%VERSION VERSION_STAMP = V0001.000 DATE = 08/14/07 10:21:44 %FLAG TITLE %FORMAT(20a4) NGLU %FLAG POINTERS %FORMAT(10I8) 206 14 103 104 234 140 426 335 0 0 1124 13 104 140 335 27 52 35 22 0 0 0 0 0 0 0 0 0 20 0 0 %FLAG ATOM_NAME %FORMAT(20a4) N H1 H2 H3 CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ HZ CE2 HE2 CD2 HD2 C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB CG2 HG21 HG22HG23OG1 HG1 C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG ND1 CE1 HE1 NE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 OG HG C O OXT %FLAG CHARGE %FORMAT(5E16.8) 3.09779100E-02 4.35695193E+00 4.35695193E+00 4.35695193E+00 1.07147124E+00 2.19032046E+00 1.65640707E+00 -4.22757360E-01 -4.22757360E-01 -4.30046280E-01 -5.74002450E-01 -5.74002450E-01 1.47363740E+01 -1.49222415E+01 -1.49222415E+01 1.02427548E+01 -1.07311125E+01 -7.57501011E+00 4.95464337E+00 -4.37335200E-02 1.78214094E+00 -6.25024890E-01 5.37557850E-01 5.37557850E-01 2.15023140E-01 -2.28872088E+00 2.42356590E+00 -3.10507992E+00 2.60578890E+00 -1.95343056E+00 2.36343231E+00 -3.10507992E+00 2.60578890E+00 -2.28872088E+00 2.42356590E+00 1.08841798E+01 -1.03484442E+01 -7.57501011E+00 4.95464337E+00 -1.08787131E+00 1.58351787E+00 2.37436569E+00 3.40757010E-01 -5.83842492E+00 1.60720686E+00 1.60720686E+00 1.60720686E+00 -7.83558900E-01 4.30046280E-01 4.30046280E-01 -1.20267180E+00 3.38934780E-01 3.38934780E-01 3.38934780E-01 1.08841798E+01 -1.03484442E+01 -7.57501011E+00 4.95464337E+00 -4.53735270E-01 1.53613989E+00 3.85766091E+00 6.41424960E-01 6.41424960E-01 -1.19283176E+01 7.79003325E+00 1.08841798E+01 -1.03484442E+01 -9.40817349E+00 5.35006728E+00 7.23425310E-01 2.01356415E+00 1.02044880E+00 -3.15245790E-01 -3.15245790E-01 2.47823280E-01 -7.74447750E-01 -7.74447750E-01 1.46762404E+01 -1.49204192E+01 -1.49204192E+01 9.77808618E+00 -1.06035564E+01 -7.57501011E+00 4.95464337E+00 6.14091510E-01 1.49969529E+00 -3.32556975E+00 1.09880469E+00 1.09880469E+00 1.09880469E+00 1.08841798E+01 -1.03484442E+01 -7.57501011E+00 4.95464337E+00 -7.08847470E-01 1.83498561E+00 6.65842842E+00 7.83558900E-02 -4.44259674E+00 1.16987166E+00 1.16987166E+00 1.16987166E+00 -1.23200970E+01 7.47478746E+00 1.08841798E+01 -1.03484442E+01 -7.57501011E+00 4.95464337E+00 -1.08787131E+00 1.58351787E+00 2.37436569E+00 3.40757010E-01 -5.83842492E+00 1.60720686E+00 1.60720686E+00 1.60720686E+00 -7.83558900E-01 4.30046280E-01 4.30046280E-01 -1.20267180E+00 3.38934780E-01 3.38934780E-01 3.38934780E-01 1.08841798E+01 -1.03484442E+01 -7.57501011E+00 4.95464337E+00 -4.31868510E-01 1.60356240E+00 6.23202660E-01 4.39157430E-01 4.39157430E-01 3.28001400E-02 8.01781200E-01 8.01781200E-01 -4.98744351E+00 -9.76715280E-01 1.24640532E+00 1.24640532E+00 1.24640532E+00 1.08841798E+01 -1.03484442E+01 -7.57501011E+00 4.95464337E+00 -1.59445125E+00 1.76574087E+00 5.43935655E+00 -5.41202310E-01 -5.81655816E+00 1.44138393E+00 1.44138393E+00 1.44138393E+00 -5.81655816E+00 1.44138393E+00 1.44138393E+00 1.44138393E+00 1.08841798E+01 -1.03484442E+01 -7.57501011E+00 4.95464337E+00 -9.43915140E-01 1.68009606E+00 -2.00809746E+00 8.32759110E-01 8.32759110E-01 6.43429413E+00 -6.57825030E-01 -7.50940983E+00 1.82223000E+00 1.82223000E+00 1.82223000E+00 -7.50940983E+00 1.82223000E+00 1.82223000E+00 1.82223000E+00 1.08841798E+01 -1.03484442E+01 -7.57501011E+00 4.95464337E+00 -1.05871563E+00 2.47823280E+00 -1.34845020E-01 6.68758410E-01 6.68758410E-01 3.40392564E+00 -9.89835336E+00 2.97934605E+00 2.61490005E+00 -5.09313285E+00 6.08442597E+00 -4.02166161E+00 3.39299226E+00 1.08841798E+01 -1.03484442E+01 -6.96274083E+00 4.88539863E+00 -4.96011006E+00 2.37618792E+00 2.04636429E+00 1.48147299E+00 1.48147299E+00 -1.18700062E+01 8.15265702E+00 1.47837520E+01 -1.48183744E+01 -1.48183744E+01 %FLAG MASS %FORMAT(5E16.8) 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+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 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+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 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 3.20600000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.60000000E+01 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 3 4 3 5 5 3 5 5 6 7 7 6 7 1 2 3 8 3 5 5 6 6 9 6 9 6 9 6 9 6 9 6 7 1 2 3 8 3 5 3 5 5 5 3 5 5 3 5 5 5 6 7 1 2 3 8 3 8 8 10 11 6 7 1 2 3 8 3 5 5 3 5 5 6 7 7 6 7 1 2 3 8 3 5 5 5 6 7 1 2 3 8 3 8 3 5 5 5 10 11 6 7 1 2 3 8 3 5 3 5 5 5 3 5 5 3 5 5 5 6 7 1 2 3 8 3 5 5 3 8 8 12 3 8 8 8 6 7 1 2 3 8 3 5 3 5 5 5 3 5 5 5 6 7 1 2 3 8 3 5 5 3 5 3 5 5 5 3 5 5 5 6 7 1 2 3 8 3 5 5 6 1 6 13 1 2 6 14 6 7 1 2 3 8 3 8 8 10 11 6 7 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 6 5 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 12 7 12 5 4 10 8 4 6 3 5 3 3 2 1 1 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 10 4 13 7 10 6 5 8 3 2 4 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 12 7 11 5 4 8 6 5 3 3 2 1 1 7 3 10 4 9 7 7 4 3 2 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 67 79 92 2 3 5 8 12 17 23 30 38 47 57 68 80 93 4 5 6 9 13 18 24 31 39 48 58 69 81 94 7 8 9 10 14 19 25 32 40 49 59 70 82 95 11 12 13 14 15 20 26 33 41 50 60 71 83 96 16 17 18 19 20 21 27 34 42 51 61 72 84 97 22 23 24 25 26 27 28 35 43 52 62 73 85 98 29 30 31 32 33 34 35 36 44 53 63 74 86 99 37 38 39 40 41 42 43 44 45 54 64 75 87 100 46 47 48 49 50 51 52 53 54 55 65 76 88 101 56 57 58 59 60 61 62 63 64 65 66 77 89 102 67 68 69 70 71 72 73 74 75 76 77 78 90 103 79 80 81 82 83 84 85 86 87 88 89 90 91 104 92 93 94 95 96 97 98 99 100 101 102 103 104 105 %FLAG RESIDUE_LABEL %FORMAT(20a4) GLU PHE ILE SER GLU ALA THR ILE MET VAL LEU HIE SER %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 18 38 57 68 83 93 107 126 143 159 178 195 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.70000000E+02 4.90000000E+02 6.56000000E+02 3.40000000E+02 3.17000000E+02 3.10000000E+02 3.40000000E+02 4.34000000E+02 3.67000000E+02 3.67000000E+02 4.69000000E+02 3.17000000E+02 3.40000000E+02 4.34000000E+02 3.37000000E+02 5.53000000E+02 3.20000000E+02 2.27000000E+02 3.67000000E+02 4.34000000E+02 4.27000000E+02 3.67000000E+02 4.77000000E+02 4.88000000E+02 4.10000000E+02 5.18000000E+02 3.17000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.22900000E+00 1.33500000E+00 1.25000000E+00 1.09000000E+00 1.52200000E+00 1.52600000E+00 1.09000000E+00 1.01000000E+00 1.47100000E+00 1.08000000E+00 1.40000000E+00 1.51000000E+00 1.09000000E+00 1.01000000E+00 1.44900000E+00 9.60000000E-01 1.41000000E+00 1.81000000E+00 1.08000000E+00 1.01000000E+00 1.38100000E+00 1.08000000E+00 1.34300000E+00 1.33500000E+00 1.39400000E+00 1.37100000E+00 1.50400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 5.00000000E+01 3.50000000E+01 7.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 8.