%VERSION VERSION_STAMP = V0001.000 DATE = 06/26/03 02:39:55 %FLAG TITLE %FORMAT(20a4) Amber topology and parameter file for the molecule set DSLA %FLAG POINTERS %FORMAT(10I8) 55 10 27 27 61 36 103 56 0 0 291 4 27 36 56 11 16 18 10 0 0 0 0 0 0 0 0 0 19 0 0 0 0 %FLAG ATOM_NAME %FORMAT(20a4) N CA C O CB CG OD1 OD2 H1 H2 H3 HA HB2 HB3 N CA C O CB OG H HA HB2 HB3 HG N CA C O CB CG CD1 CD2 H HA HB2 HB3 HG HD11HD12 HD13HD21HD22HD23N CA C O CB OXT H HA HB2 HB3 HB1 %FLAG CHARGE %FORMAT(5E16.8) 1.42498386E+00 5.32091141E-01 1.02427549E+01 -1.07311125E+01 -4.28224057E-01 1.49313526E+01 -1.47309074E+01 -1.47309074E+01 4.00890589E+00 4.00890589E+00 4.00890589E+00 2.07916451E+00 -3.07956874E-01 -3.07956874E-01 -7.57501030E+00 -4.53735262E-01 1.08841801E+01 -1.03484440E+01 3.85766101E+00 -1.19283180E+01 4.95464325E+00 1.53613985E+00 6.41424954E-01 6.41424954E-01 7.79003334E+00 -7.57501030E+00 -9.43915129E-01 1.08841801E+01 -1.03484440E+01 -2.00809741E+00 6.43429422E+00 -7.50940990E+00 -7.50940990E+00 4.95464325E+00 1.68009603E+00 8.32759082E-01 8.32759082E-01 -6.57825053E-01 1.82222998E+00 1.82222998E+00 1.82222998E+00 1.82222998E+00 1.82222998E+00 1.82222998E+00 -6.96274090E+00 -3.18343592E+00 1.40876598E+01 -1.46780624E+01 -3.81392741E+00 -1.46780624E+01 4.88539886E+00 2.45272160E+00 1.77485204E+00 1.77485204E+00 1.39218366E+00 %FLAG MASS %FORMAT(5E16.8) 1.40066996E+01 1.20109997E+01 1.20109997E+01 1.59994001E+01 1.20109997E+01 1.20109997E+01 1.59994001E+01 1.59994001E+01 1.00790000E+00 1.00790000E+00 1.00790000E+00 1.00790000E+00 1.00790000E+00 1.00790000E+00 1.40066996E+01 1.20109997E+01 1.20109997E+01 1.59994001E+01 1.20109997E+01 1.59994001E+01 1.00790000E+00 1.00790000E+00 1.00790000E+00 1.00790000E+00 1.00790000E+00 1.40066996E+01 1.20109997E+01 1.20109997E+01 1.59994001E+01 1.20109997E+01 1.20109997E+01 1.20109997E+01 1.20109997E+01 1.00790000E+00 1.00790000E+00 1.00790000E+00 1.00790000E+00 1.00790000E+00 1.00790000E+00 1.00790000E+00 1.00790000E+00 1.00790000E+00 1.00790000E+00 1.00790000E+00 1.40066996E+01 1.20109997E+01 1.20109997E+01 1.59994001E+01 1.20109997E+01 1.59994001E+01 1.00790000E+00 1.00790000E+00 1.00790000E+00 1.00790000E+00 1.00790000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 4 2 3 4 4 5 5 5 6 7 7 1 2 3 4 2 8 5 9 9 9 10 1 2 3 4 2 2 2 2 5 9 7 7 7 7 7 7 7 7 7 1 2 3 4 2 4 5 9 7 7 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 15 15 5 10 5 3 2 3 2 1 3 1 1 10 12 13 5 7 4 1 3 2 1 1 10 14 13 5 15 12 10 9 1 3 2 1 6 2 1 1 2 1 1 10 9 8 3 6 1 1 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 2 3 5 8 12 17 23 30 38 47 4 5 6 9 13 18 24 31 39 48 7 8 9 10 14 19 25 32 40 49 11 12 13 14 15 20 26 33 41 50 16 17 18 19 20 21 27 34 42 51 22 23 24 25 26 27 28 35 43 52 29 30 31 32 33 34 35 36 44 53 37 38 39 40 41 42 43 44 45 54 46 47 48 49 50 51 52 53 54 55 %FLAG RESIDUE_LABEL %FORMAT(20a4) ASP SER LEU ALA %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 15 26 45 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.34000000E+02 6.56000000E+02 3.17000000E+02 3.10000000E+02 3.40000000E+02 5.70000000E+02 4.90000000E+02 3.67000000E+02 5.53000000E+02 3.37000000E+02 3.20000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.00999999E+00 1.25000000E+00 