# HG changeset patch # User chemteam # Date 1638266479 0 # Node ID 30120022aa5c28bd386706283bf27ce8caa9294f # Parent 5a97cb53a45606749ad4fbb0fd95eb294095ee08 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f6acbf6f5875904c5b0c69445da0bf44932611c6" diff -r 5a97cb53a456 -r 30120022aa5c test-data/cid1.inpcrd --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/cid1.inpcrd Tue Nov 30 10:01:19 2021 +0000 @@ -0,0 +1,23 @@ +default_name + 42 + 413.7160000 -23.8940000 73.9880000 413.0110000 -23.1360000 73.0600000 + 410.4130000 -22.8270000 77.7640000 413.0830000 -24.9950000 74.5420000 + 411.1680000 -24.6150000 73.3300000 412.1350000 -21.4560000 78.2360000 + 411.7120000 -23.4970000 72.7190000 411.3590000 -22.4680000 78.7560000 + 410.6390000 -22.0230000 76.6690000 409.9160000 -22.0060000 75.3710000 + 410.3560000 -20.6120000 70.7060000 411.2760000 -21.2970000 69.7140000 + 410.9200000 -22.6950000 71.7140000 410.7700000 -21.2020000 72.0480000 + 411.0860000 -23.8010000 69.4340000 409.7500000 -20.9270000 73.1430000 + 411.8220000 -25.3760000 74.2360000 411.6890000 -21.1940000 76.9670000 + 410.3570000 -21.0800000 74.4240000 411.5380000 -22.6710000 70.3070000 + 408.9730000 -22.7740000 75.2000000 411.4870000 -23.1760000 80.2920000 + 414.7300000 -23.6320000 74.2690000 413.4810000 -22.2670000 72.6080000 + 409.6480000 -23.5890000 77.8390000 413.5900000 -25.6180000 75.2710000 + 410.1590000 -24.9450000 73.1040000 412.9630000 -20.8980000 78.6520000 + 410.4620000 -19.5230000 70.6760000 409.3110000 -20.8540000 70.4760000 + 410.8360000 -21.3960000 68.7180000 412.2480000 -20.7980000 69.6480000 + 409.9150000 -23.1650000 71.6000000 411.7370000 -20.7780000 72.3500000 + 410.0030000 -23.7210000 69.3180000 411.5930000 -23.7040000 68.4720000 + 411.3590000 -24.7350000 69.9290000 408.9340000 -21.6350000 73.0500000 + 409.3820000 -19.9130000 73.0430000 412.0760000 -20.4940000 76.3480000 + 411.1120000 -20.4360000 74.6780000 412.5590000 -22.7580000 70.4090000 diff -r 5a97cb53a456 -r 30120022aa5c test-data/cid1.prmtop --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/cid1.prmtop Tue Nov 30 10:01:19 2021 +0000 @@ -0,0 +1,402 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 11/24/21 10:22:01 +%FLAG TITLE +%FORMAT(20a4) +default_name +%FLAG POINTERS +%FORMAT(10I8) + 42 11 20 24 46 33 89 56 0 0 + 240 1 24 33 56 23 41 20 17 0 + 0 0 0 0 0 0 0 0 42 0 + 0 +%FLAG ATOM_NAME +%FORMAT(20a4) +C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 N17 N18 N19 N20 +O21 CL22H23 H24 H25 H26 H27 H28 H29 H30 H31 H32 H33 H34 H35 H36 H37 H38 H39 H40 +H41 H42 +%FLAG CHARGE +%FORMAT(5E16.8) + -4.30592949E+00 -1.43956170E+00 -1.23911640E+00 8.03967876E+00 7.94856726E+00 + -1.60902909E+00 -5.47762338E+00 -1.52338428E+00 -4.18930677E+00 1.31874785E+01 + -1.81129662E+00 1.98258624E+00 3.58614864E+00 -1.83498561E+00 1.45960623E+00 + 1.80400770E+00 -1.16804943E+01 -2.82627873E+00 -1.06946679E+01 -1.25260090E+01 + -1.19556510E+01 -3.71734920E-01 3.07956870E+00 2.51467740E+00 3.29823630E+00 + 9.49381830E-01 7.12491930E-01 3.55334850E+00 1.61631801E+00 1.61631801E+00 + 1.88965251E+00 1.88965251E+00 2.61854451E+00 1.88965251E+00 2.01114058E+00 + 2.01114058E+00 2.01114058E+00 1.27009431E+00 1.27009431E+00 5.51589021E+00 + 5.87669175E+00 8.14172364E+00 +%FLAG ATOMIC_NUMBER +%FORMAT(10I8) + 6 6 6 6 6 6 6 6 6 6 + 6 6 6 6 6 6 7 7 7 7 + 8 17 1 1 1 1 1 1 1 1 + 1 1 1 1 1 1 1 1 1 1 + 1 1 +%FLAG MASS +%FORMAT(5E16.8) + 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 + 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 + 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 + 1.20100000E+01 1.40100000E+01 1.40100000E+01 1.40100000E+01 1.40100000E+01 + 1.60000000E+01 3.54500000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 + 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 + 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 + 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 + 1.00800000E+00 1.00800000E+00 +%FLAG ATOM_TYPE_INDEX +%FORMAT(10I8) + 1 1 1 1 1 1 1 1 1 1 + 2 2 2 2 2 2 3 3 3 3 + 4 5 6 6 6 7 7 7 8 8 + 9 9 9 8 9 9 9 10 10 11 + 11 11 +%FLAG NUMBER_EXCLUDED_ATOMS +%FORMAT(10I8) + 9 12 11 7 9 8 14 7 10 10 + 16 15 20 14 8 10 3 6 5 10 + 1 2 2 1 1 1 1 1 4 3 + 2 1 2 2 3 2 1 2 1 1 + 1 1 +%FLAG NONBONDED_PARM_INDEX +%FORMAT(10I8) + 1 2 4 7 11 16 22 29 37 46 + 56 2 3 5 8 12 17 23 30 38 + 47 57 4 5 6 9 13 18 24 31 + 39 48 58 7 8 9 10 14 19 25 + 32 40 49 59 11 12 13 14 15 20 + 26 33 41 50 60 16 17 18 19 20 + 21 27 34 42 51 61 22 23 24 25 + 26 27 28 35 43 52 62 29 30 31 + 32 33 34 35 36 44 53 63 37 38 + 39 40 41 42 43 44 45 54 64 46 + 47 48 49 50 51 52 53 54 55 65 + 56 57 58 59 60 61 62 63 64 65 + 66 +%FLAG RESIDUE_LABEL +%FORMAT(20a4) +UNL +%FLAG RESIDUE_POINTER +%FORMAT(10I8) + 1 +%FLAG BOND_FORCE_CONSTANT +%FORMAT(5E16.8) + 3.73200000E+02 4.03200000E+02 4.08400000E+02 3.28700000E+02 3.30600000E+02 + 2.83300000E+02 3.38700000E+02 3.00900000E+02 3.30600000E+02 4.27600000E+02 + 6.37700000E+02 3.71000000E+02 4.25800000E+02 3.17500000E+02 3.21000000E+02 + 5.00900000E+02 3.52000000E+02 4.61100000E+02 4.88000000E+02 3.41500000E+02 + 4.19800000E+02 3.49100000E+02 3.45800000E+02 +%FLAG BOND_EQUIL_VALUE +%FORMAT(5E16.8) + 1.03040000E+00 1.01290000E+00 1.01000000E+00 1.46190000E+00 1.09690000E+00 + 1.51100000E+00 1.09100000E+00 1.53750000E+00 1.09690000E+00 1.37890000E+00 + 1.21830000E+00 1.46760000E+00 1.38020000E+00 1.73540000E+00 1.51560000E+00 + 1.37290000E+00 1.08170000E+00 1.39840000E+00 1.33900000E+00 1.08900000E+00 + 1.42780000E+00 1.08370000E+00 