529 1.00 20.00 H new HETATM 0 HB23 DIV A 5 6.636 -3.345 -4.888 1.00 20.00 H new HETATM 0 HB22 DIV A 5 7.833 -2.339 -4.039 1.00 20.00 H new HETATM 0 HB21 DIV A 5 8.048 -4.104 -4.114 1.00 20.00 H new HETATM 0 HB12 DIV A 5 5.414 -4.639 -4.109 1.00 20.00 H new HETATM 0 HB11 DIV A 5 6.799 -5.450 -3.407 1.00 20.00 H new HETATM 0 H DIV A 5 4.523 -2.607 -2.720 1.00 20.00 H new ATOM 82 N GLY A 6 6.975 -3.897 -0.358 1.00 20.00 N ATOM 83 CA GLY A 6 7.818 -3.944 0.822 1.00 20.00 C ATOM 84 C GLY A 6 8.138 -2.558 1.354 1.00 20.00 C ATOM 85 O GLY A 6 9.171 -2.357 1.994 1.00 20.00 O ATOM 0 H GLY A 6 6.008 -4.187 -0.214 1.00 20.00 H new ATOM 0 HA2 GLY A 6 7.320 -4.524 1.599 1.00 20.00 H new ATOM 0 HA3 GLY A 6 8.746 -4.463 0.583 1.00 20.00 H new ATOM 89 N LEU A 7 7.252 -1.601 1.088 1.00 20.00 N ATOM 90 CA LEU A 7 7.441 -0.229 1.540 1.00 20.00 C ATOM 91 C LEU A 7 8.869 0.242 1.281 1.00 20.00 C ATOM 92 O LEU A 7 9.469 0.911 2.140 1.00 20.00 O ATOM 93 CB LEU A 7 7.098 -0.099 3.027 1.00 20.00 C ATOM 94 CG LEU A 7 6.898 -1.420 3.777 1.00 20.00 C ATOM 95 CD1 LEU A 7 8.198 -1.867 4.427 1.00 20.00 C ATOM 96 CD2 LEU A 7 5.801 -1.276 4.821 1.00 20.00 C ATOM 0 H LEU A 7 6.393 -1.754 0.559 1.00 20.00 H new ATOM 0 HA LEU A 7 6.765 0.408 0.970 1.00 20.00 H new ATOM 0 HB2 LEU A 7 7.895 0.460 3.518 1.00 20.00 H new ATOM 0 HB3 LEU A 7 6.188 0.493 3.121 1.00 20.00 H new ATOM 0 HG LEU A 7 6.594 -2.182 3.059 1.00 20.00 H new ATOM 0 HD11 LEU A 7 8.036 -2.807 4.955 1.00 20.00 H new ATOM 0 HD12 LEU A 7 8.959 -2.008 3.659 1.00 20.00 H new ATOM 0 HD13 LEU A 7 8.532 -1.107 5.133 1.00 20.00 H new ATOM 0 HD21 LEU A 7 5.671 -2.223 5.345 1.00 20.00 H new ATOM 0 HD22 LEU A 7 6.078 -0.501 5.535 1.00 20.00 H new ATOM 0 HD23 LEU A 7 4.867 -1.001 4.332 1.00 20.00 H new HETATM 108 N AIB A 8 9.379 -0.116 0.080 1.00 20.00 N HETATM 109 CA AIB A 8 10.735 0.259 -0.344 1.00 20.00 C HETATM 110 C AIB A 8 11.795 -0.260 0.647 1.00 20.00 C HETATM 111 O AIB A 8 12.903 0.301 0.680 1.00 20.00 O HETATM 112 CB1 AIB A 8 11.057 -0.360 -1.702 1.00 20.00 C HETATM 113 CB2 AIB A 8 10.869 1.782 -0.395 1.00 20.00 C HETATM 0 H AIB A 8 8.865 -0.665 -0.609 1.00 20.00 H new HETATM 0 HB11 AIB A 8 12.065 -0.073 -2.003 1.00 20.00 H new HETATM 0 HB12 AIB A 8 10.995 -1.446 -1.631 1.00 20.00 H new HETATM 0 HB13 AIB A 8 10.342 -0.003 -2.443 1.00 20.00 H new HETATM 0 HB21 AIB A 8 11.878 2.048 -0.710 1.00 20.00 H new