1.52199996E+00 1.52600002E+00 1.09000003E+00 1.22899997E+00 1.33500004E+00 1.47099996E+00 9.59999979E-01 1.44900000E+00 1.40999997E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 5.00000000E+01 3.50000000E+01 8.00000000E+01 7.00000000E+01 6.30000000E+01 8.00000000E+01 8.00000000E+01 8.00000000E+01 5.00000000E+01 3.00000000E+01 7.00000000E+01 5.50000000E+01 6.30000000E+01 8.00000000E+01 3.00000000E+01 4.00000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.91113555E+00 1.91113555E+00 2.19911480E+00 2.04203534E+00 1.93906081E+00 1.94080615E+00 2.10137653E+00 2.14500976E+00 2.12755632E+00 2.09439516E+00 2.03505397E+00 1.89368224E+00 1.92160749E+00 1.91462624E+00 2.06018662E+00 1.91113555E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555561E-01 0.00000000E+00 2.50000000E+00 2.50000000E+00 2.00000000E+00 1.00000001E-01 7.00000003E-02 2.00000003E-01 5.00000000E-01 1.50000006E-01 5.29999971E-01 0.00000000E+00 4.00000006E-01 1.35000002E+00 7.50000000E-01 1.66666672E-01 1.05000000E+01 1.00000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 4.00000000E+00 2.00000000E+00 2.00000000E+00 4.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 3.14159274E+00 3.14159274E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159274E+00 3.14159274E+00 3.14159274E+00 0.00000000E+00 0.00000000E+00 3.14159274E+00 3.14159274E+00 3.14159274E+00 0.00000000E+00 3.14159274E+00 3.14159274E+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 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 9.44293250E+05 9.95480438E+05 1.04308025E+06 8.82619063E+05 9.24822250E+05 8.19971688E+05 6.06829313E+05 6.47841750E+05 5.74393438E+05 3.79876406E+05 2.12601172E+03 2.56678125E+03 2.27577563E+03 1.02595239E+03 1.39982775E-01 2.01791426E+04 2.27401055E+04 2.01619727E+04 1.12780459E+04 9.14716911E+00 2.01823547E+02 8.96776953E+04 9.71708125E+04 8.61541875E+04 5.44261055E+04 1.07193649E+02 1.41077185E+03 7.51607715E+03 7.44975875E+05 7.91544188E+05 7.01803813E+05 4.71003281E+05 1.40467029E+03 1.45985498E+04 6.82786641E+04 5.81803250E+05 6.20666016E+04 6.78771406E+04 6.01816484E+04 3.69471523E+04 5.94667282E+01 8.79040894E+02 4.98586865E+03 4.66922500E+04 3.25969629E+03 0.00000000E+00 0.00000000E+00 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_BCOEF %FORMAT(5E16.8) 8.01323547E+02 7.36907410E+02 6.75612244E+02 6.53361450E+02 5.99015503E+02 5.31102844E+02 6.77220886E+02 6.26720093E+02 5.55666443E+02 5.64885986E+02 2.09604206E+01 2.06278362E+01 1.82891808E+01 1.53505287E+01 9.37598944E-02 6.45756073E+01 6.13981781E+01 5.44372330E+01 5.08951797E+01 7.57919669E-01 3.56012893E+00 1.36131729E+02 1.26919151E+02 1.12529846E+02 1.11805550E+02 2.59456372E+00 9.41257000E+00 2.17257824E+01 7.50714417E+02 6.93079956E+02 6.14502869E+02 6.29300720E+02 1.79702263E+01 5.79323578E+01 1.25287819E+02 6.99746826E+02 1.13252060E+02 1.06076942E+02 9.40505981E+01 9.21192169E+01 1.93248820E+00 7.42992401E+00 1.76949863E+01 1.03606918E+02 1.43076525E+01 0.00000000E+00 0.00000000E+00 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 BONDS_INC_HYDROGEN %FORMAT(10I8) 24 0 1 12 36 5 12 39 5 3 33 5 0 27 1 0 30 1 66 54 5 69 54 5 72 57 9 75 99 1 78 102 5 87 105 5 87 108 5 90 111 5 93 114 5 93 117 