TITLE File : 56a6@CARBO_molec.mtb Force field : 56A6@CARBO (condensed-phase simulations) Reference : Hansen & Hunenberger. J. Comput. Chem. 2011, 32, 998-1032 File content : Molecular topology building blocks (small organic molecules) Format : GROMOS11 Initial file : HALVOR 56A6@CARBO --- PHH, HSH Zuerich, Oct. 2011 Time stamp : PHH, Sat Jul 28 20:53:59 CEST 2012 Remark : ***warning*** this file is an auxiliary mtb file - since Nov 2011, these files no longer contain blocks that were redundant with those of the corresponding main mtb file. As a result, make_top must always be called with inclusion of the main mtb file in addition to possible auxiliary ones. Remark : ******************************************************************************** **** topologies must be built using a make_top version of June 2012 or later *** ******************************************************************************** Reason: make_top must recognize negative dihedral-angle type codes in patches, which indicate that, if present, an existing dihedral angle with the given type code must be removed (used in HO2C, HO3C, HO4C, HO6C and C1OH patches for carbohydrates to delete existing T2 or T6/T7 dihedrals assuming a OC instead of a OH) Remark : Change from 53A(B)6 involves a reparametrization of the carbohydrates. There are three new atom types (Or, CH0r, CH1r) and the parameters of an existing atom type (CH2r) are slightly altered. Besides the latter (slight) change, the force field can be used with 53A(B)6 for other biomolecules Remark : There is no B force-field version for this set (use 54B7 instead) Remark : Versions beyond 54A(B)7 [including 54C(D)7, 53A(B)6@OXY, 56A(B)6@CARBO] are only available in GROMOS11 format (i.e. all after the release of May 2011) Remark : PHH, Nov 2011 - finalized GROMOS11 files for local usage only (no web distribution yet) Modifications : [list below changes after Nov 2011 - with initials, location and date - and update time stamp] PHH, 09.11.2011: Renamed 56A6_CARBO to 56A6@CARBO (@: force-field variant; _: auxiliary mtb). PHH, 09.11.2011: Reintroduced a FORCEFIELD block in all GROMOS11 files. PHH, 09.11.2011: Removed all MTBUILDBLSOLVENT blocks from all auxiliary mtb files (now only included in the main mtb file). As a result, make_top must now always be called with inclusion of the main mtb file (in addition to the possible auxiliary ones). PHH, 22.11.2011: Finalized the #@BLOCKTYPE comments in mtb files listing file name, residue code (BLK=...), function (SOL,INI,TER,SVT), type (TYPE=APEP,BPEP,DNUC,RNUC, HEXP,HEXU,MOLE), and full name (NAME=...): intended for later use by make_top. PHH, 26.06.2012: Introduced MAKETOPVERSION blocks in all GROMOS11 files PHH, 12.07.2012: Removed all LINKEXCLUSIONS and PHYSICALCONSTANTS blocks from GROMOS11 auxiliary mtb files (now only included in the main mtb file). As a result (and also since MTBUILBLSOLVENT is only to be found there), make_top must always be called with inclusion of the main mtb file (in addition to the possible auxiliary ones). END # Halvor: Automatically generated building blocks for # carbohydrates or carbohydrate-similar systems # molecules # TMTE 124trimethoxytethyd # MTDO 1methoxy24hydroxytethyd # DMTO 14dimethoxy2hydroxytethyd # MTET 1methoxytethyd # MTEI 1methoxytethyd_inv # TMT2 134trimethoxytethyd # ADOT a34dihydroxy1methoxytethyd # BDOT b34dihydroxy1methoxytethyd # AMOT aOMetethyd # BMOT bOMetethyd # AEOT aOEttethyd # BEOT bOEttethyd # ATOH aOHtethyd # BTOH bOHtethyd # AET aEttethyd # BET bEttethyd # THP tethydpyrane # AOMT 1tethydMeOHa # BOMT 1tethydMeOHb # AMMT 1tethydMeOMea # BMMT 1tethydMeOMeb # AETT 1tethydEta # BETT 1tethydEtb # CDLC cis12cyclohexanediol # CDLT trans12cyclohexanediol # C13D cis13cyclohexanediol # CCTC ciscis135cyclohexanetriol # M3CO cis3methoxycyclohexanol # M3TO trans3methoxycyclohexanol # M13D cis13dimethoxycyclohexane # CHOL cyclohexanol # MCH methylcyclohexane # MOCH methoxycyclohexane # ETCH ethylcyclohexane # CHX cyclohexane # OMCX cyclohexMeOH # MMCX cyclohexMeOMe # AA11 aa11digluc # AB11 ab11digluc # BB11 bb11digluc # AB12 ab12digluc # BB12 bb12digluc # AB13 ab13digluc # BB13 bb13digluc # AB14 ab14digluc # BB14 bb14digluc # AB16 ab16digluc # BB16 bb16digluc # AOGL aOMeglucose # BOGL bOMeglucose # AOGA aOMegalactose # BOGA bOMegalactose # AGLC aglucose # BGLC bglucose # AGA agalactose # BGA bgalactose # AID aidose # BID bidose # AALL aallose # BALL ballose # AALT aaltrose # BALT baltrose # AMAN amannose # BMAN bmannose # AGUL agulose # BGUL bgulose # ATAL atalose # BTAL btalose # MIN myoinositol # CIN chiroinositol # QUE quebrachitol # AIN alloinositol # ETHA ethanol # EPET ethylpropylether FORCEFIELD 56A6@CARBO END MAKETOPVERSION 1.1 END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK TMTE SOL TYPE MOLE NAME 124trimethoxytethyd # building block (residue, nucleotide, etc.) # RNME TMTE # number of atoms, number of preceding exclusions # NMAT NLIN 12 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 18 4 0.23200 0 5 2 3 9 10 11 2 O5 54 16 -0.46400 0 4 3 4 6 10 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 4 16 -0.46400 0 2 5 6 5 CM1 16 5 0.23200 1 0 6 C2 56 3 0.23200 0 4 7 8 9 10 7 O2 4 16 -0.46400 0 2 8 9 8 CM2 16 5 0.23200 1 0 9 C3 18 4 0.00000 1 2 10 11 10 C4 56 3 0.23200 0 2 11 12 11 O4 4 16 -0.46400 0 1 12 12 CM4 16 5 0.23200 1 0 # bonds # NB 12 # IB JB MCB 1 2 20 1 10 26 2 3 20 3 4 20 3 6 26 4 5 20 6 7 20 6 9 26 7 8 20 9 10 26 10 11 20 11 12 20 # bond angles # NBA 15 # IB JB KB MCB 2 1 10 9 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 10 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 10 6 9 10 8 1 10 9 8 1 10 11 9 9 10 11 9 10 11 12 10 # improper dihedrals # NIDA 3 # IB JB KB LB MCB 6 3 9 7 2 4 2 6 3 2 11 1 9 10 2 # dihedrals # NDA 20 # IB JB KB LB MCB 10 1 2 3 42 2 1 10 9 34 2 1 10 11 53 1 2 3 4 45 1 2 3 6 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 47 6 3 4 5 46 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 6 7 8 42 3 6 7 8 46 9 6 7 8 47 3 6 9 10 34 6 9 10 1 34 1 10 11 12 42 1 10 11 12 47 9 10 11 12 46 # ljexceptions # NEXP 4 # IJ JJ MCJ 1 4 4 0 4 9 4 0 6 11 4 0 7 10 4 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK MTDO SOL TYPE MOLE NAME 1methoxy24hydroxytethyd # building block (residue, nucleotide, etc.) # RNME MTDO # number of atoms, number of preceding exclusions # NMAT NLIN 12 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 18 4 0.23200 0 5 2 3 9 10 11 2 O5 54 16 -0.46400 0 4 3 4 6 10 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 4 16 -0.46400 0 2 5 6 5 CM1 16 5 0.23200 1 0 6 C2 56 3 0.23200 0 4 7 8 9 10 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 18 4 0.00000 1 2 10 11 10 C4 56 3 0.23200 0 2 11 12 11 O4 3 16 -0.64200 0 1 12 12 HO4 21 1 0.41000 1 0 # bonds # NB 12 # IB JB MCB 1 2 20 1 10 26 2 3 20 3 4 20 3 6 26 4 5 20 6 7 20 6 9 26 7 8 1 9 10 26 10 11 20 11 12 1 # bond angles # NBA 15 # IB JB KB MCB 2 1 10 9 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 10 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 8 1 10 9 8 1 10 11 9 9 10 11 9 10 11 12 12 # improper dihedrals # NIDA 3 # IB JB KB LB MCB 6 3 9 7 2 4 2 6 3 2 11 1 9 10 2 # dihedrals # NDA 16 # IB JB KB LB MCB 10 1 2 3 42 2 1 10 9 34 2 1 10 11 53 1 2 3 4 45 1 2 3 6 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 47 6 3 4 5 46 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 6 7 8 43 3 6 9 10 34 6 9 10 1 34 1 10 11 12 43 # ljexceptions # NEXP 8 # IJ JJ MCJ 1 4 4 0 2 8 2 0 2 12 2 0 4 9 4 0 6 11 4 0 6 12 2 0 7 10 4 0 8 10 2 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK DMTO SOL TYPE MOLE NAME 14dimethoxy2hydroxytethyd # building block (residue, nucleotide, etc.) # RNME DMTO # number of atoms, number of preceding exclusions # NMAT NLIN 12 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 18 4 0.23200 0 5 2 3 9 10 11 2 O5 54 16 -0.46400 0 4 3 4 6 10 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 4 16 -0.46400 0 2 5 6 5 CM1 16 5 0.23200 1 0 6 C2 56 3 0.23200 0 4 7 8 9 10 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 18 4 0.00000 1 2 10 11 10 C4 56 3 0.23200 0 2 11 12 11 O4 4 16 -0.46400 0 1 12 12 CM4 16 5 0.23200 1 0 # bonds # NB 12 # IB JB MCB 1 2 20 1 10 26 2 3 20 3 4 20 3 6 26 4 5 20 6 7 20 6 9 26 7 8 1 9 10 26 10 11 20 11 12 20 # bond angles # NBA 15 # IB JB KB MCB 2 1 10 9 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 10 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 8 1 10 9 8 1 10 11 9 9 10 11 9 10 11 12 10 # improper dihedrals # NIDA 3 # IB JB KB LB MCB 6 3 9 7 2 4 2 6 3 2 11 1 9 10 2 # dihedrals # NDA 18 # IB JB KB LB MCB 10 1 2 3 42 2 1 10 9 34 2 1 10 11 53 1 2 3 4 45 1 2 3 6 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 47 6 3 4 5 46 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 6 7 8 43 3 6 9 10 34 6 9 10 1 34 1 10 11 12 42 1 10 11 12 47 9 10 11 12 46 # ljexceptions # NEXP 6 # IJ JJ MCJ 1 4 4 0 2 8 2 0 4 9 4 0 6 11 4 0 7 10 4 0 8 10 2 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK MTET SOL TYPE MOLE NAME 1methoxytethyd # building block (residue, nucleotide, etc.) # RNME MTET # number of atoms, number of preceding exclusions # NMAT NLIN 8 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 18 4 0.23200 0 4 2 3 7 8 2 O5 54 16 -0.46400 0 4 3 4 6 8 3 C1 56 3 0.46400 0 4 4 5 6 7 4 O1 4 16 -0.46400 0 2 5 6 5 CM1 16 5 0.23200 1 0 6 C2 18 4 0.00000 1 2 7 8 7 C3 18 4 0.00000 1 1 8 8 C4 18 4 0.00000 1 0 # bonds # NB 8 # IB JB MCB 1 2 20 1 8 26 2 3 20 3 4 20 3 6 26 4 5 20 6 7 26 7 8 26 # bond angles # NBA 9 # IB JB KB MCB 2 1 8 9 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 10 3 6 7 8 6 7 8 8 1 8 7 8 # improper dihedrals # NIDA 1 # IB JB KB LB MCB 4 2 6 3 2 # dihedrals # NDA 11 # IB JB KB LB MCB 8 1 2 3 42 2 1 8 7 34 1 2 3 4 45 1 2 3 6 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 47 6 3 4 5 46 2 3 6 7 34 3 6 7 8 34 6 7 8 1 34 # ljexceptions # NEXP 2 # IJ JJ MCJ 1 4 4 0 4 7 4 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK MTEI SOL TYPE MOLE NAME 1methoxytethyd_inv # building block (residue, nucleotide, etc.) # RNME MTEI # number of atoms, number of preceding exclusions # NMAT NLIN 8 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 18 4 0.23200 0 4 2 3 7 8 2 O5 54 16 -0.46400 0 4 3 4 6 8 3 C1 56 3 0.46400 0 4 4 5 6 7 4 O1 4 16 -0.46400 0 2 5 6 5 CM1 16 5 0.23200 1 0 6 C2 18 4 0.00000 1 2 7 8 7 C3 18 4 0.00000 1 1 8 8 C4 18 4 0.00000 1 0 # bonds # NB 8 # IB JB MCB 1 2 20 1 8 26 2 3 20 3 4 20 3 6 26 4 5 20 6 7 26 7 8 26 # bond angles # NBA 9 # IB JB KB MCB 2 1 8 9 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 10 3 6 7 8 6 7 8 8 1 8 7 8 # improper dihedrals # NIDA 1 # IB JB KB LB MCB 3 2 6 4 2 # dihedrals # NDA 11 # IB JB KB LB MCB 8 1 2 3 42 2 1 8 7 34 1 2 3 4 45 1 2 3 6 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 46 6 3 4 5 47 2 3 6 7 34 3 6 7 8 34 6 7 8 1 34 # ljexceptions # NEXP 2 # IJ JJ MCJ 1 4 4 0 4 7 4 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK TMT2 SOL TYPE MOLE NAME 134trimethoxytethyd # building block (residue, nucleotide, etc.) # RNME TMT2 # number of atoms, number of preceding exclusions # NMAT NLIN 12 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 18 4 0.23200 0 5 2 3 7 10 11 2 O5 54 16 -0.46400 0 4 3 4 6 10 3 C1 56 3 0.46400 0 4 4 5 6 7 4 O1 4 16 -0.46400 0 2 5 6 5 CM1 16 5 0.23200 1 0 6 C2 18 4 0.00000 1 3 7 8 10 7 C3 56 3 0.23200 0 4 8 9 10 11 8 O3 4 16 -0.46400 0 2 9 10 9 CM3 16 5 0.23200 1 0 10 C4 56 3 0.23200 0 2 11 12 11 O4 4 16 -0.46400 0 1 12 12 CM4 16 5 0.23200 1 0 # bonds # NB 12 # IB JB MCB 1 2 20 1 10 26 2 3 20 3 4 20 3 6 26 4 5 20 6 7 26 7 8 20 7 10 26 8 9 20 10 11 20 11 12 20 # bond angles # NBA 15 # IB JB KB MCB 2 1 10 9 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 10 3 6 7 8 6 7 8 9 6 7 10 8 8 7 10 9 7 8 9 10 1 10 7 8 1 10 11 9 7 10 11 9 10 11 12 10 # improper dihedrals # NIDA 3 # IB JB KB LB MCB 3 2 6 4 2 7 6 10 8 2 11 1 7 10 2 # dihedrals # NDA 19 # IB JB KB LB MCB 10 1 2 3 42 2 1 10 7 34 2 1 10 11 53 1 2 3 4 45 1 2 3 6 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 46 6 3 4 5 47 2 3 6 7 34 3 6 7 10 34 6 7 8 9 42 6 7 8 9 46 10 7 8 9 47 6 7 10 1 34 8 7 10 11 52 1 10 11 12 42 1 10 11 12 47 7 10 11 12 46 # ljexceptions # NEXP 5 # IJ JJ MCJ 1 4 4 0 1 8 4 0 3 8 4 0 4 7 4 0 6 11 4 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK ADOT SOL TYPE MOLE NAME a34dihydroxy1methoxytethyd # building block (residue, nucleotide, etc.) # RNME ADOT # number of atoms, number of preceding exclusions # NMAT NLIN 12 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 18 4 0.23200 0 5 2 3 7 10 11 2 O5 54 16 -0.46400 0 4 3 4 6 10 3 C1 56 3 0.46400 0 4 4 5 6 7 4 O1 4 16 -0.46400 0 2 5 6 5 CM1 16 5 0.23200 1 0 6 C2 18 4 0.00000 1 3 7 8 10 7 C3 56 3 0.23200 0 