1.08600000E+00 +%FLAG ANGLE_FORCE_CONSTANT +%FORMAT(5E16.8) + 3.92000000E+01 3.92000000E+01 3.94000000E+01 4.86000000E+01 7.42000000E+01 + 4.98000000E+01 4.98000000E+01 5.19000000E+01 4.63000000E+01 4.58000000E+01 + 4.59000000E+01 6.42000000E+01 4.62000000E+01 6.59000000E+01 4.64000000E+01 + 6.29000000E+01 6.26000000E+01 6.86950000E+01 6.34000000E+01 4.83000000E+01 + 4.85000000E+01 6.91000000E+01 6.91000000E+01 4.68000000E+01 6.82000000E+01 + 4.71000000E+01 7.34000000E+01 4.73000000E+01 4.82000000E+01 6.88000000E+01 + 4.81000000E+01 6.31000000E+01 6.48000000E+01 4.66000000E+01 5.75000000E+01 + 6.85000000E+01 6.35000000E+01 6.83000000E+01 5.78000000E+01 6.51000000E+01 + 6.66000000E+01 +%FLAG ANGLE_EQUIL_VALUE +%FORMAT(5E16.8) + 1.89298492E+00 1.91549968E+00 1.87762601E+00 1.88513093E+00 2.14762857E+00 + 1.90031530E+00 2.10364625E+00 2.02510640E+00 1.91637234E+00 2.05390434E+00 + 1.92178286E+00 1.99334139E+00 1.92963685E+00 1.94796281E+00 1.91218355E+00 + 1.94621748E+00 1.91392888E+00 1.98679641E+00 2.10643878E+00 2.05163542E+00 + 2.12511381E+00 1.96698691E+00 2.16298747E+00 2.19038915E+00 1.99299233E+00 + 2.11307103E+00 1.86732857E+00 2.24239998E+00 2.09230160E+00 2.14570870E+00 + 2.10033012E+00 1.95599133E+00 1.98618554E+00 1.94517029E+00 2.15391175E+00 + 1.91811767E+00 2.10783504E+00 2.04587583E+00 2.09422147E+00 2.11795796E+00 + 2.09474507E+00 +%FLAG DIHEDRAL_FORCE_CONSTANT +%FORMAT(5E16.8) + 0.00000000E+00 1.55555556E-01 1.50000000E-01 1.70000000E+00 3.62500000E+00 + 4.00000000E+00 2.00000000E+00 2.50000000E+00 2.87500000E+00 1.60000000E-01 + 2.00000000E-01 2.50000000E-01 1.80000000E-01 5.30000000E-01 1.50000000E-01 + 5.00000000E-01 7.00000000E-01 4.80000000E+00 1.10000000E+00 1.05000000E+01 +%FLAG DIHEDRAL_PERIODICITY +%FORMAT(5E16.8) + 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 + 2.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 + 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 + 4.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 +%FLAG DIHEDRAL_PHASE +%FORMAT(5E16.8) + 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 + 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 + 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 + 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 +%FLAG SCEE_SCALE_FACTOR +%FORMAT(5E16.8) + 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 + 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 + 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 + 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00 0.00000000E+00 +%FLAG SCNB_SCALE_FACTOR +%FORMAT(5E16.8) + 2.00000000E+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 2.00000000E+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 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 