Mercurial > repos > chemteam > ambertools_acpype
view test-data/ligand.prmtop @ 8:710301bc46fa draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit fe0c452249565047df8ac0a6f5956fe8ea0cd60d"
| author | chemteam |
|---|---|
| date | Wed, 09 Jun 2021 09:55:04 +0000 |
| parents | c6afbb28f547 |
| children |
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%VERSION VERSION_STAMP = V0001.000 DATE = 10/09/09 16:30:00 %FLAG TITLE %FORMAT(20a4) %FLAG POINTERS %FORMAT(10I8) 61 11 27 38 59 53 108 91 0 0 329 1 38 53 91 18 30 19 14 0 0 0 0 0 0 0 0 0 61 0 0 %FLAG ATOM_NAME %FORMAT(20a4) O11 H7 C11 C12 C13 H9 H8 C10 H6 C9 H5 C8 C7 S6 C5 C4 H4 C3 O3 H3 C2 H2 C1 H1 C14 C15 C16 O16 C17 C22 C21 H12 H13 C18 H10 C19 H11 C20 O23 C24 H14 H15 C25 H16 H17 N26 C27 H18 H19 C28 H20 H21 C29 H22 H23 C30 H24 H25 C31 H26 H27 %FLAG CHARGE %FORMAT(5E16.8) -9.01274958E+00 7.67158830E+00 2.44725489E+00 -3.86312760E+00 -1.24093863E+00 2.64405573E+00 2.50374402E+00 -2.84450103E+00 2.80076751E+00 -1.48329522E+00 2.58938883E+00 -1.16622720E+00 -4.42619667E+00 5.00931027E+00 -7.96314510E-01 -3.48957045E+00 2.56023315E+00 2.52561078E+00 -9.00728289E+00 7.66247715E+00 -2.73881169E+00 2.81716758E+00 -1.05142671E+00 2.68414479E+00 -1.46142846E+00 -2.43996597E+00 1.08240462E+01 -9.42639579E+00 -4.00708377E+00 -9.62137440E-01 -3.25632501E+00 2.79894528E+00 2.72423385E+00 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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) RAL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.35900000E+02 3.37300000E+02 3.03100000E+02 3.20600000E+02 3.01500000E+02 3.72400000E+02 3.44300000E+02 4.78400000E+02 6.48000000E+02 3.49700000E+02 3.77400000E+02 4.11700000E+02 3.69600000E+02 3.86100000E+02 2.56600000E+02 2.79300000E+02 5.04000000E+02 4.11700000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.09300000E+00 1.09200000E+00 1.53500000E+00 1.47000000E+00 1.43900000E+00 1.37300000E+00 1.08700000E+00 1.38700000E+00 1.21400000E+00 1.48700000E+00 1.46200000E+00 1.43400000E+00 9.74000000E-01 1.36200000E+00 1.77000000E+00 1.73700000E+00 1.37100000E+00 1.43400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 3.92000000E+01 4.64000000E+01 3.94000000E+01 4.64000000E+01 6.32000000E+01 6.40000000E+01 4.94000000E+01 6.62000000E+01 5.08000000E+01 6.78000000E+01 6.24000000E+01 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2.87500000E+00 2.55000000E+00 1.10000000E+00 4.00000000E+00 4.00000000E-01 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+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 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+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 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 %FLAG 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8.96776989E+04 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.99746810E+02 0.00000000E+00 0.00000000E+00 6.14502845E+02 0.00000000E+00 5.31102864E+02 1.16187983E+02 0.00000000E+00 1.04660679E+02 1.85196588E+01 1.21753341E+03 0.00000000E+00 1.04466382E+03 2.09772716E+02 2.04800000E+03 6.29300710E+02 0.00000000E+00 5.55666448E+02 1.03580945E+02 1.10369829E+03 5.64885984E+02 5.89183300E+02 0.00000000E+00 5.19163331E+02 9.73010751E+01 1.03022002E+03 5.29252520E+02 4.95732238E+02 6.93079947E+02 0.00000000E+00 