TITLE File : mtb54a7_cof.dat Force field : 54A7 (condensed-phase simulations) Reference : Schmid et al. Eur. Biophys. J. 2011, in press File content : molecular topology building blocks (cofactors) Format : GROMOS96 Initial file : PHH, Zuerich, May 2011 Time stamp : PHH, Thu Nov 10 21:59:29 CET 2011 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 : Change from 53A(B)6 involves peptide phi/psi torsions, choline CH3 atom type, and new vDW parameters for Na+ and Cl-; AIB bulding block added Remark : PHH, May 2011 - finalized GROMOS11 file distribution - enforced sequential ordering by (central) atom numbers in covalent terms for all files (no effect on GROMOS11 make_top; make_top enforced it anyway, but now, we avoid the big list of warnings) Modifications : [list below changes after May 2011 - with initials, location and date - and update time stamp] 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). END FORCEFIELD 54A7 END TOPPHYSCON # FPEPSI: 1.0/(4.0*PI*EPS0) (EPS0 is the permittivity of vacuum) 0.1389354E+03 # HBAR: Planck's constant HBAR = H/(2* PI) 0.6350780E-01 END LINKEXCLUSIONS #nearest neighbour exclusions when linking #NRNE 2 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb54a7_cof.dat SOL TYPE FMNO # building block (residue, nucleotide, etc.) # RNME FMNO # number of atoms, number of preceding exclusions # NMAT NLIN 38 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 FC9A 12 12 0.20000 0 14 2 3 4 11 12 13 14 15 16 18 19 20 21 22 2 FN10 9 14 -0.20000 1 13 3 4 5 9 11 12 13 14 18 20 21 22 23 3 FC10A 12 12 0.36000 0 11 4 5 6 7 9 10 11 12 13 20 22 4 FN1 9 14 -0.36000 1 8 5 6 7 8 9 11 12 22 5 FC2 12 12 0.38000 0 6 6 7 8 9 10 11 6 FO2 1 16 -0.38000 1 3 7 8 9 7 FN3 9 14 -0.28000 0 5 8 9 10 11 12 8 FH3 21 1 0.28000 1 3 9 10 11 9 FC4 12 12 0.38000 0 4 10 11 12 13 10 FO4 1 16 -0.38000 1 2 11 12 11 FC4A 12 12 0.18000 0 4 12 13 14 22 12 FN5 9 14 -0.28000 0 5 13 14 15 16 20 13 FC5A 12 12 0.10000 1 8 14 15 16 17 18 20 21 22 14 FC6 12 12 -0.10000 0 6 15 16 17 18 19 20 15 FHC6 20 1 0.10000 1 3 16 17 18 16 FC7 12 12 0.00000 0 5 17 18 19 20 21 17 FCM7 16 5 0.00000 1 3 18 19 20 18 FC8 12 12 0.00000 0 3 19 20 21 19 FCM8 16 5 0.00000 1 2 20 21 20 FC9 12 12 -0.10000 0 2 21 22 21 FHC9 20 1 0.10000 1 0 22 FCA 15 4 0.00000 1 3 23 24 26 23 FCB 14 3 0.15000 0 5 24 25 26 27 29 24 FOB 3 16 -0.54800 0 2 25 26 25 FHB 21 1 0.39800 1 0 26 FCG 14 3 0.15000 0 5 27 28 29 30 32 27 FOG 3 16 -0.54800 0 2 28 29 28 FHG 21 1 0.39800 1 0 29 FCD 14 3 0.15000 0 4 30 31 32 33 30 FOD 3 16 -0.54800 0 2 31 32 31 FHD 21 1 0.39800 1 0 32 FCE 15 4 0.15000 0 2 33 34 33 FOZ 3 16 -0.36000 0 5 34 35 36 37 38 34 FPH 30 31 0.63000 0 4 35 36 37 38 35 FOH 3 16 -0.54800 0 3 36 37 38 36 FHH 21 1 0.39800 0 2 37 38 37 FOT1 2 16 -0.63500 0 1 38 38 FOT2 2 16 -0.63500 1 0 # bonds # NB 40 # IB JB MCB 1 2 17 1 13 16 1 20 16 2 3 17 2 22 23 3 4 12 3 11 16 4 5 12 5 6 5 5 7 17 7 8 2 7 9 17 9 10 5 9 11 16 11 12 12 12 13 12 13 14 16 14 15 3 14 16 16 16 17 27 16 18 16 18 19 27 18 20 16 20 21 3 22 23 27 23 24 18 23 26 27 24 25 1 26 27 18 26 29 27 27 28 1 29 30 18 29 32 27 30 31 1 32 33 18 33 34 28 34 35 28 34 37 24 34 38 24 35 36 1 # bond angles # NBA 60 # IB JB KB MCB 2 1 13 27 2 1 20 27 13 1 20 27 1 2 3 27 1 2 22 27 3 2 22 27 2 3 4 27 2 3 11 27 4 3 11 27 3 4 5 27 4 5 6 27 4 5 7 27 6 5 7 27 5 7 8 25 5 7 9 27 8 7 9 25 7 9 10 27 7 9 11 27 10 9 11 27 3 11 9 27 3 11 12 27 9 11 12 27 11 12 13 27 1 13 12 27 1 13 14 27 12 13 14 27 13 14 15 25 13 14 16 27 15 14 16 25 14 16 17 27 14 16 18 27 17 16 18 27 16 18 19 27 16 18 20 27 19 18 20 27 1 20 18 27 1 20 21 25 18 20 21 25 2 22 23 15 22 23 24 15 22 23 26 15 24 23 26 13 23 24 25 12 23 26 27 13 23 26 29 15 27 26 29 13 26 27 28 12 26 29 30 13 26 29 32 15 30 29 32 15 29 30 31 12 29 32 33 15 32 33 34 26 33 34 35 5 33 34 37 14 33 34 38 14 35 34 37 14 35 34 38 14 37 34 38 29 34 35 36 12 # improper dihedrals # NIDA 28 # IB JB KB LB MCB 1 2 20 13 1 1 13 14 16 1 2 1 13 12 1 2 3 11 12 1 3 4 5 7 1 4 3 11 9 1 4 5 7 9 1 5 4 7 6 1 5 7 9 11 1 7 5 9 8 1 7 9 11 3 1 9 7 11 10 1 11 2 4 3 1 11 3 4 5 1 11 9 12 3 1 13 1 20 18 1 13 12 14 1 1 13 14 16 18 1 14 16 18 20 1 15 13 16 14 1 16 14 18 17 1 16 18 20 1 1 18 16 20 19 1 20 1 13 14 1 20 1 18 21 1 23 24 26 22 2 26 27 29 23 2 29 30 32 26 2 # dihedrals # NDA 18 # IB JB KB LB MCB 13 1 2 3 14 1 2 3 11 14 1 2 22 23 40 3 11 12 13 14 11 12 13 1 14 2 22 23 26 34 22 23 24 25 23 22 23 26 29 34 23 26 27 28 23 23 26 29 32 34 26 29 30 31 23 26 29 32 33 34 29 32 33 34 22 29 32 33 34 7 32 33 34 35 20 32 33 34 35 27 33 34 35 36 20 33 34 35 36 27 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb54a7_cof.dat SOL TYPE FMNS # building block (residue, nucleotide, etc.) # RNME FMNS # number of atoms, number of preceding exclusions # NMAT NLIN 39 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 FC9A 12 12 0.20000 0 15 2 3 4 11 12 13 14 15 16 17 19 20 21 22 23 2 FN10 9 14 -0.20000 1 13 3 4 5 9 11 12 14 15 19 21 22 23 24 3 FC10A 12 12 0.36000 0 12 4 5 6 7 9 10 11 12 13 14 21 23 4 FN1 9 14 -0.36000 1 8 5 6 7 8 9 11 12 23 5 FC2 12 12 0.38000 0 6 6 7 8 9 10 11 6 FO2 1 16 -0.38000 1 3 7 8 9 7 FN3 9 14 -0.28000 0 5 8 9 10 11 12 8 FH3 21 1 0.28000 1 3 9 10 11 9 FC4 12 12 0.38000 0 5 10 11 12 13 14 10 FO4 1 16 -0.38000 1 2 11 12 11 FC4A 12 12 0.00000 1 5 12 13 14 15 23 12 FN5 9 14 -0.28000 0 6 13 14 15 16 17 21 13 FH5 21 1 0.28000 1 2 14 15 14 FC5A 12 12 0.00000 1 8 15 16 17 18 19 21 22 23 15 FC6 12 12 -0.10000 0 6 16 17 18 19 20 21 16 FH6 20 1 0.10000 1 3 17 18 19 17 FC7 12 12 0.00000 0 5 18 19 20 21 22 18 FCM7 16 5 0.00000 1 3 19 20 21 19 FC8 12 12 0.00000 0 3 20 21 22 20 FCM8 16 5 0.00000 1 2 21 22 21 FC9 12 12 -0.10000 0 2 22 23 22 FH9 20 1 0.10000 1 0 23 FCA 15 4 0.00000 1 3 24 25 27 24 FCB 14 3 0.15000 0 5 25 26 27 28 30 25 FOB 3 16 -0.54800 0 2 26 27 26 FHB 21 1 0.39800 1 0 27 FCG 14 3 0.15000 0 5 28 29 30 31 33 28 FOG 3 16 -0.54800 0 2 29 30 29 FHG 21 1 0.39800 1 0 30 FCD 14 3 0.15000 0 4 31 32 33 34 31 FOD 3 16 -0.54800 0 2 32 33 32 FHD 21 1 0.39800 1 0 33 FCE 15 4 0.15000 0 2 34 35 34 FOZ 3 16 -0.36000 0 5 35 36 37 38 39 35 FPH 30 31 0.63000 0 4 36 37 38 39 36 FOH 3 16 -0.54800 0 3 37 38 39 37 FHH 21 1 0.39800 0 2 38 39 38 FOT1 2 16 -0.63500 0 1 39 39 FOT2 2 16 -0.63500 1 0 # bonds # NB 41 # IB JB MCB 1 2 17 1 14 16 1 21 16 2 3 17 2 23 23 3 4 12 3 11 16 4 5 12 5 6 5 5 7 17 7 8 2 7 9 17 9 10 5 9 11 16 11 12 17 12 13 2 12 14 17 14 15 16 15 16 3 15 17 16 17 18 27 17 19 16 19 20 27 19 21 16 21 22 3 23 24 27 24 25 18 24 27 27 25 26 1 27 28 18 27 30 27 28 29 1 30 31 18 30 33 27 31 32 1 33 34 18 34 35 28 35 36 28 35 38 24 35 39 24 36 37 1 # bond angles # NBA 62 # IB JB KB MCB 2 1 14 27 2 1 21 27 14 1 21 27 1 2 3 27 1 2 23 27 3 2 23 27 2 3 4 27 2 3 11 27 4 3 11 27 3 4 5 27 4 5 6 27 4 5 7 27 6 5 7 27 5 7 8 25 5 7 9 27 8 7 9 25 7 9 10 27 7 9 11 27 10 9 11 27 3 11 9 27 3 11 12 27 9 11 12 27 11 12 13 25 11 12 14 27 13 12 14 25 1 14 12 27 1 14 15 27 12 14 15 27 14 15 16 25 14 15 17 27 16 15 17 25 15 17 18 27 15 17 19 27 18 17 19 27 17 19 20 27 17 19 21 27 20 19 21 27 1 21 19 27 1 21 22 25 19 21 22 25 2 23 24 15 23 24 25 15 23 24 27 15 25 24 27 13 24 25 26 12 24 27 28 13 24 27 30 15 28 27 30 13 27 28 29 12 27 30 31 13 27 30 33 15 31 30 33 15 30 31 32 12 30 33 34 15 33 34 35 26 34 35 36 5 34 35 38 14 34 35 39 14 36 35 38 14 36 35 39 14 38 35 39 29 35 36 37 12 # improper dihedrals # NIDA 28 # IB JB KB LB MCB 1 2 21 14 1 1 14 15 17 1 2 1 14 12 1 2 3 11 12 1 3 4 5 7 1 4 3 11 9 1 4 5 7 9 1 5 4 7 6 1 5 7 9 11 1 7 5 9 8 1 7 9 11 3 1 9 7 11 10 1 11 2 4 3 1 11 3 4 5 1 11 9 12 3 1 14 1 21 19 1 14 12 15 1 1 14 15 17 19 1 15 14 17 16 1 15 17 19 21 1 17 15 19 18 1 17 19 21 1 1 19 17 21 20 1 21 1 14 15 1 21 1 19 22 1 24 25 27 23 2 27 28 30 24 2 30 31 33 27 2 # dihedrals # NDA 18 # IB JB KB LB MCB 14 1 2 3 14 1 2 3 11 14 1 2 23 24 40 3 11 12 14 14 11 12 14 1 14 2 23 24 27 34 23 24 25 26 23 23 24 27 30 34 24 27 28 29 23 24 27 30 33 34 27 30 31 32 23 27 30 33 34 34 30 33 34 35 22 30 33 34 35 7 33 34 35 36 20 33 34 35 36 27 34 35 36 37 20 34 35 36 37 27 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb54a7_cof.dat SOL TYPE FMNR # building block (residue, nucleotide, etc.) # RNME FMNR # number of atoms, number of preceding exclusions # NMAT NLIN 40 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 FC9A 12 12 0.10000 0 15 2 3 4 12 13 14 15 16 17 18 20 21 22 23 24 2 FN10 9 14 -0.20000 0 14 3 4 5 6 10 12 13 15 16 20 22 23 24 25 3 FC10A 12 12 0.10000 1 13 4 5 6 7 8 10 11 12 13 14 15 22 24 4 FN1 9 14 -0.28000 0 9 5 6 7 8 9 10 12 13 24 5 FH1 21 1 0.28000 1 4 6 7 8 12 6 FC2 12 12 0.38000 0 6 7 8 9 10 11 12 7 FO2 1 16 -0.38000 1 3 8 9 10 8 FN3 9 14 -0.28000 0 5 9 10 11 12 13 9 FH3 21 1 0.28000 1 3 10 11 12 10 FC4 12 12 0.38000 0 5 11 12 13 14 15 11 FO4 1 16 -0.38000 1 2 12 13 12 FC4A 12 12 0.00000 1 5 13 14 15 16 24 13 FN5 9 14 -0.28000 0 6 14 15 16 17 18 22 14 FH5 21 1 0.28000 1 2 15 16 15 FC5A 12 12 0.00000 1 8 16 17 18 19 20 22 23 24 16 FC6 12 12 -0.10000 0 6 17 18 19 20 21 22 17 FH6 20 1 0.10000 1 3 18 19 20 18 FC7 12 12 0.00000 0 5 19 20 21 22 23 19 FCM7 16 5 0.00000 1 3 20 21 22 20 FC8 12 12 0.00000 0 3 21 22 23 21 FCM8 16 5 0.00000 1 2 22 23 22 FC9 12 12 -0.10000 0 2 23 24 23 FH9 20 1 0.10000 1 0 24 FCA 15 4 0.00000 1 3 25 26 28 25 FCB 14 3 0.15000 0 5 26 27 28 29 31 26 FOB 3 16 -0.54800 0 2 27 28 27 FHB 21 1 0.39800 1 0 28 FCG 14 3 0.15000 0 5 29 30 31 32 34 29 FOG 3 16 -0.54800 0 2 30 31 30 FHG 21 1 0.39800 1 0 31 FCD 14 3 0.15000 0 4 32 33 34 35 32 FOD 3 16 -0.54800 0 2 33 34 33 FHD 21 1 0.39800 1 0 34 FCE 15 4 0.15000 0 2 35 36 35 FOZ 3 16 -0.36000 0 5 36 37 38 39 40 36 FPH 30 31 0.63000 0 4 37 38 39 40 37 FOH 3 16 -0.54800 0 3 38 39 40 38 FHH 21 1 0.39800 0 2 39 40 39 FOT1 2 16 -0.63500 0 1 40 40 FOT2 2 16 -0.63500 1 0 # bonds # NB 42 # IB JB MCB 1 2 17 1 15 16 1 22 16 2 3 17 2 24 23 3 4 17 3 12 16 4 5 2 4 6 17 6 7 5 6 8 17 8 9 2 8 10 17 10 11 5 10 12 16 12 13 17 13 14 2 13 15 17 15 16 16 16 17 3 16 18 16 18 19 27 18 20 16 20 21 27 20 22 16 22 23 3 24 25 27 25 26 18 25 28 27 26 27 1 28 29 18 28 31 27 29 30 1 31 32 18 31 34 27 32 33 1 34 35 18 35 36 28 36 37 28 36 39 24 36 40 24 37 38 1 # bond angles # NBA 64 # IB JB KB MCB 2 1 15 27 2 1 22 27 15 1 22 27 1 2 3 27 1 2 24 27 3 2 24 27 2 3 4 27 2 3 12 27 4 3 12 27 3 4 5 25 3 4 6 27 5 4 6 25 4 6 7 27 4 6 8 27 7 6 8 27 6 8 9 25 6 8 10 27 9 8 10 25 8 10 11 27 8 10 12 27 11 10 12 27 3 12 10 27 3 12 13 27 10 12 13 27 12 13 14 25 12 13 15 27 14 13 15 25 1 15 13 27 1 15 16 27 13 15 16 27 15 16 17 25 15 16 18 27 17 16 18 25 16 18 19 27 16 18 20 27 19 18 20 27 18 20 21 27 18 20 22 27 21 20 22 27 1 22 20 27 1 22 23 25 20 22 23 25 2 24 25 15 24 25 26 15 24 25 28 15 26 25 28 13 25 26 27 12 25 28 29 13 25 28 31 15 29 28 31 13 28 29 30 12 28 31 32 13 28 31 34 15 32 31 34 15 31 32 33 12 31 34 35 15 34 35 36 26 35 36 37 5 35 36 39 14 35 36 40 14 37 36 39 14 37 36 40 14 39 36 40 29 36 37 38 12 # improper dihedrals # NIDA 29 # IB JB KB LB MCB 1 2 22 15 1 1 15 16 18 1 2 1 15 13 1 2 3 12 13 1 3 4 6 8 1 4 3 6 5 1 4 3 12 10 1 4 6 8 10 1 6 4 8 7 1 6 8 10 12 1 8 6 10 9 1 8 10 12 3 1 10 8 12 11 1 12 2 4 3 1 12 3 4 6 1 12 10 13 3 1 15 1 22 20 1 15 13 16 1 1 15 16 18 20 1 16 15 18 17 1 16 18 20 22 1 18 16 20 19 1 18 20 22 1 