*******> update.10 Author: Lillian Chong Date: September 28,2020 Programs: none Description: Add in force field files for ff15ipq-m. -------------------------------------------------------------------------------- dat/leap/cmd/leaprc.mimetic.ff15ipq | 180 ++ dat/leap/lib/ff15ipq-m.lib | 3645 +++++++++++++++++++++++++++++++++++ dat/leap/parm/frcmod.ff15ipq-m.dat | 371 ++++ 3 files changed, 4196 insertions(+) diff --git dat/leap/cmd/leaprc.mimetic.ff15ipq dat/leap/cmd/leaprc.mimetic.ff15ipq new file mode 100644 index 0000000000..f69b2ea2d0 --- /dev/null +++ dat/leap/cmd/leaprc.mimetic.ff15ipq @@ -0,0 +1,180 @@ +logFile leap.log +# +# ----- leaprc for loading the ff15ipq and ff15ipq-m force fields +# See A.T. Bogetti, H.E. Piston, J.M. G. Leung, C.C. Cabalteja, + D.T. Yang, A.J. DeGrave, K.T. Debiec, D.S. Cerutti, D.A. Case, + W.S. Horne, and L.T. Chong. A Twist in the Road Less Traveled: + The AMBER ff15ipq-m Force Field for Protein Mimetics. + J. Chem. Phys. 153, 064101 (2020). + +# ----- NOTE: this is designed for PDB format 3! +# ff15ipq Version 10.3, solvated: +# Charges fit with H sigma=1.3 and SPC/Eb, backbone charges held equal +# +# vdw (LJEDITs removed, H sigma=1.3, ARG side chain TH sigma=1.5) +# torsions generation 6 (0 ff14ipq, ALAPROALA, +# 1 dipeptides, +# 2 XXXGLY & GLYXXX tripeptides, +# 3 XXXPRO & PROXXX tripeptides) +# 4 charged tripeptides) +# 5 more charged tripeptides and termini +# 6 angle peptides and more termini) +# Parm cleaned up extensively +# Torsion phases restored to 0 and 180 degrees +# Backbone CNA, HNA, NAC, ACN, and ACO angles fit +# Additional assorted updates to bonded parameters and types +# The SPC/Eb water model was used to derive partial charges +# for this force field +# +# load atom type hybridizations +# +addAtomTypes { + { "H" "H" "sp3" } + { "HO" "H" "sp3" } + { "HS" "H" "sp3" } + { "H1" "H" "sp3" } + { "H2" "H" "sp3" } + { "H3" "H" "sp3" } + { "H4" "H" "sp3" } + { "H5" "H" "sp3" } + { "HW" "H" "sp3" } + { "HC" "H" "sp3" } + { "HA" "H" "sp3" } + { "HP" "H" "sp3" } + { "HZ" "H" "sp3" } + { "TH" "H" "sp3" } + { "OH" "O" "sp3" } + { "OS" "O" "sp3" } + { "O" "O" "sp2" } + { "OD" "O" "sp2" } + { "O2" "O" "sp2" } + { "O3" "O" "sp2" } + { "OP" "O" "sp2" } + { "OW" "O" "sp3" } + { "OA" "O" "sp3" } + { "CT" "C" "sp3" } + { "CX" "C" "sp3" } + { "TJ" "C" "sp3" } + { "TG" "C" "sp3" } + { "TM" "C" "sp3" } + { "TP" "C" "sp3" } + { "C8" "C" "sp3" } + { "2C" "C" "sp3" } + { "3C" "C" "sp3" } + { "TA" "C" "sp3" } + { "CH" "C" "sp3" } + { "CS" "C" "sp2" } + { "C" "C" "sp2" } + { "CO" "C" "sp2" } + { "C*" "C" "sp2" } + { "CA" "C" "sp2" } + { "CB" "C" "sp2" } + { "CC" "C" "sp2" } + { "CN" "C" "sp2" } + { "CM" "C" "sp2" } + { "CK" "C" "sp2" } + { "CQ" "C" "sp2" } + { "CD" "C" "sp2" } + { "C5" "C" "sp2" } + { "C4" "C" "sp2" } + { "CP" "C" "sp2" } + { "CI" "C" "sp3" } + { "CJ" "C" "sp2" } + { "CW" "C" "sp2" } + { "CV" "C" "sp2" } + { "CR" "C" "sp2" } + { "CA" "C" "sp2" } + { "CY" "C" "sp2" } + { "C0" "Ca" "sp3" } + { "MG" "Mg" "sp3" } + { "N" "N" "sp2" } + { "NA" "N" "sp2" } + { "N2" "N" "sp2" } + { "N*" "N" "sp2" } + { "NP" "N" "sp2" } + { "NQ" "N" "sp2" } + { "NB" "N" "sp2" } + { "NC" "N" "sp2" } + { "TN" "N" "sp2" } + { "NT" "N" "sp3" } + { "NY" "N" "sp2" } + { "N3" "N" "sp3" } + { "NL" "N" "sp3" } + { "ND" "N" "sp3" } + { "S" "S" "sp3" } + { "SH" "S" "sp3" } + { "P" "P" "sp3" } + { "LP" "" "sp3" } + { "EP" "" "sp3" } + { "F" "F" "sp3" } + { "Cl" "Cl" "sp3" } + { "Br" "Br" "sp3" } + { "I" "I" "sp3" } + { "AB" "C" "sp3" } + { "BB" "C" "sp3" } + { "BA" "C" "sp3" } + { "BX" "C" "sp3" } + { "BY" "C" "sp3" } + { "BG" "C" "sp3" } + { "AG" "C" "sp3" } + { "BP" "C" "sp3" } + { "AP" "C" "sp3" } + { "B1" "C" "sp3" } + { "B2" "C" "sp3" } + { "NY" "C" "sp3" } +} +# +# Load the main parameter set. +# +parm15ipq = loadamberparams parm15ipq_10.3.dat +loadamberparams frcmod.ff15ipq +# +# Load main chain and terminating amino acid libraries, nucleic acids +# +loadOff amino15ipq_10.0.lib +loadOff aminoct15ipq_10.0.lib +loadOff aminont15ipq_10.0.lib +loadOff ff15ipq-m.lib + +# +# Define the PDB name map for the amino acids +# +addPdbResMap { + { 0 "ALA" "NALA" } { 1 "ALA" "CALA" } + { 0 "ARG" "NARG" } { 1 "ARG" "CARG" } + { 0 "ASH" "NASH" } { 1 "ASH" "CASH" } + { 0 "ASN" "NASN" } { 1 "ASN" "CASN" } + { 0 "ASP" "NASP" } { 1 "ASP" "CASP" } + { 0 "CYM" "NCYM" } { 1 "CYM" "CCYM" } + { 0 "CYS" "NCYS" } { 1 "CYS" "CCYS" } + { 0 "CYX" "NCYX" } { 1 "CYX" "CCYX" } + { 0 "GLH" "NGLH" } { 1 "GLH" "CGLH" } + { 0 "GLN" "NGLN" } { 1 "GLN" "CGLN" } + { 0 "GLU" "NGLU" } { 1 "GLU" "CGLU" } + { 0 "GLY" "NGLY" } { 1 "GLY" "CGLY" } + { 0 "HID" "NHID" } { 1 "HID" "CHID" } + { 0 "HIE" "NHIE" } { 1 "HIE" "CHIE" } + { 0 "HIP" "NHIP" } { 1 "HIP" "CHIP" } + { 0 "ILE" "NILE" } { 1 "ILE" "CILE" } + { 0 "LEU" "NLEU" } { 1 "LEU" "CLEU" } + { 1 "LYN" "CLYN" } + { 0 "LYS" "NLYS" } { 1 "LYS" "CLYS" } + { 0 "MET" "NMET" } { 1 "MET" "CMET" } + { 0 "NLE" "NNLE" } { 1 "NLE" "CNLE" } + { 0 "PHE" "NPHE" } { 1 "PHE" "CPHE" } + { 0 "PRO" "NPRO" } { 1 "PRO" "CPRO" } + { 0 "SER" "NSER" } { 1 "SER" "CSER" } + { 0 "THR" "NTHR" } { 1 "THR" "CTHR" } + { 0 "TRP" "NTRP" } { 1 "TRP" "CTRP" } + { 0 "TYR" "NTYR" } { 1 "TYR" "CTYR" } + { 0 "VAL" "NVAL" } { 1 "VAL" "CVAL" } + { 0 "HIS" "NHIS" } { 1 "HIS" "CHIS" } + +} + +# +# assume that most often proteins use HIE +# +NHIS = NHIE +HIS = HIE +CHIS = CHIE diff --git dat/leap/lib/ff15ipq-m.lib dat/leap/lib/ff15ipq-m.lib new file mode 100644 index 0000000000..953aa7f1d4 --- /dev/null +++ dat/leap/lib/ff15ipq-m.lib @@ -0,0 +1,3645 @@ +!!index array str + "AIB" + "APC" + "BCY" + "B3A" + "B3C" + "B3D" + "B3E" + "B3F" + "B3G" + "B3I" + "B3K" + "B3L" + "B3M" + "B3N" + "B3P" + "B3Q" + "B3R" + "B3S" + "B3T" + "B3V" + "B3W" + "B3Y" + "BHE" + "BHP" + "BHZ" +!entry.AIB.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "N" "N" 0 1 131072 1 7 -0.57232 + "H" "H" 0 1 131072 2 1 0.31972 + "CA" "AB" 0 1 131072 3 6 0.27813 + "CB1" "CT" 0 1 131072 4 6 -0.26936 + "HB1" "HC" 0 1 131072 5 1 0.08359 + "HB2" "HC" 0 1 131072 6 1 0.08359 + "HB3" "HC" 0 1 131072 7 1 0.08359 + "CB2" "CT" 0 1 131072 8 6 -0.26936 + "HB4" "HC" 0 1 131072 9 1 0.08359 + "HB5" "HC" 0 1 131072 10 1 0.08359 + "HB6" "HC" 0 1 131072 11 1 0.08359 + "C" "C" 0 1 131072 12 7 0.63596 + "O" "OD" 0 1 131072 13 8 -0.62431 +!entry.AIB.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "N" "N" 0 -1 0.0 + "H" "H" 0 -1 0.0 + "CA" "AB" 0 -1 0.0 + "CB1" "CT" 0 -1 0.0 + "HB1" "HC" 0 -1 0.0 + "HB2" "HC" 0 -1 0.0 + "HB3" "HC" 0 -1 0.0 + "CB2" "CT" 0 -1 0.0 + "HB4" "HC" 0 -1 0.0 + "HB5" "HC" 0 -1 0.0 + "HB6" "HC" 0 -1 0.0 + "C" "C" 0 -1 0.0 + "O" "OD" 0 -1 0.0 +!entry.AIB.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.AIB.unit.childsequence single int + 2 +!entry.AIB.unit.connect array int + 1 + 12 +!entry.AIB.