HETATM 0 HB22 AIB A 8 10.148 2.187 -1.105 1.00 20.00 H new HETATM 0 HB23 AIB A 8 10.677 2.198 0.594 1.00 20.00 H new HETATM 121 N AIB A 9 11.434 -1.322 1.433 1.00 20.00 N HETATM 122 CA AIB A 9 12.351 -1.915 2.416 1.00 20.00 C HETATM 123 C AIB A 9 13.763 -2.101 1.822 1.00 20.00 C HETATM 124 O AIB A 9 14.750 -1.889 2.526 1.00 20.00 O HETATM 125 CB1 AIB A 9 12.486 -0.995 3.629 1.00 20.00 C HETATM 126 CB2 AIB A 9 11.856 -3.298 2.839 1.00 20.00 C HETATM 0 H AIB A 9 10.518 -1.770 1.393 1.00 20.00 H new HETATM 0 HB11 AIB A 9 13.168 -1.443 4.352 1.00 20.00 H new HETATM 0 HB12 AIB A 9 12.878 -0.029 3.311 1.00 20.00 H new HETATM 0 HB13 AIB A 9 11.508 -0.856 4.090 1.00 20.00 H new HETATM 0 HB21 AIB A 9 12.546 -3.724 3.567 1.00 20.00 H new HETATM 0 HB22 AIB A 9 10.866 -3.209 3.286 1.00 20.00 H new HETATM 0 HB23 AIB A 9 11.803 -3.948 1.966 1.00 20.00 H new HETATM 134 N HYP A 10 13.886 -2.503 0.521 1.00 20.00 N HETATM 135 CA HYP A 10 15.225 -2.684 -0.051 1.00 20.00 C HETATM 136 C HYP A 10 15.800 -1.386 -0.613 1.00 20.00 C HETATM 137 O HYP A 10 16.527 -1.400 -1.604 1.00 20.00 O HETATM 138 CB HYP A 10 15.029 -3.708 -1.186 1.00 20.00 C HETATM 139 CG HYP A 10 13.551 -4.096 -1.170 1.00 20.00 C HETATM 140 CD HYP A 10 12.893 -2.915 -0.496 1.00 20.00 C HETATM 141 OD1 HYP A 10 13.335 -5.236 -0.355 1.00 20.00 O HETATM 0 HD23 HYP A 10 11.942 -3.191 -0.040 1.00 20.00 H new HETATM 0 HD22 HYP A 10 12.686 -2.112 -1.204 1.00 20.00 H new HETATM 0 HG HYP A 10 13.177 -4.325 -2.168 1.00 20.00 H new HETATM 0 HD1 HYP A 10 12.382 -5.465 -0.358 1.00 20.00 H new HETATM 0 HB3 HYP A 10 15.307 -3.278 -2.148 1.00 20.00 H new HETATM 0 HB2 HYP A 10 15.661 -4.583 -1.033 1.00 20.00 H new HETATM 0 HA HYP A 10 15.932 -3.013 0.711 1.00 20.00 H new ATOM 149 N GLN A 11 15.474 -0.266 0.025 1.00 20.00 N ATOM 150 CA GLN A 11 15.965 1.033 -0.419 1.00 20.00 C ATOM 151 C GLN A 11 17.182 1.460 0.396 1.00 20.00 C ATOM 152 O GLN A 11 17.907 2.385 -0.012 1.00 20.00 O ATOM 153 CB GLN A 11 14.863 2.088 -0.306 1.00 20.00 C ATOM 154 CG GLN A 11 13.926 2.118 -1.503 1.00 20.00 C ATOM 155 CD GLN A 11 14.669 2.140 -2.826 1.00 20.00 C ATOM 156 OE1 GLN A 11 15.001 1.092 -3.382 1.00 20.00 O ATOM 157 NE2 GLN A 11 14.934 3.336 -3.336 1.00 20.00 N ATOM 0 H GLN A 11 14.874 -0.232 0.849 1.00 20.00 H new ATOM 0 HA GLN A 11 16.262 0.943 -1.464 1.00 20.00 H new ATOM 0 HB2 GLN A 11 14.281 1.899 0.596 1.00 20.00 