1 20 18 22 21 1 22 1 15 16 1 22 1 20 23 1 25 26 28 24 2 28 29 31 25 2 31 32 34 28 2 # dihedrals # NDA 18 # IB JB KB LB MCB 15 1 2 3 14 1 2 3 12 14 1 2 24 25 40 3 12 13 15 14 12 13 15 1 14 2 24 25 28 34 24 25 26 27 23 24 25 28 31 34 25 28 29 30 23 25 28 31 34 34 28 31 32 33 23 28 31 34 35 34 31 34 35 36 22 31 34 35 36 7 34 35 36 37 20 34 35 36 37 27 35 36 37 38 20 35 36 37 38 27 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb54a7_cof.dat SOL TYPE PFN # building block (residue, nucleotide, etc.) # RNME PFN # number of atoms, number of preceding exclusions # NMAT NLIN 28 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 FC9A 12 12 0.00000 1 15 2 3 4 5 15 16 17 18 19 20 21 25 26 27 28 2 FC10 12 12 -0.10000 0 13 3 4 5 6 7 13 15 16 18 19 25 27 28 3 FHC0 20 1 0.10000 1 5 4 5 15 18 27 4 FC10A 12 12 0.00000 1 12 5 6 7 8 9 13 14 15 16 17 18 27 5 FC1 12 12 -0.10000 0 8 6 7 8 9 10 13 15 16 6 FHC1 20 1 0.10000 1 4 7 8 9 15 7 FC2 12 12 -0.10000 0 6 8 9 10 13 14 15 8 FHC2 20 1 0.10000 1 3 9 10 13 9 FC3 12 12 0.00000 1 7 10 11 12 13 14 15 16 10 FN3 7 14 -0.83000 0 5 11 12 13 14 15 11 FH31 21 1 0.41500 0 1 12 12 FH32 21 1 0.41500 1 0 13 FC4 12 12 -0.10000 0 5 14 15 16 17 18 14 FHC4 20 1 0.10000 1 2 15 16 15 FC4A 12 12 0.15000 0 4 16 17 18 19 16 FN5 9 14 0.28500 0 6 17 18 19 20 21 27 17 FH5 21 1 0.41500 0 2 18 19 18 FC5A 12 12 0.15000 1 7 19 20 21 22 25 27 28 19 FC6 12 12 -0.10000 0 6 20 21 22 25 26 27 20 FHC6 20 1 0.10000 1 3 21 22 25 21 FC7 12 12 0.00000 1 7 22 23 24 25 26 27 28 22 FN7 7 14 -0.83000 0 5 23 24 25 26 27 23 FH71 21 1 0.41500 0 1 24 24 FH72 21 1 0.41500 1 0 25 FC8 12 12 -0.10000 0 3 26 27 28 26 FHC8 20 1 0.10000 1 2 27 28 27 FC9 12 12 -0.10000 0 1 28 28 FHC9 20 1 0.10000 1 0 # bonds # NB 30 # IB JB MCB 1 2 16 1 18 16 1 27 16 2 3 3 2 4 16 4 5 16 4 15 16 5 6 3 5 7 16 7 8 3 7 9 16 9 10 9 9 13 16 10 11 2 10 12 2 13 14 3 13 15 16 15 16 17 16 17 2 16 18 17 18 19 16 19 20 3 19 21 16 21 22 9 21 25 16 22 23 2 22 24 2 25 26 3 25 27 16 27 28 3 # bond angles # NBA 48 # IB JB KB MCB 2 1 18 27 2 1 27 27 18 1 27 27 1 2 3 25 1 2 4 27 3 2 4 25 2 4 5 27 2 4 15 27 5 4 15 27 4 5 6 25 4 5 7 27 6 5 7 25 5 7 8 25 5 7 9 27 8 7 9 25 7 9 10 27 7 9 13 27 10 9 13 27 9 10 11 23 9 10 12 23 11 10 12 24 9 13 14 25 9 13 15 27 14 13 15 25 4 15 13 27 4 15 16 27 13 15 16 27 15 16 17 25 15 16 18 27 17 16 18 25 1 18 16 27 1 18 19 27 16 18 19 27 18 19 20 25 18 19 21 27 20 19 21 25 19 21 22 27 19 21 25 27 22 21 25 27 21 22 23 23 21 22 24 23 23 22 24 24 21 25 26 25 21 25 27 27 26 25 27 25 1 27 25 27 1 27 28 25 25 27 28 25 # improper dihedrals # NIDA 34 # IB JB KB LB MCB 1 2 4 15 1 1 2 27 18 1 1 18 19 21 1 2 1 4 3 1 2 1 18 16 1 2 4 15 16 1 4 5 7 9 1 4 15 16 18 1 5 4 7 6 1 5 4 15 13 1 5 7 9 13 1 7 5 9 8 1 7 9 13 15 1 9 7 13 10 1 9 13 15 4 1 10 11 12 9 1 13 9 15 14 1 15 2 5 4 1 15 4 5 7 1 15 13 16 4 1 15 16 18 1 1 16 15 18 17 1 18 1 2 4 1 18 1 27 25 1 18 16 19 1 1 18 19 21 25 1 19 18 21 20 1 19 21 25 27 1 21 25 27 1 1 22 19 25 21 1 22 23 24 21 1 25 21 27 26 1 27 1 18 19 1 27 1 25 28 1 # dihedrals # NDA 2 # IB JB KB LB MCB 7 9 10 11 14 25 21 22 23 14 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb54a7_cof.dat SOL TYPE NADP # building block (residue, nucleotide, etc.) # RNME NADP # number of atoms, number of preceding exclusions # NMAT NLIN 58 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 AP 30 31 0.76000 0 6 2 3 4 5 6 10 2 AO1P 2 16 -0.63500 0 3 3 4 5 3 AO2P 2 16 -0.63500 0 2 4 5 4 AO5* 3 16 -0.36000 1 3 5 10 11 5 O3P 3 16 -0.26000 0 4 6 7 8 9 6 NP 30 31 0.76000 0 4 7 8 9 34 7 NO1P 2 16 -0.63500 0 2 8 9 8 NO2P 2 16 -0.63500 0 1 9 9 NO5* 3 16 -0.36000 1 2 34 35 10 AC5* 15 4 0.00000 1 3 11 12 31 11 AC4* 14 3 0.16000 0 5 12 13 28 31 32 12 AO4* 3 16 -0.36000 0 4 13 14 28 31 13 AC1* 14 3 0.20000 1 10 14 15 16 24 25 26 27 28 29 31 14 AN9 9 14 -0.20000 0 9 15 16 17 20 24 25 26 27 28 15 AC4 12 12 0.20000 1 10 16 17 18 19 20 21 24 25 26 27 16 AN3 9 14 -0.54000 0 7 17 18 19 20 24 25 26 17 AC2 12 12 0.44000 0 5 18 19 20 21 24 18 AH2 20 1 0.10000 1 2 19 20 19 AN1 9 14 -0.54000 0 4 20 21 24 25 20 AC6 12 12 0.54000 1 6 21 22 23 24 25 26 21 AN6 7 14 -0.83000 0 4 22 23 24 25 22 AH61 21 1 0.41500 0 2 23 25 23 AH62 21 1 0.41500 1 1 25 24 AC5 12 12 0.00000 0 3 25 26 27 25 AN7 9 14 -0.54000 0 2 26 27 26 AC8 12 12 0.44000 0 1 27 27 AH8 20 1 0.10000 1 0 28 AC2* 14 3 0.15000 0 4 29 30 31 32 29 AO2* 3 16 -0.54800 0 2 30 31 30 AH2* 21 1 0.39800 1 0 31 AC3* 14 3 0.15000 0 2 32 33 32 AO3* 3 16 -0.54800 0 1 33 33 AH3* 21 1 0.39800 1 0 34 NC5* 15 4 0.00000 1 3 35 36 56 35 NC4* 14 3 0.16000 0 5 36 37 53 56 57 36 NO4* 3 16 -0.36000 0 4 37 38 53 56 37 NC1* 14 3 0.20000 1 10 38 39 40 41 42 43 46 53 54 56 38 NN1 9 14 0.10000 0 10 39 40 41 42 43 44 46 47 48 53 39 NC6 12 12 0.20000 0 8 40 41 42 43 44 45 46 47 40 NH6 20 1 0.10000 0 4 41 44 46 47 41 NC2 12 12 0.15000 0 6 42 43 44 45 46 48 42 NH2 20 1 0.10000 0 3 43 44 48 43 NC3 12 12 0.00000 0 7 44 45 46 47 48 49 50 44 NC4 12 12 0.15000 0 4 45 46 47 48 45 NH4 20 1 0.10000 0 3 46 47 48 46 NC5 12 12 0.00000 0 2 47 48 47 HC5 20 1 0.10000 1 0 48 NC7 12 12 0.38000 0 4 49 50 51 52 49 NO7 1 16 -0.38000 1 1 50 50 NN7 7 14 -0.83000 0 2 51 52 51 NH71 21 1 0.41500 0 1 52 52 NH72 21 1 0.41500 1 0 53 NC2* 14 3 0.15000 0 4 54 55 56 57 54 NO2* 3 16 -0.54800 0 2 55 56 55 NH2* 21 1 0.39800 1 0 56 NC3* 14 3 0.15000 0 2 57 58 57 NO3* 3 16 -0.54800 0 1 58 58 NH3* 21 1 0.39800 1 0 # bonds # NB 62 # IB JB MCB 1 2 24 1 3 24 1 4 28 1 5 28 4 10 20 5 6 28 6 7 24 6 8 24 6 9 28 9 34 20 10 11 26 11 12 20 11 31 26 12 13 20 13 14 22 13 28 26 14 15 10 14 26 10 15 16 12 15 24 16 16 17 7 17 18 3 17 19 7 19 20 12 20 21 9 20 24 16 21 22 2 21 23 2 24 25 10 25 26 10 26 27 3 28 29 20 28 31 26 29 30 1 31 32 20 32 33 1 34 35 26 35 36 20 35 56 26 36 37 20 37 38 23 37 53 26 38 39 17 38 41 17 39 40 3 39 46 16 41 42 3 41 43 16 43 44 16 43 48 27 44 45 3 44 46 16 46 47 3 48 49 5 48 50 9 50 51 2 50 52 2 53 54 20 53 56 26 54 55 1 56 57 20 57 58 1 # bond angles # NBA 95 # IB JB KB MCB 2 1 3 29 2 1 4 14 2 1 5 14 3 1 4 14 3 1 5 14 4 1 5 5 1 4 10 26 1 5 6 26 5 6 7 14 5 6 8 14 5 6 9 5 7 6 8 29 7 6 9 14 8 6 9 14 6 9 34 26 4 10 11 9 10 11 12 9 10 11 31 8 12 11 31 9 11 12 13 10 12 13 14 9 12 13 28 9 14 13 28 9 13 14 15 37 13 14 26 37 15 14 26 7 14 15 16 39 14 15 24 7 16 15 24 27 15 16 17 27 16 17 18 25 16 17 19 27 18 17 19 25 17 19 20 27 19 20 21 27 19 20 24 27 21 20 24 27 20 21 22 23 20 21 23 23 22 21 23 24 15 24 20 27 15 24 25 7 20 24 25 39 24 25 26 7 14 26 25 7 14 26 27 36 25 26 27 36 13 28 29 9 13 28 31 8 29 28 31 9 28 29 30 12 11 31 28 8 11 31 32 9 28 31 32 9 31 32 33 12 9 34 35 9 34 35 36 9 34 35 56 8 36 35 56 9 35 36 37 10 36 37 38 9 36 37 53 9 38 37 53 8 37 38 39 27 37 38 41 27 39 38 41 27 38 39 40 25 38 39 46 27 40 39 46 25 38 41 42 25 38 41 43 27 42 41 43 25 41 43 44 27 41 43 48 27 44 43 48 27 43 44 45 25 43 44 46 27 45 44 46 25 39 46 44 27 39 46 47 25 44 46 47 25 43 48 49 30 43 48 50 19 49 48 50 33 48 50 51 23 48 50 52 23 51 50 52 24 37 53 54 9 37 53 56 8 54 53 56 9 53 54 55 12 35 56 53 8 35 56 57 9 53 56 57 9 56 57 58 12 # improper dihedrals # NIDA 40 # IB JB KB LB MCB 14 13 15 26 1 14 15 24 25 1 15 14 16 24 1 15 14 26 25 1 15 16 17 19 1 15 24 25 26 1 16 15 24 20 1 16 17 19 20 1 17 16 18 19 1 17 19 20 24 1 19 20 24 15 1 20 19 21 24 1 21 20 22 23 1 24 15 16 17 1 24 15 20 25 1 24 25 26 14 1 26 14 15 24 1 26 14 25 27 1 28 12 14 13 2 28 29 31 13 2 31 10 12 11 2 31 28 32 11 2 38 37 39 41 1 38 39 46 44 1 38 41 43 44 1 39 38 40 46 1 39 38 41 43 1 41 38 39 46 1 41 38 42 43 1 41 43 44 46 1 43 41 44 48 1 43 44 46 39 1 44 43 46 45 1 46 39 44 47 1 48 43 49 50 1 50 48 51 52 1 53 36 38 37 2 53 54 56 37 2 56 34 36 35 2 56 53 57 35 2 # dihedrals # NDA 57 # IB JB KB LB MCB 5 1 4 10 20 5 1 4 10 27 4 1 5 6 20 4 1 5 6 27 1 4 10 11 22 1 4 10 11 7 1 5 6 9 20 1 5 6 9 27 5 6 9 34 20 5 6 9 34 27 6 9 34 35 22 6 9 34 35 7 4 10 11 12 8 4 10 11 12 25 4 10 11 31 17 4 10 11 31 34 31 11 12 13 29 10 11 31 28 34 10 11 31 32 17 12 11 31 28 17 12 11 31 32 18 11 12 13 28 29 12 13 14 15 16 12 13 28 29 18 12 13 28 31 17 12 13 28 31 34 14 13 28 29 17 24 20 21 22 14 13 28 29 30 23 13 28 31 11 34 13 28 31 32 17 29 28 31 11 17 29 28 31 32 18 11 31 32 33 23 9 34 35 36 8 9 34 35 36 25 9 34 35 56 17 9 34 35 56 34 56 35 36 37 29 34 35 56 53 34 34 35 56 57 17 36 35 56 53 17 36 35 56 57 18 35 36 37 53 29 36 37 38 41 16 36 37 53 54 18 36 37 53 56 17 36 37 53 56 34 38 37 53 54 17 41 43 48 50 10 43 48 50 51 14 37 53 54 55 23 37 53 56 35 34 37 53 56 57 17 54 53 56 35 17 54 53 56 57 18 35 56 57 58 23 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb54a7_cof.dat SOL TYPE NADH # building block (residue, nucleotide, etc.) # RNME NADH # number of atoms, number of preceding exclusions # NMAT NLIN 57 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 AP 30 31 0.76000 0 6 2 3 4 5 6 10 2 AO1P 2 16 -0.63500 0 3 3 4 5 3 AO2P 2 16 -0.63500 0 2 4 5 4 AO5* 3 16 -0.36000 1 3 5 10 11 5 O3P 3 16 -0.26000 0 4 6 7 8 9 6 NP 30 31 0.76000 0 4 7 8 9 34 7 NO1P 2 16 -0.63500 0 2 8 9 8 NO2P 2 16 -0.63500 0 1 9 9 NO5* 3 16 -0.36000 1 2 34 35 10 AC5* 15 4 0.00000 1 3 11 12 31 11 AC4* 14 3 0.16000 0 5 12 13 28 31 32 12 AO4* 3 16 -0.36000 0 4 13 14 28 31 13 AC1* 14 3 0.20000 1 10 14 15 16 24 25 26 27 28 29 31 14 AN9 9 14 -0.20000 0 9 15 16 17 20 24 25 26 27 28 15 AC4 12 12 0.20000 1 10 16 17 18 19 20 21 24 25 26 27 16 AN3 9 14 -0.54000 0 7 17 18 19 20 24 25 26 17 AC2 12 12 0.44000 0 5 18 19 20 21 24 18 AH2 20 1 0.10000 1 2 19 20 19 AN1 9 14 -0.54000 0 4 20 21 24 25 20 AC6 12 12 0.54000 1 6 21 22 23 24 25 26 21 AN6 7 14 -0.83000 0 4 22 23 24 25 22 AH61 21 1 0.41500 0 2 23 25 23 AH62 21 1 0.41500 1 1 25 24 AC5 12 12 0.00000 0 3 25 26 27 25 AN7 9 14 -0.54000 0 2 26 27 26 AC8 12 12 0.44000 0 1 27 27 AH8 20 1 0.10000 1 0 28 AC2* 14 3 0.15000 0 4 29 30 31 32 29 AO2* 3 16 -0.54800 0 2 30 31 30 AH2* 21 1 0.39800 1 0 31 AC3* 14 3 0.15000 0 2 32 33 32 AO3* 3 16 -0.54800 0 1 33 33 AH3* 21 1 0.39800 1 0 34 NC5* 15 4 0.00000 1 3 35 36 55 35 NC4* 14 3 0.16000 0 5 36 37 52 55 56 36 NO4* 3 16 -0.36000 0 4 37 38 52 55 37 NC1* 14 3 0.20000 1 10 38 39 40 41 42 43 45 52 53 55 38 NN1 9 14 -0.20000 0 10 39 40 41 42 43 44 45 46 47 52 39 NC6 12 12 0.10000 0 7 40 41 42 43 44 45 46 40 NH6 20 1 0.10000 1 4 41 44 45 46 41 NC2 12 12 -0.10000 0 5 42 43 44 45 47 42 NH2 20 1 0.10000 1 3 43 44 47 43 NC3 12 12 0.00000 0 6 44 45 46 47 48 49 44 NC4 18 4 0.00000 1 3 45 46 47 45 NC5 12 12 -0.10000 0 2 46 47 46 HC5 20 1 0.10000 1 0 47 NC7 12 12 0.38000 0 4 48 49 50 51 48 NO7 1 16 -0.38000 1 1 49 49 NN7 7 14 -0.83000 0 2 50 51 50 NH71 21 1 0.41500 0 1 51 51 NH72 21 1 0.41500 1 0 52 NC2* 14 3 0.15000 0 4 53 54 55 56 53 NO2* 3 16 -0.54800 0 2 54 55 54 NH2* 21 1 0.39800 1 0 55 NC3* 14 3 0.15000 0 2 56 57 56 NO3* 3 16 -0.54800 0 1 57 57 NH3* 21 1 0.39800 1 0 # bonds # NB 61 # IB JB MCB 1 2 24 1 3 24 1 4 28 1 5 28 4 10 20 5 6 28 6 7 24 6 8 24 6 9 28 9 34 20 10 11 26 11 12 20 11 31 26 12 13 20 13 14 22 13 28 26 14 15 10 14 26 10 15 16 12 15 24 16 16 17 7 17 18 3 17 19 7 19 20 12 20 21 9 20 24 16 21 22 2 21 23 2 24 25 10 25 26 10 26 27 3 28 29 20 28 31 26 29 30 1 31 32 20 32 33 1 34 35 26 35 36 20 35 55 26 36 37 20 37 38 23 37 52 26 38 39 17 38 41 17 39 40 3 39 45 16 41 42 3 41 43 16 43 44 15 43 47 27 44 45 