5 93 120 5 96 123 5 96 126 5 96 129 5 132 150 1 135 153 5 144 156 5 144 159 5 144 162 5 42 60 1 45 63 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 21 15 2 18 15 2 15 12 3 12 3 4 9 6 6 6 3 3 6 42 7 3 0 8 75 78 10 75 48 7 78 81 3 78 87 4 81 84 6 81 132 7 87 90 4 90 93 4 90 96 4 132 135 10 135 138 3 135 144 4 138 141 2 138 147 2 42 45 10 45 48 3 45 54 4 48 51 6 54 57 11 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 24 0 3 1 24 0 27 2 24 0 30 2 15 12 36 1 15 12 39 1 12 3 33 1 6 3 33 1 6 42 60 10 3 12 36 1 3 12 39 1 3 0 27 1 3 0 30 1 0 3 33 1 66 54 69 2 66 54 45 1 66 54 57 1 69 54 45 1 69 54 57 1 72 57 54 12 75 78 102 1 78 75 99 15 78 87 105 1 78 87 108 1 81 78 102 1 81 132 150 10 87 78 102 1 87 90 111 1 90 87 105 1 90 87 108 1 90 93 114 1 90 93 117 1 90 93 120 1 90 96 123 1 90 96 126 1 90 96 129 1 93 90 111 1 96 90 111 1 99 75 48 10 105 87 108 2 114 93 117 2 114 93 120 2 117 93 120 2 123 96 126 2 123 96 129 2 126 96 129 2 132 135 153 1 135 132 150 15 135 144 156 1 135 144 159 1 135 144 162 1 138 135 153 1 144 135 153 1 156 144 159 2 156 144 162 2 159 144 162 2 27 0 30 2 36 12 39 2 42 45 63 1 45 42 60 15 48 45 63 1 54 45 63 1 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 21 15 18 3 21 15 12 4 18 15 12 4 15 12 3 5 12 3 6 5 12 3 0 6 9 6 3 7 9 6 42 8 6 3 0 6 6 42 45 9 3 6 42 11 75 78 81 13 75 78 87 14 75 48 45 11 75 48 51 8 78 75 48 9 78 81 84 7 78 81 132 11 78 87 90 16 81 78 87 5 81 132 135 9 84 81 132 8 87 90 93 16 87 90 96 16 93 90 96 16 132 135 138 13 132 135 144 14 135 138 141 4 135 138 147 4 138 135 144 5 141 138 147 3 42 45 48 13 42 45 54 14 45 48 51 7 45 54 57 1 48 45 54 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 24 0 3 12 1 27 0 3 12 1 30 0 3 12 1 24 0 3 6 1 27 0 3 6 1 30 0 3 6 1 33 3 0 24 1 33 3 0 27 1 33 3 0 30 1 33 3 6 9 2 60 42 6 9 4 60 42 -6 9 5 42 6 3 33 2 60 42 6 3 3 33 3 12 15 1 36 12 3 6 1 36 12 3 0 1 36 12 3 33 1 39 12 3 6 1 39 12 3 0 1 39 12 3 33 1 36 12 15 21 2 39 12 15 21 2 36 12 15 18 2 39 12 15 18 2 63 45 42 6 12 60 42 45 48 12 60 42 45 54 12 60 42 45 63 12 66 54 45 42 1 69 54 45 42 1 66 54 45 48 1 69 54 45 48 1 63 45 48 75 2 63 45 48 51 2 63 45 54 66 1 63 45 54 69 1 63 45 54 57 1 72 57 54 66 16 72 57 54 69 16 72 57 54 45 16 99 75 78 81 12 99 75 78 87 12 99 75 78 102 12 48 75 78 102 12 45 48 75 99 3 51 48 75 99 4 51 48 -75 99 5 105 87 78 75 1 108 87 78 75 1 105 87 78 81 1 108 87 78 81 1 102 78 81 84 2 102 78 81 132 2 102 78 87 90 1 102 78 87 105 1 102 78 87 108 1 150 132 81 78 3 150 132 81 84 4 150 132 -81 84 5 111 90 87 78 1 105 87 90 93 1 105 87 90 96 1 105 87 90 111 1 108 87 90 93 1 108 87 90 96 1 108 87 90 111 1 114 93 90 87 1 117 93 90 87 1 120 93 90 87 1 123 96 90 87 1 126 96 90 87 1 129 96 90 87 1 96 90 93 114 1 96 90 93 117 1 96 90 93 120 1 123 96 90 93 1 126 96 90 93 1 129 96 90 93 1 111 90 93 114 1 111 90 93 117 1 111 90 93 120 1 111 90 96 123 1 111 90 96 126 1 111 90 96 129 1 153 135 132 81 12 150 132 135 138 12 150 132 135 144 12 150 132 135 153 12 156 144 135 132 1 159 144 135 132 1 162 144 135 132 1 156 144 135 138 1 159 144 135 138 1 162 144 135 138 1 153 135 138 141 2 153 135 138 147 2 153 135 144 156 1 153 135 144 159 1 153 135 144 162 1 6 45 -42 -60 18 48 78 -75 -99 18 81 135 -132 -150 18 