H new ATOM 0 HB3 GLN A 11 15.322 3.070 -0.189 1.00 20.00 H new ATOM 0 HG2 GLN A 11 13.274 1.245 -1.471 1.00 20.00 H new ATOM 0 HG3 GLN A 11 13.285 2.997 -1.436 1.00 20.00 H new ATOM 0 HE21 GLN A 11 14.640 4.178 -2.841 1.00 20.00 H new ATOM 0 HE22 GLN A 11 15.432 3.413 -4.223 1.00 20.00 H new HETATM 166 N DIV A 12 17.382 0.769 1.541 1.00 20.00 N HETATM 167 CA DIV A 12 18.513 1.053 2.448 1.00 20.00 C HETATM 168 CB1 DIV A 12 18.221 2.095 3.491 1.00 20.00 C HETATM 169 CG1 DIV A 12 17.802 3.428 2.891 1.00 20.00 C HETATM 170 CB2 DIV A 12 18.757 -0.018 3.502 1.00 20.00 C HETATM 171 C DIV A 12 19.802 1.338 1.637 1.00 20.00 C HETATM 172 O DIV A 12 20.524 2.259 2.010 1.00 20.00 O HETATM 0 HG13 DIV A 12 18.602 3.808 2.255 1.00 20.00 H new HETATM 0 HG12 DIV A 12 16.899 3.291 2.296 1.00 20.00 H new HETATM 0 HG11 DIV A 12 17.604 4.141 3.691 1.00 20.00 H new HETATM 0 HB23 DIV A 12 17.869 -0.124 4.125 1.00 20.00 H new HETATM 0 HB22 DIV A 12 18.973 -0.968 3.013 1.00 20.00 H new HETATM 0 HB21 DIV A 12 19.604 0.270 4.124 1.00 20.00 H new HETATM 0 HB12 DIV A 12 17.430 1.733 4.148 1.00 20.00 H new HETATM 0 HB11 DIV A 12 19.107 2.242 4.109 1.00 20.00 H new HETATM 182 N HYP A 13 20.085 0.566 0.527 1.00 20.00 N HETATM 183 CA HYP A 13 21.281 0.804 -0.296 1.00 20.00 C HETATM 184 C HYP A 13 22.129 2.015 0.125 1.00 20.00 C HETATM 185 O HYP A 13 23.304 1.828 0.471 1.00 20.00 O HETATM 186 CB HYP A 13 22.052 -0.493 -0.056 1.00 20.00 C HETATM 187 CG HYP A 13 20.981 -1.579 -0.132 1.00 20.00 C HETATM 188 CD HYP A 13 19.713 -0.868 0.324 1.00 20.00 C HETATM 189 OD1 HYP A 13 21.250 -2.620 0.794 1.00 20.00 O HETATM 0 HD23 HYP A 13 19.333 -1.305 1.247 1.00 20.00 H new HETATM 0 HD22 HYP A 13 18.924 -0.963 -0.422 1.00 20.00 H new HETATM 0 HG HYP A 13 20.923 -2.020 -1.127 1.00 20.00 H new HETATM 0 HD1 HYP A 13 20.551 -3.304 0.730 1.00 20.00 H new HETATM 0 HB3 HYP A 13 22.826 -0.642 -0.809 1.00 20.00 H new HETATM 0 HB2 HYP A 13 22.548 -0.489 0.915 1.00 20.00 H new HETATM 0 HA HYP A 13 21.027 1.037 -1.330 1.00 20.00 H new HETATM 197 N AIB A 14 21.509 3.237 0.089 1.00 20.00 N HETATM 198 CA AIB A 14 22.192 4.485 0.467 1.00 20.00 C HETATM 199 C AIB A 14 23.718 4.289 0.574 1.00 20.00 C HETATM 200 O AIB A 14 24.444 4.694 -0.334 1.00 20.00 O HETATM 201 CB1 AIB A 14 21.954 5.558 -0.596 1.00 20.00 C HETATM 202 CB2 AIB A 14 21.705 4.961 1.836 1.00 20.00 C HETATM 0 H AIB A 14 20.539 