15 45 46 3 47 48 5 47 49 9 49 50 2 49 51 2 52 53 20 52 55 26 53 54 1 55 56 20 56 57 1 # bond angles # NBA 93 # IB JB KB MCB 2 1 3 29 2 1 4 14 2 1 5 14 3 1 4 14 3 1 5 14 4 1 5 5 1 4 10 26 1 5 6 26 5 6 7 14 5 6 8 14 5 6 9 5 7 6 8 29 7 6 9 14 8 6 9 14 6 9 34 26 4 10 11 9 10 11 12 9 10 11 31 8 12 11 31 9 11 12 13 10 12 13 14 9 12 13 28 9 14 13 28 9 13 14 15 37 13 14 26 37 15 14 26 7 14 15 16 39 14 15 24 7 16 15 24 27 15 16 17 27 16 17 18 25 16 17 19 27 18 17 19 25 17 19 20 27 19 20 21 27 19 20 24 27 21 20 24 27 20 21 22 23 20 21 23 23 22 21 23 24 15 24 20 27 15 24 25 7 20 24 25 39 24 25 26 7 14 26 25 7 14 26 27 36 25 26 27 36 13 28 29 9 13 28 31 8 29 28 31 9 28 29 30 12 11 31 28 8 11 31 32 9 28 31 32 9 31 32 33 12 9 34 35 9 34 35 36 9 34 35 55 8 36 35 55 9 35 36 37 10 36 37 38 9 36 37 52 9 38 37 52 8 37 38 39 27 37 38 41 27 39 38 41 27 38 39 40 25 38 39 45 27 40 39 45 25 38 41 42 25 38 41 43 27 42 41 43 25 41 43 44 27 41 43 47 27 44 43 47 27 43 44 45 27 39 45 44 27 39 45 46 25 44 45 46 25 43 47 48 30 43 47 49 19 48 47 49 33 47 49 50 23 47 49 51 23 50 49 51 24 37 52 53 9 37 52 55 8 53 52 55 9 52 53 54 12 35 55 52 8 35 55 56 9 52 55 56 9 55 56 57 12 # improper dihedrals # NIDA 39 # IB JB KB LB MCB 14 13 15 26 1 14 15 24 25 1 15 14 16 24 1 15 14 26 25 1 15 16 17 19 1 15 24 25 26 1 16 15 24 20 1 16 17 19 20 1 17 16 18 19 1 17 19 20 24 1 19 20 24 15 1 20 19 21 24 1 21 20 22 23 1 24 15 16 17 1 24 15 20 25 1 24 25 26 14 1 26 14 15 24 1 26 14 25 27 1 28 12 14 13 2 28 29 31 13 2 31 10 12 11 2 31 28 32 11 2 38 37 39 41 1 38 39 45 44 1 38 41 43 44 1 39 38 40 45 1 39 38 41 43 1 41 38 39 45 1 41 38 42 43 1 41 43 44 45 1 43 41 44 47 1 43 44 45 39 1 45 39 44 46 1 47 43 48 49 1 49 47 50 51 1 52 36 38 37 2 52 53 55 37 2 55 34 36 35 2 55 52 56 35 2 # dihedrals # NDA 57 # IB JB KB LB MCB 5 1 4 10 20 5 1 4 10 27 4 1 5 6 20 4 1 5 6 27 1 4 10 11 22 1 4 10 11 7 1 5 6 9 20 1 5 6 9 27 5 6 9 34 20 5 6 9 34 27 6 9 34 35 22 6 9 34 35 7 4 10 11 12 8 4 10 11 12 25 4 10 11 31 17 4 10 11 31 34 31 11 12 13 29 10 11 31 28 34 10 11 31 32 17 12 11 31 28 17 12 11 31 32 18 11 12 13 28 29 12 13 14 15 16 12 13 28 29 18 12 13 28 31 17 12 13 28 31 34 14 13 28 29 17 24 20 21 22 14 13 28 29 30 23 13 28 31 11 34 13 28 31 32 17 29 28 31 11 17 29 28 31 32 18 11 31 32 33 23 9 34 35 36 8 9 34 35 36 25 9 34 35 55 17 9 34 35 55 34 55 35 36 37 29 34 35 55 52 34 34 35 55 56 17 36 35 55 52 17 36 35 55 56 18 35 36 37 52 29 36 37 38 41 16 36 37 52 53 18 36 37 52 55 17 36 37 52 55 34 38 37 52 53 17 41 43 47 49 10 43 47 49 50 14 37 52 53 54 23 37 52 55 35 34 37 52 55 56 17 53 52 55 35 17 53 52 55 56 18 35 55 56 57 23 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb54a7_cof.dat SOL TYPE NDPH # building block (residue, nucleotide, etc.) # RNME NDPH # number of atoms, number of preceding exclusions # NMAT NLIN 61 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 AP 30 31 0.76000 0 6 2 3 4 5 6 10 2 AO1P 2 16 -0.63500 0 3 3 4 5 3 AO2P 2 16 -0.63500 0 2 4 5 4 AO5* 3 16 -0.36000 1 3 5 10 11 5 O3P 3 16 -0.26000 0 4 6 7 8 9 6 NP 30 31 0.76000 0 4 7 8 9 38 7 NO1P 2 16 -0.63500 0 2 8 9 8 NO2P 2 16 -0.63500 0 1 9 9 NO5* 3 16 -0.36000 1 2 38 39 10 AC5* 15 4 0.00000 1 3 11 12 35 11 AC4* 14 3 0.16000 0 5 12 13 28 35 36 12 AO4* 3 16 -0.36000 0 4 13 14 28 35 13 AC1* 14 3 0.20000 1 10 14 15 16 24 25 26 27 28 29 35 14 AN9 9 14 -0.20000 0 9 15 16 17 20 24 25 26 27 28 15 AC4 12 12 0.20000 1 10 16 17 18 19 20 21 24 25 26 27 16 AN3 9 14 -0.54000 0 7 17 18 19 20 24 25 26 17 AC2 12 12 0.44000 0 5 18 19 20 21 24 18 AH2 20 1 0.10000 1 2 19 20 19 AN1 9 14 -0.54000 0 4 20 21 24 25 20 AC6 12 12 0.54000 1 6 21 22 23 24 25 26 21 AN6 7 14 -0.83000 0 4 22 23 24 25 22 AH61 21 1 0.41500 0 2 23 25 23 AH62 21 1 0.41500 1 1 25 24 AC5 12 12 0.00000 1 3 25 26 27 25 AN7 9 14 -0.54000 0 2 26 27 26 AC8 12 12 0.44000 0 1 27 27 AH8 20 1 0.10000 1 0 28 AC2* 14 3 0.15000 0 4 29 30 35 36 29 AO2* 3 16 -0.36000 0 6 30 31 32 33 34 35 30 AP2* 30 31 0.63000 0 4 31 32 33 34 31 AO6* 2 16 -0.63500 0 3 32 33 34 32 AO7* 2 16 -0.63500 0 2 33 34 33 AO8* 3 16 -0.54800 0 1 34 34 AH8* 21 1 0.39800 1 0 35 AC3* 14 3 0.15000 0 2 36 37 36 AO3* 3 16 -0.54800 0 1 37 37 AH3* 21 1 0.39800 1 0 38 NC5* 15 4 0.00000 1 3 39 40 59 39 NC4* 14 3 0.16000 0 5 40 41 56 59 60 40 NO4* 3 16 -0.36000 0 4 41 42 56 59 41 NC1* 14 3 0.20000 1 10 42 43 44 45 46 47 49 56 57 59 42 NN1 9 14 -0.20000 0 10 43 44 45 46 47 48 49 50 51 56 43 NC6 12 12 0.10000 0 7 44 45 46 47 48 49 50 44 NH6 20 1 0.10000 1 4 45 48 49 50 45 NC2 12 12 -0.10000 0 5 46 47 48 49 51 46 NH2 20 1 0.10000 1 3 47 48 51 47 NC3 12 12 0.00000 0 6 48 49 50 51 52 53 48 NC4 18 4 0.00000 1 3 49 50 51 49 NC5 12 12 -0.10000 0 2 50 51 50 NH5 20 1 0.10000 1 0 51 NC7 12 12 0.38000 0 4 52 53 54 55 52 NO7 1 16 -0.38000 1 1 53 53 NN7 7 14 -0.83000 0 2 54 55 54 NH71 21 1 0.41500 0 1 55 55 NH72 21 1 0.41500 1 0 56 NC2* 14 3 0.15000 0 4 57 58 59 60 57 NO2* 3 16 -0.54800 0 2 58 59 58 NH2* 21 1 0.39800 1 0 59 NC3* 14 3 0.15000 0 2 60 61 60 NO3* 3 16 -0.54800 0 1 61 61 NH3* 21 1 0.39800 1 0 # bonds # NB 65 # IB JB MCB 1 2 24 1 3 24 1 4 28 1 5 28 4 10 20 5 6 28 6 7 24 6 8 24 6 9 28 9 38 20 10 11 26 11 12 20 11 35 26 12 13 20 13 14 22 13 28 26 14 15 10 14 26 10 15 16 12 15 24 16 16 17 7 17 18 3 17 19 7 19 20 12 20 21 9 20 24 16 21 22 2 21 23 2 24 25 10 25 26 10 26 27 3 28 29 20 28 35 26 29 30 28 30 31 24 30 32 24 30 33 28 33 34 1 35 36 20 36 37 1 38 39 26 39 40 20 39 59 26 40 41 20 41 42 23 41 56 26 42 43 17 42 45 17 43 44 3 43 49 16 45 46 3 45 47 16 47 48 15 47 51 27 48 49 15 49 50 3 51 52 5 51 53 9 53 54 2 53 55 2 56 57 20 56 59 26 57 58 1 59 60 20 60 61 1 # bond angles # NBA 100 # IB JB KB MCB 2 1 3 29 2 1 4 14 2 1 5 14 3 1 4 14 3 1 5 14 4 1 5 5 1 4 10 26 1 5 6 26 5 6 7 14 5 6 8 14 5 6 9 5 7 6 8 29 7 6 9 14 8 6 9 14 6 9 38 26 4 10 11 9 10 11 12 9 10 11 35 8 12 11 35 9 11 12 13 10 12 13 14 9 12 13 28 9 14 13 28 9 13 14 15 37 13 14 26 37 15 14 26 7 14 15 16 39 14 15 24 7 16 15 24 27 15 16 17 27 16 17 18 25 16 17 19 27 18 17 19 25 17 19 20 27 19 20 21 27 19 20 24 27 21 20 24 27 20 21 22 23 20 21 23 23 22 21 23 24 15 24 20 27 15 24 25 7 20 24 25 39 24 25 26 7 14 26 25 7 14 26 27 36 25 26 27 36 13 28 29 9 13 28 35 8 29 28 35 9 28 29 30 26 29 30 31 14 29 30 32 14 29 30 33 5 31 30 32 29 31 30 33 14 32 30 33 14 30 33 34 12 11 35 28 8 11 35 36 9 28 35 36 9 35 36 37 12 9 38 39 9 38 39 40 9 38 39 59 8 40 39 59 9 39 40 41 10 40 41 42 9 40 41 56 9 42 41 56 8 41 42 43 27 41 42 45 27 43 42 45 27 42 43 44 25 42 43 49 27 44 43 49 25 42 45 46 25 42 45 47 27 46 45 47 25 45 47 48 27 45 47 51 27 48 47 51 27 47 48 49 27 43 49 48 27 43 49 50 25 48 49 50 25 47 51 52 30 47 51 53 19 52 51 53 33 51 53 54 23 51 53 55 23 54 53 55 24 41 56 57 9 41 56 59 8 57 56 59 9 56 57 58 12 39 59 56 8 39 59 60 9 56 59 60 9 59 60 61 12 # improper dihedrals # NIDA 39 # IB JB KB LB MCB 14 13 15 26 1 14 15 24 25 1 15 14 16 24 1 15 14 26 25 1 15 16 17 19 1 15 24 25 26 1 16 15 24 20 1 16 17 19 20 1 17 16 18 19 1 17 19 20 24 1 19 20 24 15 1 20 19 21 24 1 21 20 22 23 1 24 15 16 17 1 24 15 20 25 1 24 25 26 14 1 26 14 15 24 1 26 14 25 27 1 28 12 14 13 2 28 29 35 13 2 35 10 12 11 2 35 28 36 11 2 42 41 43 45 1 42 43 49 48 1 42 45 47 48 1 43 42 44 49 1 43 42 45 47 1 45 42 43 49 1 45 42 46 47 1 45 47 48 49 1 47 45 48 51 1 47 48 49 43 1 49 43 48 50 1 51 47 52 53 1 53 51 54 55 1 56 40 42 41 2 56 57 59 41 2 59 38 40 39 2 59 56 60 39 2 # dihedrals # NDA 61 # IB JB KB LB MCB 5 1 4 10 20 5 1 4 10 27 4 1 5 6 20 4 1 5 6 27 1 4 10 11 22 1 4 10 11 7 1 5 6 9 20 1 5 6 9 27 5 6 9 38 20 5 6 9 38 27 6 9 38 39 22 6 9 38 39 7 4 10 11 12 8 4 10 11 12 25 4 10 11 35 17 4 10 11 35 34 35 11 12 13 29 10 11 35 28 34 10 11 35 36 17 12 11 35 28 17 12 11 35 36 18 11 12 13 28 29 12 13 14 15 16 12 13 28 29 18 12 13 28 35 17 12 13 28 35 34 14 13 28 29 17 24 20 21 22 14 13 28 29 30 23 13 28 35 11 34 13 28 35 36 17 29 28 35 11 17 29 28 35 36 18 28 29 30 33 20 28 29 30 33 27 29 30 33 34 20 29 30 33 34 27 11 35 36 37 23 9 38 39 40 8 9 38 39 40 25 9 38 39 59 17 9 38 39 59 34 59 39 40 41 29 38 39 59 56 34 38 39 59 60 17 40 39 59 56 17 40 39 59 60 18 39 40 41 56 29 40 41 42 45 16 40 41 56 57 18 40 41 56 59 17 40 41 56 59 34 42 41 56 57 17 45 47 51 53 10 47 51 53 54 14 41 56 57 58 23 41 56 59 39 34 41 56 59 60 17 57 56 59 39 17 57 56 59 60 18 39 59 60 61 23 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb54a7_cof.dat SOL TYPE NDPP # building block (residue, nucleotide, etc.) # RNME NDPP # number of atoms, number of preceding exclusions # NMAT NLIN 62 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 AP 30 31 0.76000 0 6 2 3 4 5 6 10 2 AO1P 2 16 -0.63500 0 3 3 4 5 3 AO2P 2 16 -0.63500 0 2 4 5 4 AO5* 3 16 -0.36000 1 3 5 10 11 5 O3P 3 16 -0.26000 0 4 6 7 8 9 6 NP 30 31 0.76000 0 4 7 8 9 38 7 NO1P 2 16 -0.63500 0 2 8 9 8 NO2P 2 16 -0.63500 0 1 9 9 NO5* 3 16 -0.36000 1 2 38 39 10 AC5* 15 4 0.00000 1 3 11 12 35 11 AC4* 14 3 0.16000 0 5 12 13 28 35 36 12 AO4* 3 16 -0.36000 0 4 13 14 28 35 13 AC1* 14 3 0.20000 1 10 14 15 16 24 25 26 27 28 29 35 14 AN9 9 14 -0.20000 0 9 15 16 17 20 24 25 26 27 28 15 AC4 12 12 0.20000 1 10 16 17 18 19 20 21 24 25 26 27 16 AN3 9 14 -0.54000 0 7 17 18 19 20 24 25 26 17 AC2 12 12 0.44000 0 5 18 19 20 21 24 18 AH2 20 1 0.10000 1 2 19 20 19 AN1 9 14 -0.54000 0 4 20 21 24 25 20 AC6 12 12 0.54000 1 6 21 22 23 24 25 26 21 AN6 7 14 -0.83000 0 4 22 23 24 25 22 AH61 21 1 0.41500 0 2 23 25 23 AH62 21 1 0.41500 1 1 25 24 AC5 12 12 0.00000 1 3 25 26 27 25 AN7 9 14 -0.54000 0 2 26 27 26 AC8 12 12 0.44000 0 1 27 27 AH8 20 1 0.10000 1 0 28 AC2* 14 3 0.15000 0 4 29 30 35 36 29 AO2* 3 16 -0.36000 0 6 30 31 32 33 34 35 30 AP2* 30 31 0.63000 0 4 31 32 33 34 31 AO6* 2 16 -0.63500 0 3 32 33 34 32 AO7* 2 16 -0.63500 0 2 33 34 33 AO8* 3 16 -0.54800 0 1 34 34 AH8* 21 1 0.39800 1 0 35 AC3* 14 3 0.15000 0 2 36 37 36 AO3* 3 16 -0.54800 0 1 37 37 AH3* 21 1 0.39800 1 0 38 NC5* 15 4 0.00000 1 3 39 40 60 39 NC4* 14 3 0.16000 0 5 40 41 57 60 61 40 NO4* 3 16 -0.36000 0 4 41 42 57 60 41 NC1* 14 3 0.20000 1 10 42 43 44 45 46 47 50 57 58 60 42 NN1 9 14 0.10000 0 10 43 44 45 46 47 48 50 51 52 57 43 NC6 12 12 0.20000 0 8 44 45 46 47 48 49 50 51 44 NH6 20 1 0.10000 0 4 45 48 50 51 45 NC2 12 12 0.15000 0 6 46 47 48 49 50 52 46 NH2 20 1 0.10000 0 3 47 48 52 47 NC3 12 12 0.00000 0 7 48 49 50 51 52 53 54 48 NC4 12 12 0.15000 0 4 49 50 51 52 49 NH4 20 1 0.10000 0 3 50 51 52 50 NC5 12 12 0.00000 0 2 51 52 51 NH5 20 1 0.10000 1 0 52 NC7 12 12 0.38000 0 4 53 54 55 56 53 NO7 1 16 -0.38000 1 1 54 54 NN7 7 14 -0.83000 0 2 55 56 55 NH71 21 1 0.41500 0 1 56 56 NH72 21 1 0.41500 1 0 57 NC2* 14 3 0.15000 0 4 58 59 60 61 58 NO2* 3 16 -0.54800 0 2 59 60 59 NH2* 21 1 0.39800 1 0 60 NC3* 14 3 0.15000 0 2 61 62 61 NO3* 3 16 -0.54800 0 1 62 62 NH3* 21 1 0.39800 1 0 # bonds # NB 66 # IB JB MCB 1 2 24 1 3 24 1 4 28 1 5 28 4 10 20 5 6 28 6 7 24 6 8 24 6 9 28 9 38 20 10 11 26 11 12 20 11 35 26 12 13 20 13 14 22 13 28 26 14 15 10 14 26 10 15 16 12 15 24 16 16 17 7 17 18 3 17 19 7 19 20 12 20 21 9 20 24 16 21 22 2 21 23 2 24 25 10 25 26 10 26 27 3 28 29 20 28 35 26 29 30 28 30 31 24 30 32 24 30 33 28 33 34 1 35 36 20 36 37 1 38 39 26 39 40 20 39 60 26 40 41 20 41 42 23 41 57 26 42 43 17 42 45 17 43 44 3 43 50 16 45 46 3 45 47 16 47 48 16 47 52 27 48 49 3 48 