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) + 8.19971662E+05 9.24822270E+05 1.04308023E+06 8.82619071E+05 9.95480466E+05 + 9.44293233E+05 5.74393458E+05 6.47841731E+05 6.06829342E+05 3.79876399E+05 + 1.63123475E+06 1.83982239E+06 1.76079018E+06 1.15256113E+06 3.24095688E+06 + 7.62451550E+04 8.59947003E+04 7.91627154E+04 4.77908183E+04 1.54217681E+05 + 5.71629601E+03 6.37148278E+04 7.18621074E+04 6.58473870E+04 3.93690817E+04 + 1.29147101E+05 4.64559155E+03 3.76169105E+03 8.61541883E+04 9.71708117E+04 + 8.96776989E+04 5.44261042E+04 1.74057868E+05 6.55825601E+03 5.34045360E+03 + 7.51607703E+03 2.01619733E+04 2.27401052E+04 2.01791425E+04 1.12780457E+04 + 4.14717455E+04 1.21014911E+03 9.55000044E+02 1.41077189E+03 2.01823541E+02 + 6.01816484E+04 6.78771368E+04 6.20665997E+04 3.69471530E+04 1.22102013E+05 + 4.33325458E+03 3.50301067E+03 4.98586848E+03 8.79040886E+02 3.25969625E+03 + 2.27577561E+03 2.56678134E+03 2.12601181E+03 1.02595236E+03 4.83020816E+03 + 8.90987508E+01 6.63368273E+01 1.07193646E+02 9.14716912E+00 5.94667300E+01 + 1.39982777E-01 +%FLAG LENNARD_JONES_BCOEF +%FORMAT(5E16.8) + 5.31102864E+02 5.99015525E+02 6.75612247E+02 6.53361429E+02 7.36907417E+02 + 8.01323529E+02 5.55666448E+02 6.26720080E+02 6.77220874E+02 5.64885984E+02 + 9.92485818E+02 1.11939599E+03 1.22266505E+03 1.04286543E+03 1.85348706E+03 + 1.04660679E+02 1.18043746E+02 1.26451907E+02 1.03580945E+02 1.97211104E+02 + 1.85196588E+01 9.56748258E+01 1.07908863E+02 1.15327881E+02 9.40124296E+01 + 1.80470661E+02 1.66953734E+01 1.50233639E+01 1.12529845E+02 1.26919150E+02 + 1.36131731E+02 1.11805549E+02 2.11915736E+02 2.00642027E+01 1.81057616E+01 + 2.17257828E+01 5.44372326E+01 6.13981767E+01 6.45756063E+01 5.08951803E+01 + 1.03440958E+02 8.61880722E+00 7.65648470E+00 9.41257003E+00 3.56012899E+00 + 9.40505980E+01 1.06076943E+02 1.13252061E+02 9.21192136E+01 1.77491593E+02 + 1.63092814E+01 1.46638650E+01 1.76949863E+01 7.42992380E+00 1.43076527E+01 + 1.82891803E+01 2.06278363E+01 2.09604198E+01 1.53505284E+01 3.53019992E+01 + 2.33864085E+00 2.01792524E+00 2.59456373E+00 7.57919667E-01 1.93248820E+00 + 9.37598976E-02 +%FLAG BONDS_INC_HYDROGEN +%FORMAT(10I8) + 57 123 1 54 120 2 51 117 3 45 + 111 5 45 114 5 42 102 7 42 105 + 7 42 108 7 39 99 9 36 96 7 + 33 90 7 33 93 7 30 84 9 30 + 87 9 15 81 17 12 78 20 9 75 + 20 6 72 22 3 69 23 0 66 23 +%FLAG BONDS_WITHOUT_HYDROGEN +%FORMAT(10I8) + 45 54 4 42 57 6 39 45 8 36 + 39 8 36 57 6 33 57 6 30 33 + 8 30 39 8 27 54 10 27 60 11 + 24 27 12 24 51 13 21 63 14 18 + 36 15 15 21 16 15 51 13 12 18 + 18 12 48 19 9 48 19 6 21 21 + 6 24 16 3 18 18 0 3 18 0 + 9 18 +%FLAG ANGLES_INC_HYDROGEN +%FORMAT(10I8) + 111 45 114 1 105 42 108 2 102 42 + 105 2 102 42 108 2 90 33 93 2 + 84 30 87 