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 3 1 + 3 4 1 + 3 8 1 + 3 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0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.B3G.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "N" "N" 0 1 131072 1 7 -0.56392 + "H" "H" 0 1 131072 2 1 0.33641 + "CA" "AG" 0 1 131072 3 6 -0.33676 + "HA1" "HC" 0 1 131072 4 1 0.11798 + "HA2" "HC" 0 1 131072 5 1 0.11798 + "CB" "BG" 0 1 131072 6 6 0.16724 + "HB1" "H1" 0 1 131072 7 1 0.06023 + "HB2" "H1" 0 1 131072 8 1 0.06023 + "C" "C" 0 1 131072 9 6 0.65427 + "O" "OD" 0 1 131072 10 8 -0.61366 +!entry.B3G.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "N" "N" 0 -1 0.0 + "H" "H" 0 -1 0.0 + "CA" "AG" 0 -1 0.0 + "HA1" "HC" 0 -1 0.0 + "HA2" "HC" 0 -1 0.0 + "CB" "BG" 0 -1 0.0 + "HB1" "H1" 0 -1 0.0 + "HB2" "H1" 0 -1 0.0 + "C" "C" 0 -1 0.0 + "O" "OD" 0 -1 0.0 +!entry.B3G.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.B3G.unit.childsequence single int + 2 +!entry.B3G.unit.connect array int + 1 + 9 +!entry.B3G.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 6 1 + 3 4 1 + 3 5 1 + 3 6 1 + 3 9 1 + 6 7 1 + 6 8 1 + 9 10 1 +!entry.B3G.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 +!entry.B3G.unit.name single str + "B3G" +!entry.B3G.unit.positions table dbl x dbl y dbl z + -3.453000 0.416000 -0.048000 + -3.372000 1.444000 -0.092000 + -0.991000 0.483000 -0.053000 + -1.005000 1.091000 -0.984000 + -1.003000 1.168000 0.821000 + -2.250000 -0.397000 -0.014000 + -2.243000 -1.003000 0.919000 + -2.245000 -1.080000 -0.892000 + 0.295000 -0.311000 -0.021000 + 0.262000 -1.534000 0.032000 +!entry.B3G.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 9 0 0 0 0 +!entry.B3G.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "B3G" 1 11 1 "?" 0 +!entry.B3G.unit.residuesPdbSequenceNumber array int + 0 +!entry.B3G.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.B3G.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.B3I.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "N" "N" 0 1 131072 1 7 -0.56392 + "H" "H" 0 1 131072 2 1 0.33641 + "CA" "BA" 0 1 131072 3 6 -0.29180 + "HA1" "HC" 0 1 131072 4 1 0.10354 + "HA2" "HC" 0 1 131072 5 1 0.10354 + "CB" "BB" 0 1 131072 6 6 0.12206 + "HB" "H1" 0 1 131072 7 1 0.08753 + "CG" "3C" 0 1 131072 8 6 -0.01650 + "HG1" "HC" 0 1 131072 9 1 0.05364 + "CD1" "2C" 0 1 131072 10 6 0.01153 + "HD11" "HC" 0 1 131072 11 1 0.02765 + "HD12" "HC" 0 1 131072 12 1 0.02765 + "CE" "CT" 0 1 131072 13 6 -0.16688 + "HE1" "HC" 0 1 131072 14 1 0.04598 + "HE2" "HC" 0 1 131072 15 1 0.04598 + "HE3" "HC" 0 1 131072 16 1 0.04598 + "CD2" "CT" 0 1 131072 17 6 -0.15031 + "HD21" "HC" 0 1 131072 18 1 0.04577 + "HD22" "HC" 0 1 131072 19 1 0.04577 + "HD23" "HC" 0 1 131072 20 1 0.04577 + "C" "C" 0 1 131072 21 6 0.65427 + "O" "OD" 0 1 131072 22 8 -0.61366 +!entry.B3I.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "N" "N" 0 -1 0.0 + "H" "H" 0 -1 0.0 + "CA" "BA" 0 -1 0.0 + "HA1" "HC" 0 -1 0.0 + "HA2" "HC" 0 -1 0.0 + "CB" "BB" 0 -1 0.0 + "HB" "H1" 0 -1 0.0 + "CG" "3C" 0 -1 0.0 + "HG1" "HC" 0 -1 0.0 + "CD1" "2C" 0 -1 0.0 + "HD11" "HC" 0 -1 0.0 + "HD12" "HC" 0 -1 0.0 + "CE" "CT" 0 -1 0.0 + "HE1" "HC" 0 -1 0.0 + "HE2" "HC" 0 -1 0.0 + "HE3" "HC" 0 -1 0.0 + "CD2" "CT" 0 -1 0.0 + "HD21" "HC" 0 -1 0.0 + "HD22" "HC" 0 -1 0.0 + "HD23" "HC" 0 -1 0.0 + "C" "C" 0 -1 0.0 + "O" "OD" 0 -1 0.0 +!entry.B3I.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.B3I.unit.childsequence single int + 2 +!entry.B3I.unit.connect array int + 1 + 2 +!entry.B3I.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 6 1 + 3 4 1 + 3 5 1 + 3 6 1 + 3 21 1 + 6 7 1 + 6 8 1 + 8 9 1 + 8 10 1 + 8 17 1 + 10 11 1 + 10 12 1 + 10 13 1 + 13 14 1 + 13 15 1 + 13 16 1 + 17 18 1 + 17 19 1 + 17 20 1 + 21 22 1 +!entry.B3I.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 + "R" 1 "A" 13 + "R" 1 "A" 14 + "R" 1 "A" 15 + "R" 1 "A" 16 + "R" 1 "A" 17 + "R" 1 "A" 18 + "R" 1 "A" 19 + "R" 1 "A" 20 + "R" 1 "A" 21 + "R" 1 "A" 22 +!entry.B3I.unit.name single str + "B3I" +!entry.B3I.unit.positions table dbl x dbl y dbl z + 4.326000 2.751000 -0.941000 + 0.701000 3.027000 0.167000 + 2.047000 2.432000 -0.156000 + 3.020000 3.401000 -0.874000 + 2.504000 2.139000 0.814000 + 1.936000 1.503000 -0.755000 + 4.409000 1.864000 -1.459000 + 0.645000 4.022000 0.877000 + 2.601000 3.876000 -2.310000 + 3.101000 4.315000 -0.246000 + 2.359000 2.698000 -3.294000 + 2.119000 3.141000 -4.740000 + 1.488000 2.094000 -2.962000 + 3.251000 2.042000 -3.317000 + 1.189000 3.735000 -4.835000 + 2.008000 2.243000 -5.384000 + 2.981000 3.736000 -5.108000 + 1.403000 4.846000 -2.277000 + 3.461000 4.475000 -2.689000 + 0.460000 4.336000 -2.012000 + 1.254000 5.323000 -3.267000 + 1.595000 5.669000 -1.556000 +!entry.B3I.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 2 0 0 0 0 +!entry.B3I.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "B3I" 1 23 1 "?" 0 +!entry.B3I.unit.residuesPdbSequenceNumber array int + 0 +!entry.B3I.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.B3I.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.B3K.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "N" "N" 0 1 131072 1 7 -0.53035 + "H" "H" 0 1 131072 2 1 0.35312 + "CA" "BA" 0 1 131072 3 6 -0.42492 + "HA1" "HC" 0 1 131072 4 1 0.14504 + "HA2" "HC" 0 1 131072 5 1 0.14504 + "CB" "BY" 0 1 131072 6 6 0.11079 + "HB" "H1" 0 1 131072 7 1 0.09214 + "CG" "C8" 0 1 131072 8 6 -0.12477 + "HG1" "HC" 0 1 131072 9 1 0.08028 + "HG2" "HC" 0 1 131072 10 1 0.08028 + "CD" "C8" 0 1 131072 11 6 -0.09910 + "HD1" "HC" 0 1 131072 12 1 0.06704 + "HD2" "HC" 0 1 131072 13 1 0.06704 + "CE" "C8" 0 1 131072 14 6 -0.08780 + "HE1" "HC" 0 1 131072 15 1 0.06258 + "HE2" "HC" 0 1 131072 16 1 0.06258 + "CZ" "C8" 0 1 131072 17 6 0.11147 + "HZ1" "HP" 0 1 131072 18 1 0.08123 + "HZ2" "HP" 0 1 131072 19 1 0.08123 + "NH" "NL" 0 1 131072 20 7 -0.58831 + "HH1" "H" 0 1 131072 21 1 0.40041 + "HH2" "H" 0 1 131072 22 1 0.40041 + "HH3" "H" 0 1 131072 23 1 0.40041 + "C" "C" 0 1 131072 24 6 0.77694 + "O" "OD" 0 1 131072 25 8 -0.66278 +!entry.B3K.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "N" "N" 0 -1 0.0 + "H" "H" 0 -1 0.0 + "CA" "BA" 0 -1 0.0 + "HA1" "HC" 0 -1 0.0 + "HA2" "HC" 0 -1 0.0 + "CB" "BY" 0 -1 0.0 + "HB" "H1" 0 -1 0.0 + "CG" "C8" 0 -1 0.0 + "HG1" "HC" 0 -1 0.0 + "HG2" "HC" 0 -1 0.0 + "CD" "C8" 0 -1 0.0 + "HD1" "HC" 0 -1 0.0 + "HD2" "HC" 0 -1 0.0 + "CE" "C8" 0 -1 0.0 + "HE1" "HC" 0 -1 0.0 + "HE2" "HC" 0 -1 0.0 + "CZ" "C8" 0 -1 0.0 + "HZ1" "HP" 0 -1 0.0 + "HZ2" "HP" 0 -1 0.0 + "NH" "NL" 0 -1 0.0 + "HH1" "H" 0 -1 0.0 + "HH2" "H" 0 -1 0.0 + "HH3" "H" 0 -1 0.0 + "C" "C" 0 -1 0.0 + "O" "OD" 0 -1 0.0 +!entry.B3K.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.B3K.unit.childsequence single int + 2 +!entry.B3K.unit.connect array int + 1 + 24 +!entry.B3K.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 6 1 + 3 4 1 + 3 5 1 + 3 6 1 + 3 24 1 + 6 7 1 + 6 8 1 + 8 9 1 + 8 10 1 + 8 11 1 + 11 12 1 + 11 13 1 + 11 14 1 + 14 15 1 + 14 16 1 + 14 17 1 + 17 18 1 + 17 19 1 + 17 20 1 + 20 21 1 + 20 22 1 + 20 23 1 + 24 25 1 +!entry.B3K.