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= -1.28 K(o=-1.3,f=-4.3!) USER MOD Single : A 13 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 16 PHL O : rot 180:sc=-0.000665 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 1.317 5.132 1.271 1.00 20.00 C HETATM 2 O ACE A 0 0.544 5.303 2.214 1.00 20.00 O HETATM 3 CH3 ACE A 0 2.430 5.175 2.340 1.00 20.00 C HETATM 0 H1 ACE A 0 2.979 4.234 2.331 1.00 20.00 H new HETATM 0 H2 ACE A 0 3.113 5.996 2.121 1.00 20.00 H new HETATM 0 H3 ACE A 0 1.984 5.326 3.323 1.00 20.00 H new ATOM 7 N PHE A 1 1.431 3.938 0.652 1.00 20.00 N ATOM 8 CA PHE A 1 0.640 2.885 1.304 1.00 20.00 C ATOM 9 C PHE A 1 1.517 1.932 2.119 1.00 20.00 C ATOM 10 O PHE A 1 2.647 1.624 1.703 1.00 20.00 O ATOM 11 CB PHE A 1 -0.142 2.093 0.252 1.00 20.00 C ATOM 12 CG PHE A 1 -1.570 2.534 0.111 1.00 20.00 C ATOM 13 CD1 PHE A 1 -1.874 3.772 -0.430 1.00 20.00 C ATOM 14 CD2 PHE A 1 -2.608 1.712 0.522 1.00 20.00 C ATOM 15 CE1 PHE A 1 -3.186 4.184 -0.560 1.00 20.00 C ATOM 16 CE2 PHE A 1 -3.923 2.119 0.393 1.00 20.00 C ATOM 17 CZ PHE A 1 -4.212 3.356 -0.148 1.00 20.00 C ATOM 0 H PHE A 1 1.978 3.699 -0.175 1.00 20.00 H new ATOM 0 HA PHE A 1 -0.051 3.372 1.992 1.00 20.00 H new ATOM 0 HB2 PHE A 1 0.358 2.192 -0.712 1.00 20.00 H new ATOM 0 HB3 PHE A 1 -0.121 1.035 0.515 1.00 20.00 H new ATOM 0 HD1 PHE A 1 -1.076 4.423 -0.754 1.00 20.00 H new ATOM 0 HD2 PHE A 1 -2.387 0.744 0.947 1.00 20.00 H new ATOM 0 HE1 PHE A 1 -3.409 5.152 -0.983 1.00 20.00 H new ATOM 0 HE2 PHE A 1 -4.724 1.470 0.715 1.00 20.00 H new ATOM 0 HZ PHE A 1 -5.239 3.676 -0.249 1.00 20.00 H new HETATM 27 N AIB A 2 0.967 1.484 3.270 1.00 20.00 N HETATM 28 CA AIB A 2 1.673 0.561 4.169 1.00 20.00 C HETATM 29 C AIB A 2 1.855 -0.822 3.515 1.00 20.00 C HETATM 30 O AIB A 2 1.288 -1.802 4.029 1.00 20.00 O HETATM 31 CB1 AIB A 2 0.857 0.338 5.442 1.00 20.00 C HETATM 32 CB2 AIB A 2 3.065 1.092 4.504 1.00 20.00 C HETATM 0 H AIB A 2 0.037 1.750 3.593 1.00 20.00 H new HETATM 0 HB11 AIB A 2 1.390 -0.348 6.101 1.00 20.00 H new HETATM 0 HB12 AIB A 2 0.710 1.290 5.952 1.00 20.00 H new HETATM 0 HB13 AIB A 2 -0.112 -0.088 5.183 1.00 20.00 H new HETATM 0 HB21 AIB A 2 3.570 0.393 5.171 1.00 20.00 H new HETATM 0 HB22 AIB A 2 3.643 1.201 3.587 1.00 20.00 H new HETATM 0 HB23 AIB A 2 2.976 2.062 4.994 1.00 20.00 H new