50 16 50 51 3 52 53 5 52 54 9 54 55 2 54 56 2 57 58 20 57 60 26 58 59 1 60 61 20 61 62 1 # bond angles # NBA 102 # IB JB KB MCB 2 1 3 29 2 1 4 14 2 1 5 14 3 1 4 14 3 1 5 14 4 1 5 5 1 4 10 26 1 5 6 26 5 6 7 14 5 6 8 14 5 6 9 5 7 6 8 29 7 6 9 14 8 6 9 14 6 9 38 26 4 10 11 9 10 11 12 9 10 11 35 8 12 11 35 9 11 12 13 10 12 13 14 9 12 13 28 9 14 13 28 9 13 14 15 37 13 14 26 37 15 14 26 7 14 15 16 39 14 15 24 7 16 15 24 27 15 16 17 27 16 17 18 25 16 17 19 27 18 17 19 25 17 19 20 27 19 20 21 27 19 20 24 27 21 20 24 27 20 21 22 23 20 21 23 23 22 21 23 24 15 24 20 27 15 24 25 7 20 24 25 39 24 25 26 7 14 26 25 7 14 26 27 36 25 26 27 36 13 28 29 9 13 28 35 8 29 28 35 9 28 29 30 26 29 30 31 14 29 30 32 14 29 30 33 5 31 30 32 29 31 30 33 14 32 30 33 14 30 33 34 12 11 35 28 8 11 35 36 9 28 35 36 9 35 36 37 12 9 38 39 9 38 39 40 9 38 39 60 8 40 39 60 9 39 40 41 10 40 41 42 9 40 41 57 9 42 41 57 8 41 42 43 27 41 42 45 27 43 42 45 27 42 43 44 25 42 43 50 27 44 43 50 25 42 45 46 25 42 45 47 27 46 45 47 25 45 47 48 27 45 47 52 27 48 47 52 27 47 48 49 25 47 48 50 27 49 48 50 25 43 50 48 27 43 50 51 25 48 50 51 25 47 52 53 30 47 52 54 19 53 52 54 33 52 54 55 23 52 54 56 23 55 54 56 24 41 57 58 9 41 57 60 8 58 57 60 9 57 58 59 12 39 60 57 8 39 60 61 9 57 60 61 9 60 61 62 12 # improper dihedrals # NIDA 40 # IB JB KB LB MCB 14 13 15 26 1 14 15 24 25 1 15 14 16 24 1 15 14 26 25 1 15 16 17 19 1 15 24 25 26 1 16 15 24 20 1 16 17 19 20 1 17 16 18 19 1 17 19 20 24 1 19 20 24 15 1 20 19 21 24 1 21 20 22 23 1 24 15 16 17 1 24 15 20 25 1 24 25 26 14 1 26 14 15 24 1 26 14 25 27 1 28 12 14 13 2 28 29 35 13 2 35 10 12 11 2 35 28 36 11 2 42 41 43 45 1 42 43 50 48 1 42 45 47 48 1 43 42 44 50 1 43 42 45 47 1 45 42 43 50 1 45 42 46 47 1 45 47 48 50 1 47 45 48 52 1 47 48 50 43 1 48 47 50 49 1 50 43 48 51 1 52 47 53 54 1 54 52 55 56 1 57 40 42 41 2 57 58 60 41 2 60 38 40 39 2 60 57 61 39 2 # dihedrals # NDA 61 # IB JB KB LB MCB 5 1 4 10 20 5 1 4 10 27 4 1 5 6 20 4 1 5 6 27 1 4 10 11 22 1 4 10 11 7 1 5 6 9 20 1 5 6 9 27 5 6 9 38 20 5 6 9 38 27 6 9 38 39 22 6 9 38 39 7 4 10 11 12 8 4 10 11 12 25 4 10 11 35 17 4 10 11 35 34 35 11 12 13 29 10 11 35 28 34 10 11 35 36 17 12 11 35 28 17 12 11 35 36 18 11 12 13 28 29 12 13 14 15 16 12 13 28 29 18 12 13 28 35 17 12 13 28 35 34 14 13 28 29 17 24 20 21 22 14 13 28 29 30 23 13 28 35 11 34 13 28 35 36 17 29 28 35 11 17 29 28 35 36 18 28 29 30 33 20 28 29 30 33 27 29 30 33 34 20 29 30 33 34 27 11 35 36 37 23 9 38 39 40 8 9 38 39 40 25 9 38 39 60 17 9 38 39 60 34 60 39 40 41 29 38 39 60 57 34 38 39 60 61 17 40 39 60 57 17 40 39 60 61 18 39 40 41 57 29 40 41 42 45 16 40 41 57 58 18 40 41 57 60 17 40 41 57 60 34 42 41 57 58 17 45 47 52 54 10 47 52 54 55 14 41 57 58 59 23 41 57 60 39 34 41 57 60 61 17 58 57 60 39 17 58 57 60 61 18 39 60 61 62 23 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb54a7_cof.dat SOL TYPE NDPHN # building block (residue, nucleotide, etc.) # RNME NDPHN # number of atoms, number of preceding exclusions # NMAT NLIN 64 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 AP 30 31 1.02000 0 7 2 3 4 5 6 7 12 2 AO1P 3 16 -0.54800 0 4 3 4 5 6 3 AH1P 21 1 0.39800 0 0 4 AO2P 1 16 -0.38000 0 2 5 6 5 AO5* 3 16 -0.36000 1 3 6 12 13 6 O3P 3 16 -0.26000 0 4 7 8 10 11 7 NP 30 31 1.02000 0 5 8 9 10 11 41 8 NO1P 3 16 -0.54800 0 3 9 10 11 9 NH1P 21 1 0.39800 0 0 10 NO2P 1 16 -0.38000 0 1 11 11 NO5* 3 16 -0.36000 1 2 41 42 12 AC5* 15 4 0.00000 1 3 13 14 38 13 AC4* 14 3 0.16000 0 5 14 15 30 38 39 14 AO4* 3 16 -0.36000 0 4 15 16 30 38 15 AC1* 14 3 0.20000 1 10 16 17 18 26 27 28 29 30 31 38 16 AN9 9 14 -0.20000 0 9 17 18 19 22 26 27 28 29 30 17 AC4 12 12 0.20000 1 10 18 19 20 21 22 23 26 27 28 29 18 AN3 9 14 -0.36000 0 7 19 20 21 22 26 27 28 19 AC2 12 12 0.26000 0 5 20 21 22 23 26 20 AH2 20 1 0.10000 1 2 21 22 21 AN1 9 14 -0.36000 0 4 22 23 26 27 22 AC6 12 12 0.36000 1 6 23 24 25 26 27 28 23 AN6 7 14 -0.83000 0 4 24 25 26 27 24 AH61 21 1 0.41500 0 1 25 25 AH62 21 1 0.41500 1 0 26 AC5 12 12 0.00000 0 3 27 28 29 27 AN7 9 14 -0.36000 0 2 28 29 28 AC8 12 12 0.26000 0 1 29 29 AH8 20 1 0.10000 1 0 30 AC2* 14 3 0.15000 0 4 31 32 38 39 31 AO2* 3 16 -0.36000 0 5 32 33 34 36 38 32 AP2* 30 31 0.89000 0 5 33 34 35 36 37 33 AO6* 1 16 -0.38000 0 2 34 36 34 AO7* 3 16 -0.54800 0 2 35 36 35 AH7* 21 1 0.39800 0 0 36 AO8* 3 16 -0.54800 0 1 37 37 AH8* 21 1 0.39800 1 0 38 AC3* 14 3 0.15000 0 2 39 40 39 AO3* 3 16 -0.54800 0 1 40 40 AH3* 21 1 0.39800 1 0 41 NC5* 15 4 0.00000 1 3 42 43 62 42 NC4* 14 3 0.16000 0 5 43 44 59 62 63 43 NO4* 3 16 -0.36000 0 4 44 45 59 62 44 NC1* 14 3 0.20000 1 10 45 46 47 48 49 50 52 59 60 62 45 NN1 9 14 -0.20000 0 10 46 47 48 49 50 51 52 53 54 59 46 NC6 12 12 0.10000 0 7 47 48 49 50 51 52 53 47 NH6 20 1 0.10000 1 4 48 51 52 53 48 NC2 12 12 -0.10000 0 5 49 50 51 52 54 49 NH2 20 1 0.10000 1 3 50 51 54 50 NC3 12 12 0.00000 0 6 51 52 53 54 55 56 51 NC4 18 4 0.00000 0 3 52 53 54 52 NC5 12 12 -0.10000 0 2 53 54 53 NH5 20 1 0.10000 1 0 54 NC7 12 12 0.38000 0 4 55 56 57 58 55 NO7 1 16 -0.38000 1 1 56 56 NN7 7 14 -0.83000 0 2 57 58 57 NH71 21 1 0.41500 0 1 58 58 NH72 21 1 0.41500 1 0 59 NC2* 14 3 0.15000 0 4 60 61 62 63 60 NO2* 3 16 -0.54800 0 2 61 62 61 NH2* 21 1 0.39800 1 0 62 NC3* 14 3 0.15000 0 2 63 64 63 NO3* 3 16 -0.54800 0 1 64 64 NH3* 21 1 0.39800 1 0 # bonds # NB 68 # IB JB MCB 1 2 28 1 4 24 1 5 28 1 6 28 2 3 1 5 12 20 6 7 28 7 8 28 7 10 24 7 11 28 8 9 1 11 41 20 12 13 26 13 14 20 13 38 26 14 15 20 15 16 22 15 30 26 16 17 10 16 28 10 17 18 12 17 26 16 18 19 7 19 20 3 19 21 7 21 22 12 22 23 9 22 26 16 23 24 2 23 25 2 26 27 10 27 28 10 28 29 3 30 31 20 30 38 26 31 32 28 32 33 24 32 34 28 32 36 28 34 35 1 36 37 1 38 39 20 39 40 1 41 42 26 42 43 20 42 62 26 43 44 20 44 45 23 44 59 26 45 46 17 45 48 17 46 47 3 46 52 16 48 49 3 48 50 16 50 51 15 50 54 27 51 52 15 52 53 3 54 55 5 54 56 9 56 57 2 56 58 2 59 60 20 59 62 26 60 61 1 62 63 20 63 64 1 # bond angles # NBA 103 # IB JB KB MCB 2 1 4 14 2 1 5 14 2 1 6 14 4 1 5 14 4 1 6 14 5 1 6 14 1 2 3 12 1 5 12 26 1 6 7 26 6 7 8 14 6 7 10 14 6 7 11 14 8 7 10 14 8 7 11 14 10 7 11 14 7 8 9 12 7 11 41 26 5 12 13 9 12 13 14 9 12 13 38 8 14 13 38 9 13 14 15 10 14 15 16 9 14 15 30 9 16 15 30 9 15 16 17 37 15 16 28 37 17 16 28 7 16 17 18 39 16 17 26 7 18 17 26 27 17 18 19 27 18 19 20 25 18 19 21 27 20 19 21 25 19 21 22 27 21 22 23 27 21 22 26 27 23 22 26 27 22 23 24 23 22 23 25 23 24 23 25 24 17 26 22 27 17 26 27 7 22 26 27 39 26 27 28 7 16 28 27 7 16 28 29 36 27 28 29 36 15 30 31 9 15 30 38 8 31 30 38 9 30 31 32 26 31 32 33 14 31 32 34 14 31 32 36 14 33 32 34 14 33 32 36 14 34 32 36 14 32 34 35 12 32 36 37 12 13 38 30 8 13 38 39 9 30 38 39 9 38 39 40 12 11 41 42 9 41 42 43 9 41 42 62 8 43 42 62 9 42 43 44 10 43 44 45 9 43 44 59 9 45 44 59 8 44 45 46 27 44 45 48 27 46 45 48 27 45 46 47 25 45 46 52 27 47 46 52 25 45 48 49 25 45 48 50 27 49 48 50 25 48 50 51 27 48 50 54 27 51 50 54 27 50 51 52 27 46 52 51 27 46 52 53 25 51 52 53 25 50 54 55 30 50 54 56 19 55 54 56 33 54 56 57 23 54 56 58 23 57 56 58 24 44 59 60 9 44 59 62 8 60 59 62 9 59 60 61 12 42 62 59 8 42 62 63 9 59 62 63 9 62 63 64 12 # improper dihedrals # NIDA 39 # IB JB KB LB MCB 15 17 28 16 1 16 17 26 27 1 17 16 18 26 1 17 16 28 27 1 17 18 19 21 1 17 26 27 28 1 18 17 26 22 1 18 19 21 22 1 19 18 21 20 1 19 21 22 26 1 21 22 26 17 1 23 21 26 22 1 23 24 25 22 1 26 17 18 19 1 26 22 27 17 1 26 27 28 16 1 28 16 17 26 1 28 16 27 29 1 30 14 16 15 2 30 31 38 15 2 38 12 14 13 2 38 30 39 13 2 45 46 48 44 1 45 46 52 51 1 45 48 50 51 1 46 45 48 50 1 46 45 52 47 1 48 45 46 52 1 48 45 50 49 1 48 50 51 52 1 50 51 52 46 1 52 46 51 53 1 54 48 51 50 1 54 55 56 50 1 56 57 58 54 1 59 43 45 44 2 59 60 62 44 2 62 41 43 42 2 62 59 63 42 2 # dihedrals # NDA 67 # IB JB KB LB MCB 5 1 2 3 20 5 1 2 3 27 6 1 5 12 20 6 1 5 12 27 5 1 6 7 20 5 1 6 7 27 1 5 12 13 22 1 5 12 13 7 1 6 7 11 20 1 6 7 11 27 11 7 8 9 20 11 7 8 9 27 6 7 11 41 20 6 7 11 41 27 7 11 41 42 22 7 11 41 42 7 5 12 13 14 8 5 12 13 14 25 5 12 13 38 17 5 12 13 38 34 38 13 14 15 29 12 13 38 30 34 12 13 38 39 17 14 13 38 30 17 14 13 38 39 18 13 14 15 30 29 14 15 16 17 16 14 15 30 31 18 14 15 30 38 17 14 15 30 38 34 16 15 30 31 17 26 22 23 24 14 15 30 31 32 23 15 30 38 13 34 15 30 38 39 17 31 30 38 13 17 31 30 38 39 18 30 31 32 36 20 30 31 32 36 27 31 32 34 35 20 31 32 34 35 27 31 32 36 37 20 31 32 36 37 27 13 38 39 40 23 11 41 42 43 8 11 41 42 43 25 11 41 42 62 17 11 41 42 62 34 62 42 43 44 29 41 42 62 59 34 41 42 62 63 17 43 42 62 59 17 43 42 62 63 18 42 43 44 59 29 43 44 45 48 16 43 44 59 60 18 43 44 59 62 17 43 44 59 62 34 45 44 59 60 17 48 50 54 56 10 50 54 56 57 14 44 59 60 61 23 44 59 62 42 34 44 59 62 63 17 60 59 62 42 17 60 59 62 63 18 42 62 63 64 23 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb54a7_cof.dat SOL TYPE HEME # building block (residue, nucleotide, etc.) # RNME HEME # number of atoms, number of preceding exclusions # NMAT NLIN 47 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 FE 26 56 0.40000 0 24 2 3 4 5 6 8 9 10 11 18 20 21 22 23 27 29 30 31 32 36 38 39 40 41 2 NA 9 14 -0.10000 0 19 3 4 5 6 7 8 9 10 11 12 13 18 19 20 23 29 32 38 41 3 NB 9 14 -0.10000 0 18 4 5 8 11 18 19 20 21 22 23 24 25 27 28 29 32 38 41 4 NC 9 14 -0.10000 0 17 5 8 11 20 23 27 28 29 30 31 32 33 34 36 37 38 41 5 ND 9 14 -0.10000 1 16 6 7 8 11 20 23 29 32 36 37 38 39 40 41 42 43 6 CHA 12 12 -0.10000 0 11 7 8 9 10 11 13 38 39 40 41 43 7 HHA 20 1 0.10000 1 4 8 9 40 41 8 C1A 12 12 0.00000 0 8 9 10 11 12 13 18 40 41 9 C2A 12 12 0.00000 0 7 10 11 12 13 14 18 41 10 C3A 12 12 0.00000 0 6 11 12 13 18 19 20 11 C4A 12 12 0.00000 1 6 12 13 18 19 20 21 12 CMA 16 5 0.00000 1 2 13 18 13 CAA 15 4 0.00000 0 2 14 15 14 CBA 15 4 0.00000 1 3 15 16 17 15 CGA 12 12 0.27000 0 2 16 17 16 O1A 2 16 -0.63500 0 1 17 17 O2A 2 16 -0.63500 1 0 18 CHB 12 12 -0.10000 0 6 19 20 21 22 23 24 19 HHB 20 1 0.10000 1 2 20 21 20 C1B 12 12 0.00000 0 6 21 22 23 24 25 27 21 C2B 12 12 0.00000 0 5 22 23 24 25 27 22 C3B 12 12 0.00000 0 7 23 24 25 26 27 28 29 23 C4B 12 12 0.00000 1 6 24 25 27 28 29 30 24 CMB 16 5 0.00000 1 1 25 25 CAB 19 3 0.00000 0 2 26 27 26 CBB 15 4 0.00000 1 0 27 CHC 12 12 -0.10000 0 6 28 29 30 31 32 33 28 HHC 20 1 0.10000 1 2 29 30 29 C1C 12 12 0.00000 0 6 30 31 32 33 34 36 30 C2C 12 12 0.00000 0 5 31 32 33 34 36 31 C3C 12 12 0.00000 0 7 32 33 34 35 36 37 38 32 C4C 12 12 0.00000 1 6 33 34 36 37 38 39 33 CMC 16 5 0.00000 1 1 34 34 CAC 19 3 0.00000 0 2 35 36 35 CBC 15 4 0.00000 1 0 36 CHD 12 12 -0.10000 0 6 37 38 39 40 41 42 37 HHD 20 1 0.10000 1 2 38 39 38 C1D 12 12 0.00000 0 5 39 40 41 42 43 39 C2D 12 12 0.00000 0 4 40 41 42 43 40 C3D 12 12 0.00000 0 4 41 42 43 44 41 C4D 12 12 0.00000 1 2 42 43 42 CMD 16 5 0.00000 1 1 43 43 CAD 15 4 0.00000 0 2 44 45 44 CBD 15 4 0.00000 1 3 45 46 47 45 CGD 12 12 0.27000 0 2 46 47 46 O1D 2 16 -0.63500 0 1 47 47 O2D 2 16 -0.63500 1 0 # bonds # NB 54 # IB JB MCB 1 2 35 1 3 35 1 4 35 1 5 35 2 8 14 2 11 14 3 20 14 3 23 14 4 29 14 4 32 14 5 38 14 5 41 14 6 7 3 6 8 17 6 41 17 8 9 17 9 10 17 9 13 27 10 11 17 10 12 27 11 18 17 13 14 27 14 15 27 15 16 6 15 17 6 18 19 3 18 20 17 20 21 17 21 22 17 21 24 27 22 23 17 22 25 27 23 27 17 25 26 12 27 28 3 27 29 17 29 30 17 30 31 17 30 33 27 31 32 17 31 34 27 32 36 17 34 