3 57 33 90 4 57 33 + 93 4 57 36 96 4 57 42 102 4 + 57 42 105 4 57 42 108 4 54 45 + 111 6 54 45 114 6 51 15 81 7 + 48 9 75 8 48 12 78 8 45 39 + 99 9 45 54 120 10 42 57 123 11 + 39 30 84 9 39 30 87 9 39 36 + 96 13 39 45 111 15 39 45 114 15 + 36 39 99 9 36 57 123 11 33 30 + 84 9 33 30 87 9 33 57 123 11 + 30 33 90 13 30 33 93 13 30 39 + 99 9 27 54 120 20 24 6 72 21 + 24 51 117 24 21 6 72 26 21 15 + 81 28 18 3 69 29 18 12 78 31 + 18 36 96 34 15 51 117 24 9 0 + 66 29 3 0 66 29 0 3 69 29 + 0 9 75 31 +%FLAG ANGLES_WITHOUT_HYDROGEN +%FORMAT(10I8) + 54 27 60 5 39 36 57 12 39 45 + 54 14 36 39 45 16 36 57 42 17 + 33 30 39 16 33 57 36 17 33 57 + 42 17 30 33 57 12 30 39 36 16 + 30 39 45 16 27 24 51 18 27 54 + 45 19 24 27 54 22 24 27 60 23 + 21 6 24 25 21 15 51 27 18 12 + 48 30 18 36 39 32 18 36 57 33 + 15 21 63 35 15 51 24 36 12 18 + 36 37 9 48 12 38 6 21 15 25 + 6 21 63 39 6 24 27 40 6 24 + 51 27 3 0 9 41 3 18 12 41 + 3 18 36 37 0 3 18 41 0 9 + 48 30 +%FLAG DIHEDRALS_INC_HYDROGEN +%FORMAT(10I8) + 114 45 54 120 1 111 45 54 120 1 + 108 42 57 123 2 105 42 57 123 2 + 102 42 57 123 2 99 39 45 111 2 + 99 39 45 114 2 96 36 39 99 2 + 96 36 57 123 2 93 33 57 123 2 + 90 33 57 123 2 87 30 33 90 2 + 87 30 33 93 2 87 30 39 99 3 + 84 30 33 90 2 84 30 33 93 2 + 84 30 39 99 3 81 15 51 117 4 + 66 0 3 69 5 66 0 9 75 5 + 63 21 6 72 6 63 21 15 81 6 + 60 27 54 120 7 60 27 -54 120 8 + 57 33 30 84 2 57 33 30 87 2 + 57 36 39 99 2 54 45 39 99 2 + 51 24 6 72 6 66 0 9 48 5 + 45 39 30 84 10 45 39 30 87 10 + 45 39 36 96 2 42 57 33 90 2 + 42 57 33 93 2 42 57 36 96 2 + 39 30 33 90 2 39 30 33 93 2 + 39 36 57 123 2 39 45 54 120 1 + 36 18 3 69 5 36 18 12 78 5 + 36 39 30 84 10 36 39 30 87 10 + 36 39 45 111 2 36 39 45 114 2 + 36 57 33 90 2 36 57 33 93 2 + 36 57 42 102 2 36 57 42 105 2 + 36 57 42 108 2 33 30 39 99 10 + 33 57 36 96 2 33 57 42 102 2 + 33 57 42 105 2 33 57 42 108 2 + 30 33 57 123 2 30 39 36 96 2 + 30 39 45 111 2 30 39 45 114 2 + 27 24 6 72 6 27 24 51 117 4 + 27 54 45 111 1 27 54 45 114 1 + 24 27 54 120 8 24 51 15 81 4 + 21 15 51 117 4 66 0 3 18 5 + 18 36 39 99 2 18 36 57 123 2 + 15 21 6 72 6 12 18 3 69 5 + 12 18 36 96 1 12 48 9 75 18 + 9 0 3 69 5 9 48 12 78 18 + 6 21 15 81 6 6 24 51 117 4 + 3 0 9 75 5 3 18 12 78 5 + 3 18 36 96 1 27 45 -54 -120 19 + 15 24 -51 -117 19 21 81 -15 -51 19 + 18 78 -12 -48 19 0 75 -9 -48 19 + 21 24 -6 -72 19 0 18 -3 -69 19 + 66 0 -9 -3 19 +%FLAG DIHEDRALS_WITHOUT_HYDROGEN +%FORMAT(10I8) + 51 15 21 63 6 51 24 27 54 9 + 51 24 27 60 9 45 39 36 57 2 + 45 54 27 60 8 39 30 -33 57 2 + 39 36 57 42 2 36 18 12 48 5 + 36 39 45 54 2 33 30 -39 36 11 + 33 30 -39 36 12 33 30 -39 36 13 + 33 30 39 45 11 33 30 -39 45 12 + 33 30 -39 45 13 33 57 -36 39 2 + 30 33 -57 36 2 30 33 57 42 2 + 30 39 -36 57 2 30 39 45 54 2 + 27 54 45 39 14 27 