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 + "R" 1 "A" 13 + "R" 1 "A" 14 + "R" 1 "A" 15 + "R" 1 "A" 16 + "R" 1 "A" 17 + "R" 1 "A" 18 + "R" 1 "A" 19 + "R" 1 "A" 20 + "R" 1 "A" 21 + "R" 1 "A" 22 + "R" 1 "A" 23 + "R" 1 "A" 24 + "R" 1 "A" 25 +!entry.B3K.unit.name single str + "B3K" +!entry.B3K.unit.positions table dbl x dbl y dbl z + -6.144000 4.535000 1.120000 + -6.355000 5.160000 0.326000 + -7.898000 5.863000 2.208000 + -8.375000 5.631000 1.231000 + -7.463000 6.881000 2.112000 + -6.778000 4.798000 2.415000 + -7.287000 3.860000 2.733000 + -5.655000 5.198000 3.424000 + -5.101000 6.074000 3.018000 + -4.941000 4.353000 3.489000 + -6.075000 5.522000 4.859000 + -6.688000 4.687000 5.262000 + -6.640000 6.472000 4.865000 + -4.849000 5.723000 5.761000 + -4.241000 4.792000 5.771000 + -4.226000 6.552000 5.357000 + -5.270000 6.062000 7.197000 + -5.894000 5.236000 7.606000 + -5.879000 6.994000 7.196000 + -4.101000 6.252000 8.054000 + -3.516000 7.042000 7.695000 + -3.530000 5.376000 8.084000 + -4.420000 6.481000 9.023000 + -9.039000 5.824000 3.216000 + -8.846000 6.109000 4.386000 +!entry.B3K.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 24 0 0 0 0 +!entry.B3K.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "B3K" 1 26 1 "?" 0 +!entry.B3K.unit.residuesPdbSequenceNumber array int + 0 +!entry.B3K.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.B3K.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.B3L.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "N" "N" 0 1 131072 1 7 -0.56392 + "H" "H" 0 1 131072 2 1 0.33641 + "CA" "BA" 0 1 131072 3 6 -0.30994 + "HA1" "HC" 0 1 131072 4 1 0.10232 + "HA2" "HC" 0 1 131072 5 1 0.10232 + "CB" "BB" 0 1 131072 6 6 0.19986 + "HB1" "H1" 0 1 131072 7 1 0.06573 + "CG" "2C" 0 1 131072 8 6 -0.13558 + "HG1" "HC" 0 1 131072 9 1 0.04616 + "HG2" "HC" 0 1 131072 10 1 0.04616 + "CD" "3C" 0 1 131072 11 6 0.18641 + "HD" "HC" 0 1 131072 12 1 0.02944 + "CE1" "CT" 0 1 131072 13 6 -0.27279 + "HE11" "HC" 0 1 131072 14 1 0.06660 + "HE12" "HC" 0 1 131072 15 1 0.06660 + "HE13" "HC" 0 1 131072 16 1 0.06660 + "CE2" "CT" 0 1 131072 17 6 -0.27279 + "HE21" "HC" 0 1 131072 18 1 0.06660 + "HE22" "HC" 0 1 131072 19 1 0.06660 + "HE23" "HC" 0 1 131072 20 1 0.06660 + "C" "C" 0 1 131072 21 6 0.65427 + "O" "OD" 0 1 131072 22 8 -0.61366 +!entry.B3L.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "N" "N" 0 -1 0.0 + "H" "H" 0 -1 0.0 + "CA" "BA" 0 -1 0.0 + "HA1" "HC" 0 -1 0.0 + "HA2" "HC" 0 -1 0.0 + "CB" "BB" 0 -1 0.0 + "HB1" "H1" 0 -1 0.0 + "CG" "2C" 0 -1 0.0 + "HG1" "HC" 0 -1 0.0 + "HG2" "HC" 0 -1 0.0 + "CD" "3C" 0 -1 0.0 + "HD" "HC" 0 -1 0.0 + "CE1" "CT" 0 -1 0.0 + "HE11" "HC" 0 -1 0.0 + "HE12" "HC" 0 -1 0.0 + "HE13" "HC" 0 -1 0.0 + "CE2" "CT" 0 -1 0.0 + "HE21" "HC" 0 -1 0.0 + "HE22" "HC" 0 -1 0.0 + "HE23" "HC" 0 -1 0.0 + "C" "C" 0 -1 0.0 + "O" "OD" 0 -1 0.0 +!entry.B3L.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.B3L.unit.childsequence single int + 2 +!entry.B3L.unit.connect array int + 1 + 2 +!entry.B3L.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 6 1 + 3 4 1 + 3 5 1 + 3 6 1 + 3 21 1 + 6 7 1 + 6 8 1 + 8 9 1 + 8 10 1 + 8 11 1 + 11 12 1 + 11 13 1 + 11 17 1 + 13 14 1 + 13 15 1 + 13 16 1 + 17 18 1 + 17 19 1 + 17 20 1 + 21 22 1 +!entry.B3L.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 + "R" 1 "A" 13 + "R" 1 "A" 14 + "R" 1 "A" 15 + "R" 1 "A" 16 + "R" 1 "A" 17 + "R" 1 "A" 18 + "R" 1 "A" 19 + "R" 1 "A" 20 + "R" 1 "A" 21 + "R" 1 "A" 22 +!entry.B3L.unit.name single str + "B3L" +!entry.B3L.unit.positions table dbl x dbl y dbl z + 4.504000 3.444000 -0.862000 + 0.750000 3.405000 -0.051000 + 2.090000 3.022000 -0.643000 + 3.243000 4.039000 -0.426000 + 2.380000 2.061000 -0.164000 + 1.969000 2.826000 -1.728000 + 4.482000 2.531000 -1.344000 + 0.619000 4.444000 0.582000 + 2.980000 5.416000 -1.120000 + 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0 1 131072 4 1 0.06454 + "CD" "CT" 0 1 131072 5 6 -0.06834 + "HD1" "HC" 0 1 131072 6 1 0.05207 + "HD2" "HC" 0 1 131072 7 1 0.05207 + "CG" "CT" 0 1 131072 8 6 -0.10778 + "HG1" "HC" 0 1 131072 9 1 0.07001 + "HG2" "HC" 0 1 131072 10 1 0.07001 + "CB" "BP" 0 1 131072 11 6 0.19488 + "HB" "H1" 0 1 131072 12 1 0.03588 + "CA" "AP" 0 1 131072 13 6 -0.31413 + "HA1" "HC" 0 1 131072 14 1 0.09698 + "HA2" "HC" 0 1 131072 15 1 0.09698 + "C" "C" 0 1 131072 16 6 0.72401 + "O" "OD" 0 1 131072 17 8 -0.67362 +!entry.B3P.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "N" "TN" 0 -1 0.0 + "CE" "CT" 0 -1 0.0 + "HE1" "H1" 0 -1 0.0 + "HE2" "H1" 0 -1 0.0 + "CD" "CT" 0 -1 0.0 + "HD1" "HC" 0 -1 0.0 + "HD2" "HC" 0 -1 0.0 + "CG" "CT" 0 -1 0.0 + "HG1" "HC" 0 -1 0.0 + "HG2" "HC" 0 -1 0.0 + "CB" "BP" 0 -1 0.0 + "HB" "H1" 0 -1 0.0 + "CA" "AP" 0 -1 0.0 + "HA1" "HC" 0 -1 0.0 + "HA2" "HC" 0 -1 0.0 + "C" "C" 0 -1 0.0 + "O" "OD" 0 -1 0.0 +!entry.B3P.unit.boundbox array dbl + -1.000000 + 0.0 + 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int flags int seq int elmnt dbl chg + "N" "N" 0 1 131072 1 7 -0.56392 + "H" "H" 0 1 131072 2 1 0.33641 + "CA" "BA" 0 1 131072 3 6 -0.31363 + "HA2" "HC" 0 1 131072 4 1 0.09461 + "HA3" "HC" 0 1 131072 5 1 0.09461 + "CB" "BB" 0 1 131072 6 6 0.30264 + "HB" "H1" 0 1 131072 7 1 0.03524 + "CG" "2C" 0 1 131072 8 6 -0.11461 + "HG2" "HC" 0 1 131072 9 1 0.06859 + "HG3" "HC" 0 1 131072 10 1 0.06859 + "CD" "2C" 0 1 131072 11 6 -0.16813 + "HD2" "HC" 0 1 131072 12 1 0.06748 + "HD3" "HC" 0 1 131072 13 1 0.06748 + "CE" "C" 0 1 131072 14 6 0.65217 + "OZ1" "OD" 0 1 131072 15 8 -0.63565 + "NZ2" "ND" 0 1 131072 16 7 -0.86821 + "HZ21" "H" 0 1 131072 17 1 0.41786 + "HZ22" "H" 0 1 131072 18 1 0.41786 + "C" "C" 0 1 131072 19 6 0.65427 + "O" "OD" 0 1 131072 20 8 -0.61366 +!entry.B3Q.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "N" "N" 0 -1 0.0 + "H" "H" 0 -1 0.0 + "CA" "BA" 0 -1 0.0 + "HA2" "HC" 0 -1 0.0 + "HA3" "HC" 0 -1 0.0 + "CB" "BB" 0 -1 0.0 + "HB" "H1" 0 -1 0.0 + "CG" "2C" 0 -1 0.0 + "HG2" "HC" 0 -1 0.0 + "HG3" "HC" 0 -1 0.0 + "CD" "2C" 0 -1 0.0 + "HD2" "HC" 0 -1 0.0 + "HD3" "HC" 0 -1 0.0 + "CE" "C" 0 -1 0.0 + "OZ1" "OD" 0 -1 0.0 + "NZ2" "ND" 0 -1 0.0 + "HZ21" "H" 0 -1 0.0 + "HZ22" "H" 0 -1 0.0 + "C" "C" 0 -1 0.0 + "O" "OD" 0 -1 0.0 +!entry.B3Q.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.B3Q.unit.childsequence single int + 2 +!entry.B3Q.unit.connect array int + 1 + 19 +!entry.B3Q.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 6 1 + 3 4 1 + 3 5 1 + 3 6 1 + 3 19 2 + 6 7 1 + 6 8 1 + 8 9 1 + 8 10 1 + 8 11 1 + 11 12 1 + 11 13 1 + 11 14 1 + 14 15 1 + 14 16 1 + 16 17 1 + 16 18 1 + 19 20 1 +!entry.B3Q.