HETATM 40 N AIB A 3 2.639 -0.871 2.396 1.00 20.00 N HETATM 41 CA AIB A 3 2.894 -2.125 1.673 1.00 20.00 C HETATM 42 C AIB A 3 3.547 -1.857 0.303 1.00 20.00 C HETATM 43 O AIB A 3 4.221 -2.761 -0.214 1.00 20.00 O HETATM 44 CB1 AIB A 3 3.857 -3.003 2.471 1.00 20.00 C HETATM 45 CB2 AIB A 3 1.578 -2.858 1.414 1.00 20.00 C HETATM 0 H AIB A 3 3.096 -0.055 1.989 1.00 20.00 H new HETATM 0 HB11 AIB A 3 4.040 -3.930 1.927 1.00 20.00 H new HETATM 0 HB12 AIB A 3 4.799 -2.474 2.613 1.00 20.00 H new HETATM 0 HB13 AIB A 3 3.420 -3.233 3.443 1.00 20.00 H new HETATM 0 HB21 AIB A 3 1.778 -3.786 0.878 1.00 20.00 H new HETATM 0 HB22 AIB A 3 1.095 -3.085 2.364 1.00 20.00 H new HETATM 0 HB23 AIB A 3 0.922 -2.227 0.815 1.00 20.00 H new HETATM 53 N AIB A 4 3.327 -0.619 -0.252 1.00 20.00 N HETATM 54 CA AIB A 4 3.887 -0.230 -1.553 1.00 20.00 C HETATM 55 C AIB A 4 5.106 -1.098 -1.924 1.00 20.00 C HETATM 56 O AIB A 4 6.243 -0.663 -1.682 1.00 20.00 O HETATM 57 CB1 AIB A 4 2.846 -0.422 -2.656 1.00 20.00 C HETATM 58 CB2 AIB A 4 4.363 1.222 -1.505 1.00 20.00 C HETATM 0 H AIB A 4 2.767 0.108 0.194 1.00 20.00 H new HETATM 0 HB11 AIB A 4 3.274 -0.130 -3.615 1.00 20.00 H new HETATM 0 HB12 AIB A 4 2.547 -1.469 -2.696 1.00 20.00 H new HETATM 0 HB13 AIB A 4 1.974 0.196 -2.445 1.00 20.00 H new HETATM 0 HB21 AIB A 4 4.777 1.502 -2.474 1.00 20.00 H new HETATM 0 HB22 AIB A 4 3.522 1.873 -1.268 1.00 20.00 H new HETATM 0 HB23 AIB A 4 5.131 1.328 -0.739 1.00 20.00 H new HETATM 66 N DIV A 5 4.841 -2.312 -2.505 1.00 20.00 N HETATM 67 CA DIV A 5 5.915 -3.242 -2.909 1.00 20.00 C HETATM 68 CB1 DIV A 5 5.445 -4.637 -3.157 1.00 20.00 C HETATM 69 CG1 DIV A 5 4.861 -5.295 -1.914 1.00 20.00 C HETATM 70 CB2 DIV A 5 6.377 -3.080 -4.350 1.00 20.00 C HETATM 71 C DIV A 5 7.113 -3.144 -1.934 1.00 20.00 C HETATM 72 O DIV A 5 8.228 -2.829 -2.348 1.00 20.00 O HETATM 0 HG13 DIV A 5 5.620 -5.335 -1.133 1.00 20.00 H new HETATM 0 HG12 DIV A 5 4.008 -4.715 -1.562 1.00 20.00 H new HETATM 0 HG11 DIV A 5 4.537 -6.307 -2.156 1.00 20.00 H new HETATM 0 HB23 DIV A 5 5.537 -3.253 -5.023 1.00 20.00 H new HETATM 0 HB22 DIV A 5 6.759 -2.070 -4.498 1.00 20.00 H new HETATM 0 HB21 DIV A 5 7.166 -3.801 -4.562 1.00 20.00 H new HETATM 0 HB12 DIV A 5 4.691 -4.627 -3.945 1.00 20.00 H new HETATM 0 HB11 DIV A 5 6.279 -5.237 -3.522 1.00 20.00 H new