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01 5.00000000E+01 3.50000000E+01 5.50000000E+01 5.00000000E+01 5.00000000E+01 6.20000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14501057E+00 2.09439600E+00 2.12755727E+00 2.19911580E+00 1.91113635E+00 1.91113635E+00 2.04203610E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.94080696E+00 1.94080696E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 1.98967620E+00 2.06018753E+00 1.91113635E+00 1.91462701E+00 1.92160833E+00 1.91113635E+00 1.91113635E+00 1.89368305E+00 1.91113635E+00 1.91113635E+00 1.72613137E+00 2.00189351E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.04203610E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.09439600E+00 2.09439600E+00 1.97396823E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E+00 2.50000000E+00 0.00000000E+00 2.00000000E+00 4.00000000E-01 0.00000000E+00 0.00000000E+00 2.70000000E-01 4.20000000E-01 1.55555556E-01 1.50000000E-01 2.00000000E-01 2.00000000E-01 1.60000000E-01 3.62500000E+00 8.00000000E-01 8.00000000E-02 4.50000000E-01 1.58000000E+00 5.50000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.66666667E-01 2.50000000E-01 0.00000000E+00 3.33333333E-01 1.50000000E+00 2.32500000E+00 2.40000000E+00 5.37500000E+00 5.00000000E+00 1.05000000E+01 1.10000000E+00 1.00000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+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 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+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 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 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 2.01791425E+04 9.14716912E+00 2.27401052E+04 2.01823541E+02 8.96776989E+04 1.07193646E+02 9.71708117E+04 1.41077189E+03 7.51607703E+03 8.82619071E+05 2.27577561E+03 9.24822270E+05 2.01619733E+04 8.61541883E+04 8.19971662E+05 6.06829342E+05 1.02595236E+03 6.47841731E+05 1.12780457E+04 5.44261042E+04 5.74393458E+05 3.79876399E+05 6.20665997E+04 5.94667300E+01 6.78771368E+04 8.79040886E+02 4.98586848E+03 6.01816484E+04 3.69471530E+04 3.25969625E+03 7.91627154E+04 8.90987508E+01 8.59947003E+04 1.21014911E+03 6.55825601E+03 7.62451550E+04 4.77908183E+04 4.33325458E+03 5.71629601E+03 7.44975864E+05 1.40467023E+03 7.91544157E+05 1.45985502E+04 6.82786631E+04 7.01803794E+05 4.71003287E+05 4.66922514E+04 6.00750218E+04 5.81803229E+05 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 0.00000000E+00 2.01562190E+06 5.97860700E+03 2.09861767E+06 4.93469320E+04 2.02461849E+05 1.86068943E+06 1.32911052E+06 1.42791446E+05 1.79647996E+05 1.61587928E+06 0.00000000E+00 4.19430400E+06 5.46147253E+04 4.90239937E+01 5.98885646E+04 7.50063100E+02 4.33325458E+03 5.30987710E+04 3.23283631E+04 2.82099197E+03 3.76169105E+03 4.09427581E+04 0.00000000E+00 1.26338489E+05 2.43828624E+03 6.58473870E+04 6.63368273E+01 7.18621074E+04 9.55000044E+02 5.34045360E+03 6.37148278E+04 3.93690817E+04 3.50301067E+03 4.64559155E+03 4.96707306E+04 0.00000000E+00 1.50848032E+05 3.03448006E+03 3.76169105E+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 6.45756063E+01 7.57919667E-01 6.13981767E+01 3.56012899E+00 1.36131731E+02 2.59456373E+00 1.26919150E+02 9.41257003E+00 2.17257828E+01 6.53361429E+02 1.82891803E+01 5.99015525E+02 5.44372326E+01 1.12529845E+02 5.31102864E+02 6.77220874E+02 1.53505284E+01 6.26720080E+02 5.08951803E+01 1.11805549E+02 5.55666448E+02 5.64885984E+02 1.13252061E+02 1.93248820E+00 1.06076943E+02 7.42992380E+00 1.76949863E+01 9.40505980E+01 9.21192136E+01 1.43076527E+01 1.26451907E+02 2.33864085E+00 1.18043746E+02 8.61880722E+00 2.00642027E+01 1.04660679E+02 1.03580945E+02 1.63092814E+01 