4 8 9 10 11 8 O3 3 16 -0.64200 0 2 9 10 9 HO3 21 1 0.41000 1 0 10 C4 56 3 0.23200 0 2 11 12 11 O4 3 16 -0.64200 0 1 12 12 HO4 21 1 0.41000 1 0 # bonds # NB 12 # IB JB MCB 1 2 20 1 10 26 2 3 20 3 4 20 3 6 26 4 5 20 6 7 26 7 8 20 7 10 26 8 9 1 10 11 20 11 12 1 # bond angles # NBA 15 # IB JB KB MCB 2 1 10 9 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 10 3 6 7 8 6 7 8 9 6 7 10 8 8 7 10 9 7 8 9 12 1 10 7 8 1 10 11 9 7 10 11 9 10 11 12 12 # improper dihedrals # NIDA 3 # IB JB KB LB MCB 3 2 6 4 2 7 6 10 8 2 11 1 7 10 2 # dihedrals # NDA 15 # IB JB KB LB MCB 10 1 2 3 42 2 1 10 7 34 2 1 10 11 53 1 2 3 4 45 1 2 3 6 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 46 6 3 4 5 47 2 3 6 7 34 3 6 7 10 34 6 7 8 9 43 6 7 10 1 34 8 7 10 11 52 1 10 11 12 43 # ljexceptions # NEXP 9 # IJ JJ MCJ 1 4 4 0 1 8 4 0 1 9 2 0 2 12 2 0 3 8 4 0 3 9 2 0 4 7 4 0 6 11 4 0 6 12 2 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK BDOT SOL TYPE MOLE NAME b34dihydroxy1methoxytethyd # building block (residue, nucleotide, etc.) # RNME BDOT # number of atoms, number of preceding exclusions # NMAT NLIN 12 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 18 4 0.23200 0 5 2 3 7 10 11 2 O5 54 16 -0.46400 0 4 3 4 6 10 3 C1 56 3 0.46400 0 4 4 5 6 7 4 O1 4 16 -0.46400 0 2 5 6 5 CM1 16 5 0.23200 1 0 6 C2 18 4 0.00000 1 3 7 8 10 7 C3 56 3 0.23200 0 4 8 9 10 11 8 O3 3 16 -0.64200 0 2 9 10 9 HO3 21 1 0.41000 1 0 10 C4 56 3 0.23200 0 2 11 12 11 O4 3 16 -0.64200 0 1 12 12 HO4 21 1 0.41000 1 0 # bonds # NB 12 # IB JB MCB 1 2 20 1 10 26 2 3 20 3 4 20 3 6 26 4 5 20 6 7 26 7 8 20 7 10 26 8 9 1 10 11 20 11 12 1 # bond angles # NBA 15 # IB JB KB MCB 2 1 10 9 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 10 3 6 7 8 6 7 8 9 6 7 10 8 8 7 10 9 7 8 9 12 1 10 7 8 1 10 11 9 7 10 11 9 10 11 12 12 # improper dihedrals # NIDA 3 # IB JB KB LB MCB 4 2 6 3 2 7 6 10 8 2 11 1 7 10 2 # dihedrals # NDA 15 # IB JB KB LB MCB 10 1 2 3 42 2 1 10 7 34 2 1 10 11 53 1 2 3 4 45 1 2 3 6 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 47 6 3 4 5 46 2 3 6 7 34 3 6 7 10 34 6 7 8 9 43 6 7 10 1 34 8 7 10 11 52 1 10 11 12 43 # ljexceptions # NEXP 9 # IJ JJ MCJ 1 4 4 0 1 8 4 0 1 9 2 0 2 12 2 0 3 8 4 0 3 9 2 0 4 7 4 0 6 11 4 0 6 12 2 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK AMOT SOL TYPE MOLE NAME aOMetethyd # building block (residue, nucleotide, etc.) # RNME AMOT # number of atoms, number of preceding exclusions # NMAT NLIN 8 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 18 4 0.23200 0 4 2 3 7 8 2 O5 54 16 -0.46400 0 4 3 4 6 8 3 C1 56 3 0.46400 0 4 4 5 6 7 4 O1 4 16 -0.46400 0 2 5 6 5 CM1 16 5 0.23200 1 0 6 C2 18 4 0.00000 1 2 7 8 7 C3 18 4 0.00000 1 1 8 8 C4 18 4 0.00000 1 0 # bonds # NB 8 # IB JB MCB 1 2 20 1 8 26 2 3 20 3 4 20 3 6 26 4 5 20 6 7 26 7 8 26 # bond angles # NBA 9 # IB JB KB MCB 2 1 8 9 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 10 3 6 7 8 6 7 8 8 1 8 7 8 # improper dihedrals # NIDA 1 # IB JB KB LB MCB 4 2 6 3 2 # dihedrals # NDA 11 # IB JB KB LB MCB 8 1 2 3 42 2 1 8 7 34 1 2 3 4 45 1 2 3 6 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 47 6 3 4 5 46 2 3 6 7 34 3 6 7 8 34 6 7 8 1 34 # ljexceptions # NEXP 2 # IJ JJ MCJ 1 4 4 0 4 7 4 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK BMOT SOL TYPE MOLE NAME bOMetethyd # building block (residue, nucleotide, etc.) # RNME BMOT # number of atoms, number of preceding exclusions # NMAT NLIN 8 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 18 4 0.23200 0 4 2 3 7 8 2 O5 54 16 -0.46400 0 4 3 4 6 8 3 C1 56 3 0.46400 0 4 4 5 6 7 4 O1 4 16 -0.46400 0 2 5 6 5 CM1 16 5 0.23200 1 0 6 C2 18 4 0.00000 1 2 7 8 7 C3 18 4 0.00000 1 1 8 8 C6 18 4 0.00000 1 0 # bonds # NB 8 # IB JB MCB 1 2 20 1 8 26 2 3 20 3 4 20 3 6 26 4 5 20 6 7 26 7 8 26 # bond angles # NBA 9 # IB JB KB MCB 2 1 8 9 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 10 3 6 7 8 6 7 8 8 1 8 7 8 # improper dihedrals # NIDA 1 # IB JB KB LB MCB 3 2 6 4 2 # dihedrals # NDA 11 # IB JB KB LB MCB 8 1 2 3 42 2 1 8 7 34 1 2 3 4 45 1 2 3 6 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 46 6 3 4 5 47 2 3 6 7 34 3 6 7 8 34 6 7 8 1 34 # ljexceptions # NEXP 2 # IJ JJ MCJ 1 4 4 0 4 7 4 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK AEOT SOL TYPE MOLE NAME aOEttethyd # building block (residue, nucleotide, etc.) # RNME AEOT # number of atoms, number of preceding exclusions # NMAT NLIN 9 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 18 4 0.23200 0 4 2 3 7 8 2 O5 54 16 -0.46400 0 4 3 4 6 8 3 C1 56 3 0.46400 0 4 4 5 6 7 4 O1 4 16 -0.46400 0 3 5 6 9 5 CE1 15 4 0.23200 1 1 9 6 C2 18 4 0.00000 1 2 7 8 7 C3 18 4 0.00000 1 1 8 8 C4 18 4 0.00000 1 0 9 CE2 16 5 0.00000 1 0 # bonds # NB 9 # IB JB MCB 1 2 20 1 8 26 2 3 20 3 4 20 3 6 26 4 5 20 5 9 26 6 7 26 7 8 26 # bond angles # NBA 10 # IB JB KB MCB 2 1 8 9 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 10 4 5 9 9 3 6 7 8 6 7 8 8 1 8 7 8 # improper dihedrals # NIDA 1 # IB JB KB LB MCB 4 2 6 3 2 # dihedrals # NDA 12 # IB JB KB LB MCB 8 1 2 3 42 2 1 8 7 34 1 2 3 4 45 1 2 3 6 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 47 6 3 4 5 46 2 3 6 7 34 3 4 5 9 42 3 6 7 8 34 6 7 8 1 34 # ljexceptions # NEXP 2 # IJ JJ MCJ 1 4 4 0 4 7 4 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK BEOT SOL TYPE MOLE NAME bOEttethyd # building block (residue, nucleotide, etc.) # RNME BEOT # number of atoms, number of preceding exclusions # NMAT NLIN 9 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 18 4 0.23200 0 4 2 3 7 8 2 O5 54 16 -0.46400 0 4 3 4 6 8 3 C1 56 3 0.46400 0 4 4 5 6 7 4 O1 4 16 -0.46400 0 3 5 6 9 5 CE1 15 4 0.23200 1 1 9 6 C2 18 4 0.00000 1 2 7 8 7 C3 18 4 0.00000 1 1 8 8 C6 18 4 0.00000 1 0 9 CE2 16 5 0.00000 1 0 # bonds # NB 9 # IB JB MCB 1 2 20 1 8 26 2 3 20 3 4 20 3 6 26 4 5 20 5 9 26 6 7 26 7 8 26 # bond angles # NBA 10 # IB JB KB MCB 2 1 8 9 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 10 4 5 9 9 3 6 7 8 6 7 8 8 1 8 7 8 # improper dihedrals # NIDA 1 # IB JB KB LB MCB 3 2 6 4 2 # dihedrals # NDA 12 # IB JB KB LB MCB 8 1 2 3 42 2 1 8 7 34 1 2 3 4 45 1 2 3 6 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 46 6 3 4 5 47 2 3 6 7 34 3 4 5 9 42 3 6 7 8 34 6 7 8 1 34 # ljexceptions # NEXP 2 # IJ JJ MCJ 1 4 4 0 4 7 4 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK ATOH SOL TYPE MOLE NAME aOHtethyd # building block (residue, nucleotide, etc.) # RNME ATOH # number of atoms, number of preceding exclusions # NMAT NLIN 8 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 18 4 0.23200 0 4 2 3 7 8 2 O5 54 16 -0.46400 0 4 3 4 6 8 3 C1 56 3 0.46400 0 4 4 5 6 7 4 O1 3 16 -0.64200 0 2 5 6 5 HO1 21 1 0.41000 1 0 6 C2 18 4 0.00000 1 2 7 8 7 C3 18 4 0.00000 1 1 8 8 C4 18 4 0.00000 1 0 # bonds # NB 8 # IB JB MCB 1 2 20 1 8 26 2 3 20 3 4 20 3 6 26 4 5 1 6 7 26 7 8 26 # bond angles # NBA 9 # IB JB KB MCB 2 1 8 9 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 12 3 6 7 8 6 7 8 8 1 8 7 8 # improper dihedrals # NIDA 1 # IB JB KB LB MCB 4 2 6 3 2 # dihedrals # NDA 9 # IB JB KB LB MCB 8 1 2 3 42 2 1 8 7 34 1 2 3 4 45 1 2 3 6 42 2 3 4 5 43 2 3 4 5 44 2 3 6 7 34 3 6 7 8 34 6 7 8 1 34 # ljexceptions # NEXP 5 # IJ JJ MCJ 1 4 4 0 1 5 2 0 2 5 1 0 4 7 4 0 5 7 2 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK BTOH SOL TYPE MOLE NAME bOHtethyd # building block (residue, nucleotide, etc.) # RNME BTOH # number of atoms, number of preceding exclusions # NMAT NLIN 8 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 18 4 0.23200 0 4 2 3 7 8 2 O5 54 16 -0.46400 0 4 3 4 6 8 3 C1 56 3 0.46400 0 4 4 5 6 7 4 O1 3 16 -0.64200 0 2 5 6 5 HO1 21 1 0.41000 1 0 6 C2 18 4 0.00000 1 2 7 8 7 C3 18 4 0.00000 1 1 8 8 C4 18 4 0.00000 1 0 # bonds # NB 8 # IB JB MCB 1 2 20 1 8 26 2 3 20 3 4 20 3 6 26 4 5 1 6 7 26 7 8 26 # bond angles # NBA 9 # IB JB KB MCB 2 1 8 9 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 12 3 6 7 8 6 7 8 8 1 8 7 8 # improper dihedrals # NIDA 1 # IB JB KB LB MCB 3 2 6 4 2 # dihedrals # NDA 9 # IB JB KB LB MCB 8 1 2 3 42 2 1 8 7 34 1 2 3 4 45 1 2 3 6 42 2 3 4 5 43 2 3 4 5 44 2 3 6 7 34 3 6 7 8 34 6 7 8 1 34 # ljexceptions # NEXP 5 # IJ JJ MCJ 1 4 4 0 1 5 2 0 2 5 1 0 4 7 4 0 5 7 2 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK AET SOL TYPE MOLE NAME aEttethyd # building block (residue, nucleotide, etc.) # RNME AET # number of atoms, number of preceding exclusions # NMAT NLIN 8 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 18 4 0.23200 0 4 2 3 5 6 2 O5 54 16 -0.46400 0 4 3 4 6 7 3 C1 56 3 0.23200 1 4 4 5 7 8 4 C2 18 4 0.00000 1 3 5 6 7 5 C3 18 4 0.00000 1 1 6 6 C4 18 4 0.00000 1 0 7 CE1 15 4 0.00000 1 1 8 8 CE2 16 5 0.00000 1 0 # bonds # NB 8 # IB JB MCB 1 2 20 1 6 26 2 3 20 3 4 26 3 7 26 4 5 26 5 6 26 7 8 26 # bond angles # NBA 9 # IB JB KB MCB 2 1 6 9 1 2 3 10 2 3 4 9 2 3 7 9 4 3 7 8 3 4 5 8 4 5 6 8 1 6 5 8 3 7 8 8 # improper dihedrals # NIDA 1 # IB JB KB LB MCB 7 2 4 3 2 # dihedrals # NDA 9 # IB JB KB LB MCB 6 1 2 3 42 2 1 6 5 34 1 2 3 4 42 2 3 4 5 34 2 3 7 8 34 2 3 7 8 49 4 3 7 8 48 3 4 5 6 34 4 5 6 1 34 # ljexceptions # NEXP 2 # IJ JJ MCJ 1 7 3 0 5 7 3 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK BET SOL TYPE MOLE NAME bEttethyd # building block (residue, nucleotide, etc.) # RNME BET # number of atoms, number of preceding exclusions # NMAT NLIN 8 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 18 4 0.23200 0 4 2 3 5 6 2 O5 54 16 -0.46400 0 4 3 4 6 7 3 C1 56 3 0.23200 1 4 4 5 7 8 4 C2 18 4 0.00000 1 3 5 6 7 5 C3 18 4 0.00000 1 1 6 6 C4 18 4 0.00000 1 0 7 CE1 15 4 0.00000 1 1 8 8 CE2 16 5 0.00000 1 0 # bonds # NB 8 # IB JB MCB 1 2 20 1 6 26 2 3 20 3 4 26 3 7 26 4 5 26 5 6 26 7 8 26 # bond angles # NBA 9 # IB JB KB MCB 2 1 6 9 1 2 3 10 2 3 4 9 2 3 7 9 4 3 7 8 3 4 5 8 4 5 6 8 1 6 5 8 3 7 8 8 # improper dihedrals # NIDA 1 # IB JB KB LB MCB 3 2 4 7 2 # dihedrals # NDA 9 # IB JB KB LB MCB 6 1 2 3 42 2 1 6 5 34 1 2 3 4 42 2 3 4 5 34 2 3 7 8 34 2 3 7 8 48 4 3 7 8 49 3 4 5 6 34 4 5 6 1 34 # ljexceptions # NEXP 2 # IJ JJ MCJ 1 7 3 0 5 7 3 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK THP SOL TYPE MOLE NAME tethydpyrane # building block (residue, nucleotide, etc.) # RNME THP # number of atoms, number of preceding exclusions # NMAT NLIN 6 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 18 4 0.23200 0 4 2 3 5 6 2 O5 54 16 -0.46400 0 3 3 4 6 3 C1 18 4 0.23200 1 2 4 5 4 C2 18 4 0.00000 1 2 5 6 5 C3 18 4 0.00000 1 1 6 6 C4 18 4 0.00000 1 0 # bonds # NB 6 # IB JB MCB 1 2 20 1 6 26 2 3 20 3 4 26 4 5 26 5 6 26 # bond angles # NBA 6 # IB JB KB MCB 2 1 6 9 1 2 3 10 2 3 4 9 3 4 5 8 4 5 6 8 1 6 5 8 # improper dihedrals # NIDA 0 # IB JB KB LB MCB # dihedrals # NDA 6 # IB JB KB LB MCB 6 1 2 3 42 2 1 6 5 34 1 2 3 4 42 2 3 4 5 34 3 4 5 6 34 4 5 6 1 34 # ljexceptions # NEXP 0 # IJ JJ MCJ #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK AOMT SOL TYPE MOLE NAME 1tethydMeOHa # building block (residue, nucleotide, etc.) # RNME AOMT # number of atoms, number of preceding exclusions # NMAT NLIN 9 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 18 4 0.23200 0 4 2 3 5 6 2 O5 54 16 -0.46400 0 4 3 4 6 7 3 C1 56 3 0.23200 1 4 4 5 7 8 4 C2 18 4 0.00000 1 3 5 6 7 5 C3 18 4 0.00000 1 1 6 6 C4 18 4 0.00000 1 0 7 CM1 15 4 0.23200 0 2 8 9 8 OM1 3 16 -0.64200 0 1 9 9 HO1 21 1 0.41000 1 0 # bonds # NB 9 # IB JB MCB 1 2 20 1 6 26 2 3 20 3 4 26 3 7 26 4 5 26 5 6 26 7 8 20 8 9 1 # bond angles # NBA 10 # IB JB KB MCB 2 1 6 9 1 2 3 10 2 3 4 9 2 3 7 9 4 3 7 8 3 4 5 8 4 5 6 8 1 6 5 8 3 7 8 9 7 8 9 12 # improper dihedrals # NIDA 1 # IB JB KB LB MCB 7 2 4 3 2 # dihedrals # NDA 11 # IB JB KB LB MCB 6 1 2 3 42 2 1 6 5 34 1 2 3 4 42 2 3 4 5 34 2 3 7 8 34 2 3 7 8 51 2 3 7 8 52 4 3 7 8 50 3 4 5 6 34 4 5 6 1 34 3 7 8 9 43 # ljexceptions # NEXP 2 # IJ JJ MCJ 1 7 3 0 5 7 3 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK BOMT SOL TYPE MOLE NAME 1tethydMeOHb # building block (residue, nucleotide, etc.) # RNME BOMT # number of atoms, number of preceding exclusions # NMAT NLIN 9 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 18 4 0.23200 0 4 2 3 5 6 2 O5 54 16 -0.46400 0 4 3 4 6 7 3 C1 56 3 0.23200 1 4 4 5 7 8 4 C2 18 4 0.00000 1 3 5 6 7 5 C3 18 4 0.00000 1 1 6 6 C4 18 4 0.00000 1 0 7 CM1 15 4 0.23200 0 2 8 9 8 OM1 3 16 -0.64200 0 1 9 9 HO1 21 1 0.41000 1 0 # bonds # NB 9 # IB JB MCB 1 2 20 1 6 26 2 3 20 3 4 26 3 7 26 4 5 26 5 6 26 7 8 20 8 9 1 # bond angles # NBA 10 # IB JB KB MCB 2 1 6 9 1 2 3 10 2 3 4 9 2 3 7 9 4 3 7 8 3 4 5 8 4 5 6 8 1 6 5 8 3 7 8 9 7 8 9 12 # improper dihedrals # NIDA 1 # IB JB KB LB MCB 3 2 4 7 2 # dihedrals # NDA 11 # IB JB KB LB MCB 6 1 2 3 42 2 1 6 5 34 1 2 3 4 42 2 3 4 5 34 2 3 7 8 34 2 3 7 8 50 2 3 7 8 52 4 3 7 8 51 3 4 5 6 34 4 5 6 1 34 3 7 8 9 43 # ljexceptions # NEXP 2 # IJ JJ MCJ 1 7 3 0 5 7 3 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK AMMT SOL TYPE MOLE NAME 