%VERSION VERSION_STAMP = V0001.000 DATE = 03/18/09 00:16:14 %FLAG TITLE %FORMAT(20a4) %FLAG POINTERS %FORMAT(10I8) 35 8 22 12 51 11 68 10 0 0 175 1 12 11 10 9 18 7 8 0 0 0 0 0 0 0 0 0 35 0 0 %FLAG ATOM_NAME %FORMAT(20a4) N1 H19 H20 C5 H13 H14 C4 H11 H12 O1 Si1 H1 H2 C1 H5 H6 C2 H7 H8 C3 H9 H10 Si2 H3 H4 O2 C6 H15 H16 C7 H17 H18 N2 H21 H22 %FLAG CHARGE %FORMAT(5E16.8) -1.63690921E+01 6.15002625E+00 6.45251643E+00 2.78254521E+00 1.13524929E+00 9.80359740E-01 1.75662972E+00 1.02773772E+00 1.62178470E-01 -1.07511570E+01 1.67827383E+01 -3.97428363E+00 -3.37476996E+00 -5.37557850E+00 1.15164936E+00 1.12067145E+00 -1.00222650E+00 1.00951542E+00 7.68981060E-01 -5.17513320E+00 1.01315988E+00 1.15347159E+00 1.66989157E+01 -3.88863882E+00 -3.46041477E+00 -1.07256458E+01 2.85543441E+00 1.93156380E-01 1.25733870E+00 2.25774297E+00 1.32111675E+00 -3.46223700E-02 -1.66806934E+01 6.27393789E+00 6.51082779E+00 %FLAG MASS %FORMAT(5E16.8) 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 0.00000000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 0.00000000E+00 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 3 4 4 3 4 4 5 6 7 7 3 8 8 3 8 8 3 8 8 6 7 7 5 3 4 4 3 4 4 1 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 9 5 4 7 5 4 7 3 2 7 9 5 4 9 5 4 9 5 4 7 5 4 7 3 2 7 8 5 4 5 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 2 3 5 8 12 17 23 30 4 5 6 9 13 18 24 31 7 8 9 10 14 19 25 32 11 12 13 14 15 20 26 33 16 17 18 19 20 21 27 34 22 23 24 25 26 27 28 35 29 30 31 32 33 34 35 36 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.94100000E+02 3.35900000E+02 3.20600000E+02 3.03100000E+02 3.01500000E+02 0.00000000E+00 0.00000000E+00 3.37300000E+02 0.00000000E+00 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.01800000E+00 1.09300000E+00 1.47000000E+00 1.53500000E+00 1.43900000E+00 0.00000000E+00 0.00000000E+00 1.09200000E+00 0.00000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 4.13000000E+01 4.94000000E+01 3.92000000E+01 4.71000000E+01 4.64000000E+01 6.62000000E+01 5.08000000E+01 6.78000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.94000000E+01 0.00000000E+00 0.00000000E+00 4.64000000E+01 0.00000000E+00 6.32000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.86977203E+00 1.91846674E+00 1.91200902E+00 1.91846674E+00 1.92108473E+00 1.92649525E+00 1.89926811E+00 1.89228679E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.89106506E+00 0.00000000E+00 0.00000000E+00 1.92073567E+00 0.00000000E+00 1.93085858E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.00000000E-01 1.55555556E-01 2.50000000E-01 0.00000000E+00 3.83333333E-01 1.50000000E-01 1.60000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 3.00000000E+00 1.00000000E+00 0.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 9.44293233E+05 2.12601181E+03 1.39982777E-01 9.95480466E+05 2.56678134E+03 1.04308023E+06 6.20665997E+04 5.94667300E+01 6.78771368E+04 3.25969625E+03 5.89818288E+05 1.03954408E+03 6.28541240E+05 3.63097246E+04 3.61397723E+05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.91627154E+04 8.90987508E+01 8.59947003E+04 4.33325458E+03 4.68711055E+04 0.00000000E+00 5.71629601E+03 8.96776989E+04 1.07193646E+02 9.71708117E+04 4.98586848E+03 5.33379252E+04 0.00000000E+00 6.55825601E+03 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 8.01323529E+02 2.09604198E+01 9.37598976E-02 7.36907417E+02 2.06278363E+01 6.75612247E+02 1.13252061E+02 1.93248820E+00 1.06076943E+02 1.43076527E+01 6.33305958E+02 1.46567808E+01 5.85549272E+02 8.66220817E+01 4.95732238E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.26451907E+02 