5.99015525E+02 1.18043746E+02 1.17824605E+03 6.26720080E+02 5.85549272E+02 6.75612247E+02 1.03606917E+02 0.00000000E+00 9.40505980E+01 1.63092814E+01 1.89165096E+02 9.21192136E+01 8.66220817E+01 1.06076943E+02 1.43076527E+01 7.50714425E+02 0.00000000E+00 6.53361429E+02 1.26451907E+02 1.28923404E+03 6.77220874E+02 6.33305958E+02 7.36907417E+02 1.13252061E+02 8.01323529E+02 1.25287818E+02 0.00000000E+00 1.12529845E+02 2.00642027E+01 2.25248294E+02 1.11805549E+02 1.04986921E+02 1.26919150E+02 1.76949863E+01 1.36131731E+02 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 174 177 1 174 180 1 165 168 2 165 171 2 156 159 2 156 162 2 147 150 2 147 153 2 138 141 1 138 144 1 126 129 1 126 132 1 117 120 1 117 123 1 105 108 7 99 102 7 90 93 7 87 96 7 66 69 7 60 63 7 54 57 13 45 48 7 27 30 7 21 24 7 12 15 7 9 18 7 0 3 13 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 165 174 3 156 165 3 147 156 3 138 147 3 135 138 4 135 174 4 126 135 4 117 126 3 114 117 5 111 114 6 105 111 8 99 105 8 90 111 8 87 90 8 84 87 8 84 99 8 78 81 9 78 84 10 75 78 11 72 75 12 66 72 8 60 66 8 51 54 14 51 60 8 45 51 8 42 45 8 42 72 8 39 42 15 36 39 16 36 75 17 33 36 18 27 33 8 21 27 8 12 33 8 9 12 8 6 9 8 6 21 8 0 6 14 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 177 174 180 1 171 165 174 2 168 165 171 3 168 165 174 2 165 174 177 4 165 174 180 4 162 156 165 2 159 156 162 3 159 156 165 2 156 165 168 2 156 165 171 2 153 147 156 2 150 147 153 3 150 147 156 2 147 156 159 2 147 156 162 2 144 138 147 4 141 138 144 1 141 138 147 4 138 147 150 2 138 147 153 2 135 138 141 7 135 138 144 7 135 174 177 7 135 174 180 7 132 126 135 7 129 126 132 1 129 126 135 7 123 117 126 4 120 117 123 1 120 117 126 4 117 126 129 4 117 126 132 4 114 117 120 9 114 117 123 9 108 105 111 12 102 99 105 12 99 105 108 12 93 90 111 12 90 87 96 12 87 90 93 12 84 87 96 12 84 99 102 12 69 66 72 12 63 60 66 12 60 66 69 12 51 54 57 22 51 60 63 12 48 45 51 12 42 45 48 12 30 27 33 12 24 21 27 12 21 27 30 12 15 12 33 12 12 9 18 12 9 12 15 12 6 9 18 12 6 21 24 12 3 0 6 22 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 156 165 174 5 147 156 165 5 138 135 174 6 138 147 156 5 135 138 147 8 135 174 165 8 126 135 138 6 126 135 174 6 117 126 135 8 114 117 126 10 111 114 117 11 105 111 114 13 99 105 111 14 90 111 105 14 90 111 114 13 87 84 99 14 87 90 111 14 84 87 90 14 84 99 105 14 81 78 84 15 78 84 87 16 78 84 99 16 75 78 81 17 75 78 84 18 72 75 78 19 66 72 75 20 60 66 72 14 54 51 60 21 51 60 66 14 45 42 72 14 45 51 54 21 45 51 60 14 42 45 51 14 42 72 66 14 42 72 75 20 39 36 75 23 39 42 45 24 39 42 72 24 36 39 42 25 36 75 72 26 36 75 78 27 33 36 39 28 33 36 75 29 27 33 36 30 21 27 33 14 12 33 27 14 12 33 36 30 9 6 21 14 9 12 33 14 6 9 12 14 6 21 27 14 0 6 9 21 0 6 21 21 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 171 165 174 177 1 171 165 174 180 1 168 165 174 177 1 168 165 174 180 1 162 156 165 168 2 162 156 165 171 2 162 156 165 174 3 159 156 165 168 2 159 156 165 171 2 159 156 165 174 3 156 165 174 177 1 156 165 174 180 1 153 147 156 159 2 153 147 156 162 2 153 147 156 165 3 150 147 156 159 2 150 147 156 162 2 150 147 156 165 3 147 156 165 168 3 147 156 165 171 3 144 138 135 174 5 144 138 147 150 1 144 138 147 153 1 144 138 147 156 1 141 138 135 174 5 141 138 147 150 1 141 138 147 153 1 141 138 