35 12 36 37 3 36 38 17 38 39 17 39 40 17 39 42 27 40 41 17 40 43 27 43 44 27 44 45 27 45 46 6 45 47 6 # bond angles # NBA 88 # IB JB KB MCB 2 1 3 2 2 1 5 2 3 1 4 2 4 1 5 2 1 2 8 36 1 2 11 36 8 2 11 6 1 3 20 36 1 3 23 36 20 3 23 6 1 4 29 36 1 4 32 36 29 4 32 6 1 5 38 36 1 5 41 36 38 5 41 6 7 6 8 20 7 6 41 20 8 6 41 37 2 8 6 33 2 8 9 15 6 8 9 38 8 9 10 7 8 9 13 37 10 9 13 37 9 10 11 7 9 10 12 37 11 10 12 37 2 11 10 15 2 11 18 33 10 11 18 38 9 13 14 15 13 14 15 15 14 15 16 22 14 15 17 22 16 15 17 38 11 18 19 20 11 18 20 37 19 18 20 20 3 20 18 33 3 20 21 15 18 20 21 38 20 21 22 7 20 21 24 37 22 21 24 37 21 22 23 7 21 22 25 37 23 22 25 37 3 23 22 15 3 23 27 33 22 23 27 38 22 25 26 37 23 27 28 20 23 27 29 37 28 27 29 20 4 29 27 33 4 29 30 15 27 29 30 38 29 30 31 7 29 30 33 37 31 30 33 37 30 31 32 7 30 31 34 37 32 31 34 37 4 32 31 15 4 32 36 33 31 32 36 38 31 34 35 37 32 36 37 20 32 36 38 37 37 36 38 20 5 38 36 33 5 38 39 15 36 38 39 38 38 39 40 7 38 39 42 37 40 39 42 37 39 40 41 7 39 40 43 37 41 40 43 37 5 41 6 33 5 41 40 15 6 41 40 38 40 43 44 15 43 44 45 15 44 45 46 22 44 45 47 22 46 45 47 38 # improper dihedrals # NIDA 46 # IB JB KB LB MCB 1 8 11 2 3 1 20 23 3 3 1 29 32 4 3 1 38 41 5 3 2 8 9 10 1 3 20 21 22 1 4 29 30 31 1 5 38 39 40 1 6 2 9 8 1 6 5 40 41 1 7 8 41 6 1 8 2 11 10 1 8 9 10 11 1 9 8 10 13 1 9 10 11 2 1 10 9 11 12 1 11 2 8 9 1 14 16 17 15 1 18 2 10 11 1 18 3 21 20 1 18 11 20 19 1 20 3 23 22 1 20 21 22 23 1 21 20 22 24 1 21 22 23 3 1 22 21 23 25 1 23 3 20 21 1 27 3 22 23 1 27 4 30 29 1 27 23 29 28 1 29 4 32 31 1 29 30 31 32 1 30 29 31 33 1 30 31 32 4 1 31 30 32 34 1 32 4 29 30 1 36 4 31 32 1 36 5 39 38 1 36 32 38 37 1 38 5 41 40 1 38 39 40 41 1 39 38 40 42 1 39 40 41 5 1 40 39 41 43 1 41 5 38 39 1 44 46 47 45 1 # dihedrals # NDA 16 # IB JB KB LB MCB 41 6 8 2 15 8 6 41 5 15 8 9 13 14 40 2 11 18 20 15 9 13 14 15 34 13 14 15 16 40 11 18 20 3 15 21 22 25 26 9 3 23 27 29 15 23 27 29 4 15 30 31 34 35 9 4 32 36 38 15 32 36 38 5 15 39 40 43 44 40 40 43 44 45 34 43 44 45 46 40 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb54a7_cof.dat SOL TYPE HEMC # building block (residue, nucleotide, etc.) # RNME HEMC # number of atoms, number of preceding exclusions # NMAT NLIN 49 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 FE 26 56 0.40000 0 26 2 3 4 5 6 8 9 10 11 18 20 21 22 23 27 29 30 31 32 36 38 39 40 41 48 49 2 NA 9 14 -0.10000 0 21 3 4 5 6 7 8 9 10 11 12 13 18 19 20 23 29 32 38 41 48 49 3 NB 9 14 -0.10000 0 20 4 5 8 11 18 19 20 21 22 23 24 25 27 28 29 32 38 41 48 49 4 NC 9 14 -0.10000 0 19 5 8 11 20 23 27 28 29 30 31 32 33 34 36 37 38 41 48 49 5 ND 9 14 -0.10000 1 18 6 7 8 11 20 23 29 32 36 37 38 39 40 41 42 43 48 49 6 CHA 12 12 -0.10000 0 11 7 8 9 10 11 13 38 39 40 41 43 7 HHA 20 1 0.10000 1 4 8 9 40 41 8 C1A 12 12 0.00000 0 9 9 10 11 12 13 18 40 41 48 9 C2A 12 12 0.00000 0 7 10 11 12 13 14 18 41 10 C3A 12 12 0.00000 0 6 11 12 13 18 19 20 11 C4A 12 12 0.00000 1 7 12 13 18 19 20 21 48 12 CMA 16 5 0.00000 1 2 13 18 13 CAA 15 4 0.00000 0 2 14 15 14 CBA 15 4 0.00000 1 3 15 16 17 15 CGA 12 12 0.27000 0 2 16 17 16 O1A 2 16 -0.63500 0 1 17 17 O2A 2 16 -0.63500 1 0 18 CHB 12 12 -0.10000 0 6 19 20 21 22 23 24 19 HHB 20 1 0.10000 1 2 20 21 20 C1B 12 12 0.00000 0 7 21 22 23 24 25 27 48 21 C2B 12 12 0.00000 0 5 22 23 24 25 27 22 C3B 12 12 0.00000 0 7 23 24 25 26 27 28 29 23 C4B 12 12 0.00000 1 7 24 25 27 28 29 30 48 24 CMB 16 5 0.00000 1 1 25 25 CAB 19 3 0.00000 0 2 26 27 26 CBB 15 4 0.00000 1 0 27 CHC 12 12 -0.10000 0 6 28 29 30 31 32 33 28 HHC 20 1 0.10000 1 2 29 30 29 C1C 12 12 0.00000 0 7 30 31 32 33 34 36 48 30 C2C 12 12 0.00000 0 5 31 32 33 34 36 31 C3C 12 12 0.00000 0 7 32 33 34 35 36 37 38 32 C4C 12 12 0.00000 1 7 33 34 36 37 38 39 48 33 CMC 16 5 0.00000 1 1 34 34 CAC 19 3 0.00000 0 2 35 36 35 CBC 15 4 0.00000 1 0 36 CHD 12 12 -0.10000 0 6 37 38 39 40 41 42 37 HHD 20 1 0.10000 1 2 38 39 38 C1D 12 12 0.00000 0 6 39 40 41 42 43 48 39 C2D 12 12 0.00000 0 4 40 41 42 43 40 C3D 12 12 0.00000 0 4 41 42 43 44 41 C4D 12 12 0.00000 1 3 42 43 48 42 CMD 16 5 0.00000 1 1 43 43 CAD 15 4 0.00000 0 2 44 45 44 CBD 15 4 0.00000 1 3 45 46 47 45 CGD 12 12 0.27000 0 2 46 47 46 O1D 2 16 -0.63500 0 1 47 47 O2D 2 16 -0.63500 1 0 48 C1O 12 12 0.00000 0 1 49 49 O1C 1 16 0.00000 1 0 # bonds # NB 56 # IB JB MCB 1 2 35 1 3 35 1 4 35 1 5 35 1 48 30 2 8 14 2 11 14 3 20 14 3 23 14 4 29 14 4 32 14 5 38 14 5 41 14 6 7 3 6 8 17 6 41 17 8 9 17 9 10 17 9 13 27 10 11 17 10 12 27 11 18 17 13 14 27 14 15 27 15 16 6 15 17 6 18 19 3 18 20 17 20 21 17 21 22 17 21 24 27 22 23 17 22 25 27 23 27 17 25 26 12 27 28 3 27 29 17 29 30 17 30 31 17 30 33 27 31 32 17 31 34 27 32 36 17 34 35 12 36 37 3 36 38 17 38 39 17 39 40 17 39 42 27 40 41 17 40 43 27 43 44 27 44 45 27 45 46 6 45 47 6 48 49 4 # bond angles # NBA 93 # IB JB KB MCB 2 1 3 2 2 1 5 2 2 1 48 1 3 1 4 2 3 1 48 1 4 1 5 2 4 1 48 1 5 1 48 1 1 2 8 36 1 2 11 36 8 2 11 6 1 3 20 36 1 3 23 36 20 3 23 6 1 4 29 36 1 4 32 36 29 4 32 6 1 5 38 36 1 5 41 36 38 5 41 6 7 6 8 20 7 6 41 20 8 6 41 37 2 8 6 33 2 8 9 15 6 8 9 38 8 9 10 7 8 9 13 37 10 9 13 37 9 10 11 7 9 10 12 37 11 10 12 37 2 11 10 15 2 11 18 33 10 11 18 38 9 13 14 15 13 14 15 15 14 15 16 22 14 15 17 22 16 15 17 38 11 18 19 20 11 18 20 37 19 18 20 20 3 20 18 33 3 20 21 15 18 20 21 38 20 21 22 7 20 21 24 37 22 21 24 37 21 22 23 7 21 22 25 37 23 22 25 37 3 23 22 15 3 23 27 33 22 23 27 38 22 25 26 37 23 27 28 20 23 27 29 37 28 27 29 20 4 29 27 33 4 29 30 15 27 29 30 38 29 30 31 7 29 30 33 37 31 30 33 37 30 31 32 7 30 31 34 37 32 31 34 37 4 32 31 15 4 32 36 33 31 32 36 38 31 34 35 37 32 36 37 20 32 36 38 37 37 36 38 20 5 38 36 33 5 38 39 15 36 38 39 38 38 39 40 7 38 39 42 37 40 39 42 37 39 40 41 7 39 40 43 37 41 40 43 37 5 41 6 33 5 41 40 15 6 41 40 38 40 43 44 15 43 44 45 15 44 45 46 22 44 45 47 22 46 45 47 38 1 48 49 41 # improper dihedrals # NIDA 46 # IB JB KB LB MCB 1 8 11 2 3 1 20 23 3 3 1 29 32 4 3 1 38 41 5 3 2 8 9 10 1 3 20 21 22 1 4 29 30 31 1 5 38 39 40 1 6 2 9 8 1 6 5 40 41 1 7 8 41 6 1 8 2 11 10 1 8 9 10 11 1 9 8 10 13 1 9 10 11 2 1 10 9 11 12 1 11 2 8 9 1 14 16 17 15 1 18 2 10 11 1 18 3 21 20 1 18 11 20 19 1 20 3 23 22 1 20 21 22 23 1 21 20 22 24 1 21 22 23 3 1 22 21 23 25 1 23 3 20 21 1 27 3 22 23 1 27 4 30 29 1 27 23 29 28 1 29 4 32 31 1 29 30 31 32 1 30 29 31 33 1 30 31 32 4 1 31 30 32 34 1 32 4 29 30 1 36 4 31 32 1 36 5 39 38 1 36 32 38 37 1 38 5 41 40 1 38 39 40 41 1 39 38 40 42 1 39 40 41 5 1 40 39 41 43 1 41 5 38 39 1 44 46 47 45 1 # dihedrals # NDA 16 # IB JB KB LB MCB 41 6 8 2 15 8 6 41 5 15 8 9 13 14 40 2 11 18 20 15 9 13 14 15 34 13 14 15 16 40 11 18 20 3 15 21 22 25 26 9 3 23 27 29 15 23 27 29 4 15 30 31 34 35 9 4 32 36 38 15 32 36 38 5 15 39 40 43 44 40 40 43 44 45 34 43 44 45 46 40 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb54a7_cof.dat SOL TYPE CYT* # building block (residue, nucleotide, etc.) # RNME CYT* # number of atoms, number of preceding exclusions # NMAT NLIN 37 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C4* 14 3 0.16000 0 7 2 3 16 19 20 24 25 2 O4* 3 16 -0.36000 0 5 3 4 16 19 25 3 C1* 14 3 0.20000 1 10 4 5 6 7 8 9 14 16 17 19 4 N1 9 14 -0.20000 0 9 5 6 7 8 9 10 14 15 16 5 C6 12 12 0.10000 0 8 6 7 8 9 10 11 14 15 6 HC6 20 1 0.10000 1 4 7 10 14 15 7 C2 12 12 0.38000 0 5 8 9 10 11 14 8 O2 1 16 -0.38000 1 2 9 10 9 N3 9 14 -0.36000 0 4 10 11 14 15 10 C4 12 12 0.36000 1 5 11 12 13 14 15 11 N4 7 14 -0.83000 0 4 12 13 14 15 12 H41 21 1 0.41500 0 1 13 13 H42 21 1 0.41500 1 0 14 C5 12 12 -0.10000 0 1 15 15 HC5 20 1 0.10000 1 0 16 C2* 14 3 0.15000 0 4 17 18 19 20 17 O2* 3 16 -0.54800 0 2 18 19 18 H2* 21 1 0.39800 1 0 19 C3* 14 3 0.00000 1 3 20 21 25 20 O3* 3 16 -0.36000 0 4 21 22 26 29 21 SI1 30 28 0.54000 0 8 22 23 26 27 28 29 30 31 22 OSI 3 16 -0.36000 0 6 23 24 26 29 32 35 23 SI2 30 28 0.54000 0 8 24 25 32 33 34 35 36 37 24 O5* 3 16 -0.36000 1 3 25 32 35 25 C5* 18 4 0.00000 1 0 26 C11 14 3 0.00000 0 3 27 28 29 27 C111 16 5 0.00000 0 1 28 28 C112 16 5 0.00000 1 0 29 C12 14 3 0.00000 0 2 30 31 30 C121 16 5 0.00000 0 1 31 31 C122 16 5 0.00000 1 0 32 C21 14 3 0.00000 0 3 33 34 35 33 C211 16 5 0.00000 0 1 34 34 C212 16 5 0.00000 1 0 35 C22 14 3 0.00000 0 2 36 37 36 C221 16 5 0.00000 0 1 37 37 C222 16 5 0.00000 1 0 # bonds # NB 39 # IB JB MCB 1 2 20 1 19 26 1 25 26 2 3 20 3 4 23 3 16 26 4 5 17 4 7 17 5 6 3 5 14 16 7 8 5 7 9 12 9 10 12 10 11 9 10 14 16 11 12 2 11 13 2 14 15 3 16 17 20 16 19 26 17 18 1 19 20 20 20 21 29 21 22 29 21 26 33 21 29 33 22 23 29 23 24 29 23 32 33 23 35 33 24 25 20 26 27 27 26 28 27 29 30 27 29 31 27 32 33 27 32 34 27 35 36 27 35 37 27 # bond angles # NBA 61 # IB JB KB MCB 2 1 19 9 2 1 25 9 19 1 25 8 1 2 3 10 2 3 4 9 2 3 16 9 4 3 16 8 3 4 5 27 3 4 7 27 5 4 7 27 4 5 6 25 4 5 14 27 6 5 14 25 4 7 8 27 4 7 9 27 8 7 9 27 7 9 10 27 9 10 11 27 9 10 14 27 11 10 14 27 10 11 12 23 10 11 13 23 12 11 13 24 5 14 10 27 5 14 15 25 10 14 15 25 3 16 17 9 3 16 19 8 17 16 19 9 16 17 18 12 1 19 16 8 1 19 20 9 16 19 20 9 19 20 21 26 20 21 22 12 20 21 26 12 20 21 29 12 22 21 26 12 22 21 29 12 26 21 29 12 21 22 23 40 22 23 24 12 22 23 32 12 22 23 35 12 24 23 32 12 24 23 35 12 32 23 35 12 23 24 25 26 1 25 24 9 21 26 27 13 21 26 28 13 27 26 28 15 21 29 30 13 21 29 31 13 30 29 31 15 23 32 33 13 23 32 34 13 33 32 34 15 23 35 36 13 23 35 37 13 36 35 37 15 # improper dihedrals # NIDA 20 # IB JB KB LB MCB 1 2 25 19 2 4 5 7 3 1 4 5 14 10 1 4 7 9 10 1 5 4 7 9 1 5 4 14 6 1 7 4 5 14 1 7 9 10 14 1 8 4 9 7 1 9 10 14 5 1 10 9 14 11 1 11 12 13 10 1 14 5 10 15 1 16 2 4 3 2 16 17 19 3 2 19 16 20 1 2 21 27 28 26 2 21 30 31 29 2 23 33 34 32 2 23 36 37 35 2 # dihedrals # NDA 32 # IB JB KB LB MCB 19 1 2 3 29 2 1 19 16 17 2 1 19 20 18 25 1 19 16 34 25 1 19 20 17 2 1 25 24 8 2 1 25 24 25 19 1 25 24 17 19 1 25 24 34 1 2 3 16 29 2 3 4 7 16 2 3 16 17 18 2 3 16 19 17 2 3 16 19 34 4 3 16 17 17 9 10 11 12 14 3 16 17 18 23 3 16 19 1 34 3 16 19 20 17 17 16 19 1 17 17 16 19 20 18 1 19 20 21 29 19 20 21 22 29 20 21 22 23 29 20 21 26 27 34 20 21 29 30 34 21 22 23 24 29 22 23 24 25 29 24 23 32 33 34 24 23 35 36 34 23 24 25 1 7 23 24 25 1 22 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb54a7_cof.dat SOL TYPE MTXH # building block (residue, nucleotide, etc.) # RNME MTXH # number of atoms, number of preceding exclusions # NMAT NLIN 44 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 N1 9 14 -0.28000 0 10 2 3 4 7 8 12 13 15 17 18 2 HA1 21 1 0.28000 0 6 3 4 7 12 17 18 3 C2 12 12 0.00000 1 9 4 5 6 7 8 9 12 17 18 4 NA2 7 14 -0.83000 0 5 5 6 7 8 18 5 HA21 21 1 0.41500 0 1 6 6 HA22 21 1 0.41500 1 0 7 N3 9 14 -0.36000 0 5 8 9 12 13 18 8 C4 12 12 0.36000 1 8 9 10 11 12 13 14 17 18 9 NA4 7 14 -0.83000 0 5 10 11 12 13 18 10 HA41 21 1 0.41500 0 2 11 13 11 HA42 21 1 0.41500 1 1 13 12 C4A 12 12 0.00000 0 6 13 14 15 17 18 19 13 N5 9 14 -0.36000 0 6 14 15 16 17 18 19 14 C6 12 12 0.36000 1 6 15 16 17 18 19 20 15 C7 12 12 0.26000 0 4 16 17 18 19 16 HC7 20 1 0.10000 0 3 17 18 19 17 N8 9 14 -0.36000 0 2 18 19 18 C8A 12 12 0.00000 1 0 19 C9 15 4 0.00000 0 3 20 21 22 20 N10 11 14 0.00000 0 8 21 22 23 24 25 26 27 29 21 CM10 16 5 0.00000 1 1 22 22 C14 12 12 0.00000 1 9 23 24 25 26 27 28 29 30 31 23 C13 12 12 -0.10000 0 8 24 25 26 27 28 29 31 32 24 HC13 20 1 0.10000 1 4 25 27 28 31 