HETATM 0 H DIV A 5 3.882 -2.647 -2.419 1.00 20.00 H new ATOM 82 N GLY A 6 6.865 -3.425 -0.636 1.00 20.00 N ATOM 83 CA GLY A 6 7.939 -3.361 0.338 1.00 20.00 C ATOM 84 C GLY A 6 8.352 -1.939 0.673 1.00 20.00 C ATOM 85 O GLY A 6 9.476 -1.705 1.103 1.00 20.00 O ATOM 0 H GLY A 6 5.954 -3.689 -0.261 1.00 20.00 H new ATOM 0 HA2 GLY A 6 7.625 -3.867 1.251 1.00 20.00 H new ATOM 0 HA3 GLY A 6 8.803 -3.904 -0.046 1.00 20.00 H new ATOM 89 N LEU A 7 7.440 -0.993 0.484 1.00 20.00 N ATOM 90 CA LEU A 7 7.707 0.418 0.770 1.00 20.00 C ATOM 91 C LEU A 7 9.156 0.810 0.461 1.00 20.00 C ATOM 92 O LEU A 7 9.745 1.627 1.190 1.00 20.00 O ATOM 93 CB LEU A 7 7.365 0.756 2.229 1.00 20.00 C ATOM 94 CG LEU A 7 7.908 -0.207 3.288 1.00 20.00 C ATOM 95 CD1 LEU A 7 8.992 0.467 4.114 1.00 20.00 C ATOM 96 CD2 LEU A 7 6.782 -0.697 4.188 1.00 20.00 C ATOM 0 H LEU A 7 6.501 -1.176 0.131 1.00 20.00 H new ATOM 0 HA LEU A 7 7.063 1.000 0.111 1.00 20.00 H new ATOM 0 HB2 LEU A 7 7.743 1.755 2.447 1.00 20.00 H new ATOM 0 HB3 LEU A 7 6.280 0.797 2.327 1.00 20.00 H new ATOM 0 HG LEU A 7 8.345 -1.067 2.781 1.00 20.00 H new ATOM 0 HD11 LEU A 7 9.367 -0.232 4.862 1.00 20.00 H new ATOM 0 HD12 LEU A 7 9.810 0.773 3.461 1.00 20.00 H new ATOM 0 HD13 LEU A 7 8.578 1.344 4.612 1.00 20.00 H new ATOM 0 HD21 LEU A 7 7.185 -1.381 4.935 1.00 20.00 H new ATOM 0 HD22 LEU A 7 6.319 0.154 4.687 1.00 20.00 H new ATOM 0 HD23 LEU A 7 6.035 -1.216 3.587 1.00 20.00 H new HETATM 108 N AIB A 8 9.690 0.235 -0.644 1.00 20.00 N HETATM 109 CA AIB A 8 11.058 0.528 -1.103 1.00 20.00 C HETATM 110 C AIB A 8 12.104 0.205 -0.017 1.00 20.00 C HETATM 111 O AIB A 8 13.235 0.708 -0.118 1.00 20.00 O HETATM 112 CB1 AIB A 8 11.400 -0.326 -2.325 1.00 20.00 C HETATM 113 CB2 AIB A 8 11.198 2.015 -1.426 1.00 20.00 C HETATM 0 H AIB A 8 9.189 -0.433 -1.230 1.00 20.00 H new HETATM 0 HB11 AIB A 8 12.414 -0.100 -2.655 1.00 20.00 H new HETATM 0 HB12 AIB A 8 11.331 -1.382 -2.062 1.00 20.00 H new HETATM 0 HB13 AIB A 8 10.699 -0.106 -3.130 1.00 20.00 H new HETATM 0 HB21 AIB A 8 12.214 2.220 -1.764 1.00 20.00 H new HETATM 0 HB22 AIB A 8 10.492 2.285 -2.212 1.00 20.00 H new HETATM 0 HB23 AIB A 8 10.988 2.603 -0.532 1.00 20.00 H new HETATM 121 N AIB A 9 11.707 -0.628 0.993 1.00 20.00 N HETATM 122 CA AIB A 9 12.608 -1.019 2.086 1.00 20.00 C HETATM 123 C AIB A 9 13.986 -1.459 1.547 1.00 20.00 C HETATM 124 O AIB A 9 15.004 -1.179 2.180 1.00 20.00 O HETATM 125 CB1 AIB A 9 12.845 0.163 3.027 1.00 20.00 C HETATM 126 CB2 AIB A 9 12.022 -2.209 2.846 1.00 20.00 C HETATM 0 H AIB A 9 10.772 -1.031 1.059 1.00 20.00 H new HETATM 0 HB11 AIB A 9 13.514 -0.141 3.832 1.00 20.00 H new HETATM 0 HB12 AIB A 9 13.296 0.986 2.472 1.00 20.00 H new HETATM 0 HB13 AIB A 9 11.894 0.488 3.449 1.00 20.00 H new HETATM 0 HB21 AIB A 9 12.696 -2.492 3.654 1.00 20.00 H new HETATM 0 HB22 AIB A 9 11.053 -1.934 3.262 1.00 20.00 H new HETATM 0 HB23 AIB A 9 11.899 -3.051 2.165 1.00 20.00 H new HETATM 134 N HYP A 10 14.048 -2.152 0.368 1.00 20.00 N HETATM 135 CA HYP A 10 15.361 -2.573 -0.152 1.00 20.00 C HETATM 136 C HYP A 10 16.108 -1.438 -0.853 1.00 20.00 C HETATM 137 O HYP A 10 17.088 -1.678 -1.558 1.00 20.00 O HETATM 138 CB HYP A 10 15.045 -3.693 -1.160 1.00 20.00 C HETATM 139 CG HYP A 10 13.579 -4.052 -0.940 1.00 20.00 C HETATM 140 CD HYP A 10 12.988 -2.738 -0.488 1.00 20.00 C HETATM 141 OD1 HYP A 10 13.433 -4.982 0.121 1.00 20.00 O HETATM 0 HD23 HYP A 10 12.061 -2.885 0.067 1.00 20.00 H new HETATM 0 HD22 HYP A 10 12.754 -2.092 -1.334 1.00 20.00 H new HETATM 0 HG HYP A 10 13.121 -4.493 -1.825 1.00 20.00 H new HETATM 0 HD1 HYP A 10 12.484 -5.194 0.242 1.00 20.00 H new HETATM 0 HB3 HYP A 10 15.216 -3.357 -2.183 1.00 20.00 H new HETATM 0 HB2 HYP A 10 15.688 -4.558 -0.997 1.00 20.00 H new HETATM 0 HA HYP A 10 16.011 -2.895 0.662 1.00 20.00 H new ATOM 149 N GLN A 11 15.645 -0.206 -0.660 1.00 20.00 N ATOM 150 CA GLN A 11 16.278 0.952 -1.282 1.00 20.00 C ATOM 151 C GLN A 11 17.427 1.480 -0.429 1.00 20.00 C ATOM 152 O GLN A 11 18.358 2.105 -0.965 1.00 20.00 O ATOM 153 CB GLN A 11 15.249 2.060 -1.516 1.00 20.00 C ATOM 154 CG GLN A 11 14.275 1.757 -2.643 1.00 20.00 C ATOM 155 CD GLN A 11 14.966 1.601 -3.984 1.00 20.00 C ATOM 156 OE1 GLN A 11 16.190 1.684 -4.077 1.00 20.00 O ATOM 157 NE2 GLN A 11 14.182 1.375 -5.032 1.00 20.00 N ATOM 0 H GLN A 11 14.836 0.015 -0.079 1.00 20.00 H new ATOM 0 HA GLN A 11 16.685 0.633 -2.242 1.00 20.00 H new ATOM 0 HB2 GLN A 11 14.688 2.223 -0.596 1.00 20.00 H new ATOM 0 HB3 GLN A 11 15.773 2.990 -1.739 1.00 20.00 H new ATOM 0 HG2 GLN A 11 13.729 0.842 -2.411 1.00 20.00 H new ATOM 0 HG3 GLN A 11 13.540 2.559 -2.708 1.00 20.00 H new ATOM 0 HE21 