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 + "R" 1 "A" 13 + "R" 1 "A" 14 + "R" 1 "A" 15 + "R" 1 "A" 16 + "R" 1 "A" 17 + "R" 1 "A" 18 + "R" 1 "A" 19 + "R" 1 "A" 20 +!entry.B3Q.unit.name single str + "B3Q" +!entry.B3Q.unit.positions table dbl x dbl y dbl z + -4.184000 1.876000 1.013000 + -4.428000 1.855000 0.010000 + -1.768000 1.748000 0.740000 + -1.866000 1.579000 -0.355000 + -1.761000 2.846000 0.920000 + -3.001000 1.146000 1.452000 + -2.849000 1.259000 2.549000 + -3.180000 -0.356000 1.126000 + -3.324000 -0.472000 0.029000 + -2.274000 -0.918000 1.428000 + -4.384000 -0.963000 1.868000 + -5.306000 -0.417000 1.574000 + -4.229000 -0.825000 2.960000 + -4.633000 -2.439000 1.617000 + -5.572000 -2.973000 2.187000 + -3.855000 -3.181000 0.788000 + -3.054000 -2.780000 0.284000 + -4.063000 -4.181000 0.648000 + -0.425000 1.225000 1.205000 + -0.359000 0.406000 2.111000 +!entry.B3Q.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 19 0 0 0 0 +!entry.B3Q.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "B3Q" 1 21 1 "?" 0 +!entry.B3Q.unit.residuesPdbSequenceNumber array int + 0 +!entry.B3Q.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.B3Q.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.B3R.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "N" "N" 0 1 131072 1 7 -0.53035 + "H" "H" 0 1 131072 2 1 0.35312 + "CA" "BA" 0 1 131072 3 6 -0.43350 + "HA2" "HC" 0 1 131072 4 1 0.13573 + "HA3" "HC" 0 1 131072 5 1 0.13573 + "CB" "BY" 0 1 131072 6 6 0.15570 + "HB" "H1" 0 1 131072 7 1 0.09364 + "CG" "C8" 0 1 131072 8 6 -0.08511 + "HG2" "HC" 0 1 131072 9 1 0.06624 + "HG3" "HC" 0 1 131072 10 1 0.06624 + "CD" "C8" 0 1 131072 11 6 -0.06591 + "HD2" "HC" 0 1 131072 12 1 0.05947 + "HD3" "HC" 0 1 131072 13 1 0.05947 + "CE" "C8" 0 1 131072 14 6 0.04278 + "HE2" "H1" 0 1 131072 15 1 0.08402 + "HE3" "H1" 0 1 131072 16 1 0.08402 + "NZ" "N2" 0 1 131072 17 7 -0.50320 + "HZ" "TH" 0 1 131072 18 1 0.34138 + "CH" "CA" 0 1 131072 19 6 0.73067 + "NT1" "N2" 0 1 131072 20 7 -0.83691 + "HT11" "TH" 0 1 131072 21 1 0.44238 + "HT12" "TH" 0 1 131072 22 1 0.44238 + "NT2" "N2" 0 1 131072 23 7 -0.83691 + "HT21" "TH" 0 1 131072 24 1 0.44238 + "HT22" "TH" 0 1 131072 25 1 0.44238 + "C" "C" 0 1 131072 26 6 0.77694 + "O" "OD" 0 1 131072 27 8 -0.66278 +!entry.B3R.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "N" "N" 0 -1 0.0 + "H" "H" 0 -1 0.0 + "CA" "BA" 0 -1 0.0 + "HA2" "HC" 0 -1 0.0 + "HA3" "HC" 0 -1 0.0 + "CB" "BY" 0 -1 0.0 + "HB" "H1" 0 -1 0.0 + "CG" "C8" 0 -1 0.0 + "HG2" "HC" 0 -1 0.0 + "HG3" "HC" 0 -1 0.0 + "CD" "C8" 0 -1 0.0 + "HD2" "HC" 0 -1 0.0 + "HD3" "HC" 0 -1 0.0 + "CE" "C8" 0 -1 0.0 + "HE2" "H1" 0 -1 0.0 + "HE3" "H1" 0 -1 0.0 + "NZ" "N2" 0 -1 0.0 + "HZ" "TH" 0 -1 0.0 + "CH" "CA" 0 -1 0.0 + "NT1" "N2" 0 -1 0.0 + "HT11" "TH" 0 -1 0.0 + "HT12" "TH" 0 -1 0.0 + "NT2" "N2" 0 -1 0.0 + "HT21" "TH" 0 -1 0.0 + "HT22" "TH" 0 -1 0.0 + "C" "C" 0 -1 0.0 + "O" "OD" 0 -1 0.0 +!entry.B3R.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.B3R.unit.childsequence single int + 2 +!entry.B3R.unit.connect array int + 1 + 26 +!entry.B3R.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 6 1 + 3 4 1 + 3 5 1 + 3 6 2 + 3 26 1 + 6 7 1 + 6 8 1 + 8 9 1 + 8 10 1 + 8 11 1 + 11 12 1 + 11 13 1 + 11 14 1 + 14 15 1 + 14 16 1 + 14 17 1 + 17 18 1 + 17 19 1 + 19 20 1 + 19 23 1 + 20 21 1 + 20 22 1 + 23 24 1 + 23 25 1 + 26 27 1 +!entry.B3R.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 + "R" 1 "A" 13 + "R" 1 "A" 14 + "R" 1 "A" 15 + "R" 1 "A" 16 + "R" 1 "A" 17 + "R" 1 "A" 18 + "R" 1 "A" 19 + "R" 1 "A" 20 + "R" 1 "A" 21 + "R" 1 "A" 22 + "R" 1 "A" 23 + "R" 1 "A" 24 + "R" 1 "A" 25 + "R" 1 "A" 26 + "R" 1 "A" 27 +!entry.B3R.unit.name single str + "B3R" +!entry.B3R.unit.positions table dbl x dbl y dbl z + -4.081000 2.096000 0.946000 + -4.282000 2.092000 -0.067000 + -1.654000 1.989000 0.773000 + -1.705000 1.841000 -0.328000 + -1.663000 3.083000 0.974000 + -2.912000 1.366000 1.421000 + -2.807000 1.459000 2.525000 + -3.067000 -0.130000 1.060000 + -3.161000 -0.234000 -0.044000 + -2.171000 -0.698000 1.382000 + -4.295000 -0.757000 1.738000 + -5.216000 -0.225000 1.415000 + -4.195000 -0.659000 2.842000 + -4.429000 -2.240000 1.382000 + -4.532000 -2.348000 0.280000 + -3.499000 -2.755000 1.670000 + -5.623000 -2.788000 2.008000 + -6.523000 -2.362000 1.737000 + -5.669000 -3.867000 2.956000 + -6.936000 -4.289000 3.442000 + -7.798000 -3.828000 3.116000 + -7.010000 -5.058000 4.124000 + -4.602000 -4.462000 3.385000 + -3.658000 -4.207000 3.083000 + -4.682000 -5.230000 4.067000 + -0.329000 1.465000 1.285000 + -0.296000 0.629000 2.177000 +!entry.B3R.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 26 0 0 0 0 +!entry.B3R.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "B3R" 1 28 1 "?" 0 +!entry.B3R.unit.residuesPdbSequenceNumber array int + 0 +!entry.B3R.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.B3R.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.B3S.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "N" "N" 0 1 131072 1 7 -0.56392 + "H" "H" 0 1 131072 2 1 0.33641 + "CA" "BA" 0 1 131072 3 6 -0.30707 + "HA1" "HC" 0 1 131072 4 1 0.09333 + "HA2" "HC" 0 1 131072 5 1 0.09333 + "CB" "BB" 0 1 131072 6 6 0.31657 + "HB" "H1" 0 1 131072 7 1 0.04925 + "CG" "2C" 0 1 131072 8 6 -0.04854 + "HG1" "H1" 0 1 131072 9 1 0.09850 + "HG2" "H1" 0 1 131072 10 1 0.09850 + "OE" "OA" 0 1 131072 11 8 -0.58327 + "HE" "HO" 0 1 131072 12 1 0.37630 + "C" "C" 0 1 131072 13 6 0.65427 + "O" "OD" 0 1 131072 14 8 -0.61366 +!entry.B3S.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "N" "N" 0 -1 0.0 + "H" "H" 0 -1 0.0 + "CA" "BA" 0 -1 0.0 + "HA1" "HC" 0 -1 0.0 + "HA2" "HC" 0 -1 0.0 + "CB" "BB" 0 -1 0.0 + "HB" "H1" 0 -1 0.0 + "CG" "2C" 0 -1 0.0 + "HG1" "H1" 0 -1 0.0 + "HG2" "H1" 0 -1 0.0 + "OE" "OA" 0 -1 0.0 + "HE" "HO" 0 -1 0.0 + "C" "C" 0 -1 0.0 + "O" "OD" 0 -1 0.0 +!entry.B3S.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.B3S.unit.childsequence single int + 2 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-0.343000 0.094000 + 3.116000 -1.490000 0.518000 +!entry.B3S.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 13 0 0 0 0 +!entry.B3S.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "B3S" 1 15 1 "?" 0 +!entry.B3S.unit.residuesPdbSequenceNumber array int + 0 +!entry.B3S.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.B3S.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.B3T.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "N" "N" 0 1 131072 1 7 -0.56392 + "H" "H" 0 1 131072 2 1 0.33641 + "CA" "BA" 0 1 131072 3 6 -0.23974 + "HA1" "HC" 0 1 131072 4 1 0.08040 + "HA2" "HC" 0 1 131072 5 1 0.08040 + "CB" "BB" 0 1 131072 6 6 0.21704 + "HB" "H1" 0 1 131072 7 1 0.07764 + "CG" "3C" 0 1 131072 8 6 0.10711 + "HG" "H1" 0 1 131072 9 1 0.09572 + "OD1" "OA" 0 1 131072 10 8 -0.56426 + "HD1" "HO" 0 1 131072 11 1 0.35433 + "CD2" "CT" 0 1 131072 12 6 -0.37790 + "HD21" "HC" 0 1 131072 13 1 0.11872 + "HD22" "HC" 0 1 131072 14 1 0.11872 + "HD23" "HC" 0 1 131072 15 1 0.11872 + "C" "C" 0 1 131072 16 6 0.65427 + "O" "OD" 0 1 131072 17 8 -0.61366 +!entry.B3T.