54 -45 39 1 + 27 54 -45 39 15 27 54 -45 39 16 + 24 6 21 63 6 24 27 54 45 8 + 21 6 24 27 6 21 6 -24 51 6 + 21 15 -51 24 4 18 36 39 30 2 + 18 36 39 45 2 18 36 57 33 17 + 18 36 -57 33 2 18 36 57 42 17 + 18 36 -57 42 2 15 21 -6 24 6 + 15 51 24 27 4 12 18 36 39 1 + 12 18 36 57 1 9 0 3 18 5 + 9 48 -12 18 18 6 21 -15 51 6 + 6 24 27 54 9 6 24 27 60 9 + 6 24 -51 15 4 3 0 9 48 5 + 3 18 -12 48 5 3 18 36 39 1 + 3 18 36 57 1 0 3 18 12 5 + 0 3 18 36 5 0 9 -48 12 18 + 24 54 -27 -60 20 27 6 -24 -51 19 + 6 15 -21 -63 19 3 12 -18 -36 19 +%FLAG EXCLUDED_ATOMS_LIST +%FORMAT(10I8) + 2 4 5 7 13 17 23 24 26 4 + 5 7 13 14 17 20 23 24 26 27 + 33 6 8 9 10 18 19 21 22 25 + 28 40 5 7 17 23 24 26 27 7 + 13 14 17 20 24 26 27 33 8 9 + 10 18 22 25 28 40 11 12 13 14 + 15 16 17 20 23 24 27 33 34 42 + 9 10 18 22 25 28 40 10 16 18 + 19 21 22 25 28 40 41 14 16 18 + 19 21 25 38 39 40 41 12 13 14 + 15 16 19 20 29 30 31 32 33 34 + 38 39 42 13 14 15 16 20 29 30 + 31 32 33 34 35 36 37 42 14 15 + 16 17 19 20 24 27 29 30 31 32 + 33 34 35 36 37 38 39 42 15 16 + 19 20 29 30 31 32 33 34 38 39 + 41 42 20 31 32 33 35 36 37 42 + 19 20 21 29 30 33 34 38 39 41 + 23 26 27 19 21 22 25 28 40 21 + 34 38 39 41 29 30 31 32 33 34 + 35 36 37 42 41 25 28 24 26 0 + 0 0 0 40 30 31 32 34 31 32 + 34 32 42 42 34 42 38 39 36 37 + 42 37 42 42 39 41 41 0 0 0 +%FLAG HBOND_ACOEF +%FORMAT(5E16.8) + +%FLAG HBOND_BCOEF +%FORMAT(5E16.8) + +%FLAG HBCUT +%FORMAT(5E16.8) + +%FLAG AMBER_ATOM_TYPE +%FORMAT(20a4) +ca ca cc ca ca cd ca cc cd c c3 c3 c3 c3 c3 c3 nb na n n4 +o cl ha ha ha h4 h4 h4 hc hc hx hx hx hc hx hx hx h1 h1 hn +hn hn +%FLAG TREE_CHAIN_CLASSIFICATION +%FORMAT(20a4) +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 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 +%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 +%FLAG RADIUS_SET +%FORMAT(1a80) +modified Bondi radii (mbondi) +%FLAG RADII +%FORMAT(5E16.8) + 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 + 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 + 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 + 1.70000000E+00 1.55000000E+00 1.55000000E+00 1.55000000E+00 1.55000000E+00 + 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 + 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 + 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 + 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 + 1.30000000E+00 1.30000000E+00 +%FLAG SCREEN +%FORMAT(5E16.8) + 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 + 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 + 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 + 7.20000000E-01 7.90000000E-01 7.90000000E-01 7.90000000E-01 7.90000000E-01 + 8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 +%FLAG IPOL +%FORMAT(1I8) + 0