1tethydMeOMea # building block (residue, nucleotide, etc.) # RNME AMMT # number of atoms, number of preceding exclusions # NMAT NLIN 9 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 18 4 0.23200 0 4 2 3 5 6 2 O5 54 16 -0.46400 0 4 3 4 6 7 3 C1 56 3 0.23200 1 4 4 5 7 8 4 C2 18 4 0.00000 1 3 5 6 7 5 C3 18 4 0.00000 1 1 6 6 C4 18 4 0.00000 1 0 7 CM1 15 4 0.23200 0 2 8 9 8 OM1 4 16 -0.46400 0 1 9 9 CM2 16 5 0.23200 1 0 # bonds # NB 9 # IB JB MCB 1 2 20 1 6 26 2 3 20 3 4 26 3 7 26 4 5 26 5 6 26 7 8 20 8 9 20 # bond angles # NBA 10 # IB JB KB MCB 2 1 6 9 1 2 3 10 2 3 4 9 2 3 7 9 4 3 7 8 3 4 5 8 4 5 6 8 1 6 5 8 3 7 8 9 7 8 9 10 # improper dihedrals # NIDA 1 # IB JB KB LB MCB 7 2 4 3 2 # dihedrals # NDA 11 # IB JB KB LB MCB 6 1 2 3 42 2 1 6 5 34 1 2 3 4 42 2 3 4 5 34 2 3 7 8 34 2 3 7 8 51 2 3 7 8 52 4 3 7 8 50 3 4 5 6 34 4 5 6 1 34 3 7 8 9 42 # ljexceptions # NEXP 2 # IJ JJ MCJ 1 7 3 0 5 7 3 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK BMMT SOL TYPE MOLE NAME 1tethydMeOMeb # building block (residue, nucleotide, etc.) # RNME BMMT # number of atoms, number of preceding exclusions # NMAT NLIN 9 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 18 4 0.23200 0 4 2 3 5 6 2 O5 54 16 -0.46400 0 4 3 4 6 7 3 C1 56 3 0.23200 1 4 4 5 7 8 4 C2 18 4 0.00000 1 3 5 6 7 5 C3 18 4 0.00000 1 1 6 6 C4 18 4 0.00000 1 0 7 CM1 15 4 0.23200 0 2 8 9 8 OM1 4 16 -0.46400 0 1 9 9 CM2 16 5 0.23200 1 0 # bonds # NB 9 # IB JB MCB 1 2 20 1 6 26 2 3 20 3 4 26 3 7 26 4 5 26 5 6 26 7 8 20 8 9 20 # bond angles # NBA 10 # IB JB KB MCB 2 1 6 9 1 2 3 10 2 3 4 9 2 3 7 9 4 3 7 8 3 4 5 8 4 5 6 8 1 6 5 8 3 7 8 9 7 8 9 10 # improper dihedrals # NIDA 1 # IB JB KB LB MCB 3 2 4 7 2 # dihedrals # NDA 11 # IB JB KB LB MCB 6 1 2 3 42 2 1 6 5 34 1 2 3 4 42 2 3 4 5 34 2 3 7 8 34 2 3 7 8 50 2 3 7 8 52 4 3 7 8 51 3 4 5 6 34 4 5 6 1 34 3 7 8 9 42 # ljexceptions # NEXP 2 # IJ JJ MCJ 1 7 3 0 5 7 3 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK AETT SOL TYPE MOLE NAME 1tethydEta # building block (residue, nucleotide, etc.) # RNME AETT # number of atoms, number of preceding exclusions # NMAT NLIN 8 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 18 4 0.23200 0 4 2 3 5 6 2 O5 54 16 -0.46400 0 4 3 4 6 7 3 C1 56 3 0.23200 1 4 4 5 7 8 4 C2 18 4 0.00000 1 3 5 6 7 5 C3 18 4 0.00000 1 1 6 6 C4 18 4 0.00000 1 0 7 CM1 15 4 0.00000 1 1 8 8 CM2 16 5 0.00000 1 0 # bonds # NB 8 # IB JB MCB 1 2 20 1 6 26 2 3 20 3 4 26 3 7 26 4 5 26 5 6 26 7 8 26 # bond angles # NBA 9 # IB JB KB MCB 2 1 6 9 1 2 3 10 2 3 4 9 2 3 7 9 4 3 7 8 3 4 5 8 4 5 6 8 1 6 5 8 3 7 8 8 # improper dihedrals # NIDA 1 # IB JB KB LB MCB 7 2 4 3 2 # dihedrals # NDA 9 # IB JB KB LB MCB 6 1 2 3 42 2 1 6 5 34 1 2 3 4 42 2 3 4 5 34 2 3 7 8 34 2 3 7 8 49 4 3 7 8 48 3 4 5 6 34 4 5 6 1 34 # ljexceptions # NEXP 2 # IJ JJ MCJ 1 7 3 0 5 7 3 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK BETT SOL TYPE MOLE NAME 1tethydEtb # building block (residue, nucleotide, etc.) # RNME BETT # number of atoms, number of preceding exclusions # NMAT NLIN 8 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 18 4 0.23200 0 4 2 3 5 6 2 O5 54 16 -0.46400 0 4 3 4 6 7 3 C1 56 3 0.23200 1 4 4 5 7 8 4 C2 18 4 0.00000 1 3 5 6 7 5 C3 18 4 0.00000 1 1 6 6 C4 18 4 0.00000 1 0 7 CM1 15 4 0.00000 1 1 8 8 CM2 16 5 0.00000 1 0 # bonds # NB 8 # IB JB MCB 1 2 20 1 6 26 2 3 20 3 4 26 3 7 26 4 5 26 5 6 26 7 8 26 # bond angles # NBA 9 # IB JB KB MCB 2 1 6 9 1 2 3 10 2 3 4 9 2 3 7 9 4 3 7 8 3 4 5 8 4 5 6 8 1 6 5 8 3 7 8 8 # improper dihedrals # NIDA 1 # IB JB KB LB MCB 3 2 4 7 2 # dihedrals # NDA 9 # IB JB KB LB MCB 6 1 2 3 42 2 1 6 5 34 1 2 3 4 42 2 3 4 5 34 2 3 7 8 34 2 3 7 8 48 4 3 7 8 49 3 4 5 6 34 4 5 6 1 34 # ljexceptions # NEXP 2 # IJ JJ MCJ 1 7 3 0 5 7 3 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK CDLC SOL TYPE MOLE NAME cis12cyclohexanediol # building block (residue, nucleotide, etc.) # RNME CDLC # number of atoms, number of preceding exclusions # NMAT NLIN 10 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C1 56 3 0.23200 0 7 2 3 4 5 7 9 10 2 O1 3 16 -0.64200 0 3 3 4 10 3 HO1 21 1 0.41000 1 0 4 C2 56 3 0.23200 0 5 5 6 7 8 10 5 O2 3 16 -0.64200 0 2 6 7 6 HO2 21 1 0.41000 1 0 7 C3 18 4 0.00000 1 2 8 9 8 C4 18 4 0.00000 1 2 9 10 9 C5 18 4 0.00000 1 1 10 10 C6 18 4 0.00000 1 0 # bonds # NB 10 # IB JB MCB 1 2 20 1 4 26 1 10 26 2 3 1 4 5 20 4 7 26 5 6 1 7 8 26 8 9 26 9 10 26 # bond angles # NBA 12 # IB JB KB MCB 2 1 4 9 2 1 10 9 4 1 10 8 1 2 3 12 1 4 5 9 1 4 7 8 5 4 7 9 4 5 6 12 4 7 8 8 7 8 9 8 8 9 10 8 1 10 9 8 # improper dihedrals # NIDA 2 # IB JB KB LB MCB 4 1 7 5 2 2 4 10 1 2 # dihedrals # NDA 9 # IB JB KB LB MCB 4 1 2 3 43 2 1 4 5 52 10 1 4 7 34 4 1 10 9 34 1 4 5 6 43 1 4 7 8 34 4 7 8 9 34 7 8 9 10 34 8 9 10 1 34 # ljexceptions # NEXP 8 # IJ JJ MCJ 2 7 4 0 2 9 4 0 3 7 2 0 3 9 2 0 5 8 4 0 5 10 4 0 6 8 2 0 6 10 2 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK CDLT SOL TYPE MOLE NAME trans12cyclohexanediol # building block (residue, nucleotide, etc.) # RNME CDLT # number of atoms, number of preceding exclusions # NMAT NLIN 10 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C1 56 3 0.23200 0 7 2 3 4 5 7 9 10 2 O1 3 16 -0.64200 0 3 3 4 10 3 HO1 21 1 0.41000 1 0 4 C2 56 3 0.23200 0 5 5 6 7 8 10 5 O2 3 16 -0.64200 0 2 6 7 6 HO2 21 1 0.41000 1 0 7 C3 18 4 0.00000 1 2 8 9 8 C4 18 4 0.00000 1 2 9 10 9 C5 18 4 0.00000 1 1 10 10 C6 18 4 0.00000 1 0 # bonds # NB 10 # IB JB MCB 1 2 20 1 4 26 1 10 26 2 3 1 4 5 20 4 7 26 5 6 1 7 8 26 8 9 26 9 10 26 # bond angles # NBA 12 # IB JB KB MCB 2 1 4 9 2 1 10 9 4 1 10 8 1 2 3 12 1 4 5 9 1 4 7 8 5 4 7 9 4 5 6 12 4 7 8 8 7 8 9 8 8 9 10 8 1 10 9 8 # improper dihedrals # NIDA 2 # IB JB KB LB MCB 4 1 7 5 2 1 4 10 2 2 # dihedrals # NDA 9 # IB JB KB LB MCB 4 1 2 3 43 2 1 4 5 52 10 1 4 7 34 4 1 10 9 34 1 4 5 6 43 1 4 7 8 34 4 7 8 9 34 7 8 9 10 34 8 9 10 1 34 # ljexceptions # NEXP 8 # IJ JJ MCJ 2 7 4 0 2 9 4 0 3 7 2 0 3 9 2 0 5 8 4 0 5 10 4 0 6 8 2 0 6 10 2 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK C13D SOL TYPE MOLE NAME cis13cyclohexanediol # building block (residue, nucleotide, etc.) # RNME C13D # number of atoms, number of preceding exclusions # NMAT NLIN 10 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C1 56 3 0.23200 0 6 2 3 4 5 9 10 2 O1 3 16 -0.64200 0 3 3 4 10 3 HO1 21 1 0.41000 1 0 4 C2 18 4 0.00000 1 4 5 6 8 10 5 C3 56 3 0.23200 0 4 6 7 8 9 6 O3 3 16 -0.64200 0 2 7 8 7 HO3 21 1 0.41000 1 0 8 C4 18 4 0.00000 1 2 9 10 9 C5 18 4 0.00000 1 1 10 10 C6 18 4 0.00000 1 0 # bonds # NB 10 # IB JB MCB 1 2 20 1 4 26 1 10 26 2 3 1 4 5 26 5 6 20 5 8 26 6 7 1 8 9 26 9 10 26 # bond angles # NBA 12 # IB JB KB MCB 2 1 4 9 2 1 10 9 4 1 10 8 1 2 3 12 1 4 5 8 4 5 6 9 4 5 8 8 6 5 8 9 5 6 7 12 5 8 9 8 8 9 10 8 1 10 9 8 # improper dihedrals # NIDA 2 # IB JB KB LB MCB 5 4 8 6 2 2 4 10 1 2 # dihedrals # NDA 8 # IB JB KB LB MCB 4 1 2 3 43 10 1 4 5 34 4 1 10 9 34 1 4 5 8 34 4 5 6 7 43 4 5 8 9 34 5 8 9 10 34 8 9 10 1 34 # ljexceptions # NEXP 8 # IJ JJ MCJ 1 6 4 0 1 7 2 0 2 5 4 0 2 9 4 0 3 5 2 0 3 9 2 0 6 9 4 0 7 9 2 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK CCTC SOL TYPE MOLE NAME ciscis135cyclohexanetriol # building block (residue, nucleotide, etc.) # RNME CCTC # number of atoms, number of preceding exclusions # NMAT NLIN 12 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C1 56 3 0.23200 0 6 2 3 4 5 9 12 2 O1 3 16 -0.64200 0 3 3 4 12 3 HO1 21 1 0.41000 1 0 4 C2 18 4 0.00000 1 4 5 6 8 12 5 C3 56 3 0.23200 0 4 6 7 8 9 6 O3 3 16 -0.64200 0 2 7 8 7 HO3 21 1 0.41000 1 0 8 C4 18 4 0.00000 1 3 9 10 12 9 C5 56 3 0.23200 0 3 10 11 12 10 O5 3 16 -0.64200 0 2 11 12 11 HO5 21 1 0.41000 1 0 12 C6 18 4 0.00000 1 0 # bonds # NB 12 # IB JB MCB 1 2 20 1 4 26 1 12 26 2 3 1 4 5 26 5 6 20 5 8 26 6 7 1 8 9 26 9 10 20 9 12 26 10 11 1 # bond angles # NBA 15 # IB JB KB MCB 2 1 4 9 2 1 12 9 4 1 12 8 1 2 3 12 1 4 5 8 4 5 6 9 4 5 8 8 6 5 8 9 5 6 7 12 5 8 9 8 8 9 10 9 8 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 # improper dihedrals # NIDA 3 # IB JB KB LB MCB 5 4 8 6 2 9 8 12 10 2 2 4 12 1 2 # dihedrals # NDA 9 # IB JB KB LB MCB 4 1 2 3 43 12 1 4 5 34 4 1 12 9 34 1 4 5 8 34 4 5 6 7 43 4 5 8 9 34 5 8 9 12 34 8 9 10 11 43 8 9 12 1 34 # ljexceptions # NEXP 12 # IJ JJ MCJ 1 6 4 0 1 7 2 0 1 10 4 0 1 11 2 0 2 5 4 0 2 9 4 0 3 5 2 0 3 9 2 0 5 10 4 0 5 11 2 0 6 9 4 0 7 9 2 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK M3CO SOL TYPE MOLE NAME cis3methoxycyclohexanol # building block (residue, nucleotide, etc.) # RNME M3CO # number of atoms, number of preceding exclusions # NMAT NLIN 10 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C1 56 3 0.23200 0 6 2 3 4 5 9 10 2 O1 3 16 -0.64200 0 3 3 4 10 3 HO1 21 1 0.41000 1 0 4 C2 18 4 0.00000 1 4 5 6 8 10 5 C3 56 3 0.23200 0 4 6 7 8 9 6 O3 4 16 -0.46400 0 2 7 8 7 CM3 16 5 0.23200 1 0 8 C4 18 4 0.00000 1 2 9 10 9 C5 18 4 0.00000 1 1 10 10 C6 18 4 0.00000 1 0 # bonds # NB 10 # IB JB MCB 1 2 20 1 4 26 1 10 26 2 3 1 4 5 26 5 6 20 5 8 26 6 7 20 8 9 26 9 10 26 # bond angles # NBA 12 # IB JB KB MCB 2 1 4 9 2 1 10 9 4 1 10 8 1 2 3 12 1 4 5 8 4 5 6 9 4 5 8 8 6 5 8 9 5 6 7 10 5 8 9 8 8 9 10 8 1 10 9 8 # improper dihedrals # NIDA 2 # IB JB KB LB MCB 5 4 8 6 2 2 4 10 1 2 # dihedrals # NDA 10 # IB JB KB LB MCB 4 1 2 3 43 10 1 4 5 34 4 1 10 9 34 1 4 5 8 34 4 5 6 7 42 4 5 6 7 46 8 5 6 7 47 4 5 8 9 34 5 8 9 10 34 8 9 10 1 34 # ljexceptions # NEXP 6 # IJ JJ MCJ 1 6 4 0 2 5 4 0 2 9 4 0 3 5 2 0 3 9 2 0 6 9 4 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK M3TO SOL TYPE MOLE NAME trans3methoxycyclohexanol # building block (residue, nucleotide, etc.) # RNME M3TO # number of atoms, number of preceding exclusions # NMAT NLIN 10 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C1 56 3 0.23200 0 6 2 3 4 5 9 10 2 O1 3 16 -0.64200 0 3 3 4 10 3 HO1 21 1 0.41000 1 0 4 C2 18 4 0.00000 1 4 5 6 8 10 5 C3 56 3 0.23200 0 4 6 7 8 9 6 O3 4 16 -0.46400 0 2 7 8 7 CM3 16 5 0.23200 1 0 8 C4 18 4 0.00000 1 2 9 10 9 C5 18 4 0.00000 1 1 10 10 C6 18 4 0.00000 1 0 # bonds # NB 10 # IB JB MCB 1 2 20 1 4 26 1 10 26 2 3 1 4 5 26 5 6 20 5 8 26 6 7 20 8 9 26 9 10 26 # bond angles # NBA 12 # IB JB KB MCB 2 1 4 9 2 1 10 9 4 1 10 8 1 2 3 12 1 4 5 8 4 5 6 9 4 5 8 8 6 5 8 9 5 6 7 10 5 8 9 8 8 9 10 8 1 10 9 8 # improper dihedrals # NIDA 2 # IB JB KB LB MCB 6 4 8 5 2 2 4 10 1 2 # dihedrals # NDA 10 # IB JB KB LB MCB 4 1 2 3 43 10 1 4 5 34 4 1 10 9 34 1 4 5 8 34 4 5 6 7 42 4 5 6 7 47 8 5 6 7 46 4 5 8 9 34 5 8 9 10 34 8 9 10 1 34 # ljexceptions # NEXP 6 # IJ JJ MCJ 1 6 4 0 2 5 4 0 2 9 4 0 3 5 2 0 3 9 2 0 6 9 4 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK M13D SOL TYPE MOLE NAME cis13dimethoxycyclohexane # building block (residue, nucleotide, etc.) # RNME M13D # number of atoms, number of preceding exclusions # NMAT NLIN 10 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C1 56 3 0.23200 0 6 2 3 4 5 9 10 2 O1 4 16 -0.46400 0 3 3 4 10 3 CM1 16 5 0.23200 1 0 4 C2 18 4 0.00000 1 4 5 6 8 10 5 C3 56 3 0.23200 0 4 6 7 8 9 6 O3 4 16 -0.46400 0 2 7 8 7 CM3 16 5 0.23200 1 0 8 C4 18 4 0.00000 1 2 9 10 9 C5 18 4 0.00000 1 1 10 10 C6 18 4 0.00000 1 0 # bonds # NB 10 # IB JB MCB 1 2 20 1 4 26 1 10 26 2 3 20 4 5 26 5 6 20 5 8 26 6 7 20 8 9 26 9 10 26 # bond angles # NBA 12 # IB JB KB MCB 2 1 4 9 2 1 10 9 4 1 10 8 1 2 3 10 1 4 5 8 4 5 6 9 4 5 8 8 6 5 8 9 5 6 7 10 5 8 9 8 8 9 10 8 1 10 9 8 # improper dihedrals # NIDA 2 # IB JB KB LB MCB 5 4 8 6 2 2 4 10 1 2 # dihedrals # NDA 12 # IB JB KB LB MCB 4 1 2 3 42 4 1 2 3 47 10 1 2 3 46 10 1 4 5 34 4 1 10 9 34 1 4 5 8 34 4 5 6 7 42 4 5 6 7 46 8 5 6 7 47 4 5 8 9 34 5 8 9 10 34 8 9 10 1 34 # ljexceptions # NEXP 4 # IJ JJ MCJ 1 6 4 0 2 5 4 0 2 9 4 0 6 9 4 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK CHOL SOL TYPE MOLE NAME cyclohexanol # building block (residue, nucleotide, etc.) # RNME CHOL # number of atoms, number of preceding exclusions # NMAT NLIN 8 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C1 56 3 0.23200 0 6 2 3 4 5 7 8 2 O1 3 16 -0.64200 0 3 3 4 8 3 HO1 21 1 0.41000 1 0 4 C2 18 4 0.00000 1 3 5 6 8 5 C3 18 4 0.00000 1 2 6 7 6 C4 18 4 0.00000 1 2 7 8 7 C5 18 4 0.00000 1 1 8 8 C6 18 4 0.00000 1 0 # bonds # NB 8 # IB JB MCB 1 2 20 1 4 26 1 8 26 2 3 1 4 5 26 5 6 26 6 7 26 7 8 26 # bond angles # NBA 9 # IB JB KB MCB 2 1 4 9 2 1 8 9 4 1 8 8 1 2 3 12 1 4 5 8 4 5 6 8 5 6 7 8 6 7 8 8 1 8 7 8 # improper dihedrals # NIDA 1 # IB JB KB LB MCB 2 4 8 1 2 # dihedrals # NDA 7 # IB JB KB LB MCB 4 1 2 3 43 8 1 4 5 34 4 1 8 7 34 1 4 5 6 34 4 5 6 7 34 5 6 7 8 34 6 7 8 1 34 # ljexceptions # NEXP 4 # IJ JJ MCJ 2 5 4 0 2 7 4 0 3 5 2 0 3 7 2 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK MCH SOL TYPE MOLE NAME methylcyclohexane # building block (residue, nucleotide, etc.) # RNME MCH # number of atoms, number of preceding exclusions # NMAT NLIN 7 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C1 56 3 