TITLE File : mtb45a4_cof.dat Force field : 45A4 (condensed-phase simulations) Reference : Soares et al. J. Comput. Chem. 2005, 26, 725-737; Lins & Hunenberger J. Comput. Chem. 2005, 26, 1400-1412 File content : molecular topology building blocks (cofactors) Format : GROMOS96 Initial file : WFVG, PHH, CO, Zuerich, 2006 Time stamp : PHH, Thu Nov 10 21:49:01 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 : Changes from 45A(B)3 are extensive and affect the nucleotides, carbohydrates, lipids and heme Remark : DG, CO, NS, PHH, Jan 2008, following adaptations/corrections were made: - Explicit aromatic hydrogens were added - Dihedral type 22 added to P-O5*-C5*-C4* in nucleotides and cofactors - Exclusion error in URA was corrected - Small errors were corrected in cofactors CYT*, DHF, THF, TMP, TMPH, TMPHP - Exclusion errors in HEME and HEMC cofactors were corrected - A RNA Capping group was added (3OH) - A small error in the charge distribution in NH2 was corrected - Carbohydrates were added Remark : The above changes are propagated to subsequent force-field versions Remark : DG, NS, Oct 07: exclusion errors corrected in FMNR, ATP, TMP, THF and HEME Remark : DG, CO, Jan 08: errors in improper dihedrals 21-24 in NADH corrected Remark : These two changes become permanent from 53A(B)5 onward 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 45A4 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 mtb45a4_cof.dat SOL TYPE FMNO # building block (residue, nucleotide, etc.) # RNME FMNO # NMAT NLIN 38 0 #ATOM MAE MSAE #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 FC9A 11 12 0.2 0 14 2 3 4 11 12 13 14 15 16 18 19 20 21 22 2 FN10 8 14 -0.2 1 13 3 4 5 9 11 12 13 14 18 20 21 22 23 3 FC10A 11 12 0.36 0 11 4 5 6 7 9 10 11 12 13 20 22 4 FN1 8 14 -0.36 1 8 5 6 7 8 9 11 12 22 5 FC2 11 12 0.38 0 6 6 7 8 9 10 11 6 FO2 1 16 -0.38 1 3 7 8 9 7 FN3 8 14 -0.28 0 5 8 9 10 11 12 8 FH3 18 1 0.28 1 3 9 10 11 9 FC4 11 12 0.38 0 4 10 11 12 13 10 FO4 1 16 -0.38 1 2 11 12 11 FC4A 11 12 0.18 0 4 12 13 14 22 12 FN5 8 14 -0.28 0 5 13 14 15 16 20 13 FC5A 11 12 0.1 1 8 14 15 16 17 18 20 21 22 14 FC6 11 12 -0.1 0 6 15 16 17 18 19 20 15 FHC6 17 1 0.1 1 3 16 17 18 16 FC7 11 12 0 0 5 17 18 19 20 21 17 FCM7 14 5 0 1 3 18 19 20 18 FC8 11 12 0 0 3 19 20 21 19 FCM8 14 5 0 1 2 20 21 20 FC9 11 12 -0.1 0 2 21 22 21 FHC9 17 1 0.1 1 0 22 FCA 13 4 0 1 3 23 24 26 23 FCB 12 3 0.15 0 5 24 25 26 27 29 24 FOB 3 16 -0.548 0 2 25 26 25 FHB 18 1 0.398 1 0 26 FCG 12 3 0.15 0 5 27 28 29 30 32 27 FOG 3 16 -0.548 0 2 28 29 28 FHG 18 1 0.398 1 0 29 FCD 12 3 0.15 0 4 30 31 32 33 30 FOD 3 16 -0.548 0 2 31 32 31 FHD 18 1 0.398 1 0 32 FCE 13 4 0.15 0 2 33 34 33 FOZ 3 16 -0.36 0 5 34 35 36 37 38 34 FPH 27 31 0.63 0 4 35 36 37 38 35 FOH 3 16 -0.548 0 3 36 37 38 36 FHH 18 1 0.398 0 2 37 38 37 FOT1 2 16 -0.635 0 1 38 38 FOT2 2 16 -0.635 1 0 # NB 