25 C15 12 12 -0.10000 0 6 26 27 29 30 31 32 26 HC15 20 1 0.10000 1 3 29 30 31 27 C12 12 12 -0.10000 0 5 28 29 30 31 32 28 HC12 20 1 0.10000 1 3 29 31 32 29 C16 12 12 -0.10000 0 3 30 31 32 30 HC16 20 1 0.10000 1 2 31 32 31 C11 12 12 0.00000 1 3 32 33 34 32 C 12 12 0.38000 0 4 33 34 35 36 33 O 1 16 -0.38000 1 1 34 34 N 6 14 -0.28000 0 4 35 36 37 42 35 H 21 1 0.28000 1 1 36 36 CA 14 3 0.00000 0 5 37 38 42 43 44 37 CB 15 4 0.00000 0 3 38 39 42 38 CG 15 4 0.00000 1 3 39 40 41 39 CD 12 12 0.27000 0 2 40 41 40 OE1 2 16 -0.63500 0 1 41 41 OE2 2 16 -0.63500 1 0 42 CT 12 12 0.27000 0 2 43 44 43 O1 2 16 -0.63500 0 1 44 44 O2 2 16 -0.63500 1 0 # bonds # NB 46 # IB JB MCB 1 2 2 1 3 17 1 18 17 3 4 9 3 7 12 4 5 2 4 6 2 7 8 12 8 9 9 8 12 16 9 10 2 9 11 2 12 13 12 12 18 16 13 14 12 14 15 16 14 19 27 15 16 3 15 17 7 17 18 12 19 20 21 20 21 21 20 22 11 22 23 16 22 25 16 23 24 3 23 27 16 25 26 3 25 29 16 27 28 3 27 31 16 29 30 3 29 31 16 31 32 27 32 33 5 32 34 10 34 35 2 34 36 21 36 37 27 36 42 27 37 38 27 38 39 27 39 40 6 39 41 6 42 43 6 42 44 6 # bond angles # NBA 69 # IB JB KB MCB 2 1 3 25 2 1 18 25 3 1 18 27 1 3 4 27 1 3 7 27 4 3 7 27 3 4 5 23 3 4 6 23 5 4 6 24 3 7 8 27 7 8 9 27 7 8 12 27 9 8 12 27 8 9 10 23 8 9 11 23 10 9 11 24 8 12 13 27 8 12 18 27 13 12 18 27 12 13 14 27 13 14 15 27 13 14 19 27 15 14 19 27 14 15 16 25 14 15 17 27 16 15 17 25 15 17 18 27 1 18 12 27 1 18 17 27 12 18 17 27 14 19 20 15 19 20 21 20 19 20 22 33 21 20 22 23 20 22 23 27 20 22 25 27 23 22 25 27 22 23 24 25 22 23 27 27 24 23 27 25 22 25 26 25 22 25 29 27 26 25 29 25 23 27 28 25 23 27 31 27 28 27 31 25 25 29 30 25 25 29 31 27 30 29 31 25 27 31 29 27 27 31 32 27 29 31 32 27 31 32 33 30 31 32 34 19 33 32 34 33 32 34 35 32 32 34 36 31 35 34 36 18 34 36 37 13 34 36 42 13 37 36 42 13 36 37 38 15 37 38 39 15 38 39 40 22 38 39 41 22 40 39 41 38 36 42 43 22 36 42 44 22 43 42 44 38 # improper dihedrals # NIDA 39 # IB JB KB LB MCB 1 3 7 8 1 1 3 18 2 1 3 1 7 4 1 3 1 18 12 1 3 7 8 12 1 4 5 6 3 1 7 8 12 18 1 8 7 12 9 1 8 12 18 1 1 9 10 11 8 1 12 8 13 18 1 12 13 14 15 1 13 12 18 17 1 13 14 15 17 1 14 13 15 19 1 14 15 17 18 1 15 14 17 16 1 15 17 18 12 1 18 1 3 7 1 18 1 17 12 1 18 12 13 14 1 20 19 22 21 1 22 23 25 20 1 22 23 27 31 1 22 25 29 31 1 23 22 25 29 1 23 22 27 24 1 23 27 31 29 1 25 22 23 27 1 25 22 29 26 1 25 29 31 27 1 27 23 31 28 1 29 25 31 30 1 31 27 29 32 1 32 31 34 33 1 34 32 36 35 1 36 34 42 37 2 39 40 41 38 1 42 36 44 43 1 # dihedrals # NDA 12 # IB JB KB LB MCB 1 3 4 5 14 12 8 9 10 14 13 14 19 20 40 14 19 20 22 39 19 20 22 23 14 27 31 32 34 10 31 32 34 36 14 32 34 36 42 39 34 36 37 38 34 34 36 42 43 40 36 37 38 39 34 37 38 39 40 40 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb54a7_cof.dat SOL TYPE FOL # building block (residue, nucleotide, etc.) # RNME FOL # number of atoms, number of preceding exclusions # NMAT NLIN 42 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 N1 9 14 -0.36000 0 10 2 3 6 7 8 10 11 13 15 16 2 C2 12 12 0.36000 1 10 3 4 5 6 7 8 9 10 15 16 3 NA2 7 14 -0.83000 0 6 4 5 6 7 8 16 4 HA21 21 1 0.41500 0 1 5 5 HA22 21 1 0.41500 1 0 6 N3 9 14 -0.28000 0 6 7 8 9 10 11 16 7 HA3 21 1 0.28000 1 3 8 9 10 8 C4 12 12 0.38000 0 6 9 10 11 12 15 16 9 OA4 1 16 -0.38000 1 3 10 11 16 10 C4A 12 12 0.00000 0 6 11 12 13 15 16 17 11 N5 9 14 -0.36000 0 6 12 13 14 15 16 17 12 C6 12 12 0.36000 1 6 13 14 15 16 17 18 13 C7 12 12 0.26000 0 4 14 15 16 17 14 HC7 20 1 0.10000 0 3 15 16 17 15 N8 9 14 -0.36000 0 2 16 17 16 C8A 12 12 0.00000 1 0 17 C9 15 4 0.00000 0 3 18 19 20 18 N10 11 14 -0.28000 0 8 19 20 21 22 23 24 25 27 19 H10 21 1 0.28000 1 1 20 20 C14 12 12 0.00000 1 9 21 22 23 24 25 26 27 28 29 21 C13 12 12 -0.10000 0 8 22 23 24 25 26 27 29 30 22 HC13 20 1 0.10000 1 4 23 25 26 29 23 C15 12 12 -0.10000 0 6 24 25 27 28 29 30 24 HC15 20 1 0.10000 1 3 27 28 29 25 C12 12 12 -0.10000 0 5 26 27 28 29 30 26 HC12 20 1 0.10000 1 3 27 29 30 27 C16 12 12 -0.10000 0 3 28 29 30 28 HC16 20 1 0.10000 1 2 29 30 29 C11 12 12 0.00000 1 3 30 31 32 30 C 12 12 0.38000 0 4 31 32 33 34 31 O 1 16 -0.38000 1 1 32 32 N 6 14 -0.28000 0 4 33 34 35 40 33 H 21 1 0.28000 1 1 34 34 CA 14 3 0.00000 0 5 35 36 40 41 42 35 CB 15 4 0.00000 0 3 36 37 40 36 CG 15 4 0.00000 1 3 37 38 39 37 CD 12 12 0.27000 0 2 38 39 38 OE1 2 16 -0.63500 0 1 39 39 OE2 2 16 -0.63500 1 0 40 CT 12 12 0.27000 0 2 41 42 41 O1 2 16 -0.63500 0 1 42 42 O2 2 16 -0.63500 1 0 # bonds # NB 44 # IB JB MCB 1 2 12 1 16 12 2 3 9 2 6 17 3 4 2 3 5 2 6 7 2 6 8 17 8 9 5 8 10 16 10 11 12 10 16 16 11 12 12 12 13 16 12 17 27 13 14 3 13 15 7 15 16 12 17 18 21 18 19 2 18 20 11 20 21 16 20 23 16 21 22 3 21 25 16 23 24 3 23 27 16 25 26 3 25 29 16 27 28 3 27 29 16 29 30 27 30 31 5 30 32 10 32 33 2 32 34 21 34 35 27 34 40 27 35 36 27 36 37 27 37 38 6 37 39 6 40 41 6 40 42 6 # bond angles # NBA 66 # IB JB KB MCB 2 1 16 27 1 2 3 27 1 2 6 27 3 2 6 27 2 3 4 23 2 3 5 23 4 3 5 24 2 6 7 25 2 6 8 27 7 6 8 25 6 8 9 27 6 8 10 27 9 8 10 27 8 10 11 27 8 10 16 27 11 10 16 27 10 11 12 27 11 12 13 27 11 12 17 27 13 12 17 27 12 13 14 25 12 13 15 27 14 13 15 25 13 15 16 27 1 16 10 27 1 16 15 27 10 16 15 27 12 17 18 15 17 18 19 20 17 18 20 33 19 18 20 23 18 20 21 27 18 20 23 27 21 20 23 27 20 21 22 25 20 21 25 27 22 21 25 25 20 23 24 25 20 23 27 27 24 23 27 25 21 25 26 25 21 25 29 27 26 25 29 25 23 27 28 25 23 27 29 27 28 27 29 25 25 29 27 27 25 29 30 27 27 29 30 27 29 30 31 30 29 30 32 19 31 30 32 33 30 32 33 32 30 32 34 31 33 32 34 18 32 34 35 13 32 34 40 13 35 34 40 13 34 35 36 15 35 36 37 15 36 37 38 22 36 37 39 22 38 37 39 38 34 40 41 22 34 40 42 22 41 40 42 38 # improper dihedrals # NIDA 38 # IB JB KB LB MCB 1 2 6 8 1 2 1 6 3 1 2 1 16 10 1 2 6 8 10 1 3 4 5 2 1 6 2 8 7 1 6 8 10 16 1 8 6 10 9 1 8 10 16 1 1 10 8 11 16 1 10 11 12 13 1 11 10 16 15 1 11 12 13 15 1 12 11 13 17 1 12 13 15 16 1 13 12 15 14 1 13 15 16 10 1 16 1 2 6 1 16 1 15 10 1 16 10 11 12 1 18 17 20 19 1 20 21 23 18 1 20 21 25 29 1 20 23 27 29 1 21 20 23 27 1 21 20 25 22 1 21 25 29 27 1 23 20 21 25 1 23 20 27 24 1 23 27 29 25 1 25 21 29 26 1 27 23 29 28 1 29 25 27 30 1 30 29 32 31 1 32 30 34 33 1 34 32 40 35 2 37 38 39 36 1 40 34 42 41 1 # dihedrals # NDA 11 # IB JB KB LB MCB 1 2 3 4 14 11 12 17 18 40 12 17 18 20 39 17 18 20 21 14 25 29 30 32 10 29 30 32 34 14 30 32 34 40 39 32 34 35 36 34 32 34 40 41 40 34 35 36 37 34 35 36 37 38 40 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb54a7_cof.dat SOL TYPE DHF # building block (residue, nucleotide, etc.) # RNME DHF # number of atoms, number of preceding exclusions # NMAT NLIN 42 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 N1 9 14 -0.36000 0 11 2 3 6 7 8 10 11 13 14 15 16 2 C2 12 12 0.36000 1 10 3 4 5 6 7 8 9 10 14 16 3 NA2 7 14 -0.83000 0 6 4 5 6 7 8 16 4 HA21 21 1 0.41500 0 1 5 5 HA22 21 1 0.41500 1 0 6 N3 9 14 -0.28000 0 6 7 8 9 10 11 16 7 HA3 21 1 0.28000 1 3 8 9 10 8 C4 12 12 0.38000 0 6 9 10 11 12 14 16 9 OA4 1 16 -0.38000 1 3 10 11 16 10 C4A 12 12 0.00000 0 7 11 12 13 14 15 16 17 11 N5 9 14 -0.36000 0 5 12 13 14 16 17 12 C6 12 12 0.36000 1 6 13 14 15 16 17 18 13 C7 18 4 0.00000 0 4 14 15 16 17 14 N8 9 14 -0.28000 0 3 15 16 17 15 HA8 21 1 0.28000 0 1 16 16 C8A 12 12 0.00000 1 0 17 C9 15 4 0.00000 0 3 18 19 20 18 N10 11 14 -0.28000 0 8 19 20 21 22 23 24 25 27 19 H10 21 1 0.28000 1 1 20 20 C14 12 12 0.00000 1 9 21 22 23 24 25 26 27 28 29 21 C13 12 12 -0.10000 0 8 22 23 24 25 26 27 29 30 22 HC13 20 1 0.10000 1 4 23 25 26 29 23 C15 12 12 -0.10000 0 6 24 25 27 28 29 30 24 HC15 20 1 0.10000 1 3 27 28 29 25 C12 12 12 -0.10000 0 5 26 27 28 29 30 26 HC12 20 1 0.10000 1 3 27 29 30 27 C16 12 12 -0.10000 0 3 28 29 30 28 HC16 20 1 0.10000 1 2 29 30 29 C11 12 12 0.00000 1 3 30 31 32 30 C 12 12 0.38000 0 4 31 32 33 34 31 O 1 16 -0.38000 1 1 32 32 N 6 14 -0.28000 0 4 33 34 35 40 33 H 21 1 0.28000 1 1 34 34 CA 14 3 0.00000 0 5 35 36 40 41 42 35 CB 15 4 0.00000 0 3 36 37 40 36 CG 15 4 0.00000 1 3 37 38 39 37 CD 12 12 0.27000 0 2 38 39 38 OE1 2 16 -0.63500 0 1 39 39 OE2 2 16 -0.63500 1 0 40 CT 12 12 0.27000 0 2 41 42 41 O1 2 16 -0.63500 0 1 42 42 O2 2 16 -0.63500 1 0 # bonds # NB 44 # IB JB MCB 1 2 12 1 16 12 2 3 9 2 6 17 3 4 2 3 5 2 6 7 2 6 8 17 8 9 5 8 10 16 10 11 12 10 16 16 11 12 12 12 13 15 12 17 27 13 14 17 14 15 2 14 16 17 17 18 21 18 19 2 18 20 11 20 21 16 20 23 16 21 22 3 21 25 16 23 24 3 23 27 16 25 26 3 25 29 16 27 28 3 27 29 16 29 30 27 30 31 5 30 32 10 32 33 2 32 34 21 34 35 27 34 40 27 35 36 27 36 37 27 37 38 6 37 39 6 40 41 6 40 42 6 # bond angles # NBA 66 # IB JB KB MCB 2 1 16 27 1 2 3 27 1 2 6 27 3 2 6 27 2 3 4 23 2 3 5 23 4 3 5 24 2 6 7 25 2 6 8 27 7 6 8 25 6 8 9 27 6 8 10 27 9 8 10 27 8 10 11 27 8 10 16 27 11 10 16 27 10 11 12 27 11 12 13 27 11 12 17 27 13 12 17 27 12 13 14 27 13 14 15 25 13 14 16 27 15 14 16 25 1 16 10 27 1 16 14 27 10 16 14 27 12 17 18 15 17 18 19 20 17 18 20 33 19 18 20 23 18 20 21 27 18 20 23 27 21 20 23 27 20 21 22 25 20 21 25 27 22 21 25 25 20 23 24 25 20 23 27 27 24 23 27 25 21 25 26 25 21 25 29 27 26 25 29 25 23 27 28 25 23 27 29 27 28 27 29 25 25 29 27 27 25 29 30 27 27 29 30 27 29 30 31 30 29 30 32 19 31 30 32 33 30 32 33 32 30 32 34 31 33 32 34 18 32 34 35 13 32 34 40 13 35 34 40 13 34 35 36 15 35 36 37 15 36 37 38 22 36 37 39 22 38 37 39 38 34 40 41 22 34 40 42 22 41 40 42 38 # improper dihedrals # NIDA 38 # IB JB KB LB MCB 1 2 6 8 1 2 1 6 3 1 2 1 16 10 1 2 6 8 10 1 3 4 5 2 1 6 2 8 7 1 6 8 10 16 1 8 6 10 9 1 8 10 16 1 1 10 8 11 16 1 10 11 12 13 1 11 10 16 14 1 11 12 13 14 1 12 11 13 17 1 12 13 14 16 1 13 14 16 10 1 14 13 16 15 1 16 1 2 6 1 16 1 14 10 1 16 10 11 12 1 18 17 20 19 1 20 21 23 18 1 20 21 25 29 1 20 23 27 29 1 21 20 23 27 1 21 20 25 22 1 21 25 29 27 1 23 20 21 25 1 23 20 27 24 1 23 27 29 25 1 25 21 29 26 1 27 23 29 28 1 29 25 27 30 1 30 29 32 31 1 32 30 34 33 1 34 32 40 35 2 37 38 39 36 1 40 34 42 41 1 # dihedrals # NDA 11 # IB JB KB LB MCB 1 2 3 4 14 11 12 17 18 40 12 17 18 20 39 17 18 20 21 14 25 29 30 32 10 29 30 32 34 14 30 32 34 40 39 32 34 35 36 34 32 34 40 41 40 34 35 36 37 34 35 36 37 38 40 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb54a7_cof.dat SOL TYPE THF # building block (residue, nucleotide, etc.) # RNME THF # number of atoms, number of preceding exclusions # NMAT NLIN 43 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 N1 9 14 -0.36000 0 9 2 3 6 7 8 10 11 15 17 2 C2 12 12 0.36000 1 10 3 4 5 6 7 8 9 10 15 17 3 NA2 7 14 -0.83000 0 6 4 5 6 7 8 17 4 HA21 21 1 0.41500 0 1 5 5 HA22 21 1 0.41500 1 0 6 N3 9 14 -0.28000 0 6 7 8 9 10 11 17 7 HA3 21 1 0.28000 1 3 8 9 10 8 C4 12 12 0.38000 0 5 9 10 11 15 17 9 OA4 1 16 -0.38000 1 3 10 11 17 10 C4A 12 12 0.00000 0 5 11 12 13 15 17 11 N5 9 14 -0.28000 0 6 12 13 14 15 17 18 12 HA5 21 1 0.28000 0 1 13 13 C6 14 3 0.00000 1 4 14 15 18 19 14 C7 18 4 0.00000 0 4 15 16 17 18 15 N8 9 14 -0.28000 0 2 16 17 16 HA8 21 1 0.28000 0 1 17 17 C8A 12 12 0.00000 1 0 18 C9 15 4 0.00000 0 3 19 20 21 19 N10 11 14 -0.28000 0 8 20 21 22 23 24 25 26 28 20 H10 21 1 0.28000 1 1 21 21 C14 12 12 0.00000 1 9 22 23 24 25 26 27 28 29 30 22 C13 12 12 -0.10000 0 8 23 24 25 26 27 28 30 31 23 HC13 20 1 0.10000 1 4 24 26 27 30 24 C15 12 12 -0.10000 0 6 25 26 28 29 30 31 25 HC15 20 1 0.10000 1 3 28 29 30 26 C12 12 12 -0.10000 0 5 27 28 29 30 31 27 HC12 20 1 0.10000 1 3 28 30 