0.00000 1 5 2 3 4 6 7 2 CM1 16 5 0.00000 1 2 3 7 3 C2 18 4 0.00000 1 3 4 5 7 4 C3 18 4 0.00000 1 2 5 6 5 C4 18 4 0.00000 1 2 6 7 6 C5 18 4 0.00000 1 1 7 7 C6 18 4 0.00000 1 0 # bonds # NB 7 # IB JB MCB 1 2 26 1 3 26 1 7 26 3 4 26 4 5 26 5 6 26 6 7 26 # bond angles # NBA 8 # IB JB KB MCB 2 1 3 8 2 1 7 8 3 1 7 8 1 3 4 8 3 4 5 8 4 5 6 8 5 6 7 8 1 7 6 8 # improper dihedrals # NIDA 1 # IB JB KB LB MCB 2 3 7 1 2 # dihedrals # NDA 6 # IB JB KB LB MCB 7 1 3 4 34 3 1 7 6 34 1 3 4 5 34 3 4 5 6 34 4 5 6 7 34 5 6 7 1 34 # ljexceptions # NEXP 2 # IJ JJ MCJ 2 4 3 0 2 6 3 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK MOCH SOL TYPE MOLE NAME methoxycyclohexane # building block (residue, nucleotide, etc.) # RNME MOCH # number of atoms, number of preceding exclusions # NMAT NLIN 8 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C1 56 3 0.23200 0 6 2 3 4 5 7 8 2 O1 4 16 -0.46400 0 3 3 4 8 3 CM1 16 5 0.23200 1 0 4 C2 18 4 0.00000 1 3 5 6 8 5 C3 18 4 0.00000 1 2 6 7 6 C4 18 4 0.00000 1 2 7 8 7 C5 18 4 0.00000 1 1 8 8 C6 18 4 0.00000 1 0 # bonds # NB 8 # IB JB MCB 1 2 20 1 4 26 1 8 26 2 3 20 4 5 26 5 6 26 6 7 26 7 8 26 # bond angles # NBA 9 # IB JB KB MCB 2 1 4 9 2 1 8 9 4 1 8 8 1 2 3 10 1 4 5 8 4 5 6 8 5 6 7 8 6 7 8 8 1 8 7 8 # improper dihedrals # NIDA 1 # IB JB KB LB MCB 2 4 8 1 2 # dihedrals # NDA 9 # IB JB KB LB MCB 4 1 2 3 42 4 1 2 3 47 8 1 2 3 46 8 1 4 5 34 4 1 8 7 34 1 4 5 6 34 4 5 6 7 34 5 6 7 8 34 6 7 8 1 34 # ljexceptions # NEXP 2 # IJ JJ MCJ 2 5 4 0 2 7 4 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK ETCH SOL TYPE MOLE NAME ethylcyclohexane # building block (residue, nucleotide, etc.) # RNME ETCH # number of atoms, number of preceding exclusions # NMAT NLIN 8 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C1 56 3 0.00000 1 6 2 3 5 6 7 8 2 C2 18 4 0.00000 1 4 3 4 6 7 3 C3 18 4 0.00000 1 2 4 5 4 C4 18 4 0.00000 1 2 5 6 5 C5 18 4 0.00000 1 1 6 6 C6 18 4 0.00000 1 1 7 7 CE1 15 4 0.00000 1 1 8 8 CE2 16 5 0.00000 1 0 # bonds # NB 8 # IB JB MCB 1 2 26 1 6 26 1 7 26 2 3 26 3 4 26 4 5 26 5 6 26 7 8 26 # bond angles # NBA 9 # IB JB KB MCB 2 1 6 8 2 1 7 8 6 1 7 8 1 2 3 8 2 3 4 8 3 4 5 8 4 5 6 8 1 6 5 8 1 7 8 8 # improper dihedrals # NIDA 1 # IB JB KB LB MCB 7 2 6 1 2 # dihedrals # NDA 9 # IB JB KB LB MCB 6 1 2 3 34 2 1 6 5 34 2 1 7 8 34 2 1 7 8 49 6 1 7 8 48 1 2 3 4 34 2 3 4 5 34 3 4 5 6 34 4 5 6 1 34 # ljexceptions # NEXP 2 # IJ JJ MCJ 3 7 3 0 5 7 3 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK CHX SOL TYPE MOLE NAME cyclohexane # building block (residue, nucleotide, etc.) # RNME CHX # number of atoms, number of preceding exclusions # NMAT NLIN 6 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C1 18 4 0.00000 1 4 2 3 5 6 2 C2 18 4 0.00000 1 3 3 4 6 3 C3 18 4 0.00000 1 2 4 5 4 C4 18 4 0.00000 1 2 5 6 5 C5 18 4 0.00000 1 1 6 6 C6 18 4 0.00000 1 0 # bonds # NB 6 # IB JB MCB 1 2 26 1 6 26 2 3 26 3 4 26 4 5 26 5 6 26 # bond angles # NBA 6 # IB JB KB MCB 2 1 6 8 1 2 3 8 2 3 4 8 3 4 5 8 4 5 6 8 1 6 5 8 # improper dihedrals # NIDA 0 # IB JB KB LB MCB # dihedrals # NDA 6 # IB JB KB LB MCB 6 1 2 3 34 2 1 6 5 34 1 2 3 4 34 2 3 4 5 34 3 4 5 6 34 4 5 6 1 34 # ljexceptions # NEXP 0 # IJ JJ MCJ #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK OMCX SOL TYPE MOLE NAME cyclohexMeOH # building block (residue, nucleotide, etc.) # RNME OMCX # number of atoms, number of preceding exclusions # NMAT NLIN 9 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C1 56 3 0.00000 1 6 2 3 5 6 7 8 2 C2 18 4 0.00000 1 4 3 4 6 7 3 C3 18 4 0.00000 1 2 4 5 4 C4 18 4 0.00000 1 2 5 6 5 C5 18 4 0.00000 1 1 6 6 C6 18 4 0.00000 1 1 7 7 CM1 15 4 0.23200 0 2 8 9 8 OM1 3 16 -0.64200 0 1 9 9 HO1 21 1 0.41000 1 0 # bonds # NB 9 # IB JB MCB 1 2 26 1 6 26 1 7 26 2 3 26 3 4 26 4 5 26 5 6 26 7 8 20 8 9 1 # bond angles # NBA 10 # IB JB KB MCB 2 1 6 8 2 1 7 8 6 1 7 8 1 2 3 8 2 3 4 8 3 4 5 8 4 5 6 8 1 6 5 8 1 7 8 9 7 8 9 12 # improper dihedrals # NIDA 1 # IB JB KB LB MCB 1 2 6 7 2 # dihedrals # NDA 10 # IB JB KB LB MCB 6 1 2 3 34 2 1 6 5 34 2 1 7 8 34 2 1 7 8 50 6 1 7 8 51 1 2 3 4 34 2 3 4 5 34 3 4 5 6 34 4 5 6 1 34 1 7 8 9 43 # ljexceptions # NEXP 2 # IJ JJ MCJ 3 7 3 0 5 7 3 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK MMCX SOL TYPE MOLE NAME cyclohexMeOMe # building block (residue, nucleotide, etc.) # RNME MMCX # number of atoms, number of preceding exclusions # NMAT NLIN 9 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C1 56 3 0.00000 1 6 2 3 5 6 7 8 2 C2 18 4 0.00000 1 4 3 4 6 7 3 C3 18 4 0.00000 1 2 4 5 4 C4 18 4 0.00000 1 2 5 6 5 C5 18 4 0.00000 1 1 6 6 C6 18 4 0.00000 1 1 7 7 CM1 15 4 0.23200 0 2 8 9 8 OM1 4 16 -0.46400 0 1 9 9 CM2 16 5 0.23200 1 0 # bonds # NB 9 # IB JB MCB 1 2 26 1 6 26 1 7 26 2 3 26 3 4 26 4 5 26 5 6 26 7 8 20 8 9 20 # bond angles # NBA 10 # IB JB KB MCB 2 1 6 8 2 1 7 8 6 1 7 8 1 2 3 8 2 3 4 8 3 4 5 8 4 5 6 8 1 6 5 8 1 7 8 9 7 8 9 10 # improper dihedrals # NIDA 1 # IB JB KB LB MCB 1 2 6 7 2 # dihedrals # NDA 10 # IB JB KB LB MCB 6 1 2 3 34 2 1 6 5 34 2 1 7 8 34 2 1 7 8 50 6 1 7 8 51 1 2 3 4 34 2 3 4 5 34 3 4 5 6 34 4 5 6 1 34 1 7 8 9 42 # ljexceptions # NEXP 2 # IJ JJ MCJ 3 7 3 0 5 7 3 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK AA11 SOL TYPE MOLE NAME aa11digluc # building block (residue, nucleotide, etc.) # RNME AA11 # number of atoms, number of preceding exclusions # NMAT NLIN 31 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 11 14 15 17 18 2 O5 54 16 -0.46400 0 5 3 4 8 14 17 3 C1 56 3 0.46400 0 5 4 5 8 9 11 4 O1 4 16 -0.46400 0 4 5 6 8 20 5 C1b 56 3 0.46400 0 5 6 7 20 21 23 6 O5b 54 16 -0.46400 0 4 7 20 26 29 7 C5b 56 3 0.23200 1 5 23 26 27 29 30 8 C2 56 3 0.23200 0 5 9 10 11 12 14 9 O2 3 16 -0.64200 0 2 10 11 10 HO2 21 1 0.41000 1 0 11 C3 56 3 0.23200 0 4 12 13 14 15 12 O3 3 16 -0.64200 0 2 13 14 13 HO3 21 1 0.41000 1 0 14 C4 56 3 0.23200 0 3 15 16 17 15 O4 3 16 -0.64200 0 1 16 16 HO4 21 1 0.41000 1 0 17 C6 15 4 0.23200 0 2 18 19 18 O6 3 16 -0.64200 0 1 19 19 HO6 21 1 0.41000 1 0 20 C2b 56 3 0.23200 0 5 21 22 23 24 26 21 O2b 3 16 -0.64200 0 2 22 23 22 HO2b 21 1 0.41000 1 0 23 C3b 56 3 0.23200 0 4 24 25 26 27 24 O3b 3 16 -0.64200 0 2 25 26 25 HO3b 21 1 0.41000 1 0 26 C4b 56 3 0.23200 0 3 27 28 29 27 O4b 3 16 -0.64200 0 1 28 28 HO4b 21 1 0.41000 1 0 29 C6b 15 4 0.23200 0 2 30 31 30 O6b 3 16 -0.64200 0 1 31 31 HO6b 21 1 0.41000 1 0 # bonds # NB 32 # IB JB MCB 1 2 20 1 14 26 1 17 26 2 3 20 3 4 20 3 8 26 4 5 20 5 6 20 5 20 26 6 7 20 7 26 26 7 29 26 8 9 20 8 11 26 9 10 1 11 12 20 11 14 26 12 13 1 14 15 20 15 16 1 17 18 20 18 19 1 20 21 20 20 23 26 21 22 1 23 24 20 23 26 26 24 25 1 26 27 20 27 28 1 29 30 20 30 31 1 # bond angles # NBA 43 # IB JB KB MCB 2 1 14 9 2 1 17 9 14 1 17 8 1 2 3 10 2 3 4 9 2 3 8 9 4 3 8 9 3 4 5 10 4 5 6 9 4 5 20 9 6 5 20 9 5 6 7 10 6 7 26 9 6 7 29 9 26 7 29 8 3 8 9 9 3 8 11 8 9 8 11 9 8 9 10 12 8 11 12 9 8 11 14 8 12 11 14 9 11 12 13 12 1 14 11 8 1 14 15 9 11 14 15 9 14 15 16 12 1 17 18 9 17 18 19 12 5 20 21 9 5 20 23 8 21 20 23 9 20 21 22 12 20 23 24 9 20 23 26 8 24 23 26 9 23 24 25 12 7 26 23 8 7 26 27 9 23 26 27 9 26 27 28 12 7 29 30 9 29 30 31 12 # improper dihedrals # NIDA 10 # IB JB KB LB MCB 14 1 11 15 2 26 7 23 27 2 4 2 8 3 2 11 8 14 12 2 9 3 11 8 2 17 2 14 1 2 4 6 20 5 2 23 20 26 24 2 21 5 23 20 2 29 6 26 7 2 # dihedrals # NDA 48 # IB JB KB LB MCB 14 1 2 3 42 2 1 14 11 34 2 1 14 15 53 2 1 17 18 34 2 1 17 18 51 2 1 17 18 52 14 1 17 18 50 1 2 3 4 45 1 2 3 8 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 47 8 3 4 5 46 2 3 8 9 53 2 3 8 11 34 4 3 8 9 52 3 4 5 6 42 3 4 5 6 44 3 4 5 6 47 3 4 5 20 46 4 5 6 7 45 20 5 6 7 42 4 5 20 21 52 6 5 20 21 53 6 5 20 23 34 5 6 7 26 42 6 7 26 23 34 6 7 26 27 53 6 7 29 30 34 6 7 29 30 51 6 7 29 30 52 26 7 29 30 50 3 8 9 10 43 3 8 11 14 34 9 8 11 12 52 8 11 12 13 43 8 11 14 1 34 12 11 14 15 52 1 14 15 16 43 1 17 18 19 43 5 20 21 22 43 5 20 23 26 34 21 20 23 24 52 20 23 24 25 43 20 23 26 7 34 24 23 26 27 52 7 26 27 28 43 7 29 30 31 43 # ljexceptions # NEXP 32 # IJ JJ MCJ 1 4 4 0 1 12 4 0 1 13 2 0 2 10 2 0 2 16 2 0 3 12 4 0 3 13 2 0 3 17 3 0 4 7 4 0 4 11 4 0 4 17 5 0 4 23 4 0 4 29 5 0 5 24 4 0 5 25 2 0 5 29 3 0 6 22 2 0 6 28 2 0 7 24 4 0 7 25 2 0 8 15 4 0 8 16 2 0 9 14 4 0 10 14 2 0 11 17 3 0 12 17 5 0 20 27 4 0 20 28 2 0 21 26 4 0 22 26 2 0 23 29 3 0 24 29 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK AB11 SOL TYPE MOLE NAME ab11digluc # building block (residue, nucleotide, etc.) # RNME AB11 # number of atoms, number of preceding exclusions # NMAT NLIN 31 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 11 14 15 17 18 2 O5 54 16 -0.46400 0 5 3 4 8 14 17 3 C1 56 3 0.46400 0 5 4 5 8 9 11 4 O1 4 16 -0.46400 0 4 5 6 8 20 5 C1b 56 3 0.46400 0 5 6 7 20 21 23 6 O5b 54 16 -0.46400 0 4 7 20 26 29 7 C5b 56 3 0.23200 1 5 23 26 27 29 30 8 C2 56 3 0.23200 0 5 9 10 11 12 14 9 O2 3 16 -0.64200 0 2 10 11 10 HO2 21 1 0.41000 1 0 11 C3 56 3 0.23200 0 4 12 13 14 15 12 O3 3 16 -0.64200 0 2 13 14 13 HO3 21 1 0.41000 1 0 14 C4 56 3 0.23200 0 3 15 16 17 15 O4 3 16 -0.64200 0 1 16 16 HO4 21 1 0.41000 1 0 17 C6 15 4 0.23200 0 2 18 19 18 O6 3 16 -0.64200 0 1 19 19 HO6 21 1 0.41000 1 0 20 C2b 56 3 0.23200 0 5 21 22 23 24 26 21 O2b 3 16 -0.64200 0 2 22 23 22 HO2b 21 1 0.41000 1 0 23 C3b 56 3 0.23200 0 4 24 25 26 27 24 O3b 3 16 -0.64200 0 2 25 26 25 HO3b 21 1 0.41000 1 0 26 C4b 56 3 0.23200 0 3 27 28 29 27 O4b 3 16 -0.64200 0 1 28 28 HO4b 21 1 0.41000 1 0 29 C6b 15 4 0.23200 0 2 30 31 30 O6b 3 16 -0.64200 0 1 31 31 HO6b 21 1 0.41000 1 0 # bonds # NB 32 # IB JB MCB 1 2 20 1 14 26 1 17 26 2 3 20 3 4 20 3 8 26 4 5 20 5 6 20 5 20 26 6 7 20 7 26 26 7 29 26 8 9 20 8 11 26 9 10 1 11 12 20 11 14 26 12 13 1 14 15 20 15 16 1 17 18 20 18 19 1 20 21 20 20 23 26 21 22 1 23 24 20 23 26 26 24 25 1 26 27 20 27 28 1 29 30 20 30 31 1 # bond angles # NBA 43 # IB JB KB MCB 2 1 14 9 2 1 17 9 14 1 17 8 1 2 3 10 2 3 4 9 2 3 8 9 4 3 8 9 3 4 5 10 4 5 6 9 4 5 20 9 6 5 20 9 5 6 7 10 6 7 26 9 6 7 29 9 26 7 29 8 3 8 9 9 3 8 11 8 9 8 11 9 8 9 10 12 8 11 12 9 8 11 14 8 12 11 14 9 11 12 13 12 1 14 11 8 1 14 15 9 11 14 15 9 14 15 16 12 1 17 18 9 17 18 19 12 5 20 21 9 5 20 23 8 21 20 23 9 20 21 22 12 20 23 24 9 20 23 26 8 24 23 26 9 23 24 25 12 7 26 23 8 7 26 27 9 23 26 27 9 26 27 28 12 7 29 30 9 29 30 31 12 # improper dihedrals # NIDA 10 # IB JB KB LB MCB 14 1 11 15 2 3 2 8 4 2 26 7 23 27 2 11 8 14 12 2 9 3 11 8 2 17 2 14 1 2 4 6 20 5 2 23 20 26 24 2 21 5 23 20 2 29 6 26 7 2 # dihedrals # NDA 48 # IB JB KB LB MCB 14 1 2 3 42 2 1 14 11 34 2 1 14 15 53 2 1 17 18 34 2 1 17 18 51 2 1 17 18 52 14 1 17 18 50 1 2 3 4 45 1 2 3 8 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 46 8 3 4 5 47 2 3 8 9 53 2 3 8 11 34 4 3 8 9 52 3 4 5 6 42 3 4 5 6 44 3 4 5 6 47 3 4 5 20 46 4 5 6 7 45 20 5 6 7 42 4 5 20 21 52 6 5 20 21 53 6 5 20 23 34 5 6 7 26 42 6 7 26 23 34 6 7 26 27 53 6 7 29 30 34 6 7 29 30 51 6 7 29 30 52 26 7 29 30 50 3 8 9 10 43 3 8 11 14 34 9 8 11 12 52 8 11 12 13 43 8 11 14 1 34 12 11 14 15 52 1 14 15 16 43 1 17 18 19 43 5 20 21 22 43 5 20 23 26 34 21 20 23 24 52 20 23 24 25 43 20 23 26 7 34 24 23 26 27 52 7 26 27 28 43 7 29 30 31 43 # ljexceptions # NEXP 32 # IJ JJ MCJ 1 4 4 0 1 12 4 0 1 13 2 0 2 10 2 0 2 16 2 0 3 12 4 0 3 13 2 0 3 17 3 0 4 7 4 0 4 11 4 0 4 17 5 0 4 23 4 0 4 29 5 0 5 24 4 0 5 25 2 0 5 29 3 0 6 22 2 0 6 28 2 0 7 24 4 0 7 25 2 0 8 15 4 0 8 16 2 0 9 14 4 0 10 14 2 0 11 17 3 0 12 17 5 0 20 27 4 0 20 28 2 0 21 26 4 0 22 26 2 0 23 29 3 0 24 29 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK BB11 SOL TYPE MOLE NAME bb11digluc # building block (residue, nucleotide, etc.) # RNME BB11 # number of atoms, number of preceding exclusions # NMAT NLIN 31 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 11 14 15 17 18 2 O5 54 16 -0.46400 0 5 3 4 8 14 17 3 C1 56 3 0.46400 0 5 4 5 8 9 11 4 O1 4 16 -0.46400 0 4 5 6 8 20 5 C1b 56 3 0.46400 0 5 6 7 20 21 23 6 O5b 54 16 -0.46400 0 4 7 20 26 29 7 C5b 56 3 0.23200 1 5 23 26 27 29 30 8 C2 56 3 0.23200 0 5 9 10 11 12 14 9 O2 3 16 -0.64200 0 2 10 11 10 HO2 21 1 0.41000 1 0 11 C3 56 3 0.23200 0 4 12 13 14 15 12 O3 3 16 -0.64200 0 2 13 14 13 HO3 21 1 0.41000 1 0 14 C4 56 3 0.23200 0 3 15 16 17 15 O4 3 16 -0.64200 0 1 16 16 HO4 21 1 0.41000 1 0 17 C6 15 4 0.23200 0 2 18 19 18 O6 3 16 -0.64200 0 1 19 19 HO6 21 1 0.41000 1 0 20 C2b 56 3 0.23200 0 5 21 22 23 24 26 21 O2b 3 16 -0.64200 0 2 22 23 22 HO2b 21 1 0.41000 1 0 23 C3b 56 3 0.23200 0 4 24 25 26 27 24 O3b 3 16 -0.64200 0 2 25 26 25 HO3b 21 1 0.41000 1 0 26 C4b 56 3 0.23200 0 3 27 28 29 27 O4b 3 16 -0.64200 0 1 28 28 HO4b 21 1 0.41000 1 0 29 C6b 15 4 0.23200 0 2 30 31 30 O6b 3 16 -0.64200 0 1 31 31 HO6b 21 1 0.41000 1 0 # bonds # NB 32 # IB JB MCB 1 2 20 1 14 26 1 17 26 2 3 20 3 4 20 3 8 26 4 5 20 5 6 20 5 20 26 6 7 20 7 26 26 7 29 26 8 9 20 8 11 26 9 10 1 11 12 20 11 14 26 12 13 1 14 15 20 15 16 1 17 18 20 18 19 1 20 21 20 20 23 26 21 22 