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 12 3 6 9 2 0 3 6 9 2 45 42 6 9 3 42 6 3 12 6 42 6 -3 12 7 42 6 3 0 2 45 42 6 3 3 6 3 12 15 1 0 3 12 15 1 3 12 15 21 2 3 12 15 18 2 48 45 42 6 8 54 45 42 6 9 54 45 -42 6 10 54 45 -42 6 11 75 48 45 42 13 75 48 -45 42 14 75 48 -45 42 15 51 48 45 42 2 57 54 45 42 1 54 45 48 75 6 54 45 -48 75 7 54 45 48 51 2 57 54 45 48 1 48 75 78 81 8 48 75 78 87 9 48 75 -78 87 10 48 75 -78 87 11 45 48 75 78 3 51 48 75 78 3 84 81 78 75 2 132 81 78 75 13 132 81 -78 75 14 132 81 -78 75 15 90 87 78 75 1 87 78 81 84 2 87 78 81 132 6 87 78 -81 132 7 90 87 78 81 1 135 132 81 78 3 135 132 81 84 3 93 90 87 78 1 96 90 87 78 1 138 135 132 81 8 144 135 132 81 9 144 135 -132 81 10 144 135 -132 81 11 141 138 135 132 2 147 138 135 132 2 144 135 138 141 2 144 135 138 147 2 3 42 -6 -9 17 12 18 -15 -21 17 45 75 -48 -51 17 78 132 -81 -84 17 135 147 -138 -141 17 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 9 10 11 12 13 14 15 3 4 5 6 7 8 9 10 11 12 13 14 15 16 21 4 5 6 9 10 11 12 13 14 15 16 17 19 21 22 5 12 15 16 21 6 7 8 9 10 11 12 13 14 15 7 8 12 13 14 8 13 14 13 14 10 11 12 11 12 12 13 14 15 14 0 16 17 18 19 20 21 22 23 24 26 17 18 19 20 21 22 23 24 25 26 27 34 18 19 20 21 22 23 24 26 27 28 30 34 35 19 22 26 27 34 20 21 22 23 24 25 26 22 23 24 25 22 23 24 26 24 25 25 0 27 28 29 30 31 34 35 36 37 45 28 29 30 31 32 33 34 35 36 37 38 45 46 51 29 30 31 34 35 36 37 45 46 47 49 51 52 30 35 45 46 51 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 33 35 36 37 38 39 40 41 42 43 44 33 36 37 38 39 40 41 42 43 44 36 37 38 39 40 41 42 43 44 35 36 37 45 37 38 38 39 40 41 42 43 44 40 41 41 0 43 44 44 0 46 47 48 49 50 51 52 53 54 55 47 48 49 50 51 52 53 54 55 48 49 50 51 52 53 54 55 49 50 52 50 51 52 53 54 55 52 52 53 54 55 54 55 55 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 CT C O CT C O2 O2 H H H HP HC HC N CT C O CT OH H H1 H1 H1 HO N CT C O CT CT CT CT H H1 HC HC HC HC HC HC HC HC HC N CT C O2 CT O2 H H1 HC HC HC %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) M M M M M M M M M M M M M M M M M M M M M M M M M M M M M M M M M M M M M M M M M M M M M M M M M M M M M M M %FLAG JOIN_ARRAY %FORMAT(10I8) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 %FLAG IROTAT %FORMAT(10I8) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 %FLAG RADII %FORMAT(5E16.8) 1.39999998E+00 1.54799998E+00 1.54799998E+00 1.34800005E+00 1.54799998E+00 1.54799998E+00 1.34800005E+00 1.34800005E+00 1.10000002E+00 1.10000002E+00 1.10000002E+00 1.10000002E+00 1.10000002E+00 1.10000002E+00 1.39999998E+00 1.54799998E+00 1.54799998E+00 1.34800005E+00 1.54799998E+00 1.34800005E+00 1.10000002E+00 1.10000002E+00 1.10000002E+00 1.10000002E+00 1.10000002E+00 1.39999998E+00 1.54799998E+00 1.54799998E+00 1.34800005E+00 1.54799998E+00 1.54799998E+00 1.54799998E+00 1.54799998E+00 1.10000002E+00 1.10000002E+00 1.10000002E+00 1.10000002E+00 1.10000002E+00 1.10000002E+00 1.10000002E+00 1.10000002E+00 1.10000002E+00 1.10000002E+00 1.10000002E+00 1.39999998E+00 1.54799998E+00 1.54799998E+00 1.34800005E+00 1.54799998E+00 1.34800005E+00 1.10000002E+00 1.10000002E+00 1.10000002E+00 1.10000002E+00 1.10000002E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01 7.50000000E-01