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "N" "N" 0 -1 0.0 + "H" "H" 0 -1 0.0 + "CA" "BA" 0 -1 0.0 + "HA1" "HC" 0 -1 0.0 + "HA2" "HC" 0 -1 0.0 + "CB" "BB" 0 -1 0.0 + "HB" "H1" 0 -1 0.0 + "CG" "3C" 0 -1 0.0 + "HG" "H1" 0 -1 0.0 + "OD1" "OA" 0 -1 0.0 + "HD1" "HO" 0 -1 0.0 + "CD2" "CT" 0 -1 0.0 + "HD21" "HC" 0 -1 0.0 + "HD22" "HC" 0 -1 0.0 + "HD23" "HC" 0 -1 0.0 + "C" "C" 0 -1 0.0 + "O" "OD" 0 -1 0.0 +!entry.B3T.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.B3T.unit.childsequence single int + 2 +!entry.B3T.unit.connect array int + 1 + 2 +!entry.B3T.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 6 1 + 3 4 1 + 3 5 1 + 3 6 1 + 3 16 1 + 6 7 1 + 6 8 1 + 8 9 1 + 8 10 1 + 8 12 1 + 10 11 1 + 12 13 1 + 12 14 1 + 12 15 1 + 16 17 1 +!entry.B3T.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 + "R" 1 "A" 13 + "R" 1 "A" 14 + "R" 1 "A" 15 + "R" 1 "A" 16 + "R" 1 "A" 17 +!entry.B3T.unit.name single str + "B3T" +!entry.B3T.unit.positions table dbl x dbl y dbl z + 4.490000 3.544000 -1.007000 + 0.736000 3.596000 -0.386000 + 2.091000 3.191000 -0.925000 + 3.224000 4.245000 -0.823000 + 2.383000 2.306000 -0.317000 + 2.003000 2.860000 -1.983000 + 4.657000 3.065000 -1.906000 + 0.583000 4.678000 0.165000 + 3.157000 5.372000 -1.897000 + 3.182000 4.702000 0.190000 + 4.252000 6.237000 -1.717000 + 4.992000 5.902000 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131072 5 1 0.08710 + "CB" "BB" 0 1 131072 6 6 0.31071 + "HB" "H1" 0 1 131072 7 1 0.04272 + "CG" "TA" 0 1 131072 8 6 -0.16893 + "HG2" "HC" 0 1 131072 9 1 0.08671 + "HG3" "HC" 0 1 131072 10 1 0.08671 + "CD" "CC" 0 1 131072 11 6 0.02244 + "NE1" "NA" 0 1 131072 12 7 -0.26891 + "HE1" "H" 0 1 131072 13 1 0.34722 + "CZ1" "CR" 0 1 131072 14 6 0.15083 + "HZ1" "H5" 0 1 131072 15 1 0.13815 + "NZ2" "NB" 0 1 131072 16 7 -0.61195 + "CE2" "CV" 0 1 131072 17 6 0.01449 + "HE2" "H4" 0 1 131072 18 1 0.13624 + "C" "C" 0 1 131072 19 6 0.65427 + "O" "OD" 0 1 131072 20 8 -0.61366 +!entry.BHE.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "N" "N" 0 -1 0.0 + "H" "H" 0 -1 0.0 + "CA" "BA" 0 -1 0.0 + "HA2" "HC" 0 -1 0.0 + "HA3" "HC" 0 -1 0.0 + "CB" "BB" 0 -1 0.0 + "HB" "H1" 0 -1 0.0 + "CG" "TA" 0 -1 0.0 + "HG2" "HC" 0 -1 0.0 + "HG3" "HC" 0 -1 0.0 + "CD" "CC" 0 -1 0.0 + "NE1" "NA" 0 -1 0.0 + "HE1" "H" 0 -1 0.0 + "CZ1" "CR" 0 -1 0.0 + "HZ1" "H5" 0 -1 0.0 + "NZ2" "NB" 0 -1 0.0 + "CE2" "CV" 0 -1 0.0 + "HE2" "H4" 0 -1 0.0 + "C" "C" 0 -1 0.0 + "O" "OD" 0 -1 0.0 +!entry.BHE.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.BHE.unit.childsequence single int + 2 +!entry.BHE.unit.connect array int + 1 + 19 +!entry.BHE.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 6 1 + 3 4 1 + 3 5 1 + 3 6 1 + 3 19 1 + 6 7 1 + 6 8 1 + 8 9 1 + 8 10 1 + 8 11 1 + 11 12 1 + 11 17 1 + 12 13 1 + 12 14 1 + 14 15 1 + 14 16 1 + 16 17 1 + 17 18 1 + 19 20 1 +!entry.BHE.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 + "R" 1 "A" 13 + "R" 1 "A" 14 + "R" 1 "A" 15 + "R" 1 "A" 16 + "R" 1 "A" 17 + "R" 1 "A" 18 + "R" 1 "A" 19 + "R" 1 "A" 20 +!entry.BHE.unit.name single str + "BHE" +!entry.BHE.unit.positions table dbl x dbl y dbl z + -3.717000 0.637000 -0.072000 + -3.793000 1.410000 -0.752000 + -1.537000 1.244000 0.822000 + -1.460000 2.075000 0.087000 + -2.050000 1.639000 1.726000 + -2.389000 0.110000 0.215000 + -2.443000 -0.715000 0.961000 + -1.744000 -0.449000 -1.074000 + -0.721000 -0.808000 -0.833000 + -1.655000 0.349000 -1.842000 + -2.514000 -1.604000 -1.653000 + -3.760000 -1.542000 -2.152000 + -4.384000 -0.708000 -2.221000 + -4.047000 -2.791000 -2.563000 + -4.986000 -3.075000 -3.018000 + -3.027000 -3.648000 -2.348000 + -2.061000 -2.901000 -1.778000 + -1.094000 -3.280000 -1.475000 + -0.163000 0.775000 1.238000 + -0.068000 -0.105000 2.082000 +!entry.BHE.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 19 0 0 0 0 +!entry.BHE.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "BHE" 1 21 1 "?" 0 +!entry.BHE.unit.residuesPdbSequenceNumber array int + 0 +!entry.BHE.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.BHE.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.BHP.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "N" "N" 0 1 131072 1 7 -0.53035 + "H" "H" 0 1 131072 2 1 0.35312 + "CA" "BA" 0 1 131072 3 6 -0.35257 + "HA2" "HC" 0 1 131072 4 1 0.12262 + "HA3" "HC" 0 1 131072 5 1 0.12262 + "CB" "BY" 0 1 131072 6 6 0.16901 + "HB" "H1" 0 1 131072 7 1 0.07949 + "CG" "C8" 0 1 131072 8 6 -0.15162 + "HG2" "HC" 0 1 131072 9 1 0.11388 + "HG3" "HC" 0 1 131072 10 1 0.11388 + "CD" "CC" 0 1 131072 11 6 0.06939 + "NE1" "NA" 0 1 131072 12 7 -0.13475 + "HE1" "H" 0 1 131072 13 1 0.37987 + "CZ1" "CR" 0 1 131072 14 6 -0.04216 + "HZ1" "H5" 0 1 131072 15 1 0.23231 + "NZ2" "NA" 0 1 131072 16 7 -0.15410 + "HZ2" "H" 0 1 131072 17 1 0.40523 + "CE2" "CW" 0 1 131072 18 6 -0.12070 + "HE2" "H4" 0 1 131072 19 1 0.21067 + "C" "C" 0 1 131072 20 6 0.77694 + "O" "OD" 0 1 131072 21 8 -0.66278 +!entry.BHP.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "N" "N" 0 -1 0.0 + "H" "H" 0 -1 0.0 + "CA" "BA" 0 -1 0.0 + "HA2" "HC" 0 -1 0.0 + "HA3" "HC" 0 -1 0.0 + "CB" "BY" 0 -1 0.0 + "HB" "H1" 0 -1 0.0 + "CG" "C8" 0 -1 0.0 + "HG2" "HC" 0 -1 0.0 + "HG3" "HC" 0 -1 0.0 + "CD" "CC" 0 -1 0.0 + "NE1" "NA" 0 -1 0.0 + "HE1" "H" 0 -1 0.0 + "CZ1" "CR" 0 -1 0.0 + "HZ1" "H5" 0 -1 0.0 + "NZ2" "NA" 0 -1 0.0 + "HZ2" "H" 0 -1 0.0 + "CE2" "CW" 0 -1 0.0 + "HE2" "H4" 0 -1 0.0 + "C" "C" 0 -1 0.0 + "O" "OD" 0 -1 0.0 +!entry.BHP.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.BHP.unit.childsequence single int + 2 +!entry.BHP.unit.connect array int + 1 + 20 +!entry.BHP.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 6 1 + 3 4 1 + 3 5 1 + 3 6 1 + 3 20 1 + 6 7 1 + 6 8 1 + 8 9 1 + 8 10 1 + 8 11 1 + 11 12 1 + 11 18 1 + 12 13 1 + 12 14 1 + 14 15 1 + 14 16 1 + 16 17 1 + 16 18 1 + 18 19 1 + 20 21 1 +!entry.BHP.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 + "R" 1 "A" 13 + "R" 1 "A" 14 + "R" 1 "A" 15 + "R" 1 "A" 16 + "R" 1 "A" 17 + "R" 1 "A" 18 + "R" 1 "A" 19 + "R" 1 "A" 20 + "R" 1 "A" 21 +!entry.BHP.unit.name single str + "BHP" +!entry.BHP.unit.positions table dbl x dbl y dbl z + -3.689000 0.438000 -0.101000 + -3.740000 1.124000 -0.871000 + -1.547000 1.162000 0.798000 + -1.443000 1.899000 -0.028000 + -2.096000 1.659000 1.628000 + -2.373000 -0.041000 0.299000 + -2.455000 -0.771000 1.135000 + -1.677000 -0.747000 -0.888000 + -0.663000 -1.068000 -0.565000 + -1.558000 -0.046000 -1.743000 + -2.421000 -1.969000 -1.354000 + -3.650000 -1.973000 -1.906000 + -4.270000 -1.156000 -2.098000 + -3.923000 -3.263000 -2.176000 + -4.843000 -3.607000 -2.629000 + -2.907000 -4.071000 -1.817000 + -2.864000 -5.109000 -1.920000 + -1.958000 -3.268000 -1.303000 + -1.004000 -3.607000 -0.919000 + -0.190000 0.755000 1.320000 + -0.126000 -0.017000 2.267000 +!entry.BHP.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 20 0 0 0 0 +!entry.BHP.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "BHP" 1 22 1 "?" 0 +!entry.BHP.unit.residuesPdbSequenceNumber array int + 0 +!entry.BHP.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.BHP.