31 28 C16 12 12 -0.10000 0 3 29 30 31 29 HC16 20 1 0.10000 1 2 30 31 30 C11 12 12 0.00000 1 3 31 32 33 31 C 12 12 0.38000 0 4 32 33 34 35 32 O 1 16 -0.38000 1 1 33 33 N 6 14 -0.28000 0 4 34 35 36 41 34 H 21 1 0.28000 1 1 35 35 CA 14 3 0.00000 0 5 36 37 41 42 43 36 CB 15 4 0.00000 0 3 37 38 41 37 CG 15 4 0.00000 1 3 38 39 40 38 CD 12 12 0.27000 0 2 39 40 39 OE1 2 16 -0.63500 0 1 40 40 OE2 2 16 -0.63500 1 0 41 CT 12 12 0.27000 0 2 42 43 42 O1 2 16 -0.63500 0 1 43 43 O2 2 16 -0.63500 1 0 # bonds # NB 45 # IB JB MCB 1 2 12 1 17 12 2 3 9 2 6 17 3 4 2 3 5 2 6 7 2 6 8 17 8 9 5 8 10 16 10 11 17 10 17 16 11 12 2 11 13 23 13 14 26 13 18 27 14 15 23 15 16 2 15 17 17 18 19 21 19 20 2 19 21 11 21 22 16 21 24 16 22 23 3 22 26 16 24 25 3 24 28 16 26 27 3 26 30 16 28 29 3 28 30 16 30 31 27 31 32 5 31 33 10 33 34 2 33 35 21 35 36 27 35 41 27 36 37 27 37 38 27 38 39 6 38 40 6 41 42 6 41 43 6 # bond angles # NBA 68 # IB JB KB MCB 2 1 17 27 1 2 3 27 1 2 6 27 3 2 6 27 2 3 4 23 2 3 5 23 4 3 5 24 2 6 7 25 2 6 8 27 7 6 8 25 6 8 9 27 6 8 10 27 9 8 10 27 8 10 11 27 8 10 17 27 11 10 17 27 10 11 12 25 10 11 13 27 12 11 13 25 11 13 14 8 11 13 18 8 14 13 18 8 13 14 15 8 14 15 16 25 14 15 17 27 16 15 17 25 1 17 10 27 1 17 15 27 10 17 15 27 13 18 19 15 18 19 20 20 18 19 21 33 20 19 21 23 19 21 22 27 19 21 24 27 22 21 24 27 21 22 23 25 21 22 26 27 23 22 26 25 21 24 25 25 21 24 28 27 25 24 28 25 22 26 27 25 22 26 30 27 27 26 30 25 24 28 29 25 24 28 30 27 29 28 30 25 26 30 28 27 26 30 31 27 28 30 31 27 30 31 32 30 30 31 33 19 32 31 33 33 31 33 34 32 31 33 35 31 34 33 35 18 33 35 36 13 33 35 41 13 36 35 41 13 35 36 37 15 36 37 38 15 37 38 39 22 37 38 40 22 39 38 40 38 35 41 42 22 35 41 43 22 42 41 43 38 # improper dihedrals # NIDA 39 # IB JB KB LB MCB 1 2 6 8 1 2 1 6 3 1 2 1 17 10 1 2 6 8 10 1 3 4 5 2 1 6 2 8 7 1 6 8 10 17 1 8 6 10 9 1 8 10 17 1 1 10 8 11 17 1 10 11 13 14 1 11 10 13 12 1 11 10 17 15 1 11 13 14 15 1 13 11 14 18 2 13 14 15 17 1 14 15 17 10 1 15 14 17 16 1 17 1 2 6 1 17 1 15 10 1 17 10 11 13 1 19 18 21 20 1 21 22 24 19 1 21 22 26 30 1 21 24 28 30 1 22 21 24 28 1 22 21 26 23 1 22 26 30 28 1 24 21 22 26 1 24 21 28 25 1 24 28 30 26 1 26 22 30 27 1 28 24 30 29 1 30 26 28 31 1 31 30 33 32 1 33 31 35 34 1 35 33 41 36 2 38 39 40 37 1 41 35 43 42 1 # dihedrals # NDA 11 # IB JB KB LB MCB 1 2 3 4 14 11 13 18 19 40 13 18 19 21 39 18 19 21 22 14 26 30 31 33 10 30 31 33 35 14 31 33 35 41 39 33 35 36 37 34 33 35 41 42 40 35 36 37 38 34 36 37 38 39 40 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb54a7_cof.dat SOL TYPE TMP # building block (residue, nucleotide, etc.) # RNME TMP # number of atoms, number of preceding exclusions # NMAT NLIN 28 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 N1 9 14 -0.36000 0 8 2 3 6 7 11 12 13 14 2 C2 12 12 0.36000 1 9 3 4 5 6 7 8 11 12 13 3 NA2 7 14 -0.83000 0 5 4 5 6 7 12 4 HA21 21 1 0.41500 0 1 5 5 HA22 21 1 0.41500 1 0 6 N3 9 14 -0.36000 0 5 7 8 11 12 14 7 C4 12 12 0.36000 1 7 8 9 10 11 12 13 14 8 NA4 7 14 -0.83000 0 5 9 10 11 12 14 9 HA41 21 1 0.41500 0 1 10 10 HA42 21 1 0.41500 1 0 11 C5 12 12 0.00000 0 4 12 13 14 15 12 C6 12 12 -0.10000 0 2 13 14 13 HC6 20 1 0.10000 1 1 14 14 C7 15 4 0.00000 1 7 15 16 17 18 19 20 23 15 C11 12 12 0.00000 1 9 16 17 18 19 20 21 23 24 26 16 C12 12 12 -0.10000 0 8 17 18 19 20 21 23 26 27 17 HC12 20 1 0.10000 1 4 18 20 21 26 18 C16 12 12 -0.10000 0 6 19 20 23 24 26 27 19 HC16 20 1 0.10000 1 3 23 24 26 20 C13 12 12 0.18000 0 6 21 22 23 24 26 27 21 O13 3 16 -0.36000 0 4 22 23 26 27 22 CM13 16 5 0.18000 1 0 23 C15 12 12 0.18000 0 4 24 25 26 27 24 O15 3 16 -0.36000 0 3 25 26 27 25 CM15 16 5 0.18000 1 0 26 C14 12 12 0.18000 0 2 27 28 27 O14 3 16 -0.36000 0 1 28 28 CM14 16 5 0.18000 1 0 # bonds # NB 29 # IB JB MCB 1 2 12 1 12 7 2 3 9 2 6 12 3 4 2 3 5 2 6 7 12 7 8 9 7 11 16 8 9 2 8 10 2 11 12 16 11 14 27 12 13 3 14 15 27 15 16 16 15 18 16 16 17 3 16 20 16 18 19 3 18 23 16 20 21 13 20 26 16 21 22 18 23 24 13 23 26 16 24 25 18 26 27 13 27 28 18 # bond angles # NBA 42 # IB JB KB MCB 2 1 12 27 1 2 3 27 1 2 6 27 3 2 6 27 2 3 4 23 2 3 5 23 4 3 5 24 2 6 7 27 6 7 8 27 6 7 11 27 8 7 11 27 7 8 9 23 7 8 10 23 9 8 10 24 7 11 12 27 7 11 14 27 12 11 14 27 1 12 11 27 1 12 13 25 11 12 13 25 11 14 15 15 14 15 16 27 14 15 18 27 16 15 18 27 15 16 17 25 15 16 20 27 17 16 20 25 15 18 19 25 15 18 23 27 19 18 23 25 16 20 21 27 16 20 26 27 21 20 26 27 20 21 22 20 18 23 24 27 18 23 26 27 24 23 26 27 23 24 25 20 20 26 23 27 20 26 27 27 23 26 27 27 26 27 28 20 # improper dihedrals # NIDA 24 # IB JB KB LB MCB 1 2 6 7 1 2 1 6 3 1 2 1 12 11 1 2 6 7 11 1 3 4 5 2 1 6 7 11 12 1 7 6 11 8 1 7 11 12 1 1 8 9 10 7 1 11 7 12 14 1 12 1 2 6 1 12 1 11 13 1 15 16 18 14 1 15 16 20 26 1 15 18 23 26 1 16 15 18 23 1 16 15 20 17 1 16 20 26 23 1 18 15 16 20 1 18 15 23 19 1 18 23 26 20 1 20 16 21 26 1 23 18 24 26 1 26 20 27 23 1 # dihedrals # NDA 9 # IB JB KB LB MCB 1 2 3 4 14 11 7 8 9 14 7 11 14 15 40 11 14 15 16 40 16 20 21 22 11 16 20 21 22 12 18 23 24 25 11 18 23 24 25 12 20 26 27 28 11 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb54a7_cof.dat SOL TYPE TMPH # building block (residue, nucleotide, etc.) # RNME TMPH # number of atoms, number of preceding exclusions # NMAT NLIN 29 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 N1 9 14 -0.28000 0 9 2 3 4 7 8 12 13 14 15 2 HA1 21 1 0.28000 0 6 3 4 7 12 13 14 3 C2 12 12 0.00000 1 9 4 5 6 7 8 9 12 13 14 4 NA2 7 14 -0.83000 0 5 5 6 7 8 13 5 HA21 21 1 0.41500 0 1 6 6 HA22 21 1 0.41500 1 0 7 N3 9 14 -0.36000 0 5 8 9 12 13 15 8 C4 12 12 0.36000 1 7 9 10 11 12 13 14 15 9 NA4 7 14 -0.83000 0 5 10 11 12 13 15 10 HA41 21 1 0.41500 0 1 11 11 HA42 21 1 0.41500 1 0 12 C5 12 12 0.00000 0 4 13 14 15 16 13 C6 12 12 -0.10000 0 2 14 15 14 HC6 20 1 0.10000 1 1 15 15 C7 15 4 0.00000 1 7 16 17 18 19 20 21 24 16 C11 12 12 0.00000 1 9 17 18 19 20 21 22 24 25 27 17 C12 12 12 -0.10000 0 8 18 19 20 21 22 24 27 28 18 HC12 20 1 0.10000 1 4 19 21 22 27 19 C16 12 12 -0.10000 0 6 20 21 24 25 27 28 20 HC16 20 1 0.10000 1 3 24 25 27 21 C13 12 12 0.18000 0 6 22 23 24 25 27 28 22 O13 3 16 -0.36000 0 4 23 24 27 28 23 CM13 16 5 0.18000 1 0 24 C15 12 12 0.18000 0 4 25 26 27 28 25 O15 3 16 -0.36000 0 3 26 27 28 26 CM15 16 5 0.18000 1 0 27 C14 12 12 0.18000 0 2 28 29 28 O14 3 16 -0.36000 0 1 29 29 CM14 16 5 0.18000 1 0 # bonds # NB 30 # IB JB MCB 1 2 2 1 3 17 1 13 17 3 4 9 3 7 12 4 5 2 4 6 2 7 8 12 8 9 9 8 12 16 9 10 2 9 11 2 12 13 16 12 15 27 13 14 3 15 16 27 16 17 16 16 19 16 17 18 3 17 21 16 19 20 3 19 24 16 21 22 13 21 27 16 22 23 18 24 25 13 24 27 16 25 26 18 27 28 13 28 29 18 # bond angles # NBA 44 # IB JB KB MCB 2 1 3 25 2 1 13 25 3 1 13 27 1 3 4 27 1 3 7 27 4 3 7 27 3 4 5 23 3 4 6 23 5 4 6 24 3 7 8 27 7 8 9 27 7 8 12 27 9 8 12 27 8 9 10 23 8 9 11 23 10 9 11 24 8 12 13 27 8 12 15 27 13 12 15 27 1 13 12 27 1 13 14 25 12 13 14 25 12 15 16 15 15 16 17 27 15 16 19 27 17 16 19 27 16 17 18 25 16 17 21 27 18 17 21 25 16 19 20 25 16 19 24 27 20 19 24 25 17 21 22 27 17 21 27 27 22 21 27 27 21 22 23 20 19 24 25 27 19 24 27 27 25 24 27 27 24 25 26 20 21 27 24 27 21 27 28 27 24 27 28 27 27 28 29 20 # improper dihedrals # NIDA 25 # IB JB KB LB MCB 1 3 7 8 1 1 3 13 2 1 3 1 7 4 1 3 1 13 12 1 3 7 8 12 1 4 5 6 3 1 7 8 12 13 1 8 7 12 9 1 8 12 13 1 1 9 10 11 8 1 12 8 13 15 1 13 1 3 7 1 13 1 12 14 1 16 17 19 15 1 16 17 21 27 1 16 19 24 27 1 17 16 19 24 1 17 16 21 18 1 17 21 27 24 1 19 16 17 21 1 19 16 24 20 1 19 24 27 21 1 21 17 22 27 1 24 19 25 27 1 27 21 28 24 1 # dihedrals # NDA 9 # IB JB KB LB MCB 1 3 4 5 14 12 8 9 10 14 8 12 15 16 40 12 15 16 17 40 17 21 22 23 11 17 21 22 23 12 19 24 25 26 11 19 24 25 26 12 21 27 28 29 11 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb54a7_cof.dat SOL TYPE TMPHP # building block (residue, nucleotide, etc.) # RNME TMPHP # number of atoms, number of preceding exclusions # NMAT NLIN 29 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 N1 9 14 -0.36000 0 9 2 3 4 7 8 12 13 14 15 2 HA1 21 1 0.36000 0 6 3 4 7 12 13 14 3 C2 12 12 0.60000 1 9 4 5 6 7 8 9 12 13 14 4 NA2 7 14 -0.73000 0 5 5 6 7 8 13 5 HA21 21 1 0.41500 0 1 6 6 HA22 21 1 0.41500 1 0 7 N3 9 14 -0.36000 0 5 8 9 12 13 15 8 C4 12 12 0.36000 1 7 9 10 11 12 13 14 15 9 NA4 7 14 -0.83000 0 5 10 11 12 13 15 10 HA41 21 1 0.41500 0 1 11 11 HA42 21 1 0.41500 1 0 12 C5 12 12 0.10000 0 4 13 14 15 16 13 C6 12 12 0.10000 0 2 14 15 14 HC6 20 1 0.10000 1 1 15 15 C7 15 4 0.00000 1 7 16 17 18 19 20 21 24 16 C11 12 12 0.00000 1 9 17 18 19 20 21 22 24 25 27 17 C12 12 12 -0.10000 0 8 18 19 20 21 22 24 27 28 18 HC12 20 1 0.10000 1 4 19 21 22 27 19 C16 12 12 -0.10000 0 6 20 21 24 25 27 28 20 HC16 20 1 0.10000 1 3 24 25 27 21 C13 12 12 0.18000 0 6 22 23 24 25 27 28 22 O13 3 16 -0.36000 0 4 23 24 27 28 23 CM13 16 5 0.18000 1 0 24 C15 12 12 0.18000 0 4 25 26 27 28 25 O15 3 16 -0.36000 0 3 26 27 28 26 CM15 16 5 0.18000 1 0 27 C14 12 12 0.18000 0 2 28 29 28 O14 3 16 -0.36000 0 1 29 29 CM14 16 5 0.18000 1 0 # bonds # NB 30 # IB JB MCB 1 2 2 1 3 17 1 13 17 3 4 9 3 7 12 4 5 2 4 6 2 7 8 12 8 9 9 8 12 16 9 10 2 9 11 2 12 13 16 12 15 27 13 14 3 15 16 27 16 17 16 16 19 16 17 18 3 17 21 16 19 20 3 19 24 16 21 22 13 21 27 16 22 23 18 24 25 13 24 27 16 25 26 18 27 28 13 28 29 18 # bond angles # NBA 44 # IB JB KB MCB 2 1 3 25 2 1 13 25 3 1 13 27 1 3 4 27 1 3 7 27 4 3 7 27 3 4 5 23 3 4 6 23 5 4 6 24 3 7 8 27 7 8 9 27 7 8 12 27 9 8 12 27 8 9 10 23 8 9 11 23 10 9 11 24 8 12 13 27 8 12 15 27 13 12 15 27 1 13 12 27 1 13 14 25 12 13 14 25 12 15 16 15 15 16 17 27 15 16 19 27 17 16 19 27 16 17 18 25 16 17 21 27 18 17 21 25 16 19 20 25 16 19 24 27 20 19 24 25 17 21 22 27 17 21 27 27 22 21 27 27 21 22 23 20 19 24 25 27 19 24 27 27 25 24 27 27 24 25 26 20 21 27 24 27 21 27 28 27 24 27 28 27 27 28 29 20 # improper dihedrals # NIDA 25 # IB JB KB LB MCB 1 3 7 8 1 1 3 13 2 1 3 1 7 4 1 3 1 13 12 1 3 7 8 12 1 4 5 6 3 1 7 8 12 13 1 8 7 12 9 1 8 12 13 1 1 9 10 11 8 1 12 8 13 15 1 13 1 3 7 1 13 1 12 14 1 16 17 19 15 1 16 17 21 27 1 16 19 24 27 1 17 16 19 24 1 17 16 21 18 1 17 21 27 24 1 19 16 17 21 1 19 16 24 20 1 19 24 27 21 1 21 17 22 27 1 24 19 25 27 1 27 21 28 24 1 # dihedrals # NDA 9 # IB JB KB LB MCB 1 3 4 5 14 12 8 9 10 14 8 12 15 16 40 12 15 16 17 40 17 21 22 23 11 17 21 22 23 12 19 24 25 26 11 19 24 25 26 12 21 27 28 29 11 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb54a7_cof.dat SOL TYPE PDG # building block (residue, nucleotide, etc.) # RNME PDG # number of atoms, number of preceding exclusions # NMAT NLIN 13 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 P 30 31 0.63000 0 6 2 3 4 5 6 7 2 O1P 2 16 -0.63500 0 4 3 4 5 6 3 O2P 2 16 -0.63500 0 3 4 5 6 4 O3P 3 16 -0.54800 0 2 5 6 5 H3P 21 1 0.39800 0 1 6 6 O4P 3 16 -0.36000 0 2 7 8 7 C1 15 4 0.15000 1 3 8 9 11 8 C2 14 3 0.15000 0 5 9 10 11 12 13 9 O2 3 16 -0.54800 0 2 10 11 10 H2 21 1 0.39800 1 0 11 C3 12 12 0.27000 0 2 12 13 12 OT1 2 16 -0.63500 0 1 13 13 OT2 2 16 -0.63500 1 0 # bonds # NB 12 # IB JB MCB 1 2 24 1 3 24 1 4 28 1 6 28 4 5 1 6 7 18 7 8 27 8 9 18 8 11 27 9 10 1 11 12 6 11 13 6 # bond angles # NBA 16 # IB JB KB MCB 2 1 3 29 2 1 4 14 2 1 6 14 3 1 4 14 3 1 6 14 4 1 6 5 1 4 5 12 1 6 7 26 6 7 8 15 7 8 9 15 7 8 11 13 9 8 11 13 8 9 10 12 8 11 12 22 8 11 13 22 12 11 13 38 # improper dihedrals # NIDA 2 # IB JB KB LB