3.367 -0.200 1.00 20.00 H new HETATM 0 HB11 AIB A 14 22.464 6.477 -0.306 1.00 20.00 H new HETATM 0 HB12 AIB A 14 22.344 5.214 -1.554 1.00 20.00 H new HETATM 0 HB13 AIB A 14 20.885 5.749 -0.687 1.00 20.00 H new HETATM 0 HB21 AIB A 14 22.218 5.885 2.104 1.00 20.00 H new HETATM 0 HB22 AIB A 14 20.631 5.141 1.798 1.00 20.00 H new HETATM 0 HB23 AIB A 14 21.919 4.197 2.584 1.00 20.00 H new ATOM 210 N PRO A 15 24.230 3.680 1.689 1.00 20.00 N ATOM 211 CA PRO A 15 25.682 3.494 1.818 1.00 20.00 C ATOM 212 C PRO A 15 26.372 3.237 0.482 1.00 20.00 C ATOM 213 O PRO A 15 27.527 3.618 0.289 1.00 20.00 O ATOM 214 CB PRO A 15 25.796 2.271 2.716 1.00 20.00 C ATOM 215 CG PRO A 15 24.646 2.394 3.647 1.00 20.00 C ATOM 216 CD PRO A 15 23.542 3.062 2.867 1.00 20.00 C ATOM 0 HA PRO A 15 26.168 4.386 2.212 1.00 20.00 H new ATOM 0 HB2 PRO A 15 25.745 1.347 2.139 1.00 20.00 H new ATOM 0 HB3 PRO A 15 26.744 2.259 3.254 1.00 20.00 H new ATOM 0 HG2 PRO A 15 24.330 1.415 4.007 1.00 20.00 H new ATOM 0 HG3 PRO A 15 24.916 2.984 4.523 1.00 20.00 H new ATOM 0 HD2 PRO A 15 22.788 2.341 2.552 1.00 20.00 H new ATOM 0 HD3 PRO A 15 23.032 3.815 3.468 1.00 20.00 H new HETATM 224 N PHL A 16 25.664 2.588 -0.436 1.00 20.00 N HETATM 225 CA PHL A 16 26.245 2.272 -1.801 1.00 20.00 C HETATM 226 C PHL A 16 26.073 0.714 -1.991 1.00 20.00 C HETATM 227 O PHL A 16 26.066 0.366 -3.365 1.00 20.00 O HETATM 228 CB PHL A 16 26.064 3.245 -2.934 1.00 20.00 C HETATM 229 CG PHL A 16 27.307 3.512 -3.750 1.00 20.00 C HETATM 230 CD1 PHL A 16 27.951 2.479 -4.422 1.00 20.00 C HETATM 231 CD2 PHL A 16 27.826 4.798 -3.842 1.00 20.00 C HETATM 232 CE1 PHL A 16 29.092 2.724 -5.172 1.00 20.00 C HETATM 233 CE2 PHL A 16 28.966 5.049 -4.590 1.00 20.00 C HETATM 234 CZ PHL A 16 29.599 4.012 -5.255 1.00 20.00 C HETATM 0 HZ PHL A 16 30.495 4.208 -5.843 1.00 20.00 H new HETATM 0 HO PHL A 16 25.960 -0.604 -3.456 1.00 20.00 H new HETATM 0 HE2 PHL A 16 29.364 6.062 -4.655 1.00 20.00 H new HETATM 0 HE1 PHL A 16 29.589 1.906 -5.695 1.00 20.00 H new HETATM 0 HD2 PHL A 16 27.332 5.618 -3.321 1.00 20.00 H new HETATM 0 HD1 PHL A 16 27.555 1.465 -4.359 1.00 20.00 H new HETATM 0 HC2 PHL A 16 26.884 0.191 -1.484 1.00 20.00 H new HETATM 0 HC1 PHL A 16 25.143 0.388 -1.525 1.00 20.00 H new HETATM 0 HB3 PHL A 16 25.286 2.867 -3.597 1.00 20.00 H new HETATM 0 HB2 PHL A 16 25.704 4.190 -2.528 1.00 20.00 H new TER 247 PHL A 16