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.BHZ.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "N" "N" 0 1 131072 1 7 -0.56392 + "H" "H" 0 1 131072 2 1 0.33641 + "CA" "BA" 0 1 131072 3 6 -0.35867 + "HA2" "HC" 0 1 131072 4 1 0.11091 + "HA3" "HC" 0 1 131072 5 1 0.11091 + "CB" "BB" 0 1 131072 6 6 0.30558 + "HB" "H1" 0 1 131072 7 1 0.03207 + "CG" "TA" 0 1 131072 8 6 -0.17654 + "HG2" "HC" 0 1 131072 9 1 0.08038 + "HG3" "HC" 0 1 131072 10 1 0.08038 + "CD" "CC" 0 1 131072 11 6 0.30361 + "NE1" "NB" 0 1 131072 12 7 -0.62245 + "CZ1" "CR" 0 1 131072 13 6 0.11411 + "HZ1" "H5" 0 1 131072 14 1 0.14997 + "NZ2" "NA" 0 1 131072 15 7 -0.25364 + "HZ2" "H" 0 1 131072 16 1 0.37066 + "CE2" "CW" 0 1 131072 17 6 -0.23785 + "HE2" "H4" 0 1 131072 18 1 0.17747 + "C" "C" 0 1 131072 19 6 0.65427 + "O" "OD" 0 1 131072 20 8 -0.61366 +!entry.BHZ.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "N" "N" 0 -1 0.0 + "H" "H" 0 -1 0.0 + "CA" "BA" 0 -1 0.0 + "HA2" "HC" 0 -1 0.0 + "HA3" "HC" 0 -1 0.0 + "CB" "BB" 0 -1 0.0 + "HB" "H1" 0 -1 0.0 + "CG" "TA" 0 -1 0.0 + "HG2" "HC" 0 -1 0.0 + "HG3" "HC" 0 -1 0.0 + "CD" "CC" 0 -1 0.0 + "NE1" "NB" 0 -1 0.0 + "CZ1" "CR" 0 -1 0.0 + "HZ1" "H5" 0 -1 0.0 + "NZ2" "NA" 0 -1 0.0 + "HZ2" "H" 0 -1 0.0 + "CE2" "CW" 0 -1 0.0 + "HE2" "H4" 0 -1 0.0 + "C" "C" 0 -1 0.0 + "O" "OD" 0 -1 0.0 +!entry.BHZ.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.BHZ.unit.childsequence single int + 2 +!entry.BHZ.unit.connect array int + 1 + 19 +!entry.BHZ.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 6 1 + 3 4 1 + 3 5 1 + 3 6 1 + 3 19 1 + 6 7 1 + 6 8 1 + 8 9 1 + 8 10 1 + 8 11 1 + 11 12 1 + 11 17 1 + 12 13 1 + 13 14 1 + 13 15 1 + 15 16 1 + 15 17 1 + 17 18 1 + 19 20 1 +!entry.BHZ.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 + "R" 1 "A" 13 + "R" 1 "A" 14 + "R" 1 "A" 15 + "R" 1 "A" 16 + "R" 1 "A" 17 + "R" 1 "A" 18 + "R" 1 "A" 19 + "R" 1 "A" 20 +!entry.BHZ.unit.name single str + "BHZ" +!entry.BHZ.unit.positions table dbl x dbl y dbl z + -3.709000 0.610000 -0.050000 + -3.790000 1.334000 -0.781000 + -1.524000 1.280000 0.790000 + -1.454000 2.059000 -0.001000 + -2.030000 1.734000 1.669000 + -2.378000 0.107000 0.267000 + -2.427000 -0.665000 1.067000 + -1.745000 -0.536000 -0.987000 + -0.719000 -0.884000 -0.741000 + -1.669000 0.213000 -1.804000 + -2.538000 -1.714000 -1.478000 + -3.810000 -1.650000 -1.919000 + -4.116000 -2.918000 -2.259000 + -5.077000 -3.219000 -2.655000 + -3.090000 -3.764000 -2.052000 + -3.074000 -4.791000 -2.236000 + -2.090000 -3.015000 -1.561000 + -1.113000 -3.390000 -1.286000 + -0.146000 0.841000 1.224000 + -0.042000 0.020000 2.124000 +!entry.BHZ.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 19 0 0 0 0 +!entry.BHZ.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "BHZ" 1 21 1 "?" 0 +!entry.BHZ.unit.residuesPdbSequenceNumber array int + 0 +!entry.BHZ.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.BHZ.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 diff --git dat/leap/parm/frcmod.ff15ipq-m.dat dat/leap/parm/frcmod.ff15ipq-m.dat new file mode 100644 index 0000000000..84bd71c862 --- /dev/null +++ dat/leap/parm/frcmod.ff15ipq-m.dat @@ -0,0 +1,371 @@ +ff15ipq-m extended parameter set for artificial residues + +MASS +AB 12.0100 0.3600 AIB (2019) +BA 12.0100 0.3600 general C-alpha for Beta3 (2019) +BB 12.0100 0.3600 general C-beta for Beta3 (2019) +BX 12.0100 0.3600 C-beta carbon for negative Beta3 (2019) +BY 12.0100 0.3600 C-beta for positive Beta3 (2019) +AG 12.0100 0.3600 B3G C-alpha (2019) +BG 12.0100 0.3600 B3G (2019) +AP 12.0100 0.3600 B3P C-alpha (2019) +BP 12.0100 0.3600 B3P (2019) +B1 12.0100 0.3600 BCY (2019) +B2 12.0100 0.3600 APC (2019) +NY 14.0100 0.5300 sp3 N in 5 mem ring for APC, Beta3 (2019) + +BOND +C -AB 317.0000 1.5220 AIB (2019) +AB-CT 310.0000 1.5260 AIB (2019) +AB-N 337.0000 1.4490 AIB (2019) +BA-C 317.0000 1.5220 general Beta3 backbone (2019) +BA-HC 340.0000 1.0900 general Beta3 backbone (2019) +BA-BB 310.0000 1.5260 general Beta3 backbone (2019) +BB-N 337.0000 1.4490 general Beta3 backbone (2019) +BB-H1 340.0000 1.0900 general Beta3 backbone (2019) +BB-CT 310.0000 1.5260 B3A, two, three (2019) +BB-3C 310.0000 1.5260 three-branched Beta3 (2019) +BB-2C 310.0000 1.5260 two-branched Beta3 (2019) +BB-TA 310.0000 1.5260 aromatic Beta3 (2019) +BA-BY 310.0000 1.5260 positive charged Beta3 (2019) +BY-H1 340.0000 1.0900 positive charged Beta3 (2019) +BY-N 337.0000 1.4490 positive charged Beta3 (2019) +BY-C8 310.0000 1.5260 positive charged Beta3 (2019) +BA-BX 310.0000 1.5260 negative charged Beta3 (2019) +BX-H1 340.0000 1.0900 negative charged Beta3 (2019) +BX-N 337.0000 1.4490 negative charged Beta3 (2019) +BX-2C 310.0000 1.5260 negative charged Beta3 (2019) +AG-C 317.0000 1.5220 B3G (2019) +AG-HC 340.0000 1.0900 B3G (2019) +BG-AG 310.0000 1.5260 B3G (2019) +BG-CT 310.0000 1.5260 B3G (2019) +BG-N 337.0000 1.4490 B3G (2019) +BG-H1 340.0000 1.0900 B3G (2019) +AP-C 317.0000 1.5220 B3P (2019) +AP-HC 340.0000 1.0900 B3P (2019) +BP-AP 310.0000 1.5260 B3P (2019) +BP-CT 310.0000 1.5260 B3P (2019) +BP-TN 337.0000 1.4490 B3P (2019) +BP-H1 340.0000 1.0900 B3P (2019) +B1-B1 310.0000 1.5260 BCY (2019) +B1-CT 310.0000 1.5260 BCY (2019) +B1-N 337.0000 1.4490 BCY (2019) +B1-H1 340.0000 1.0900 BCY (2019) +B1-C 317.0000 1.5220 BCY (2019) +B1-HC 340.0000 1.0900 BCY (2019) +B2-B2 310.0000 1.5260 APC (2019) +B2-CT 310.0000 1.5260 APC (2019) +NY-CT 367.0000 1.4710 APC (2019) +NY-H 434.0000 1.0100 APC (2019) +B2-N 337.0000 1.4490 APC (2019) +B2-H1 340.0000 1.0900 APC (2019) +B2-C 317.0000 1.5220 APC (2019) +B2-HC 340.0000 1.0900 APC (2019) + +ANGLE +CT-AB-CT 50.0 109.50 AIB (2019) +AB-CT-HC 50.0 109.50 AIB (2019) +C -AB-CT 63.0 111.10 AIB (2019) +CT-AB-N 80.0 109.70 AIB (2019) +AB-C -OD 80.0 120.40 AIB (2019) +AB-N -H 50.0 118.04 AIB (2019) +C -N -AB 50.0 121.90 AIB (2019) +AB-C -N 70.0 116.60 AIB (2019) +C -AB-N 63.0 110.10 AIB (2019) +OD-C -BA 80.0 120.40 general Beta3 backbone (2019) +C -BA-HC 50.0 109.50 general Beta3 backbone (2019) +HC-BA-HC 39.0 107.58 general Beta3 backbone (2019) +BB-N -H 50.0 118.04 general Beta3 backbone (2019) +N -BB-H1 50.0 109.50 general Beta3 backbone (2019) +BA-BB-H1 46.9 109.56 general Beta3 backbone (2019) +C -BA-BB 65.3 111.04 general Beta3 backbone (2019) +BA-BB-N 83.2 111.61 general Beta3 backbone (2019) +BB-BA-HC 46.8 109.80 general Beta3 backbone (2019) +BA-C -N 70.0 116.60 general Beta3 backbone (2019) +C -N -BB 50.0 121.90 general Beta3 backbone (2019) +BA-BB-CT 64.9 111.51 B3A, two, three (2019) +CT-BB-H1 50.0 109.50 B3A, two, three (2019) +BB-CT-HC 50.0 109.50 B3A, two, three (2019) +CT-BB-N 80.0 109.70 B3A, two, three (2019) +BA-BB-3C 64.9 111.51 three-branched Beta3 (2019) +BB-3C-CT 40.0 109.50 three-branched Beta3 (2019) +BB-3C-HC 50.0 109.50 three-branched Beta3 (2019) +BB-3C-OA 50.0 109.50 three-branched Beta3 (2019) +BB-3C-2C 40.0 