2.33864085E+00 1.18043746E+02 1.63092814E+01 9.73010751E+01 0.00000000E+00 1.85196588E+01 1.36131731E+02 2.59456373E+00 1.26919150E+02 1.76949863E+01 1.04986921E+02 0.00000000E+00 2.00642027E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 96 99 1 96 102 1 87 90 2 87 93 2 78 81 2 78 84 2 66 69 6 66 72 6 57 60 8 57 63 8 48 51 8 48 54 8 39 42 8 39 45 8 30 33 6 30 36 6 18 21 2 18 24 2 9 12 2 9 15 2 0 3 1 0 6 1 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 87 96 3 78 87 4 75 78 5 66 75 7 57 66 9 48 57 4 39 48 4 30 39 9 27 30 7 18 27 5 9 18 4 0 9 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 99 96 102 1 93 87 96 2 90 87 93 3 90 87 96 2 87 96 99 4 87 96 102 4 84 78 87 5 81 78 84 3 81 78 87 5 78 87 90 5 78 87 93 5 75 78 81 7 75 78 84 7 72 66 75 9 69 66 72 10 69 66 75 9 63 57 66 12 60 57 63 13 60 57 66 12 57 66 69 14 57 66 72 14 54 48 57 16 51 48 54 13 51 48 57 16 48 57 60 16 48 57 63 16 45 39 48 16 42 39 45 13 42 39 48 16 39 48 51 16 39 48 54 16 36 30 39 14 33 30 36 10 33 30 39 14 30 39 42 12 30 39 45 12 27 30 33 9 27 30 36 9 24 18 27 7 21 18 24 3 21 18 27 7 15 9 18 5 12 9 15 3 12 9 18 5 9 18 21 5 9 18 24 5 6 0 9 4 3 0 6 1 3 0 9 4 0 9 12 2 0 9 15 2 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 78 87 96 6 75 78 87 8 66 75 78 11 57 66 75 15 48 57 66 17 39 48 57 18 30 39 48 17 27 30 39 15 18 27 30 11 9 18 27 8 0 9 18 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 93 87 96 99 1 93 87 96 102 1 90 87 96 99 1 90 87 96 102 1 84 78 87 90 2 84 78 87 93 2 84 78 87 96 2 81 78 87 90 2 81 78 87 93 2 81 78 87 96 2 78 87 96 99 1 78 87 96 102 1 75 78 87 90 3 75 78 87 93 3 72 66 75 78 4 69 66 75 78 4 66 75 78 81 5 66 75 78 84 5 63 57 66 69 4 63 57 66 72 4 63 57 66 75 4 60 57 66 69 4 60 57 66 72 4 60 57 66 75 4 54 48 57 60 6 54 48 57 63 6 54 48 57 66 2 51 48 57 60 6 51 48 57 63 6 51 48 57 66 2 48 57 66 69 4 48 57 66 72 4 45 39 48 51 6 45 39 48 54 6 45 39 48 57 7 42 39 48 51 6 42 39 48 54 6 42 39 48 57 7 39 48 57 60 7 39 48 57 63 7 36 30 39 42 4 36 30 39 45 4 36 30 39 48 4 33 30 39 42 4 33 30 39 45 4 33 30 39 48 4 30 39 48 51 2 30 39 48 54 2 27 30 39 42 4 27 30 39 45 4 24 18 27 30 5 21 18 27 30 5 18 27 30 33 4 18 27 30 36 4 15 9 18 21 2 15 9 18 24 2 15 9 18 27 3 12 9 18 21 2 12 9 18 24 2 12 9 18 27 3 6 0 9 12 1 6 0 9 15 1 6 0 9 18 1 3 0 9 12 1 3 0 9 15 1 3 0 9 18 1 0 9 18 21 2 0 9 18 24 2 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 75 78 87 96 2 66 75 78 87 5 57 66 75 78 4 48 57 66 75 4 39 48 57 66 2 30 39 48 57 2 27 30 39 48 4 18 27 30 39 4 9 18 27 30 5 0 9 18 27 2 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 3 4 5 6 7 4 5 6 7 5 6 7 8 9 10 11 6 7 8 9 10 7 8 9 10 8 9 10 11 12 13 14 9 10 11 10 11 11 12 13 14 15 16 17 12 13 14 15 16 17 18 19 20 13 14 15 16 17 14 15 16 17 15 16 17 18 19 20 21 22 23 16 17 18 19 20 17 18 19 20 18 19 20 21 22 23 24 25 26 19 20 21 22 23 20 21 22 23 21 22 23 24 25 26 27 22 23 24 25 26 23 24 25 26 24 25 26 27 28 29 30 25 26 27 26 27 27 28 29 30 31 32 33 28 29 30 31 32 33 34 35 29 30 31 32 33 30 31 32 33 31 32 33 34 35 32 33 34 35 33 34 35 34 35 35 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) n3 hn hn c3 h1 h1 c3 h1 h1 os Si ha ha c3 hc hc c3 hc hc c3 hc hc Si ha ha os c3 h1 h1 c3 h1 h1 n3 hn hn %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) M E E M E E M E E M M E E M E E M E E M E E M E E M M E E M E E M E E %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.50000000E+00 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.90000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01