GLN A 11 13.171 1.314 -4.909 1.00 20.00 H new ATOM 0 HE22 GLN A 11 14.591 1.263 -5.960 1.00 20.00 H new HETATM 166 N DIV A 12 17.335 1.216 0.895 1.00 20.00 N HETATM 167 CA DIV A 12 18.364 1.656 1.861 1.00 20.00 C HETATM 168 CB1 DIV A 12 17.977 2.901 2.621 1.00 20.00 C HETATM 169 CG1 DIV A 12 16.564 2.840 3.177 1.00 20.00 C HETATM 170 CB2 DIV A 12 18.461 0.769 3.100 1.00 20.00 C HETATM 171 C DIV A 12 19.750 1.730 1.174 1.00 20.00 C HETATM 172 O DIV A 12 20.404 2.764 1.290 1.00 20.00 O HETATM 0 HG13 DIV A 12 15.856 2.718 2.358 1.00 20.00 H new HETATM 0 HG12 DIV A 12 16.478 1.995 3.860 1.00 20.00 H new HETATM 0 HG11 DIV A 12 16.344 3.763 3.713 1.00 20.00 H new HETATM 0 HB23 DIV A 12 17.505 0.768 3.623 1.00 20.00 H new HETATM 0 HB22 DIV A 12 18.711 -0.249 2.800 1.00 20.00 H new HETATM 0 HB21 DIV A 12 19.236 1.153 3.763 1.00 20.00 H new HETATM 0 HB12 DIV A 12 18.678 3.052 3.441 1.00 20.00 H new HETATM 0 HB11 DIV A 12 18.066 3.765 1.962 1.00 20.00 H new HETATM 182 N HYP A 13 20.198 0.640 0.460 1.00 20.00 N HETATM 183 CA HYP A 13 21.499 0.635 -0.223 1.00 20.00 C HETATM 184 C HYP A 13 22.386 1.865 0.055 1.00 20.00 C HETATM 185 O HYP A 13 23.415 1.704 0.724 1.00 20.00 O HETATM 186 CB HYP A 13 22.136 -0.610 0.399 1.00 20.00 C HETATM 187 CG HYP A 13 21.002 -1.634 0.433 1.00 20.00 C HETATM 188 CD HYP A 13 19.744 -0.779 0.539 1.00 20.00 C HETATM 189 OD1 HYP A 13 21.078 -2.436 1.600 1.00 20.00 O HETATM 0 HD23 HYP A 13 19.222 -0.969 1.477 1.00 20.00 H new HETATM 0 HD22 HYP A 13 19.047 -1.010 -0.266 1.00 20.00 H new HETATM 0 HG HYP A 13 21.031 -2.296 -0.433 1.00 20.00 H new HETATM 0 HD1 HYP A 13 20.342 -3.083 1.601 1.00 20.00 H new HETATM 0 HB3 HYP A 13 22.977 -0.967 -0.196 1.00 20.00 H new HETATM 0 HB2 HYP A 13 22.517 -0.405 1.399 1.00 20.00 H new HETATM 0 HA HYP A 13 21.390 0.648 -1.307 1.00 20.00 H new HETATM 197 N AIB A 14 21.970 3.072 -0.457 1.00 20.00 N HETATM 198 CA AIB A 14 22.724 4.323 -0.262 1.00 20.00 C HETATM 199 C AIB A 14 24.055 4.080 0.480 1.00 20.00 C HETATM 200 O AIB A 14 25.117 4.152 -0.139 1.00 20.00 O HETATM 201 CB1 AIB A 14 23.074 4.937 -1.617 1.00 20.00 C HETATM 202 CB2 AIB A 14 21.907 5.301 0.581 1.00 20.00 C HETATM 0 H AIB A 14 21.116 3.185 -1.004 1.00 20.00 H new HETATM 0 HB11 AIB A 14 23.631 5.861 -1.465 1.00 20.00 H new HETATM 0 HB12 AIB A 14 23.683 