1.85196588E+01 7.50714425E+02 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609 615 3 582 588 594 603 10 582 588 609 612 3 582 588 609 615 3 12 51 -45 -48 33 27 39 -36 -42 33 57 111 -105 -108 33 75 99 -72 -63 34 117 168 -162 -165 33 174 201 -195 -198 33 207 246 -240 -243 33 222 234 -231 -237 33 252 276 -270 -273 33 282 318 -312 -315 33 324 375 -369 -372 33 381 426 -420 -423 33 432 474 -468 -471 33 480 531 -525 -528 33 537 582 -576 -579 33 543 570 -552 -555 34 588 612 -609 -615 33 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 16 17 18 3 4 5 6 7 16 4 5 6 7 16 5 6 7 16 6 7 8 9 10 11 12 13 16 17 18 19 20 7 8 9 10 16 17 18 8 9 10 11 12 13 14 15 16 17 18 9 10 11 12 13 16 10 11 12 13 16 11 12 13 14 15 16 12 13 14 15 13 14 15 14 15 15 0 17 18 19 20 21 22 36 18 19 20 19 20 21 22 23 24 25 36 37 38 20 21 22 36 21 22 23 24 25 26 34 36 37 38 39 40 22 23 24 25 36 37 38 23 24 25 26 27 28 32 34 35 36 37 38 24 25 26 34 36 25 26 34 36 26 27 28 29 30 32 33 34 35 36 27 28 29 30 31 32 34 35 28 29 30 34 29 30 31 32 33 34 30 31 32 31 32 33 34 35 32 33 34 33 34 35 34 35 35 0 37 38 39 40 41 42 55 38 39 40 39 40 41 42 43 44 48 55 56 57 40 41 42 55 41 42 43 44 45 46 47 48 49 50 51 55 56 57 58 59 42 43 44 48 55 56 57 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 44 45 46 47 48 49 50 51 55 45 46 47 48 49 50 51 55 46 47 48 47 48 48 49 50 51 52 53 54 55 50 51 52 53 54 51 52 53 54 52 53 54 53 54 54 0 56 57 58 59 60 61 66 57 58 59 58 59 60 61 62 63 64 66 67 68 59 60 61 66 60 61 62 63 64 65 66 67 68 69 70 61 62 63 64 66 67 68 62 63 64 65 66 67 68 63 64 65 66 64 65 66 65 66 0 67 68 69 70 71 72 81 68 69 70 69 70 71 72 73 74 75 81 82 83 70 71 72 81 71 72 73 74 75 76 77 78 81 82 83 84 85 72 73 74 75 81 82 83 73 74 75 76 77 78 79 80 81 82 83 74 75 76 77 78 81 75 76 77 78 81 76 77 78 79 80 81 77 78 79 80 78 79 80 79 80 80 0 82 83 84 85 86 87 91 83 84 85 84 85 86 87 88 89 90 91 92 93 85 86 87 91 86 87 88 89 90 91 92 93 94 95 87 88 89 90 91 92 93 88 89 90 91 92 93 89 90 91 90 91 91 92 93 94 95 96 97 105 93 94 95 94 95 96 97 98 99 103 105 106 107 95 96 97 105 96 97 98 99 100 101 102 103 104 105 106 107 108 109 97 98 99 103 105 106 107 98 99 100 101 102 103 104 105 106 107 99 100 101 102 103 104 105 100 101 102 103 104 105 101 102 103 102 103 103 104 105 0 106 107 108 109 110 111 124 107 108 109 108 109 110 111 112 113 117 124 125 126 109 110 111 124 110 111 112 113 114 115 116 117 118 119 120 124 125 126 127 128 111 112 113 117 124 125 126 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 113 114 115 116 117 118 119 120 124 114 115 116 117 118 119 120 124 115 116 117 116 117 117 118 119 120 121 122 123 124 119 120 121 122 123 120 121 122 123 121 122 123 122 123 123 0 125 126 127 128 129 130 141 126 127 128 127 128 129 130 131 132 133 141 142 143 128 129 130 141 129 130 131 132 133 134 135 136 141 142 143 144 145 130 131 132 133 141 142 143 131 132 133 134 135 136 137 141 142 143 132 133 134 135 136 141 133 134 135 136 141 134 135 136 137 138 139 140 141 135 136 137 136 137 137 138 139 140 138 139 140 139 140 140 0 142 143 144 145 146 147 157 143 144 145 144 145 146 147 148 149 153 157 158 159 145 146 147 157 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 147 148 149 153 157 158 159 148 149 150 151 152 153 154 155 156 157 158 159 149 150 151 152 153 154 155 156 157 150 151 152 153 154 155 156 157 151 152 153 152 153 153 154 155 156 157 155 156 156 0 158 159 160 161 162 163 176 159 160 161 160 161 162 163 164 165 