1 23 24 20 23 26 26 24 25 1 26 27 20 27 28 1 29 30 20 30 31 1 # bond angles # NBA 43 # IB JB KB MCB 2 1 14 9 2 1 17 9 14 1 17 8 1 2 3 10 2 3 4 9 2 3 8 9 4 3 8 9 3 4 5 10 4 5 6 9 4 5 20 9 6 5 20 9 5 6 7 10 6 7 26 9 6 7 29 9 26 7 29 8 3 8 9 9 3 8 11 8 9 8 11 9 8 9 10 12 8 11 12 9 8 11 14 8 12 11 14 9 11 12 13 12 1 14 11 8 1 14 15 9 11 14 15 9 14 15 16 12 1 17 18 9 17 18 19 12 5 20 21 9 5 20 23 8 21 20 23 9 20 21 22 12 20 23 24 9 20 23 26 8 24 23 26 9 23 24 25 12 7 26 23 8 7 26 27 9 23 26 27 9 26 27 28 12 7 29 30 9 29 30 31 12 # improper dihedrals # NIDA 10 # IB JB KB LB MCB 14 1 11 15 2 3 2 8 4 2 5 6 20 4 2 26 7 23 27 2 11 8 14 12 2 9 3 11 8 2 17 2 14 1 2 23 20 26 24 2 21 5 23 20 2 29 6 26 7 2 # dihedrals # NDA 48 # IB JB KB LB MCB 14 1 2 3 42 2 1 14 11 34 2 1 14 15 53 2 1 17 18 34 2 1 17 18 51 2 1 17 18 52 14 1 17 18 50 1 2 3 4 45 1 2 3 8 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 46 8 3 4 5 47 2 3 8 9 53 2 3 8 11 34 4 3 8 9 52 3 4 5 6 42 3 4 5 6 44 3 4 5 6 46 3 4 5 20 47 4 5 6 7 45 20 5 6 7 42 4 5 20 21 52 6 5 20 21 53 6 5 20 23 34 5 6 7 26 42 6 7 26 23 34 6 7 26 27 53 6 7 29 30 34 6 7 29 30 51 6 7 29 30 52 26 7 29 30 50 3 8 9 10 43 3 8 11 14 34 9 8 11 12 52 8 11 12 13 43 8 11 14 1 34 12 11 14 15 52 1 14 15 16 43 1 17 18 19 43 5 20 21 22 43 5 20 23 26 34 21 20 23 24 52 20 23 24 25 43 20 23 26 7 34 24 23 26 27 52 7 26 27 28 43 7 29 30 31 43 # ljexceptions # NEXP 32 # IJ JJ MCJ 1 4 4 0 1 12 4 0 1 13 2 0 2 10 2 0 2 16 2 0 3 12 4 0 3 13 2 0 3 17 3 0 4 7 4 0 4 11 4 0 4 17 5 0 4 23 4 0 4 29 5 0 5 24 4 0 5 25 2 0 5 29 3 0 6 22 2 0 6 28 2 0 7 24 4 0 7 25 2 0 8 15 4 0 8 16 2 0 9 14 4 0 10 14 2 0 11 17 3 0 12 17 5 0 20 27 4 0 20 28 2 0 21 26 4 0 22 26 2 0 23 29 3 0 24 29 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK AB12 SOL TYPE MOLE NAME ab12digluc # building block (residue, nucleotide, etc.) # RNME AB12 # number of atoms, number of preceding exclusions # NMAT NLIN 31 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 4 16 -0.46400 0 4 5 6 20 23 5 C2b 56 3 0.23200 1 6 19 20 21 23 24 26 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 18 C5b 56 3 0.23200 0 7 19 20 23 26 27 29 30 19 O5b 54 16 -0.46400 0 4 20 21 26 29 20 C1b 56 3 0.46400 0 3 21 22 23 21 O1b 3 16 -0.64200 0 1 22 22 HO1b 21 1 0.41000 1 0 23 C3b 56 3 0.23200 0 4 24 25 26 27 24 O3b 3 16 -0.64200 0 2 25 26 25 HO3b 21 1 0.41000 1 0 26 C4b 56 3 0.23200 0 3 27 28 29 27 O4b 3 16 -0.64200 0 1 28 28 HO4b 21 1 0.41000 1 0 29 C6b 15 4 0.23200 0 2 30 31 30 O6b 3 16 -0.64200 0 1 31 31 HO6b 21 1 0.41000 1 0 # bonds # NB 32 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 20 5 20 26 5 23 26 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 18 19 20 18 26 26 18 29 26 19 20 20 20 21 20 21 22 1 23 24 20 23 26 26 24 25 1 26 27 20 27 28 1 29 30 20 30 31 1 # bond angles # NBA 43 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 10 4 5 20 9 4 5 23 9 20 5 23 8 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 19 18 26 9 19 18 29 9 26 18 29 8 18 19 20 10 5 20 19 9 5 20 21 9 19 20 21 9 20 21 22 12 5 23 24 9 5 23 26 8 24 23 26 9 23 24 25 12 18 26 23 8 18 26 27 9 23 26 27 9 26 27 28 12 18 29 30 9 29 30 31 12 # improper dihedrals # NIDA 10 # IB JB KB LB MCB 12 1 9 13 2 23 5 26 24 2 4 2 6 3 2 9 6 12 10 2 7 3 9 6 2 15 2 12 1 2 26 18 23 27 2 21 5 19 20 2 4 20 23 5 2 29 19 26 18 2 # dihedrals # NDA 48 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 47 6 3 4 5 46 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 4 5 20 42 3 4 5 20 47 3 4 5 23 46 4 5 20 19 53 4 5 20 21 52 23 5 20 19 34 4 5 23 24 52 20 5 23 26 34 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 26 18 19 20 42 19 18 26 23 34 19 18 26 27 53 19 18 29 30 34 19 18 29 30 51 19 18 29 30 52 26 18 29 30 50 18 19 20 5 42 18 19 20 21 45 19 20 21 22 43 19 20 21 22 44 5 23 24 25 43 5 23 26 18 34 24 23 26 27 52 18 26 27 28 43 18 29 30 31 43 # ljexceptions # NEXP 33 # IJ JJ MCJ 1 4 4 0 1 10 4 0 1 11 2 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 4 26 4 0 5 27 4 0 5 28 2 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 18 21 4 0 18 22 2 0 18 24 4 0 18 25 2 0 19 22 1 0 19 28 2 0 20 24 4 0 20 25 2 0 20 29 3 0 21 23 4 0 21 29 5 0 22 23 2 0 23 29 3 0 24 29 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK BB12 SOL TYPE MOLE NAME bb12digluc # building block (residue, nucleotide, etc.) # RNME BB12 # number of atoms, number of preceding exclusions # NMAT NLIN 31 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 4 16 -0.46400 0 4 5 6 20 23 5 C2b 56 3 0.23200 1 6 19 20 21 23 24 26 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 18 C5b 56 3 0.23200 0 7 19 20 23 26 27 29 30 19 O5b 54 16 -0.46400 0 4 20 21 26 29 20 C1b 56 3 0.46400 0 3 21 22 23 21 O1b 3 16 -0.64200 0 1 22 22 HO1b 21 1 0.41000 1 0 23 C3b 56 3 0.23200 0 4 24 25 26 27 24 O3b 3 16 -0.64200 0 2 25 26 25 HO3b 21 1 0.41000 1 0 26 C4b 56 3 0.23200 0 3 27 28 29 27 O4b 3 16 -0.64200 0 1 28 28 HO4b 21 1 0.41000 1 0 29 C6b 15 4 0.23200 0 2 30 31 30 O6b 3 16 -0.64200 0 1 31 31 HO6b 21 1 0.41000 1 0 # bonds # NB 32 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 20 5 20 26 5 23 26 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 18 19 20 18 26 26 18 29 26 19 20 20 20 21 20 21 22 1 23 24 20 23 26 26 24 25 1 26 27 20 27 28 1 29 30 20 30 31 1 # bond angles # NBA 43 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 10 4 5 20 9 4 5 23 9 20 5 23 8 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 19 18 26 9 19 18 29 9 26 18 29 8 18 19 20 10 5 20 19 9 5 20 21 9 19 20 21 9 20 21 22 12 5 23 24 9 5 23 26 8 24 23 26 9 23 24 25 12 18 26 23 8 18 26 27 9 23 26 27 9 26 27 28 12 18 29 30 9 29 30 31 12 # improper dihedrals # NIDA 10 # IB JB KB LB MCB 12 1 9 13 2 3 2 6 4 2 23 5 26 24 2 9 6 12 10 2 7 3 9 6 2 15 2 12 1 2 26 18 23 27 2 21 5 19 20 2 4 20 23 5 2 29 19 26 18 2 # dihedrals # NDA 48 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 46 6 3 4 5 47 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 4 5 20 42 3 4 5 20 47 3 4 5 23 46 4 5 20 19 53 4 5 20 21 52 23 5 20 19 34 4 5 23 24 52 20 5 23 26 34 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 26 18 19 20 42 19 18 26 23 34 19 18 26 27 53 19 18 29 30 34 19 18 29 30 51 19 18 29 30 52 26 18 29 30 50 18 19 20 5 42 18 19 20 21 45 19 20 21 22 43 19 20 21 22 44 5 23 24 25 43 5 23 26 18 34 24 23 26 27 52 18 26 27 28 43 18 29 30 31 43 # ljexceptions # NEXP 33 # IJ JJ MCJ 1 4 4 0 1 10 4 0 1 11 2 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 4 26 4 0 5 27 4 0 5 28 2 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 18 21 4 0 18 22 2 0 18 24 4 0 18 25 2 0 19 22 1 0 19 28 2 0 20 24 4 0 20 25 2 0 20 29 3 0 21 23 4 0 21 29 5 0 22 23 2 0 23 29 3 0 24 29 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK AB13 SOL TYPE MOLE NAME ab13digluc # building block (residue, nucleotide, etc.) # RNME AB13 # number of atoms, number of preceding exclusions # NMAT NLIN 31 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 4 16 -0.46400 0 4 5 6 23 26 5 C3b 56 3 0.23200 1 6 18 20 23 24 26 27 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 18 C5b 56 3 0.23200 0 6 19 20 26 27 29 30 19 O5b 54 16 -0.46400 0 5 20 21 23 26 29 20 C1b 56 3 0.46400 0 4 21 22 23 24 21 O1b 3 16 -0.64200 0 2 22 23 22 HO1b 21 1 0.41000 1 0 23 C2b 56 3 0.23200 0 3 24 25 26 24 O3b 3 16 -0.64200 0 1 25 25 HO3b 21 1 0.41000 1 0 26 C4b 56 3 0.23200 0 3 27 28 29 27 O4b 3 16 -0.64200 0 1 28 28 HO4b 21 1 0.41000 1 0 29 C6b 15 4 0.23200 0 2 30 31 30 O6b 3 16 -0.64200 0 1 31 31 HO6b 21 1 0.41000 1 0 # bonds # NB 32 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 20 5 23 26 5 26 26 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 18 19 20 18 26 26 18 29 26 19 20 20 20 21 20 20 23 26 21 22 1 23 24 20 24 25 1 26 27 20 27 28 1 29 30 20 30 31 1 # bond angles # NBA 43 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 10 4 5 23 9 4 5 26 9 23 5 26 8 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 19 18 26 9 19 18 29 9 26 18 29 8 18 19 20 10 19 20 21 9 19 20 23 9 21 20 23 9 20 21 22 12 5 23 20 8 5 23 24 9 20 23 24 9 23 24 25 12 5 26 18 8 5 26 27 9 18 26 27 9 26 27 28 12 18 29 30 9 29 30 31 12 # improper dihedrals # NIDA 10 # IB JB KB LB MCB 12 1 9 13 2 23 5 20 24 2 4 2 6 3 2 9 6 12 10 2 7 3 9 6 2 15 2 12 1 2 27 5 18 26 2 20 19 23 21 2 5 23 26 4 2 29 19 26 18 2 # dihedrals # NDA 48 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 47 6 3 4 5 46 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 4 5 23 42 3 4 5 23 46 3 4 5 26 47 4 5 23 24 52 26 5 23 20 34 4 5 26 27 52 23 5 26 18 34 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 26 18 19 20 42 19 18 26 5 34 19 18 26 27 53 19 18 29 30 34 19 18 29 30 51 19 18 29 30 52 26 18 29 30 50 18 19 20 21 45 18 19 20 23 42 19 20 21 22 43 19 20 21 22 44 19 20 23 5 34 19 20 23 24 53 21 20 23 24 52 5 23 24 25 43 5 26 27 28 43 18 29 30 31 43 # ljexceptions # NEXP 33 # IJ JJ MCJ 1 4 4 0 1 10 4 0 1 11 2 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 4 18 4 0 4 20 4 0 4 29 5 0 5 21 4 0 5 22 2 0 5 29 3 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 18 21 4 0 18 22 2 0 19 22 1 0 19 25 2 0 19 28 2 0 20 29 3 0 21 29 5 0 23 27 4 0 23 28 2 0 24 26 4 0 25 26 2 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK BB13 SOL TYPE MOLE NAME bb13digluc # building block (residue, nucleotide, etc.) # RNME BB13 # number of atoms, number of preceding exclusions # NMAT NLIN 31 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 4 16 -0.46400 0 4 5 6 23 26 5 C3b 56 3 0.23200 1 6 18 20 23 24 26 27 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 18 C5b 56 3 0.23200 0 6 19 20 26 27 29 30 19 O5b 54 16 -0.46400 0 5 20 21 23 26 29 20 C1b 56 3 0.46400 0 4 21 22 23 24 21 O1b 3 16 -0.64200 0 2 22 23 22 HO1b 21 1 0.41000 1 0 23 C2b 56 3 0.23200 0 3 24 25 26 24 O3b 3 16 -0.64200 0 1 25 25 HO3b 21 1 0.41000 1 0 26 C4b 56 3 0.23200 0 3 27 28 29 27 O4b 3 16 -0.64200 0 1 28 28 HO4b 21 1 0.41000 1 0 29 C6b 15 4 0.23200 0 2 30 31 30 O6b 3 16 -0.64200 0 1 31 31 HO6b 21 1 0.41000 1 0 # bonds # NB 32 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 20 5 23 26 5 26 26 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 18 19 20 18 26 26 18 29 26 19 20 20 20 21 20 20 23 26 21 22 1 23 24 20 24 25 1 26 27 20 27 28 1 29 30 20 30 31 1 # bond angles # NBA 43 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 10 4 5 23 9 4 5 26 9 23 5 26 8 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 19 18 26 9 19 18 29 9 26 18 29 8 18 19 20 10 19 20 21 9 19 20 23 9 21 20 23 9 20 21 22 12 5 23 20 8 5 23 24 9 20 23 24 9 23 24 25 12 5 26 18 8 5 26 27 9 18 26 27 9 26 27 28 12 18 29 30 9 29 30 31 12 # improper dihedrals # NIDA 10 # IB JB KB LB MCB 12 1 9 13 2 3 2 6 4 2 23 5 20 24 2 9 6 12 10 2 7 3 9 6 2 15 2 12 1 2 27 5 18 26 2 20 19 23 21 2 5 23 26 4 2 29 19 26 18 2 # dihedrals # NDA 48 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 46 6 3 4 5 47 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 4 5 23 42 3 4 5 23 46 3 4 5 26 47 4 5 23 24 52 26 5 23 20 34 4 5 26 27 52 23 5 26 18 34 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 26 18 19 20 42 19 18 26 5 34 19 18 26 27 53 19 18 29 30 34 19 18 29 30 51 19 18 29 30 52 26 18 29 30 50 18 19 20 21 45 18 19 20 23 42 19 20 21 22 43 19 20 21 22 44 19 20 23 5 34 19 20 23 24 53 21 20 23 24 52 5 23 24 25 43 5 26 27 28 43 18 29 30 31 43 # ljexceptions # NEXP 33 # IJ JJ MCJ 1 4 4 0 1 10 4 0 1 11 2 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 4 18 4 0 4 20 4 0 4 29 5 0 5 21 4 0 5 22 2 0 5 29 3 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 18 21 4 0 18 22 2 0 19 22 1 0 19 25 2 0 19 28 2 0 20 29 3 0 21 29 5 0 23 27 4 0 23 28 2 0 24 26 4 0 25 26 2 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK AB14 SOL TYPE MOLE NAME ab14digluc # building block (residue, nucleotide, etc.) # RNME AB14 # number of atoms, number of preceding exclusions # NMAT NLIN 31 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 4 16 -0.46400 0 4 5 6 18 26 5 C4b 56 3 0.23200 0 6 18 19 23 26 27 29 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 18 C5b 56 3 0.23200 0 5 19 20 26 29 30 19 O5b 54 16 -0.46400 0 4 20 21 23 29 20 C1b 56 3 0.46400 0 5 21 22 23 24 26 21 O1b 3 16 -0.64200 0 2 22 23 22 HO1b 21 1 0.41000 1 0 23 C2b 56 3 0.23200 0 4 24 25 26 27 24 O3b 3 16 -0.64200 0 2 25 26 25 HO3b 21 1 0.41000 1 0 26 C3b 56 3 0.23200 1 2 27 28 27 O3b 3 16 -0.64200 0 1 28 28 HO3b 21 1 0.41000 1 0 29 C6b 15 4 0.23200 0 2 30 31 30 O6b 3 16 -0.64200 0 1 31 31 HO6b 21 1 0.41000 1 0 # bonds # NB 32 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 20 5 18 26 5 26 26 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 18 19 20 18 29 26 19 20 20 20 21 20 20 23 26 21 22 1 23 24 20 23 26 26 24 25 1 26 27 20 27 28 1 29 30 20 30 31 1 # bond angles # NBA 43 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 