4.236 -2.188 1.00 20.00 H new HETATM 0 HB13 AIB A 14 22.158 5.152 -2.167 1.00 20.00 H new HETATM 0 HB21 AIB A 14 22.473 6.222 0.720 1.00 20.00 H new HETATM 0 HB22 AIB A 14 20.969 5.524 0.073 1.00 20.00 H new HETATM 0 HB23 AIB A 14 21.696 4.855 1.553 1.00 20.00 H new ATOM 210 N PRO A 15 24.027 3.808 1.820 1.00 20.00 N ATOM 211 CA PRO A 15 25.293 3.595 2.545 1.00 20.00 C ATOM 212 C PRO A 15 26.336 2.835 1.726 1.00 20.00 C ATOM 213 O PRO A 15 27.539 3.007 1.926 1.00 20.00 O ATOM 214 CB PRO A 15 24.871 2.774 3.759 1.00 20.00 C ATOM 215 CG PRO A 15 23.507 3.266 4.074 1.00 20.00 C ATOM 216 CD PRO A 15 22.871 3.600 2.752 1.00 20.00 C ATOM 0 HA PRO A 15 25.774 4.542 2.791 1.00 20.00 H new ATOM 0 HB2 PRO A 15 24.868 1.707 3.537 1.00 20.00 H new ATOM 0 HB3 PRO A 15 25.552 2.923 4.597 1.00 20.00 H new ATOM 0 HG2 PRO A 15 22.931 2.507 4.603 1.00 20.00 H new ATOM 0 HG3 PRO A 15 23.548 4.143 4.720 1.00 20.00 H new ATOM 0 HD2 PRO A 15 22.224 2.793 2.408 1.00 20.00 H new ATOM 0 HD3 PRO A 15 22.253 4.495 2.824 1.00 20.00 H new HETATM 224 N PHL A 16 25.871 1.992 0.813 1.00 20.00 N HETATM 225 CA PHL A 16 26.799 1.172 -0.063 1.00 20.00 C HETATM 226 C PHL A 16 26.037 -0.186 -0.333 1.00 20.00 C HETATM 227 O PHL A 16 26.807 -1.051 -1.148 1.00 20.00 O HETATM 228 CB PHL A 16 27.627 1.850 -1.121 1.00 20.00 C HETATM 229 CG PHL A 16 29.036 2.203 -0.706 1.00 20.00 C HETATM 230 CD1 PHL A 16 29.496 3.511 -0.800 1.00 20.00 C HETATM 231 CD2 PHL A 16 29.894 1.222 -0.223 1.00 20.00 C HETATM 232 CE1 PHL A 16 30.789 3.834 -0.420 1.00 20.00 C HETATM 233 CE2 PHL A 16 31.187 1.539 0.159 1.00 20.00 C HETATM 234 CZ PHL A 16 31.636 2.847 0.061 1.00 20.00 C HETATM 0 HZ PHL A 16 32.653 3.099 0.362 1.00 20.00 H new HETATM 0 HO PHL A 16 26.314 -1.884 -1.298 1.00 20.00 H new HETATM 0 HE2 PHL A 16 31.851 0.761 0.536 1.00 20.00 H new HETATM 0 HE1 PHL A 16 31.140 4.863 -0.499 1.00 20.00 H new HETATM 0 HD2 PHL A 16 29.546 0.192 -0.144 1.00 20.00 H new HETATM 0 HD1 PHL A 16 28.833 4.290 -1.176 1.00 20.00 H new HETATM 0 HC2 PHL A 16 25.815 -0.676 0.615 1.00 20.00 H new HETATM 0 HC1 PHL A 16 25.082 0.020 -0.817 1.00 20.00 H new HETATM 0 HB3 PHL A 16 27.675 1.200 -1.995 1.00 20.00 H new HETATM 0 HB2 PHL A 16 27.117 2.762 -1.430 1.00 20.00 H new HETATM 0 H PHL A 16 24.966 1.613 1.093 1.00 20.00 H new TER 247 PHL A 16