109.50 three-branched Beta3 (2019) +BB-3C-H1 50.0 109.50 three-branched Beta3 (2019) +N -BB-3C 80.0 109.70 three-branched Beta3 (2019) +3C-BB-H1 50.0 109.50 three-branched Beta3 (2019) +BA-BB-2C 64.9 111.51 two-branched Beta3 (2019) +BB-2C-C 63.0 111.10 two-branched Beta3 (2019) +BB-2C-SH 50.0 108.60 two-branched Beta3 (2019) +BB-2C-3C 40.0 109.50 two-branched Beta3 (2019) +BB-2C-OA 50.0 109.50 two-branched Beta3 (2019) +BB-2C-2C 40.0 109.50 two-branched Beta3 (2019) +BB-2C-H1 50.0 109.50 two-branched Beta3 (2019) +BB-2C-HC 50.0 109.50 two-branched Beta3 (2019) +N -BB-2C 80.0 109.70 two-branched Beta3 (2019) +2C-BB-H1 50.0 109.50 two-branched Beta3 (2019) +BA-BB-TA 64.9 111.51 aromatic Beta3 (2019) +BB-TA-CC 63.0 113.10 aromatic Beta3 (2019) +BB-TA-CA 63.0 114.00 aromatic Beta3 (2019) +BB-TA-C* 63.0 115.60 aromatic Beta3 (2019) +BB-TA-HC 50.0 109.50 aromatic Beta3 (2019) +N -BB-TA 80.0 109.70 aromatic Beta3 (2019) +TA-BB-H1 50.0 109.50 aromatic Beta3 (2019) +BA-BY-H1 46.9 109.56 positive charged Beta3 (2019) +C -BA-BY 65.3 111.04 positive charged Beta3 (2019) +BA-BY-N 83.2 111.61 positive charged Beta3 (2019) +BY-BA-HC 46.8 109.80 positive charged Beta3 (2019) +BA-BY-C8 64.9 111.51 positive charged Beta3 (2019) +BY-N -H 50.0 118.04 positive charged Beta3 (2019) +N -BY-H1 50.0 109.50 positive charged Beta3 (2019) +BY-C8-C8 40.0 109.50 postiive charged Beta3 (2019) +BY-C8-CC 63.0 113.10 postiive charged Beta3 (2019) +BY-C8-HC 50.0 109.50 postiive charged Beta3 (2019) +N -BY-C8 80.0 109.70 postiive charged Beta3 (2019) +C8-BY-H1 50.0 109.50 postiive charged Beta3 (2019) +C -N -BY 50.0 121.90 negative charged Beta3 (2019) +BA-BX-H1 46.9 109.56 negative charged Beta3 (2019) +C -BA-BX 65.3 111.04 negative charged Beta3 (2019) +BA-BX-N 83.2 111.61 negative charged Beta3 (2019) +BX-BA-HC 46.8 109.80 negative charged Beta3 (2019) +BA-BX-2C 64.9 111.51 negative charged Beta3 (2019) +BX-N -H 50.0 118.04 negative charged Beta3 (2019) +N -BX-H1 50.0 109.50 negative charged Beta3 (2019) +BX-2C-2C 40.0 109.50 negative charged Beta3 (2019) +BX-2C-CO 63.0 111.10 negative charged Beta3 (2019) +BX-2C-HC 50.0 109.50 negative charged Beta3 (2019) +N -BX-2C 80.0 109.70 negative charged Beta3 (2019) +2C-BX-H1 50.0 109.50 negative charged Beta3 (2019) +C -N -BX 50.0 121.90 negative charged Beta3 (2019) +AG-C -N 70.0 116.60 B3G (2019) +OD-C -AG 80.0 120.40 B3G (2019) +C -AG-HC 50.0 109.50 B3G (2019) +HC-AG-HC 39.0 107.58 B3G (2019) +BG-AG-HC 46.8 109.80 B3G (2019) +C -AG-BG 65.3 111.04 B3G (2019) +AG-BG-H1 46.9 109.56 B3G (2019) +AG-BG-N 83.2 111.61 B3G (2019) +H1-BG-N 50.0 109.50 B3G (2019) +C -N -BG 50.0 121.90 B3G (2019) +BG-N -H 50.0 118.04 B3G (2019) +H1-BG-H1 35.0 109.50 B3G (2019) +AP-C -N 70.0 116.60 B3P (2019) +OD-C -AP 80.0 120.40 B3P (2019) +C -AP-HC 50.0 109.50 B3P (2019) +HC-AP-HC 39.0 107.58 B3P (2019) +BP-AP-HC 46.8 109.80 B3P (2019) +C -AP-BP 65.3 111.04 B3P (2019) +AP-BP-H1 46.9 109.56 B3P (2019) +AP-BP-TN 83.2 111.61 B3P (2019) +H1-BP-TN 50.0 109.50 B3P (2019) +C -TN-BP 50.0 121.90 B3P (2019) +BP-TN-CT 50.0 118.00 B3P (2019) +AP-BP-CT 64.9 111.51 B3P (2019) +CT-BP-H1 50.0 109.50 B3P (2019) +BP-CT-HC 50.0 109.50 B3P (2019) +CT-BP-TN 80.0 109.70 B3P (2019) +CT-CT-BP 40.0 109.50 B3P (2019) +B1-B1-HC 46.8 109.80 BCY (2019) +C -B1-B1 65.3 111.04 BCY (2019) +B1-B1-H1 46.9 109.56 BCY (2019) +B1-B1-TN 83.2 111.61 BCY (2019) +HC-B1-CT 39.0 107.58 BCY (2019) +C -B1-HC 50.0 109.50 BCY (2019) +B1-C -OD 80.0 120.40 BCY (2019) +B1-C -TN 70.0 116.60 BCY (2019) +H1-B1-TN 50.0 109.50 BCY (2019) +C -N -B1 50.0 121.90 BCY (2019) +B1-TN -H 50.0 118.00 BCY (2019) +B1-B1-CT 64.9 111.51 BCY (2019) +CT-B1-H1 50.0 109.50 BCY (2019) +B1-CT-HC 50.0 109.50 BCY (2019) +CT-B1-TN 80.0 109.70 BCY (2019) +C -B1-CT 65.3 111.04 BCY (2019) +CT-CT-B1 40.0 109.50 BCY (2019) +B2-B2-HC 46.8 109.80 APC (2019) +C -B2-B2 65.3 111.04 APC (2019) +B2-B2-H1 46.9 109.56 APC (2019) +B2-B2-N 83.2 111.61 APC (2019) +B2-B2-CT 64.9 111.51 APC (2019) +HC-B2-CT 39.0 107.58 APC (2019) +C -B2-HC 50.0 109.50 APC (2019) +CT-B2-H1 50.0 109.50 APC (2019) +H1-B2-N 50.0 109.50 APC (2019) +B2-C -OD 80.0 120.40 APC (2019) +B2-C -N 70.0 116.60 APC (2019) +C -N -B2 50.0 121.90 APC (2019) +B2-N -H 50.0 118.00 APC (2019) +B2-CT-H1 50.0 109.50 APC (2019) +CT-B2-N 80.0 109.70 APC (2019) +C -B2-CT 65.3 111.04 APC (2019) +H -NY-H 40.0 108.30 APC (2019) +CT-NY-H 46.2 110.11 APC (2019) +CT-NY-CT 64.5 109.66 APC (2019) +H1-CT-NY 60.1 108.01 APC (2019) +B2-CT-NY 81.0 114.21 APC (2019) + +DIHEDRAL +X -AB-CT-X 1 0.15168 0.0 3.0 AIB (2019), Fit by mdgx +X -AB-C -X 1 -1.41987 0.0 2.0 AIB (2019), Fit by mdgx +X -N -AB-X 1 1.80377 0.0 2.0 AIB (2019), Fit by mdgx +X -BB-N -X 1 0.78505 0.0 2.0 Beta3 (2019), Fit by mdgx +X -C -BA-X 1 1.54943 180.0 2.0 Beta3 (2019), Fit by mdgx +X -C -AP-X 1 0.34657 180.0 2.0 B3P (2019), Fit by mdgx +X -C -AG-X 1 0.48965 180.0 2.0 B3G (2019), Fit by mdgx +X -BB-BA-X 1 0.12259 0.0 3.0 Beta3 (2019), Fit by mdgx +X -CT-BB-X 1 0.45915 0.0 3.0 B3A, two, three (2019), Fit by mdgx +X -2C-BB-X 1 0.24198 0.0 3.0 two-branched, Fit by mdgx +X -3C-BB-X 1 0.21317 0.0 3.0 three-branched, Fit by mdgx +X -TA-BB-X 1 0.21707 0.0 3.0 aromatic, Fit by mdgx +X -BX-N -X 1 0.24736 0.0 2.0 negative, Fit by mdgx +X -BX-BA-X 1 0.86522 0.0 3.0 negative, Fit by mdgx +X -2C-BX-X 1 0.15963 0.0 3.0 negative, Fit by mdgx +X -BY-BA-X 1 0.14922 0.0 3.0 positive, Fit by mdgx +X -BY-N -X 1 1.05272 0.0 2.0 positive, Fit by mdgx +X -C8-BY-X 1 0.14383 0.0 3.0 positive, Fit by mdgx +X -BG-N -X 1 0.41856 0.0 2.0 B3G (2019), Fit by mdgx +X -BG-AG-X 1 0.20644 0.0 3.0 B3G (2019), Fit by mdgx +X -BP-TN-X 1 -1.17320 0.0 2.0 B3P (2019), Fit by mdgx +X -BP-AP-X 1 0.16827 0.0 3.0 B3P (2019), Fit by mdgx +X -CT-BP-X 1 0.18925 0.0 3.0 B3P (2019), Fit by mdgx +X -B1-N -X 1 0.75250 0.0 2.0 BCY (2019), Fit by mdgx +X -C -B1-X 1 0.68198 180.0 2.0 BCY (2019), Fit by mdgx +X -B1-B1-X 1 -0.13851 0.0 3.0 BCY (2019), Fit by mdgx +X -CT-B1-X 1 0.30287 0.0 3.0 BCY (2019), Fit by mdgx +X -CT-NY-X 9 1.400 0.0 3.0 APC (2019), from GAFF +X -B2-N -X 1 -0.15086 0.0 2.0 APC (2019), Fit by mdgx +X -C -B2-X 1 0.21189 180.0 2.0 APC (2019), Fit by mdgx +X -B2-B2-X 1 -0.68524 0.0 3.0 APC (2019), Fit by mdgx +X -CT-B2-X 1 0.46925 0.0 3.0 APC (2019), Fit by mdgx +C -N -AB-C 1 -0.04538 0.0 -4.0 AIB (2019), Fit by mdgx +C -N -AB-C 1 -1.67967 0.0 -3.0 AIB (2019), Fit by mdgx +C -N -AB-C 1 -0.07668 0.0 -2.0 AIB (2019), Fit by mdgx +C -N -AB-C 1 1.77872 0.0 1.0 AIB (2019), Fit by mdgx +N -AB-C -N 1 0.24932 0.0 -4.0 AIB (2019), Fit by mdgx +N -AB-C -N 1 -0.63779 0.0 -3.0 AIB (2019), Fit by mdgx +N -AB-C -N 1 -0.99232 0.0 -2.0 AIB (2019), Fit by mdgx +N -AB-C -N 1 -3.99232 0.0 1.0 AIB (2019), Fit by mdgx +CT-AB-N -C 1 -0.17513 0.0 -4.0 AIB (2019), Fit by mdgx +CT-AB-N -C 1 1.03065 0.0 -3.0 AIB (2019), Fit by mdgx +CT-AB-N -C 1 -0.02627 0.0 -2.0 AIB (2019), Fit by mdgx +CT-AB-N -C 1 -0.81793 0.0 1.0 AIB (2019), Fit by mdgx +CT-AB-C -N 1 -0.05675 0.0 -4.0 AIB (2019), Fit by mdgx +CT-AB-C -N 1 0.12782 0.0 -3.0 AIB (2019), Fit by mdgx +CT-AB-C -N 1 -0.58911 0.0 -2.0 AIB (2019), Fit by mdgx +CT-AB-C -N 1 -4.52377 0.0 1.0 AIB (2019), Fit by mdgx +C -N -BB-BA 1 -0.19859 180.0 -4.0 Beta3, two, three, aromatic (2019) Phi, Fit by mdgx +C -N -BB-BA 1 0.25770 0.0 -3.0 Beta3, two, three, aromatic (2019) Phi, Fit by mdgx +C -N -BB-BA 1 0.46363 180.0 1.0 Beta3, two, three, aromatic (2019) Phi, Fit by mdgx +N -BB-BA-C 1 1.17892 0.0 3.0 Beta3, aromatic, two, three (2019) Theta, Fit by mdgx +N -C -BA-BB 1 -0.24430 180.0 -4.0 Beta3, aromatic, two, three (2019) Psi, Fit by mdgx +N -C -BA-BB 1 1.70795 180.0 2.0 Beta3, aromatic, two, three (2019) Psi, Fit by mdgx +C -BA-BB-CT 1 -0.12551 0.0 3.0 B3A, two, three Theta', Fit by mdgx +C -N -BB-CT 1 -0.19446 180.0 -4.0 B3A, two, three Phi', Fit by mdgx +C -N -BB-CT 1 0.12771 0.0 -3.0 B3A, two, three Phi', Fit by mdgx +C -N -BB-CT 1 0.83077 180.0 1.0 B3A, two, three Phi', Fit by mdgx +C -N -BB-2C 1 -0.15945 180.0 -4.0 two-branched phi', Fit by mdgx +C -N -BB-2C 1 -0.27771 0.0 -3.0 two-branched phi', Fit by mdgx +C -N -BB-2C 1 0.89586 180.0 1.0 two-branched phi', Fit by mdgx +C -BA-BB-2C 1 -0.15968 0.0 3.0 two-branched theta', Fit by mdgx +C -N -BB-3C 1 -0.04201 180.0 -4.0 three-branched phi', Fit by mdgx +C -N -BB-3C 1 -0.17821 0.0 -3.0 three-branched phi', Fit by mdgx +C -N -BB-3C 1 1.25362 180.0 1.0 three-branched phi', Fit by mdgx +C -BA-BB-3C 1 0.02638 0.0 3.0 three-branched theta', Fit by mdgx +C -N -BB-TA 1 -0.19877 180.0 -4.0 aromatic phi', Fit by mdgx +C -N -BB-TA 1 0.09921 0.0 -3.0 aromatic phi', Fit by mdgx +C -N -BB-TA 1 0.92486 180.0 1.0 aromatic phi', Fit by mdgx +C -BA-BB-TA 1 0.06212 0.0 3.0 aromatic theta', Fit by mdgx +C -N -BX-BA 1 -0.27371 180.0 -4.0 negative phi, Fit by mdgx +C -N -BX-BA 1 0.76083 0.0 -3.0 negative phi, Fit by mdgx +C -N -BX-BA 1 -0.45475 180.0 1.0 negative phi, Fit by mdgx +C -N -BX-2C 1 -0.37467 180.0 -4.0 negative phi', Fit by mdgx +C -N -BX-2C 1 -0.50929 0.0 -3.0 negative phi', Fit by mdgx +C -N -BX-2C 1 -0.89899 180.0 1.0 negative phi', Fit by mdgx +N -C -BA-BX 1 -0.10572 180.0 -4.0 negative psi, Fit by mdgx +N -C -BA-BX 1 2.08525 180.0 2.0 negative psi, Fit by mdgx +N -BX-BA-C 1 -1.07644 0.0 3.0 negative theta, Fit by mdgx +C -BA-BX-2C 1 -3.02633 0.0 3.0 negative theta', Fit by mdgx +C -N -BY-BA 1 -0.43658 180.0 -4.0 positive phi, Fit by mdgx +C -N -BY-BA 1 0.13977 0.0 -3.0 positive phi, Fit by mdgx +C -N -BY-BA 1 0.75471 180.0 1.0 positive phi, Fit by mdgx +C -N -BY-C8 1 -0.08200 180.0 -4.0 positive phi', Fit by mdgx +C -N -BY-C8 1 -0.58921 0.0 -3.0 positive phi', Fit by mdgx +C -N -BY-C8 1 1.18924 180.0 1.0 positive phi', Fit by mdgx +N -C -BA-BY 1 -0.01313 180.0 -4.0 positive psi, Fit by mdgx +N -C -BA-BY 1 1.74791 180.0 2.0 positive psi, Fit by mdgx +N -BY-BA-C 1 1.60717 0.0 3.0 positive theta, Fit by mdgx +C -BA-BY-C8 1 -0.74559 0.0 3.0 positive theta', Fit by mdgx +BB-2C-OA-HO 1 0.00700 0.0 -4.0 two-branched +BB-2C-OA-HO 1 0.26700 0.0 -3.0 two-branched +BB-2C-OA-HO 1 0.44400 0.0 -2.0 two-branched +BB-2C-OA-HO 1 0.21100 0.0 1.0 two-branched +BB-2C-C -OD 1 0.00000 0.0 1.0 two-branched +BB-2C-C -ND 1 0.00800 0.0 -4.0 two-branched +BB-2C-C -ND 1 0.30100 180.0 -3.0 two-branched +BB-2C-C -ND 1 0.48500 180.0 -2.0 two-branched +BB-2C-C -ND 1 0.82800 180.0 1.0 two-branched +BB-3C-OA-HO 1 0.00700 0.0 -4.0 three-branched +BB-3C-OA-HO 1 0.26700 0.0 -3.0 three-branched +BB-3C-OA-HO 1 0.44400 0.0 -2.0 three-branched +BB-3C-OA-HO 1 0.21100 0.0 1.0 three-branched +BX-2C-CO-O3 1 0.03100 180.0 -4.0 negative beta +BX-2C-CO-O3 1 0.00000 0.0 -3.0 negative beta +BX-2C-CO-O3 1 0.76900 180.0 -2.0 negative beta +BX-2C-CO-O3 1 0.00000 0.0 1.0 negative beta +C -N -BG-AG 1 -0.07393 180.0 -4.0 B3G (2019) Phi, Fit by mdgx +C -N -BG-AG 1 -0.16536 0.0 -3.0 B3G (2019) Phi, Fit by mdgx +C -N -BG-AG 1 1.49807 180.0 1.0 B3G (2019) Phi, Fit by mdgx +N -BG-AG-C 1 0.13084 0.0 3.0 B3G (2019) Theta, Fit by mdgx +N -C -AG-BG 1 0.09733 180.0 -4.0 B3G (2019) Psi, Fit by mdgx +N -C -AG-BG 1 1.17914 180.0 2.0 B3G (2019) Psi, Fit by mdgx +C -TN-BP-AP 1 0.27802 180.0 -4.0 B3P (2019) Phi, Fit by mdgx +C -TN-BP-AP 1 -0.81116 0.0 -3.0 B3P (2019) Phi, Fit by mdgx +C -TN-BP-AP 1 0.03499 180.0 1.0 B3P (2019) Phi, Fit by mdgx +C -TN-BP-CT 1 0.84440 180.0 -4.0 B3P (2019) Phi', Fit by mdgx +C -TN-BP-CT 1 1.44578 0.0 -3.0 B3P (2019) Phi', Fit by mdgx +C -TN-BP-CT 1 2.07143 180.0 1.0 B3P (2019) Phi', Fit by mdgx +TN-BP-AP-C 1 0.11172 0.0 3.0 B3P (2019) Theta, Fit by mdgx +C -AP-BP-CT 1 0.20682 0.0 3.0 B3P (2019) Theta', Fit by mdgx +N -C -AP-BP 1 0.18191 180.0 -4.0 B3P (2019) Psi, Fit by mdgx +N -C -AP-BP 1 1.23503 180.0 2.0 B3P (2019) Psi, Fit by mdgx +C -N -B1-B1 1 -0.45891 180.0 -4.0 BCY (2019) Phi, Fit by mdgx +C -N -B1-B1 1 -0.19045 0.0 -3.0 BCY (2019) Phi, Fit by mdgx +C -N -B1-B1 1 0.18861 180.0 1.0 BCY (2019) Phi, Fit by mdgx +C -N -B1-CT 1 -0.24791 180.0 -4.0 BCY (2019) Phi', Fit by mdgx +C -N -B1-CT 1 0.09356 0.0 -3.0 BCY (2019) Phi', Fit by mdgx +C -N -B1-CT 1 0.96109 180.0 1.0 BCY (2019) Phi', Fit by mdgx +N -B1-B1-C 1 0.97709 0.0 3.0 BCY (2019) Theta, Fit by mdgx +C -B1-B1-CT 1 -1.64425 0.0 3.0 BCY (2019) Theta'-1, Fit by mdgx +N -B1-B1-CT 1 3.64863 0.0 3.0 BCY (2019) Theta'-2, Fit by mdgx +N -C -B1-B1 1 -0.14169 180.0 -4.0 BCY (2019) Psi, Fit by mdgx +N -C -B1-B1 1 0.67965 180.0 2.0 BCY (2019) Psi, Fit by mdgx +N -C -B1-CT 1 -0.01117 180.0 -4.0 BCY (2019) Psi', Fit by mdgx +N -C -B1-CT 1 0.88976 180.0 2.0 BCY (2019) Psi', Fit by mdgx +C -N -B2-B2 1 0.08109 180.0 -4.0 APC (2019) Phi, Fit by mdgx +C -N -B2-B2 1 0.19574 0.0 -3.0 APC (2019) Phi, Fit by mdgx +C -N -B2-B2 1 1.18040 180.0 1.0 APC (2019) Phi, Fit by mdgx +C -N -B2-CT 1 0.02975 180.0 -4.0 APC (2019) Phi', Fit by mdgx +C -N -B2-CT 1 0.39681 0.0 -3.0 APC (2019) Phi', Fit by mdgx +C -N -B2-CT 1 1.36230 180.0 1.0 APC (2019) Phi', Fit by mdgx +N -B2-B2-C 1 1.61071 0.0 3.0 APC (2019) Theta, Fit by mdgx +C -B2-B2-CT 1 1.47680 0.0 3.0 APC (2019) Theta'-1, Fit by mdgx +N -B2-B2-CT 1 1.79682 0.0 3.0 APC (2019) Theta'-2, Fit by mdgx +N -C -B2-B2 1 0.41308 180.0 -4.0 APC (2019) Psi, Fit by mdgx +N -C -B2-B2 1 -0.99015 180.0 2.0 APC (2019) Psi, Fit by mdgx +N -C -B2-CT 1 0.46050 180.0 -4.0 APC (2019) Psi', Fit by mdgx +N -C -B2-CT 1 -0.43235 180.0 2.0 APC (2019) Psi', Fit by mdgx + +NONB +AB 1.908000 0.109400 AIB (2019) +BA 1.908000 0.109400 Beta3 (2019) +BB 1.908000 0.109400 Beta3 (2019) +BX 1.908000 0.109400 Negative Beta3 (2019) +BY 1.908000 0.109400 Positive Beta3 (2019) +AG 1.908000 0.109400 B3G C-Alpha (2019) +BG 1.908000 0.109400 B3G C-Beta (2019) +AP 1.908000 0.109400 B3P C-Alpha (2019) +BP 1.908000 0.109400 B3P C-Beta (2019) +B1 1.908000 0.109400 BCY (2019) +B2 1.908000 0.109400 APC (2019) +NY 1.824000 0.170000 APC (2019)