10 4 5 18 9 4 5 26 9 18 5 26 8 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 5 18 19 9 5 18 29 8 19 18 29 9 18 19 20 10 19 20 21 9 19 20 23 9 21 20 23 9 20 21 22 12 20 23 24 9 20 23 26 8 24 23 26 9 23 24 25 12 5 26 23 8 5 26 27 9 23 26 27 9 26 27 28 12 18 29 30 9 29 30 31 12 # improper dihedrals # NIDA 10 # IB JB KB LB MCB 12 1 9 13 2 18 5 19 29 2 4 2 6 3 2 9 6 12 10 2 7 3 9 6 2 15 2 12 1 2 5 18 26 4 2 20 19 23 21 2 27 5 23 26 2 24 20 26 23 2 # dihedrals # NDA 48 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 47 6 3 4 5 46 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 4 5 18 42 3 4 5 18 46 3 4 5 26 47 4 5 18 19 53 26 5 18 19 34 4 5 26 27 52 18 5 26 23 34 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 5 18 19 20 42 5 18 29 30 50 19 18 29 30 34 19 18 29 30 51 19 18 29 30 52 18 19 20 21 45 18 19 20 23 42 19 20 21 22 43 19 20 21 22 44 19 20 23 24 53 19 20 23 26 34 21 20 23 24 52 20 23 24 25 43 20 23 26 5 34 24 23 26 27 52 5 26 27 28 43 18 29 30 31 43 # ljexceptions # NEXP 33 # IJ JJ MCJ 1 4 4 0 1 10 4 0 1 11 2 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 4 23 4 0 5 24 4 0 5 25 2 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 18 21 4 0 18 22 2 0 18 27 4 0 18 28 2 0 19 22 1 0 19 25 2 0 20 27 4 0 20 28 2 0 20 29 3 0 21 26 4 0 21 29 5 0 22 26 2 0 26 29 3 0 27 29 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK BB14 SOL TYPE MOLE NAME bb14digluc # building block (residue, nucleotide, etc.) # RNME BB14 # number of atoms, number of preceding exclusions # NMAT NLIN 31 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 4 16 -0.46400 0 4 5 6 18 26 5 C4b 56 3 0.23200 0 6 18 19 23 26 27 29 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 18 C5b 56 3 0.23200 0 5 19 20 26 29 30 19 O5b 54 16 -0.46400 0 4 20 21 23 29 20 C1b 56 3 0.46400 0 5 21 22 23 24 26 21 O1b 3 16 -0.64200 0 2 22 23 22 HO1b 21 1 0.41000 1 0 23 C2b 56 3 0.23200 0 4 24 25 26 27 24 O3b 3 16 -0.64200 0 2 25 26 25 HO3b 21 1 0.41000 1 0 26 C3b 56 3 0.23200 1 2 27 28 27 O3b 3 16 -0.64200 0 1 28 28 HO3b 21 1 0.41000 1 0 29 C6b 15 4 0.23200 0 2 30 31 30 O6b 3 16 -0.64200 0 1 31 31 HO6b 21 1 0.41000 1 0 # bonds # NB 32 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 20 5 18 26 5 26 26 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 18 19 20 18 29 26 19 20 20 20 21 20 20 23 26 21 22 1 23 24 20 23 26 26 24 25 1 26 27 20 27 28 1 29 30 20 30 31 1 # bond angles # NBA 43 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 10 4 5 18 9 4 5 26 9 18 5 26 8 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 5 18 19 9 5 18 29 8 19 18 29 9 18 19 20 10 19 20 21 9 19 20 23 9 21 20 23 9 20 21 22 12 20 23 24 9 20 23 26 8 24 23 26 9 23 24 25 12 5 26 23 8 5 26 27 9 23 26 27 9 26 27 28 12 18 29 30 9 29 30 31 12 # improper dihedrals # NIDA 10 # IB JB KB LB MCB 12 1 9 13 2 3 2 6 4 2 18 5 19 29 2 9 6 12 10 2 7 3 9 6 2 15 2 12 1 2 5 18 26 4 2 20 19 23 21 2 27 5 23 26 2 24 20 26 23 2 # dihedrals # NDA 48 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 46 6 3 4 5 47 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 4 5 18 42 3 4 5 18 46 3 4 5 26 47 4 5 18 19 53 26 5 18 19 34 4 5 26 27 52 18 5 26 23 34 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 5 18 19 20 42 5 18 29 30 50 19 18 29 30 34 19 18 29 30 51 19 18 29 30 52 18 19 20 21 45 18 19 20 23 42 19 20 21 22 43 19 20 21 22 44 19 20 23 24 53 19 20 23 26 34 21 20 23 24 52 20 23 24 25 43 20 23 26 5 34 24 23 26 27 52 5 26 27 28 43 18 29 30 31 43 # ljexceptions # NEXP 33 # IJ JJ MCJ 1 4 4 0 1 10 4 0 1 11 2 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 4 23 4 0 5 24 4 0 5 25 2 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 18 21 4 0 18 22 2 0 18 27 4 0 18 28 2 0 19 22 1 0 19 25 2 0 20 27 4 0 20 28 2 0 20 29 3 0 21 26 4 0 21 29 5 0 22 26 2 0 26 29 3 0 27 29 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK AB16 SOL TYPE MOLE NAME ab16digluc # building block (residue, nucleotide, etc.) # RNME AB16 # number of atoms, number of preceding exclusions # NMAT NLIN 31 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 4 16 -0.46400 0 3 5 6 18 5 C6b 15 4 0.23200 0 3 18 19 29 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 18 C5b 56 3 0.23200 0 5 19 20 26 29 30 19 O5b 54 16 -0.46400 0 4 20 21 23 29 20 C1b 56 3 0.46400 0 5 21 22 23 24 26 21 O1b 3 16 -0.64200 0 2 22 23 22 HO1b 21 1 0.41000 1 0 23 C2b 56 3 0.23200 0 5 24 25 26 27 29 24 O3b 3 16 -0.64200 0 2 25 26 25 HO3b 21 1 0.41000 1 0 26 C3b 56 3 0.23200 1 4 27 28 29 30 27 O3b 3 16 -0.64200 0 2 28 29 28 HO3b 21 1 0.41000 1 0 29 C4b 56 3 0.23200 0 2 30 31 30 O4b 3 16 -0.64200 0 1 31 31 HO4b 21 1 0.41000 1 0 # bonds # NB 32 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 20 5 18 26 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 18 19 20 18 29 26 19 20 20 20 21 20 20 23 26 21 22 1 23 24 20 23 26 26 24 25 1 26 27 20 26 29 26 27 28 1 29 30 20 30 31 1 # bond angles # NBA 43 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 10 4 5 18 9 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 5 18 19 9 5 18 29 8 19 18 29 9 18 19 20 10 19 20 21 9 19 20 23 9 21 20 23 9 20 21 22 12 20 23 24 9 20 23 26 8 24 23 26 9 23 24 25 12 23 26 27 9 23 26 29 8 27 26 29 9 26 27 28 12 18 29 26 8 18 29 30 9 26 29 30 9 29 30 31 12 # improper dihedrals # NIDA 10 # IB JB KB LB MCB 12 1 9 13 2 4 2 6 3 2 9 6 12 10 2 7 3 9 6 2 15 2 12 1 2 29 18 26 30 2 20 19 23 21 2 26 23 29 27 2 24 20 26 23 2 5 19 29 18 2 # dihedrals # NDA 46 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 47 6 3 4 5 46 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 4 5 18 42 4 5 18 19 34 4 5 18 19 51 4 5 18 19 52 4 5 18 29 50 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 29 18 19 20 42 19 18 29 26 34 19 18 29 30 53 18 19 20 21 45 18 19 20 23 42 19 20 21 22 43 19 20 21 22 44 19 20 23 24 53 19 20 23 26 34 21 20 23 24 52 20 23 24 25 43 20 23 26 29 34 24 23 26 27 52 23 26 27 28 43 23 26 29 18 34 27 26 29 30 52 18 29 30 31 43 # ljexceptions # NEXP 35 # IJ JJ MCJ 1 4 4 0 1 10 4 0 1 11 2 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 5 20 3 0 5 21 5 0 5 26 3 0 5 27 5 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 18 21 4 0 18 22 2 0 18 27 4 0 18 28 2 0 19 22 1 0 19 25 2 0 19 31 2 0 20 27 4 0 20 28 2 0 21 26 4 0 22 26 2 0 23 30 4 0 23 31 2 0 24 29 4 0 25 29 2 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK BB16 SOL TYPE MOLE NAME bb16digluc # building block (residue, nucleotide, etc.) # RNME BB16 # number of atoms, number of preceding exclusions # NMAT NLIN 31 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 4 16 -0.46400 0 3 5 6 18 5 C6b 15 4 0.23200 0 3 18 19 29 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 18 C5b 56 3 0.23200 0 5 19 20 26 29 30 19 O5b 54 16 -0.46400 0 4 20 21 23 29 20 C1b 56 3 0.46400 0 5 21 22 23 24 26 21 O1b 3 16 -0.64200 0 2 22 23 22 HO1b 21 1 0.41000 1 0 23 C2b 56 3 0.23200 0 5 24 25 26 27 29 24 O3b 3 16 -0.64200 0 2 25 26 25 HO3b 21 1 0.41000 1 0 26 C3b 56 3 0.23200 1 4 27 28 29 30 27 O3b 3 16 -0.64200 0 2 28 29 28 HO3b 21 1 0.41000 1 0 29 C4b 56 3 0.23200 0 2 30 31 30 O4b 3 16 -0.64200 0 1 31 31 HO4b 21 1 0.41000 1 0 # bonds # NB 32 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 20 5 18 26 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 18 19 20 18 29 26 19 20 20 20 21 20 20 23 26 21 22 1 23 24 20 23 26 26 24 25 1 26 27 20 26 29 26 27 28 1 29 30 20 30 31 1 # bond angles # NBA 43 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 10 4 5 18 9 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 5 18 19 9 5 18 29 8 19 18 29 9 18 19 20 10 19 20 21 9 19 20 23 9 21 20 23 9 20 21 22 12 20 23 24 9 20 23 26 8 24 23 26 9 23 24 25 12 23 26 27 9 23 26 29 8 27 26 29 9 26 27 28 12 18 29 26 8 18 29 30 9 26 29 30 9 29 30 31 12 # improper dihedrals # NIDA 10 # IB JB KB LB MCB 12 1 9 13 2 3 2 6 4 2 9 6 12 10 2 7 3 9 6 2 15 2 12 1 2 29 18 26 30 2 20 19 23 21 2 26 23 29 27 2 24 20 26 23 2 5 19 29 18 2 # dihedrals # NDA 46 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 46 6 3 4 5 47 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 4 5 18 42 4 5 18 19 34 4 5 18 19 51 4 5 18 19 52 4 5 18 29 50 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 29 18 19 20 42 19 18 29 26 34 19 18 29 30 53 18 19 20 21 45 18 19 20 23 42 19 20 21 22 43 19 20 21 22 44 19 20 23 24 53 19 20 23 26 34 21 20 23 24 52 20 23 24 25 43 20 23 26 29 34 24 23 26 27 52 23 26 27 28 43 23 26 29 18 34 27 26 29 30 52 18 29 30 31 43 # ljexceptions # NEXP 35 # IJ JJ MCJ 1 4 4 0 1 10 4 0 1 11 2 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 5 20 3 0 5 21 5 0 5 26 3 0 5 27 5 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 18 21 4 0 18 22 2 0 18 27 4 0 18 28 2 0 19 22 1 0 19 25 2 0 19 31 2 0 20 27 4 0 20 28 2 0 21 26 4 0 22 26 2 0 23 30 4 0 23 31 2 0 24 29 4 0 25 29 2 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK AOGL SOL TYPE MOLE NAME aOMeglucose # building block (residue, nucleotide, etc.) # RNME AOGL # number of atoms, number of preceding exclusions # NMAT NLIN 17 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 4 16 -0.46400 0 2 5 6 5 CMe 16 5 0.23200 1 0 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 # bonds # NB 17 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 20 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 # bond angles # NBA 22 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 10 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 # improper dihedrals # NIDA 5 # IB JB KB LB MCB 12 1 9 13 2 4 2 6 3 2 9 6 12 10 2 7 3 9 6 2 15 2 12 1 2 # dihedrals # NDA 24 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 47 6 3 4 5 46 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 # ljexceptions # NEXP 16 # IJ JJ MCJ 1 4 4 0 1 10 4 0 1 11 2 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK BOGL SOL TYPE MOLE NAME bOMeglucose # building block (residue, nucleotide, etc.) # RNME BOGL # number of atoms, number of preceding exclusions # NMAT NLIN 17 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 4 16 -0.46400 0 2 5 6 5 CMe 16 5 0.23200 1 0 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 # bonds # NB 17 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 20 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 # bond angles # NBA 22 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 10 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 # improper dihedrals # NIDA 5 # IB JB KB LB MCB 12 1 9 13 2 3 2 6 4 2 9 6 12 10 2 7 3 9 6 2 15 2 12 1 2 # dihedrals # NDA 24 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 46 6 3 4 5 47 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 # ljexceptions # NEXP 16 # IJ JJ MCJ 1 4 4 0 1 10 4 0 1 11 2 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK AOGA SOL TYPE MOLE NAME aOMegalactose # building block (residue, nucleotide, etc.) # RNME AOGA # number of atoms, number of preceding exclusions # NMAT NLIN 17 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 4 16 -0.46400 0 2 5 6 5 CMe 16 5 0.23200 1 0 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 # bonds # NB 17 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 20 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 # bond angles # NBA 22 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 10 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 # improper dihedrals # NIDA 5 # IB JB KB LB MCB 4 2 6 3 2 9 6 12 10 2 7 3 9 6 2 13 1 9 12 2 15 2 12 1 2 # dihedrals # NDA 24 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 47 6 3 4 5 46 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 # ljexceptions # NEXP 16 # IJ JJ MCJ 1 4 4 0 1 10 4 0 1 11 2 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK BOGA SOL TYPE MOLE NAME bOMegalactose # building block (residue, nucleotide, etc.) # RNME BOGA # number of atoms, number of preceding exclusions # NMAT NLIN 17 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 4 16 -0.46400 0 2 5 6 5 CMe 16 5 0.23200 1 0 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 # bonds # NB 17 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 20 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 # bond angles # NBA 22 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 10 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 # improper dihedrals # NIDA 5 # IB JB KB LB MCB 3 2 6 4 2 9 6 12 10 2 7 3 9 6 2 13 1 9 12 2 15 2 12 1 2 # dihedrals # NDA 24 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 42 2 3 4 5 44 2 3 4 5 46 6 3 4 5 47 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 # ljexceptions # NEXP 16 # IJ JJ MCJ 1 4 4 0 1 10 4 0 1 11 2 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK AGLC SOL TYPE MOLE NAME aglucose # building block (residue, nucleotide, etc.) # RNME AGLC # number of atoms, number of preceding exclusions # NMAT NLIN 17 