MCB 8 7 11 9 2 11 8 13 12 1 # dihedrals # NDA 9 # IB JB KB LB MCB 6 1 4 5 20 6 1 4 5 27 4 1 6 7 20 4 1 6 7 27 1 6 7 8 7 1 6 7 8 22 6 7 8 11 34 7 8 9 10 23 7 8 11 12 40 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb54a7_cof.dat SOL TYPE ATP # building block (residue, nucleotide, etc.) # RNME ATP # number of atoms, number of preceding exclusions # NMAT NLIN 38 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 AN9 9 14 -0.20000 0 11 2 3 4 7 11 12 13 14 15 16 18 2 AC4 12 12 0.20000 1 11 3 4 5 6 7 8 11 12 13 14 15 3 AN3 9 14 -0.54000 0 8 4 5 6 7 11 12 13 15 4 AC2 12 12 0.44000 0 5 5 6 7 8 11 5 AH2 20 1 0.10000 1 2 6 7 6 AN1 9 14 -0.54000 0 4 7 8 11 12 7 AC6 12 12 0.54000 1 6 8 9 10 11 12 13 8 AN6 7 14 -0.83000 0 4 9 10 11 12 9 AH61 21 1 0.41500 0 2 10 12 10 AH62 21 1 0.41500 1 1 12 11 AC5 12 12 0.00000 0 4 12 13 14 15 12 AN7 9 14 -0.54000 0 3 13 14 15 13 AC8 12 12 0.44000 0 2 14 15 14 AH8 20 1 0.10000 1 1 15 15 AC1* 14 3 0.20000 0 5 16 17 18 19 21 16 AO4* 3 16 -0.36000 0 4 17 18 21 24 17 AC4* 14 3 0.16000 1 5 18 21 22 24 25 18 AC2* 14 3 0.15000 0 4 19 20 21 22 19 AO2* 3 16 -0.54800 0 2 20 21 20 AH2* 21 1 0.39800 1 0 21 AC3* 14 3 0.15000 0 3 22 23 24 22 AO3* 3 16 -0.54800 0 1 23 23 AH3* 21 1 0.39800 1 0 24 AC5* 15 4 0.00000 1 2 25 26 25 AO5* 3 16 -0.36000 0 4 26 27 28 29 26 APA 30 31 0.70500 0 4 27 28 29 30 27 AO1PA 2 16 -0.63500 0 2 28 29 28 AO2PA 2 16 -0.63500 1 1 29 29 AO3PA 3 16 -0.36000 0 4 30 31 32 33 30 APB 30 31 0.70500 0 4 31 32 33 34 31 AO1PB 2 16 -0.63500 0 2 32 33 32 AO2PB 2 16 -0.63500 1 1 33 33 AO3PB 3 16 -0.36000 0 4 34 35 36 37 34 APG 30 31 0.63000 0 4 35 36 37 38 35 AO1PG 2 16 -0.63500 0 3 36 37 38 36 AO2PG 2 16 -0.63500 0 2 37 38 37 AO3PG 3 16 -0.54800 0 1 38 38 AH3PG 21 1 0.39800 1 0 # bonds # NB 40 # IB JB MCB 1 2 10 1 13 10 1 15 22 2 3 12 2 11 16 3 4 7 4 5 3 4 6 7 6 7 12 7 8 9 7 11 16 8 9 2 8 10 2 11 12 10 12 13 10 13 14 3 15 16 20 15 18 26 16 17 20 17 21 26 17 24 26 18 19 20 18 21 26 19 20 1 21 22 20 22 23 1 24 25 20 25 26 28 26 27 24 26 28 24 26 29 28 29 30 28 30 31 24 30 32 24 30 33 28 33 34 28 34 35 24 34 36 24 34 37 28 37 38 1 # bond angles # NBA 62 # IB JB KB MCB 2 1 13 7 2 1 15 37 13 1 15 37 1 2 3 39 1 2 11 7 3 2 11 27 2 3 4 27 3 4 5 25 3 4 6 27 5 4 6 25 4 6 7 27 6 7 8 27 6 7 11 27 8 7 11 27 7 8 9 23 7 8 10 23 9 8 10 24 2 11 7 27 2 11 12 7 7 11 12 39 11 12 13 7 1 13 12 7 1 13 14 36 12 13 14 36 1 15 16 9 1 15 18 9 16 15 18 9 15 16 17 10 16 17 21 9 16 17 24 9 21 17 24 8 15 18 19 9 15 18 21 8 19 18 21 9 18 19 20 12 17 21 18 8 17 21 22 9 18 21 22 9 21 22 23 12 17 24 25 9 24 25 26 26 25 26 27 14 25 26 28 14 25 26 29 5 27 26 28 29 27 26 29 14 28 26 29 14 26 29 30 26 29 30 31 14 29 30 32 14 29 30 33 5 31 30 32 29 31 30 33 14 32 30 33 14 30 33 34 26 33 34 35 14 33 34 36 14 33 34 37 5 35 34 36 29 35 34 37 14 36 34 37 14 34 37 38 12 # improper dihedrals # NIDA 22 # IB JB KB LB MCB 1 2 11 12 1 1 2 13 15 1 2 1 3 11 1 2 1 13 12 1 2 3 4 6 1 2 11 12 13 1 3 2 11 7 1 3 4 6 7 1 4 3 5 6 1 4 6 7 11 1 6 7 11 2 1 7 6 8 11 1 8 7 9 10 1 11 2 3 4 1 11 2 7 12 1 11 12 13 1 1 13 1 2 11 1 13 1 12 14 1 15 1 16 18 2 17 16 24 21 2 18 19 21 15 2 21 18 22 17 2 # dihedrals # NDA 36 # IB JB KB LB MCB 2 1 15 16 16 11 7 8 9 14 18 15 16 17 29 1 15 18 19 17 16 15 18 19 18 16 15 18 21 17 16 15 18 21 34 15 16 17 21 29 16 17 21 18 17 16 17 21 22 18 24 17 21 18 34 24 17 21 22 17 16 17 24 25 8 16 17 24 25 25 21 17 24 25 17 21 17 24 25 34 15 18 19 20 23 15 18 21 17 34 15 18 21 22 17 19 18 21 17 17 19 18 21 22 18 17 21 22 23 23 17 24 25 26 22 17 24 25 26 7 24 25 26 29 20 24 25 26 29 27 25 26 29 30 20 25 26 29 30 27 26 29 30 33 20 26 29 30 33 27 29 30 33 34 20 29 30 33 34 27 30 33 34 37 20 30 33 34 37 27 33 34 37 38 20 33 34 37 38 27 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb54a7_cof.dat SOL TYPE PMB # building block (residue, nucleotide, etc.) # RNME PMB # number of atoms, number of preceding exclusions # NMAT NLIN 15 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 PC8 16 5 0.00000 0 7 2 3 4 5 6 7 9 2 PC5 12 12 0.00000 1 9 3 4 5 6 7 8 9 10 11 3 PC4 12 12 -0.10000 0 8 4 5 6 7 8 9 11 12 4 PHC4 20 1 0.10000 1 4 5 7 8 11 5 PC6 12 12 -0.10000 0 6 6 7 9 10 11 12 6 PHC6 20 1 0.10000 1 3 9 10 11 7 PC3 12 12 -0.10000 0 5 8 9 10 11 12 8 PHC3 20 1 0.10000 1 3 9 11 12 9 PC7 12 12 -0.10000 0 3 10 11 12 10 PHC7 20 1 0.10000 1 2 11 12 11 PC2 12 12 0.00000 1 4 12 13 14 15 12 PC1 13 12 0.00000 0 3 13 14 15 13 PO 2 16 -0.60000 0 2 14 15 14 PHC1 20 1 -0.20000 0 1 15 15 PHC2 20 1 -0.20000 1 0 # bonds # NB 15 # IB JB MCB 1 2 27 2 3 16 2 5 16 3 4 3 3 7 16 5 6 3 5 9 16 7 8 3 7 11 16 9 10 3 9 11 16 11 12 27 12 13 19 12 14 3 12 15 3 # bond angles # NBA 24 # IB JB KB MCB 1 2 3 27 1 2 5 27 3 2 5 27 2 3 4 25 2 3 7 27 4 3 7 25 2 5 6 25 2 5 9 27 6 5 9 25 3 7 8 25 3 7 11 27 8 7 11 25 5 9 10 25 5 9 11 27 10 9 11 25 7 11 9 27 7 11 12 27 9 11 12 27 11 12 13 13 11 12 14 11 11 12 15 11 13 12 14 11 13 12 15 11 14 12 15 10 # improper dihedrals # NIDA 12 # IB JB KB LB MCB 2 3 5 1 1 2 3 7 11 1 2 5 9 11 1 3 2 5 9 1 3 2 7 4 1 3 7 11 9 1 5 2 3 7 1 5 2 9 6 1 5 9 11 7 1 7 3 11 8 1 9 5 11 10 1 11 7 9 12 1 # dihedrals # NDA 1 # IB JB KB LB MCB 7 11 12 13 40 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb54a7_cof.dat SOL TYPE PMBH # building block (residue, nucleotide, etc.) # RNME PMBH # number of atoms, number of preceding exclusions # NMAT NLIN 16 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 PC8 16 5 0.00000 0 7 2 3 4 5 6 7 9 2 PC5 12 12 0.00000 1 9 3 4 5 6 7 8 9 10 11 3 PC4 12 12 -0.10000 0 8 4 5 6 7 8 9 11 12 4 PHC4 20 1 0.10000 1 4 5 7 8 11 5 PC6 12 12 -0.10000 0 6 6 7 9 10 11 12 6 PHC6 20 1 0.10000 1 3 9 10 11 7 PC3 12 12 -0.10000 0 5 8 9 10 11 12 8 PHC3 20 1 0.10000 1 3 9 11 12 9 PC7 12 12 -0.10000 0 3 10 11 12 10 PHC7 20 1 0.10000 1 2 11 12 11 PC2 12 12 0.00000 1 4 12 13 15 16 12 PC1 13 12 -0.05000 0 4 13 14 15 16 13 PO 3 16 -0.54800 0 3 14 15 16 14 PH 21 1 0.39800 0 0 15 PHC1 20 1 0.10000 0 1 16 16 PHC2 20 1 0.10000 1 0 # bonds # NB 16 # IB JB MCB 1 2 27 2 3 16 2 5 16 3 4 3 3 7 16 5 6 3 5 9 16 7 8 3 7 11 16 9 10 3 9 11 16 11 12 27 12 13 13 12 15 3 12 16 3 13 14 1 # bond angles # NBA 25 # IB JB KB MCB 1 2 3 27 1 2 5 27 3 2 5 27 2 3 4 25 2 3 7 27 4 3 7 25 2 5 6 25 2 5 9 27 6 5 9 25 3 7 8 25 3 7 11 27 8 7 11 25 5 9 10 25 5 9 11 27 10 9 11 25 7 11 9 27 7 11 12 27 9 11 12 27 11 12 13 13 11 12 15 11 11 12 16 11 13 12 15 11 13 12 16 11 15 12 16 10 12 13 14 12 # improper dihedrals # NIDA 12 # IB JB KB LB MCB 2 3 5 1 1 2 3 7 11 1 2 5 9 11 1 3 2 5 9 1 3 2 7 4 1 3 7 11 9 1 5 2 3 7 1 5 2 9 6 1 5 9 11 7 1 7 3 11 8 1 9 5 11 10 1 11 7 9 12 1 # dihedrals # NDA 2 # IB JB KB LB MCB 7 11 12 13 40 11 12 13 14 23 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb54a7_cof.dat SOL TYPE BA # building block (residue, nucleotide, etc.) # RNME BA # number of atoms, number of preceding exclusions # NMAT NLIN 15 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C3 12 12 -0.10000 0 10 2 3 4 5 6 7 8 9 10 11 2 H3 20 1 0.10000 1 6 3 4 5 6 7 9 3 C2 12 12 -0.10000 0 8 4 5 6 7 8 9 11 12 4 H2 20 1 0.10000 1 4 5 7 8 11 5 C4 12 12 -0.10000 0 6 6 7 9 10 11 12 6 H4 20 1 0.10000 1 3 9 10 11 7 C1 12 12 -0.10000 0 5 8 9 10 11 12 8 H1 20 1 0.10000 1 3 9 11 12 9 C5 12 12 -0.10000 0 3 10 11 12 10 H5 20 1 0.10000 1 2 11 12 11 C6 12 12 0.00000 1 3 12 13 14 12 C7 12 12 0.53000 0 3 13 14 15 13 O8 1 16 -0.38000 0 1 14 14 O9 3 16 -0.54800 0 1 15 15 H9 21 1 0.39800 1 0 # bonds # NB 15 # IB JB MCB 1 2 3 1 3 16 1 5 16 3 4 3 3 7 16 5 6 3 5 9 16 7 8 3 7 11 16 9 10 3 9 11 16 11 12 23 12 13 5 12 14 13 14 15 1 # bond angles # NBA 22 # IB JB KB MCB 2 1 3 25 2 1 5 25 3 1 5 27 1 3 4 25 1 3 7 27 4 3 7 25 1 5 6 25 1 5 9 27 6 5 9 25 3 7 8 25 3 7 11 27 8 7 11 25 5 9 10 25 5 9 11 27 10 9 11 25 7 11 9 27 7 11 12 27 9 11 12 27 11 12 13 30 11 12 14 19 13 12 14 33 12 14 15 12 # improper dihedrals # NIDA 13 # IB JB KB LB MCB 1 3 5 2 1 1 3 7 11 1 1 5 9 11 1 3 1 5 9 1 3 7 11 9 1 4 1 7 3 1 5 1 3 7 1 5 9 11 7 1 6 1 9 5 1 7 3 11 8 1 9 5 11 10 1 11 7 9 12 1 12 13 14 11 1 # dihedrals # NDA 2 # IB JB KB LB MCB 7 11 12 14 10 11 12 14 15 12 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb54a7_cof.dat SOL TYPE RTOL # building block (residue, nucleotide, etc.) # RNME RTOL # number of atoms, number of preceding exclusions # NMAT NLIN 22 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 C18 16 5 0.00000 0 4 2 3 4 9 2 C17 16 5 0.00000 0 3 3 4 9 3 C1 13 12 0.00000 1 5 4 5 7 9 10 4 C2 18 4 0.00000 0 3 5 6 9 5 C3 18 4 0.00000 0 2 6 7 6 C4 18 4 0.00000 1 3 7 8 9 7 C5 12 12 0.00000 0 3 8 9 10 8 C16 16 5 0.00000 0 1 9 9 C6 12 12 0.00000 1 2 10 11 10 C7 19 3 0.00000 0 2 11 12 11 C8 19 3 0.00000 1 3 12 13 14 12 C9 12 12 0.00000 0 3 13 14 15 13 C19 16 5 0.00000 0 1 14 14 C10 19 3 0.00000 1 2 15 16 15 C11 19 3 0.00000 0 2 16 17 16 C12 19 3 0.00000 1 3 17 18 19 17 C13 12 12 0.00000 0 3 18 19 20 18 C20 16 5 0.00000 0 1 19 19 C14 19 3 0.00000 1 2 20 21 20 C15 15 4 0.15000 0 2 21 22 21 O21 3 16 -0.54800 0 1 22 22 H21 21 1 0.39800 1 0 # bonds # NB 22 # IB JB MCB 1 3 27 2 3 27 3 4 27 3 9 27 4 5 27 5 6 27 6 7 27 7 8 27 7 9 10 9 10 23 10 11 13 11 12 23 12 13 27 12 14 13 14 15 23 15 16 13 16 17 23 17 18 27 17 19 13 19 20 23 20 21 18 21 22 1 # bond angles # NBA 29 # IB JB KB MCB 1 3 2 13 1 3 4 13 1 3 9 13 2 3 4 13 2 3 9 13 4 3 9 13 3 4 5 13 4 5 6 13 5 6 7 13 6 7 8 27 6 7 9 27 8 7 9 27 3 9 7 27 3 9 10 27 7 9 10 27 9 10 11 27 10 11 12 27 11 12 13 27 11 12 14 27 13 12 14 27 12 14 15 27 14 15 16 27 15 16 17 27 16 17 18 27 16 17 19 27 18 17 19 27 17 19 20 27 19 20 21 13 20 21 22 12 # improper dihedrals # NIDA 4 # IB JB KB LB MCB 7 6 9 8 1 9 3 10 7 1 12 11 14 13 1 17 16 19 18 1 # dihedrals # NDA 16 # IB JB KB LB MCB 9 3 4 5 34 4 3 9 7 34 3 4 5 6 34 4 5 6 7 34 5 6 7 9 34 6 7 9 3 14 7 9 10 11 34 9 10 11 12 14 10 11 12 14 12 11 12 14 15 14 12 14 15 16 12 14 15 16 17 14 15 16 17 19 12 16 17 19 20 14 17 19 20 21 40 19 20 21 22 23 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb54a7_cof.dat SOL TYPE TEMP # building block (residue, nucleotide, etc.) # RNME TEMP # number of atoms, number of preceding exclusions # NMAT NLIN 13 0 # preceding exclusions #ATOM MAE MSAE # atoms #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 O1 1 16 -0.20000 0 9 2 3 4 5 6 8 9 10 11 2 N1 9 14 -0.03600 0 10 3 4 5 6 7 8 9 10 11 12 3 C1 13 12 0.11800 0 9 4 5 6 7 8 9 10 11 12 4 C4 13 12 0.11800 1 8 5 6 7 8 9 10 11 12 5 CA 12 12 0.00000 1 9 6 7 8 9 10 11 12 13 14 6 C3 12 12 -0.10000 0 6 7 8 9 10 11 12 7 HC3 20 1 0.10000 1 3 10 11 12 8 C6 16 5 0.00000 1 2 9 12 9 C7 16 5 0.00000 1 1 12 10 C8 16 5 0.00000 1 1 11 11 C9 16 5 0.00000 1 0 12 C5 12 12 0.38000 0 0 13 O5 1 16 -0.38000 1 0 # bonds # NB 14 # IB JB MCB 1 2 6 2 3 22 2 4 22 3 5 25 3 8 26 3 9 26 4 6 25 4 10 26 4 11 26 5 6 7 5 12 23 6 7 3 12 13 5 12 14 10 # bond angles # NBA 24 # IB JB KB MCB 1 2 3 31 1 2 4 31 3 2 4 19 2 3 5 3 2 3 8 13 2 3 9 13 5 3 8 16 5 3 9 16 8 3 9 15 2 4 6 3 2 4 10 13 2 4 11 13 6 4 10 16 6 4 11 16 10 4 11 15 3 5 6 16 3 5 12 31 6 5 12 35 4 6 5 16 4 6 7 32 5 6 7 32 5 12 13 30 5 12 14 19 13 12 14 33 # improper dihedrals # NIDA 9 # IB JB KB LB MCB 2 3 4 1 1 2 3 5 6 1 2 4 6 5 1 3 2 4 6 1 3 5 6 4 1 4 2 3 5 1 5 3 6 12 1 6 4 5 7 1 12 5 14 13 1 # dihedrals # NDA 1 # IB JB KB LB MCB 6 5 12 14 14 #@FREELINE END