147 156 1 138 135 174 177 5 138 135 174 180 5 138 147 156 159 3 138 147 156 162 3 135 138 147 150 1 135 138 147 153 1 135 174 165 168 1 135 174 165 171 1 132 126 135 138 5 132 126 135 174 5 129 126 135 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72 -66 -69 18 51 66 -60 -63 18 42 51 -45 -48 18 21 33 -27 -30 18 6 27 -21 -24 18 9 33 -12 -15 18 6 12 -9 -18 18 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 147 138 135 174 4 147 138 -135 174 5 147 156 -165 174 6 147 156 -165 174 7 147 156 -165 174 8 138 135 174 165 4 138 135 -174 165 5 138 147 -156 165 6 138 147 -156 165 7 138 147 -156 165 8 135 138 147 156 1 135 174 -165 156 1 126 135 138 147 4 126 135 -138 147 5 126 135 174 165 4 126 135 -174 165 5 117 126 135 138 4 117 126 -135 138 5 117 126 135 174 4 117 126 -135 174 5 114 117 126 135 1 111 114 117 126 10 105 111 114 117 12 99 105 111 114 11 90 87 84 99 11 90 111 -105 99 11 90 111 114 117 12 87 84 99 105 11 87 90 -111 105 11 87 90 111 114 11 84 87 90 111 11 84 99 -105 111 11 81 78 84 87 11 81 78 84 99 11 78 84 87 90 11 78 84 99 105 11 75 78 84 87 11 75 78 84 99 11 72 75 78 81 13 72 75 78 84 13 66 72 75 78 14 60 66 72 75 11 54 51 60 66 11 51 45 42 72 11 51 60 -66 72 11 45 42 72 66 11 45 42 72 75 11 45 51 -60 66 11 42 39 -36 75 15 42 45 51 54 11 42 45 51 60 11 42 72 -66 60 11 42 72 75 78 14 39 36 -75 72 16 39 36 75 78 16 39 42 45 51 11 39 42 72 66 11 39 42 -72 75 11 36 39 42 45 17 36 39 -42 72 17 36 75 72 66 14 36 75 -72 42 14 36 75 78 81 13 36 75 78 84 13 33 36 39 42 15 33 36 75 72 16 33 36 75 78 16 27 33 36 39 14 27 33 36 75 14 21 27 33 36 11 12 9 6 21 11 12 33 -27 21 11 12 33 36 39 14 12 33 36 75 14 9 6 21 27 11 9 12 -33 27 11 9 12 33 36 11 6 9 12 33 11 6 21 -27 33 11 0 6 9 12 11 0 6 21 27 11 90 105 -111 -114 18 78 87 -84 -99 18 84 75 -78 -81 19 78 72 -75 -36 18 42 66 -72 -75 18 45 60 -51 -54 18 45 72 -42 -39 18 33 75 -36 -39 18 12 27 -33 -36 18 0 6 -21 -9 18 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 7 8 9 10 3 4 8 4 5 6 7 8 9 10 11 12 5 6 7 8 9 10 12 13 6 7 8 10 11 12 13 14 26 7 10 12 13 8 12 9 10 11 12 13 10 11 12 11 12 13 14 26 12 13 13 14 15 25 26 27 14 15 16 23 25 26 27 28 29 15 16 17 18 23 25 26 27 16 17 18 19 21 23 24 25 26 27 17 18 19 20 21 22 23 25 26 18 19 21 25 19 20 21 22 23 24 25 20 21 22 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%FORMAT(20a4) M E M M M E E B E S E M M S B S E S S E B E B E S M M E M B S E E M E M E M M M E E M E E M 3 E E 3 E E 3 E E B 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 0 0 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 %FLAG RADIUS_SET %FORMAT(1a80) H(N)-modified Bondi radii (mbondi2) %FLAG RADII %FORMAT(5E16.8) 1.50000000E+00 1.20000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.70000000E+00 1.80000000E+00 1.70000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.55000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 8.50000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 9.60000000E-01 7.20000000E-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 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-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 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.90000000E-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 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01