166 176 177 178 161 162 163 176 162 163 164 165 166 167 168 172 176 177 178 179 180 163 164 165 166 176 177 178 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 165 166 167 168 172 176 166 167 168 172 176 167 168 169 170 171 172 173 174 175 176 168 169 170 171 172 173 174 175 169 170 171 172 173 174 175 170 171 172 171 172 172 173 174 175 174 175 175 0 177 178 179 180 181 182 193 178 179 180 179 180 181 182 183 184 185 193 194 195 180 181 182 193 181 182 183 184 185 186 191 193 194 195 196 197 182 183 184 185 193 194 195 183 184 185 186 187 189 191 192 193 194 195 184 185 186 191 193 185 186 191 193 186 187 188 189 190 191 192 193 187 188 189 190 191 192 188 189 190 191 192 189 190 191 190 191 192 191 192 192 0 194 195 196 197 198 199 204 195 196 197 196 197 198 199 200 201 202 204 205 206 197 198 199 204 198 199 200 201 202 203 204 205 206 199 200 201 202 204 205 206 200 201 202 203 204 205 206 201 202 203 204 202 203 204 203 204 0 205 206 206 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 H H H CT HP CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC HC C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CT H1 CT H1 H1 OH HO C O2 O2 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA M E M E 3 E E B B E B E B E S E S E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E 3 E E S E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E E M E M E M E 3 E 3 E E E S E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E 3 E E 3 E E S 3 E E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E B E S E B E B E M E BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA %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 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 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 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 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 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 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 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 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 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 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 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+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 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.50000000E+00 8.00000000E-01 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.50000000E+00 8.00000000E-01 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+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 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.80000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.55000000E+00 1.70000000E+00 1.30000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.50000000E+00 8.00000000E-01 1.70000000E+00 1.50000000E+00 1.50000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-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 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-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 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-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 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-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 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 9.60000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 7.90000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01