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 3 16 -0.64200 0 2 5 6 5 HO1 21 1 0.41000 1 0 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 # bonds # NB 17 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 1 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 # bond angles # NBA 22 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 12 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 # improper dihedrals # NIDA 5 # IB JB KB LB MCB 12 1 9 13 2 4 2 6 3 2 9 6 12 10 2 7 3 9 6 2 15 2 12 1 2 # dihedrals # NDA 22 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 43 2 3 4 5 44 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 # ljexceptions # NEXP 19 # IJ JJ MCJ 1 4 4 0 1 5 2 0 1 10 4 0 1 11 2 0 2 5 1 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 5 9 2 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK BGLC SOL TYPE MOLE NAME bglucose # building block (residue, nucleotide, etc.) # RNME BGLC # number of atoms, number of preceding exclusions # NMAT NLIN 17 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 3 16 -0.64200 0 2 5 6 5 HO1 21 1 0.41000 1 0 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 # bonds # NB 17 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 1 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 # bond angles # NBA 22 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 12 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 # improper dihedrals # NIDA 5 # IB JB KB LB MCB 12 1 9 13 2 3 2 6 4 2 9 6 12 10 2 7 3 9 6 2 15 2 12 1 2 # dihedrals # NDA 22 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 43 2 3 4 5 44 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 # ljexceptions # NEXP 19 # IJ JJ MCJ 1 4 4 0 1 5 2 0 1 10 4 0 1 11 2 0 2 5 1 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 5 9 2 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK AGA SOL TYPE MOLE NAME agalactose # building block (residue, nucleotide, etc.) # RNME AGA # number of atoms, number of preceding exclusions # NMAT NLIN 17 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 3 16 -0.64200 0 2 5 6 5 HO1 21 1 0.41000 1 0 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 # bonds # NB 17 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 1 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 # bond angles # NBA 22 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 12 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 # improper dihedrals # NIDA 5 # IB JB KB LB MCB 4 2 6 3 2 9 6 12 10 2 7 3 9 6 2 13 1 9 12 2 15 2 12 1 2 # dihedrals # NDA 22 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 43 2 3 4 5 44 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 # ljexceptions # NEXP 19 # IJ JJ MCJ 1 4 4 0 1 5 2 0 1 10 4 0 1 11 2 0 2 5 1 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 5 9 2 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK BGA SOL TYPE MOLE NAME bgalactose # building block (residue, nucleotide, etc.) # RNME BGA # number of atoms, number of preceding exclusions # NMAT NLIN 17 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 3 16 -0.64200 0 2 5 6 5 HO1 21 1 0.41000 1 0 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 # bonds # NB 17 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 1 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 # bond angles # NBA 22 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 12 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 # improper dihedrals # NIDA 5 # IB JB KB LB MCB 3 2 6 4 2 9 6 12 10 2 7 3 9 6 2 13 1 9 12 2 15 2 12 1 2 # dihedrals # NDA 22 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 43 2 3 4 5 44 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 # ljexceptions # NEXP 19 # IJ JJ MCJ 1 4 4 0 1 5 2 0 1 10 4 0 1 11 2 0 2 5 1 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 5 9 2 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK AID SOL TYPE MOLE NAME aidose # building block (residue, nucleotide, etc.) # RNME AID # number of atoms, number of preceding exclusions # NMAT NLIN 17 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 3 16 -0.64200 0 2 5 6 5 HO1 21 1 0.41000 1 0 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 # bonds # NB 17 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 1 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 # bond angles # NBA 22 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 12 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 # improper dihedrals # NIDA 5 # IB JB KB LB MCB 6 3 9 7 2 4 2 6 3 2 13 1 9 12 2 15 2 12 1 2 10 6 12 9 2 # dihedrals # NDA 22 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 43 2 3 4 5 44 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 # ljexceptions # NEXP 19 # IJ JJ MCJ 1 4 4 0 1 5 2 0 1 10 4 0 1 11 2 0 2 5 1 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 5 9 2 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK BID SOL TYPE MOLE NAME bidose # building block (residue, nucleotide, etc.) # RNME BID # number of atoms, number of preceding exclusions # NMAT NLIN 17 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 3 16 -0.64200 0 2 5 6 5 HO1 21 1 0.41000 1 0 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 # bonds # NB 17 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 1 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 # bond angles # NBA 22 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 12 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 # improper dihedrals # NIDA 5 # IB JB KB LB MCB 3 2 6 4 2 6 3 9 7 2 13 1 9 12 2 15 2 12 1 2 10 6 12 9 2 # dihedrals # NDA 22 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 43 2 3 4 5 44 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 # ljexceptions # NEXP 19 # IJ JJ MCJ 1 4 4 0 1 5 2 0 1 10 4 0 1 11 2 0 2 5 1 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 5 9 2 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK AALL SOL TYPE MOLE NAME aallose # building block (residue, nucleotide, etc.) # RNME AALL # number of atoms, number of preceding exclusions # NMAT NLIN 17 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 3 16 -0.64200 0 2 5 6 5 HO1 21 1 0.41000 1 0 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 # bonds # NB 17 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 1 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 # bond angles # NBA 22 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 12 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 # improper dihedrals # NIDA 5 # IB JB KB LB MCB 12 1 9 13 2 4 2 6 3 2 7 3 9 6 2 15 2 12 1 2 10 6 12 9 2 # dihedrals # NDA 22 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 43 2 3 4 5 44 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 # ljexceptions # NEXP 19 # IJ JJ MCJ 1 4 4 0 1 5 2 0 1 10 4 0 1 11 2 0 2 5 1 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 5 9 2 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK BALL SOL TYPE MOLE NAME ballose # building block (residue, nucleotide, etc.) # RNME BALL # number of atoms, number of preceding exclusions # NMAT NLIN 17 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 3 16 -0.64200 0 2 5 6 5 HO1 21 1 0.41000 1 0 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 # bonds # NB 17 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 1 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 # bond angles # NBA 22 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 12 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 # improper dihedrals # NIDA 5 # IB JB KB LB MCB 12 1 9 13 2 3 2 6 4 2 7 3 9 6 2 15 2 12 1 2 10 6 12 9 2 # dihedrals # NDA 22 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 43 2 3 4 5 44 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 # ljexceptions # NEXP 19 # IJ JJ MCJ 1 4 4 0 1 5 2 0 1 10 4 0 1 11 2 0 2 5 1 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 5 9 2 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK AALT SOL TYPE MOLE NAME aaltrose # building block (residue, nucleotide, etc.) # RNME AALT # number of atoms, number of preceding exclusions # NMAT NLIN 17 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 3 16 -0.64200 0 2 5 6 5 HO1 21 1 0.41000 1 0 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 # bonds # NB 17 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 1 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 # bond angles # NBA 22 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 12 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 # improper dihedrals # NIDA 5 # IB JB KB LB MCB 12 1 9 13 2 6 3 9 7 2 4 2 6 3 2 15 2 12 1 2 10 6 12 9 2 # dihedrals # NDA 22 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 43 2 3 4 5 44 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 # ljexceptions # NEXP 19 # IJ JJ MCJ 1 4 4 0 1 5 2 0 1 10 4 0 1 11 2 0 2 5 1 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 5 9 2 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK BALT SOL TYPE MOLE NAME baltrose # building block (residue, nucleotide, etc.) # RNME BALT # number of atoms, number of preceding exclusions # NMAT NLIN 17 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 3 16 -0.64200 0 2 5 6 5 HO1 21 1 0.41000 1 0 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 # bonds # NB 17 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 1 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 # bond angles # NBA 22 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 12 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 # improper dihedrals # NIDA 5 # IB JB KB LB MCB 12 1 9 13 2 3 2 6 4 2 6 3 9 7 2 15 2 12 1 2 10 6 12 9 2 # dihedrals # NDA 22 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 43 2 3 4 5 44 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 # ljexceptions # NEXP 19 # IJ JJ MCJ 1 4 4 0 1 5 2 0 1 10 4 0 1 11 2 0 2 5 1 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 5 9 2 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK AMAN SOL TYPE MOLE NAME amannose # building block (residue, nucleotide, etc.) # RNME AMAN # number of atoms, number of preceding exclusions # NMAT NLIN 17 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 3 16 -0.64200 0 2 5 6 5 HO1 21 1 0.41000 1 0 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 # bonds # NB 17 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 1 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 # bond angles # NBA 22 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 12 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 # improper dihedrals # NIDA 5 # IB JB KB LB MCB 12 1 9 13 2 6 3 9 7 2 4 2 6 3 2 9 6 12 10 2 15 2 12 1 2 # dihedrals # NDA 22 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 43 2 3 4 5 44 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 # ljexceptions # NEXP 19 # IJ JJ MCJ 1 4 4 0 1 5 2 0 1 10 4 0 1 11 2 0 2 5 1 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 5 9 2 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK BMAN SOL TYPE MOLE NAME bmannose # building block (residue, nucleotide, etc.) # RNME BMAN # number of atoms, number of preceding exclusions # NMAT NLIN 17 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 3 16 -0.64200 0 2 5 6 5 HO1 21 1 0.41000 1 0 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 # bonds # NB 17 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 1 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 # bond angles # NBA 22 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 12 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 # improper dihedrals # NIDA 5 # IB JB KB LB MCB 12 1 9 13 2 3 2 6 4 2 6 3 9 7 2 9 6 12 10 2 15 2 12 1 2 # dihedrals # NDA 22 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 43 2 3 4 5 44 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 # ljexceptions # NEXP 19 # IJ JJ MCJ 1 4 4 0 1 5 2 0 1 10 4 0 1 11 2 0 2 5 1 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 5 9 2 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK AGUL SOL TYPE MOLE NAME agulose # building block (residue, nucleotide, etc.) # RNME AGUL # number of atoms, number of preceding exclusions # NMAT NLIN 17 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 3 16 -0.64200 0 2 5 6 5 HO1 21 1 0.41000 1 0 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 # bonds # NB 17 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 1 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 # bond angles # NBA 22 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 12 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 # improper dihedrals # NIDA 5 # IB JB KB LB MCB 4 2 6 3 2 7 3 9 6 2 13 1 9 12 2 15 2 12 1 2 10 6 12 9 2 # dihedrals # NDA 22 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 43 2 3 4 5 44 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 # ljexceptions # NEXP 19 # IJ JJ MCJ 1 4 4 0 1 5 2 0 1 10 4 0 1 11 2 0 2 5 1 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 5 9 2 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK BGUL SOL TYPE MOLE NAME bgulose # building block (residue, nucleotide, etc.) # RNME BGUL # number of atoms, number of preceding exclusions # NMAT NLIN 17 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 3 16 -0.64200 0 2 5 6 5 HO1 21 1 0.41000 1 0 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 # bonds # NB 17 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 1 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 # bond angles # NBA 22 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 12 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 # improper dihedrals # NIDA 5 # IB JB KB LB MCB 3 2 6 4 2 7 3 9 6 2 13 1 9 12 2 15 2 12 1 2 10 6 12 9 2 # dihedrals # NDA 22 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 43 2 3 4 5 44 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 # ljexceptions # NEXP 19 # IJ JJ MCJ 1 4 4 0 1 5 2 0 1 10 4 0 1 11 2 0 2 5 1 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 5 9 2 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK ATAL SOL TYPE MOLE NAME atalose # building block (residue, nucleotide, etc.) # RNME ATAL # number of atoms, number of preceding exclusions # NMAT NLIN 17 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 3 16 -0.64200 0 2 5 6 5 HO1 21 1 0.41000 1 0 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 # bonds # NB 17 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 1 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 # bond angles # NBA 22 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 12 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 # improper dihedrals # NIDA 5 # IB JB KB LB MCB 6 3 9 7 2 4 2 6 3 2 9 6 12 10 2 13 1 9 12 2 15 2 12 1 2 # dihedrals # NDA 22 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 43 2 3 4 5 44 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 # ljexceptions # NEXP 19 # IJ JJ MCJ 1 4 4 0 1 5 2 0 1 10 4 0 1 11 2 0 2 5 1 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 5 9 2 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK BTAL SOL TYPE MOLE NAME btalose # building block (residue, nucleotide, etc.) # RNME BTAL # number of atoms, number of preceding exclusions # NMAT NLIN 17 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C5 56 3 0.23200 0 7 2 3 9 12 13 15 16 2 O5 54 16 -0.46400 0 5 3 4 6 12 15 3 C1 56 3 0.46400 0 5 4 5 6 7 9 4 O1 3 16 -0.64200 0 2 5 6 5 HO1 21 1 0.41000 1 0 6 C2 56 3 0.23200 0 5 7 8 9 10 12 7 O2 3 16 -0.64200 0 2 8 9 8 HO2 21 1 0.41000 1 0 9 C3 56 3 0.23200 0 4 10 11 12 13 10 O3 3 16 -0.64200 0 2 11 12 11 HO3 21 1 0.41000 1 0 12 C4 56 3 0.23200 0 3 13 14 15 13 O4 3 16 -0.64200 0 1 14 14 HO4 21 1 0.41000 1 0 15 C6 15 4 0.23200 0 2 16 17 16 O6 3 16 -0.64200 0 1 17 17 HO6 21 1 0.41000 1 0 # bonds # NB 17 # IB JB MCB 1 2 20 1 12 26 1 15 26 2 3 20 3 4 20 3 6 26 4 5 1 6 7 20 6 9 26 7 8 1 9 10 20 9 12 26 10 11 1 12 13 20 13 14 1 15 16 20 16 17 1 # bond angles # NBA 22 # IB JB KB MCB 2 1 12 9 2 1 15 9 12 1 15 8 1 2 3 10 2 3 4 9 2 3 6 9 4 3 6 9 3 4 5 12 3 6 7 9 3 6 9 8 7 6 9 9 6 7 8 12 6 9 10 9 6 9 12 8 10 9 12 9 9 10 11 12 1 12 9 8 1 12 13 9 9 12 13 9 12 13 14 12 1 15 16 9 15 16 17 12 # improper dihedrals # NIDA 5 # IB JB KB LB MCB 3 2 6 4 2 6 3 9 7 2 9 6 12 10 2 13 1 9 12 2 15 2 12 1 2 # dihedrals # NDA 22 # IB JB KB LB MCB 12 1 2 3 42 2 1 12 9 34 2 1 12 13 53 2 1 15 16 34 2 1 15 16 51 2 1 15 16 52 12 1 15 16 50 1 2 3 4 45 1 2 3 6 42 2 3 4 5 43 2 3 4 5 44 2 3 6 7 53 2 3 6 9 34 4 3 6 7 52 3 6 7 8 43 3 6 9 12 34 7 6 9 10 52 6 9 10 11 43 6 9 12 1 34 10 9 12 13 52 1 12 13 14 43 1 15 16 17 43 # ljexceptions # NEXP 19 # IJ JJ MCJ 1 4 4 0 1 5 2 0 1 10 4 0 1 11 2 0 2 5 1 0 2 8 2 0 2 14 2 0 3 10 4 0 3 11 2 0 3 15 3 0 4 9 4 0 4 15 5 0 5 9 2 0 6 13 4 0 6 14 2 0 7 12 4 0 8 12 2 0 9 15 3 0 10 15 5 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK MIN SOL TYPE MOLE NAME myoinositol # building block (residue, nucleotide, etc.) # RNME MIN # number of atoms, number of preceding exclusions # NMAT NLIN 18 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C1 56 3 0.23200 0 8 2 3 4 5 7 13 16 17 2 O1 3 16 -0.64200 0 3 3 4 16 3 HO1 21 1 0.41000 1 0 4 C2 56 3 0.23200 0 6 5 6 7 8 10 16 5 O2 3 16 -0.64200 0 2 6 7 6 HO2 21 1 0.41000 1 0 7 C3 56 3 0.23200 0 5 8 9 10 11 13 8 O3 3 16 -0.64200 0 2 9 10 9 HO3 21 1 0.41000 1 0 10 C4 56 3 0.23200 0 5 11 12 13 14 16 11 O4 3 16 -0.64200 0 2 12 13 12 HO4 21 1 0.41000 1 0 13 C5 56 3 0.23200 0 4 14 15 16 17 14 O5 3 16 -0.64200 0 2 15 16 15 HO5 21 1 0.41000 1 0 16 C6 56 3 0.23200 0 2 17 18 17 O6 3 16 -0.64200 0 1 18 18 HO6 21 1 0.41000 1 0 # bonds # NB 18 # IB JB MCB 1 2 20 1 4 26 1 16 26 2 3 1 4 5 20 4 7 26 5 6 1 7 8 20 7 10 26 8 9 1 10 11 20 10 13 26 11 12 1 13 14 20 13 16 26 14 15 1 16 17 20 17 18 1 # bond angles # NBA 24 # IB JB KB MCB 2 1 4 9 2 1 16 9 4 1 16 8 1 2 3 12 1 4 5 9 1 4 7 8 5 4 7 9 4 5 6 12 4 7 8 9 4 7 10 8 8 7 10 9 7 8 9 12 7 10 11 9 7 10 13 8 11 10 13 9 10 11 12 12 10 13 14 9 10 13 16 8 14 13 16 9 13 14 15 12 1 16 13 8 1 16 17 9 13 16 17 9 16 17 18 12 # improper dihedrals # NIDA 6 # IB JB KB LB MCB 1 4 16 2 2 5 1 7 4 2 10 7 13 11 2 8 4 10 7 2 17 1 13 16 2 14 10 16 13 2 # dihedrals # NDA 18 # IB JB KB LB MCB 4 1 2 3 43 2 1 4 5 52 16 1 4 7 34 2 1 16 17 52 4 1 16 13 34 1 4 5 6 43 1 4 7 10 34 5 4 7 8 52 4 7 8 9 43 4 7 10 13 34 8 7 10 11 52 7 10 11 12 43 7 10 13 16 34 11 10 13 14 52 10 13 14 15 43 10 13 16 1 34 14 13 16 17 52 1 16 17 18 43 # ljexceptions # NEXP 24 # IJ JJ MCJ 1 8 4 0 1 9 2 0 1 14 4 0 1 15 2 0 2 7 4 0 2 13 4 0 3 7 2 0 3 13 2 0 4 11 4 0 4 12 2 0 4 17 4 0 4 18 2 0 5 10 4 0 5 16 4 0 6 10 2 0 6 16 2 0 7 14 4 0 7 15 2 0 8 13 4 0 9 13 2 0 10 17 4 0 10 18 2 0 11 16 4 0 12 16 2 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK CIN SOL TYPE MOLE NAME chiroinositol # building block (residue, nucleotide, etc.) # RNME CIN # number of atoms, number of preceding exclusions # NMAT NLIN 18 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C1 56 3 0.23200 0 8 2 3 4 5 7 13 16 17 2 O1 3 16 -0.64200 0 3 3 4 16 3 HO1 21 1 0.41000 1 0 4 C2 56 3 0.23200 0 6 5 6 7 8 10 16 5 O2 3 16 -0.64200 0 2 6 7 6 HO2 21 1 0.41000 1 0 7 C3 56 3 0.23200 0 5 8 9 10 11 13 8 O3 3 16 -0.64200 0 2 9 10 9 HO3 21 1 0.41000 1 0 10 C4 56 3 0.23200 0 5 11 12 13 14 16 11 O4 3 16 -0.64200 0 2 12 13 12 HO4 21 1 0.41000 1 0 13 C5 56 3 0.23200 0 4 14 15 16 17 14 O5 3 16 -0.64200 0 2 15 16 15 HO5 21 1 0.41000 1 0 16 C6 56 3 0.23200 0 2 17 18 17 O6 3 16 -0.64200 0 1 18 18 HO6 21 1 0.41000 1 0 # bonds # NB 18 # IB JB MCB 1 2 20 1 4 26 1 16 26 2 3 1 4 5 20 4 7 26 5 6 1 7 8 20 7 10 26 8 9 1 10 11 20 10 13 26 11 12 1 13 14 20 13 16 26 14 15 1 16 17 20 17 18 1 # bond angles # NBA 24 # IB JB KB MCB 2 1 4 9 2 1 16 9 4 1 16 8 1 2 3 12 1 4 5 9 1 4 7 8 5 4 7 9 4 5 6 12 4 7 8 9 4 7 10 8 8 7 10 9 7 8 9 12 7 10 11 9 7 10 13 8 11 10 13 9 10 11 12 12 10 13 14 9 10 13 16 8 14 13 16 9 13 14 15 12 1 16 13 8 1 16 17 9 13 16 17 9 16 17 18 12 # improper dihedrals # NIDA 6 # IB JB KB LB MCB 4 1 7 5 2 16 1 13 17 2 10 7 13 11 2 8 4 10 7 2 2 4 16 1 2 14 10 16 13 2 # dihedrals # NDA 18 # IB JB KB LB MCB 4 1 2 3 43 2 1 4 5 52 16 1 4 7 34 2 1 16 17 52 4 1 16 13 34 1 4 5 6 43 1 4 7 10 34 5 4 7 8 52 4 7 8 9 43 4 7 10 13 34 8 7 10 11 52 7 10 11 12 43 7 10 13 16 34 11 10 13 14 52 10 13 14 15 43 10 13 16 1 34 14 13 16 17 52 1 16 17 18 43 # ljexceptions # NEXP 24 # IJ JJ MCJ 1 8 4 0 1 9 2 0 1 14 4 0 1 15 2 0 2 7 4 0 2 13 4 0 3 7 2 0 3 13 2 0 4 11 4 0 4 12 2 0 4 17 4 0 4 18 2 0 5 10 4 0 5 16 4 0 6 10 2 0 6 16 2 0 7 14 4 0 7 15 2 0 8 13 4 0 9 13 2 0 10 17 4 0 10 18 2 0 11 16 4 0 12 16 2 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK QUE SOL TYPE MOLE NAME quebrachitol # building block (residue, nucleotide, etc.) # RNME QUE # number of atoms, number of preceding exclusions # NMAT NLIN 18 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C1 56 3 0.23200 0 8 2 3 4 5 7 13 16 17 2 O1 3 16 -0.64200 0 3 3 4 16 3 HO1 21 1 0.41000 1 0 4 C2 56 3 0.23200 0 6 5 6 7 8 10 16 5 O2 4 16 -0.46400 0 2 6 7 6 CM2 16 5 0.23200 1 0 7 C3 56 3 0.23200 0 5 8 9 10 11 13 8 O3 3 16 -0.64200 0 2 9 10 9 HO3 21 1 0.41000 1 0 10 C4 56 3 0.23200 0 5 11 12 13 14 16 11 O4 3 16 -0.64200 0 2 12 13 12 HO4 21 1 0.41000 1 0 13 C5 56 3 0.23200 0 4 14 15 16 17 14 O5 3 16 -0.64200 0 2 15 16 15 HO5 21 1 0.41000 1 0 16 C6 56 3 0.23200 0 2 17 18 17 O6 3 16 -0.64200 0 1 18 18 HO6 21 1 0.41000 1 0 # bonds # NB 18 # IB JB MCB 1 2 20 1 4 26 1 16 26 2 3 1 4 5 20 4 7 26 5 6 20 7 8 20 7 10 26 8 9 1 10 11 20 10 13 26 11 12 1 13 14 20 13 16 26 14 15 1 16 17 20 17 18 1 # bond angles # NBA 24 # IB JB KB MCB 2 1 4 9 2 1 16 9 4 1 16 8 1 2 3 12 1 4 5 9 1 4 7 8 5 4 7 9 4 5 6 10 4 7 8 9 4 7 10 8 8 7 10 9 7 8 9 12 7 10 11 9 7 10 13 8 11 10 13 9 10 11 12 12 10 13 14 9 10 13 16 8 14 13 16 9 13 14 15 12 1 16 13 8 1 16 17 9 13 16 17 9 16 17 18 12 # improper dihedrals # NIDA 6 # IB JB KB LB MCB 4 1 7 5 2 16 1 13 17 2 10 7 13 11 2 8 4 10 7 2 2 4 16 1 2 14 10 16 13 2 # dihedrals # NDA 20 # IB JB KB LB MCB 4 1 2 3 43 2 1 4 5 52 16 1 4 7 34 2 1 16 17 52 4 1 16 13 34 1 4 5 6 42 1 4 5 6 46 7 4 5 6 47 1 4 7 10 34 5 4 7 8 52 4 7 8 9 43 4 7 10 13 34 8 7 10 11 52 7 10 11 12 43 7 10 13 16 34 11 10 13 14 52 10 13 14 15 43 10 13 16 1 34 14 13 16 17 52 1 16 17 18 43 # ljexceptions # NEXP 22 # IJ JJ MCJ 1 8 4 0 1 9 2 0 1 14 4 0 1 15 2 0 2 7 4 0 2 13 4 0 3 7 2 0 3 13 2 0 4 11 4 0 4 12 2 0 4 17 4 0 4 18 2 0 5 10 4 0 5 16 4 0 7 14 4 0 7 15 2 0 8 13 4 0 9 13 2 0 10 17 4 0 10 18 2 0 11 16 4 0 12 16 2 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK AIN SOL TYPE MOLE NAME alloinositol # building block (residue, nucleotide, etc.) # RNME AIN # number of atoms, number of preceding exclusions # NMAT NLIN 18 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C1 56 3 0.23200 0 8 2 3 4 5 7 13 16 17 2 O1 3 16 -0.64200 0 3 3 4 16 3 HO1 21 1 0.41000 1 0 4 C2 56 3 0.23200 0 6 5 6 7 8 10 16 5 O2 3 16 -0.64200 0 2 6 7 6 HO2 21 1 0.41000 1 0 7 C3 56 3 0.23200 0 5 8 9 10 11 13 8 O3 3 16 -0.64200 0 2 9 10 9 HO3 21 1 0.41000 1 0 10 C4 56 3 0.23200 0 5 11 12 13 14 16 11 O4 3 16 -0.64200 0 2 12 13 12 HO4 21 1 0.41000 1 0 13 C5 56 3 0.23200 0 4 14 15 16 17 14 O5 3 16 -0.64200 0 2 15 16 15 HO5 21 1 0.41000 1 0 16 C6 56 3 0.23200 0 2 17 18 17 O6 3 16 -0.64200 0 1 18 18 HO6 21 1 0.41000 1 0 # bonds # NB 18 # IB JB MCB 1 2 20 1 4 26 1 16 26 2 3 1 4 5 20 4 7 26 5 6 1 7 8 20 7 10 26 8 9 1 10 11 20 10 13 26 11 12 1 13 14 20 13 16 26 14 15 1 16 17 20 17 18 1 # bond angles # NBA 24 # IB JB KB MCB 2 1 4 9 2 1 16 9 4 1 16 8 1 2 3 12 1 4 5 9 1 4 7 8 5 4 7 9 4 5 6 12 4 7 8 9 4 7 10 8 8 7 10 9 7 8 9 12 7 10 11 9 7 10 13 8 11 10 13 9 10 11 12 12 10 13 14 9 10 13 16 8 14 13 16 9 13 14 15 12 1 16 13 8 1 16 17 9 13 16 17 9 16 17 18 12 # improper dihedrals # NIDA 6 # IB JB KB LB MCB 4 1 7 5 2 7 4 10 8 2 11 7 13 10 2 17 1 13 16 2 2 4 16 1 2 14 10 16 13 2 # dihedrals # NDA 18 # IB JB KB LB MCB 4 1 2 3 43 2 1 4 5 52 16 1 4 7 34 2 1 16 17 52 4 1 16 13 34 1 4 5 6 43 1 4 7 10 34 5 4 7 8 52 4 7 8 9 43 4 7 10 13 34 8 7 10 11 52 7 10 11 12 43 7 10 13 16 34 11 10 13 14 52 10 13 14 15 43 10 13 16 1 34 14 13 16 17 52 1 16 17 18 43 # ljexceptions # NEXP 24 # IJ JJ MCJ 1 8 4 0 1 9 2 0 1 14 4 0 1 15 2 0 2 7 4 0 2 13 4 0 3 7 2 0 3 13 2 0 4 11 4 0 4 12 2 0 4 17 4 0 4 18 2 0 5 10 4 0 5 16 4 0 6 10 2 0 6 16 2 0 7 14 4 0 7 15 2 0 8 13 4 0 9 13 2 0 10 17 4 0 10 18 2 0 11 16 4 0 12 16 2 0 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK ETHA SOL TYPE MOLE NAME ethanol # building block (residue, nucleotide, etc.) # RNME ETHA # number of atoms, number of preceding exclusions # NMAT NLIN 4 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C1 16 5 0.00000 1 2 2 3 2 C2 15 4 0.23200 0 2 3 4 3 O2 3 16 -0.64200 0 1 4 4 HO2 21 1 0.41000 1 0 # bonds # NB 3 # IB JB MCB 1 2 26 2 3 20 3 4 1 # bond angles # NBA 2 # IB JB KB MCB 1 2 3 9 2 3 4 12 # improper dihedrals # NIDA 0 # IB JB KB LB MCB # dihedrals # NDA 1 # IB JB KB LB MCB 1 2 3 4 43 # ljexceptions # NEXP 0 # IJ JJ MCJ #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE 56a6@CARBO_molec.mtb BLK EPET SOL TYPE MOLE NAME ethylpropylether # building block (residue, nucleotide, etc.) # RNME EPET # number of atoms, number of preceding exclusions # NMAT NLIN 6 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C1 16 5 0.00000 1 2 2 3 2 C2 15 4 0.23200 0 2 3 4 3 O2 4 16 -0.46400 0 2 4 5 4 C3 15 4 0.23200 1 2 5 6 5 C4 15 4 0.00000 1 1 6 6 C5 16 5 0.00000 1 0 # bonds # NB 5 # IB JB MCB 1 2 26 2 3 20 3 4 20 4 5 26 5 6 26 # bond angles # NBA 4 # IB JB KB MCB 1 2 3 9 2 3 4 10 3 4 5 9 4 5 6 8 # improper dihedrals # NIDA 0 # IB JB KB LB MCB # dihedrals # NDA 3 # IB JB KB LB MCB 1 2 3 4 42 2 3 4 5 42 3 4 5 6 34 # ljexceptions # NEXP 0 # IJ JJ MCJ #@FREELINE END