40 # IB JB MCB 1 2 16 1 13 15 1 20 15 2 3 16 2 22 22 3 4 11 3 11 15 4 5 11 5 6 4 5 7 16 7 8 2 7 9 16 9 10 4 9 11 15 11 12 11 12 13 11 13 14 15 14 15 3 14 16 15 16 17 26 16 18 15 18 19 26 18 20 15 20 21 3 22 23 26 23 24 17 23 26 26 24 25 1 26 27 17 26 29 26 27 28 1 29 30 17 29 32 26 30 31 1 32 33 17 33 34 27 34 35 27 34 37 23 34 38 23 35 36 1 # NBA 60 # IB JB KB MCB 2 1 13 26 2 1 20 26 13 1 20 26 1 2 3 26 1 2 22 26 3 2 22 26 2 3 4 26 2 3 11 26 4 3 11 26 3 4 5 26 4 5 6 26 4 5 7 26 6 5 7 26 5 7 8 24 5 7 9 26 8 7 9 24 7 9 10 26 7 9 11 26 10 9 11 26 3 11 9 26 3 11 12 26 9 11 12 26 11 12 13 26 1 13 12 26 1 13 14 26 12 13 14 26 13 14 15 24 13 14 16 26 15 14 16 24 14 16 17 26 14 16 18 26 17 16 18 26 16 18 19 26 16 18 20 26 19 18 20 26 1 20 21 24 1 20 18 26 18 20 21 24 2 22 23 14 22 23 24 14 22 23 26 14 24 23 26 12 23 24 25 11 23 26 27 12 23 26 29 14 27 26 29 12 26 27 28 11 26 29 30 12 26 29 32 14 30 29 32 14 29 30 31 11 29 32 33 14 32 33 34 25 33 34 35 4 33 34 37 13 33 34 38 13 35 34 37 13 35 34 38 13 37 34 38 28 34 35 36 11 # 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 14 16 13 15 1 16 14 18 17 1 16 18 20 1 1 18 16 20 19 1 20 1 18 21 1 20 1 13 14 1 23 24 26 22 2 26 27 29 23 2 29 30 32 26 2 # NDA 18 # IB JB KB LB MCB 13 1 2 3 4 1 2 3 11 4 1 2 22 23 20 3 11 12 13 4 11 12 13 1 4 2 22 23 26 17 22 23 24 25 12 22 23 26 29 17 23 26 27 28 12 23 26 29 32 17 26 29 30 31 12 26 29 32 33 17 29 32 33 34 11 29 32 33 34 26 32 33 34 35 24 32 33 34 35 25 33 34 35 36 24 33 34 35 36 25 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb45a4_cof.dat SOL TYPE FMNS # building block (residue, nucleotide, etc.) # RNME FMNS # NMAT NLIN 39 0 #ATOM MAE MSAE #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 FC9A 11 12 0.2 0 15 2 3 4 11 12 13 14 15 16 17 19 20 21 22 23 2 FN10 8 14 -0.2 1 13 3 4 5 9 11 12 14 15 19 21 22 23 24 3 FC10A 11 12 0.36 0 12 4 5 6 7 9 10 11 12 13 14 21 23 4 FN1 8 14 -0.36 1 8 5 6 7 8 9 11 12 23 5 FC2 11 12 0.38 0 6 6 7 8 9 10 11 6 FO2 1 16 -0.38 1 3 7 8 9 7 FN3 8 14 -0.28 0 5 8 9 10 11 12 8 FH3 18 1 0.28 1 3 9 10 11 9 FC4 11 12 0.38 0 5 10 11 12 13 14 10 FO4 1 16 -0.38 1 2 11 12 11 FC4A 11 12 0 1 5 12 13 14 15 23 12 FN5 8 14 -0.28 0 6 13 14 15 16 17 21 13 FH5 18 1 0.28 1 2 14 15 14 FC5A 11 12 0 1 8 15 16 17 18 19 21 22 23 15 FC6 11 12 -0.1 0 6 16 17 18 19 20 21 16 FH6 17 1 0.1 1 3 17 18 19 17 FC7 11 12 0 0 5 18 19 20 21 22 18 FCM7 14 5 0 1 3 19 20 21 19 FC8 11 12 0 0 3 20 21 22 20 FCM8 14 5 0 1 2 21 22 21 FC9 11 12 -0.1 0 2 22 23 22 FH9 17 1 0.1 1 0 23 FCA 13 4 0 1 3 24 25 27 24 FCB 12 3 0.15 0 5 25 26 27 28 30 25 FOB 3 16 -0.548 0 2 26 27 26 FHB 18 1 0.398 1 0 27 FCG 12 3 0.15 0 5 28 29 30 31 33 28 FOG 3 16 -0.548 0 2 29 30 29 FHG 18 1 0.398 1 0 30 FCD 12 3 0.15 0 4 31 32 33 34 31 FOD 3 16 -0.548 0 2 32 33 32 FHD 18 1 0.398 1 0 33 FCE 13 4 0.15 0 2 34 35 34 FOZ 3 16 -0.36 0 5 35 36 37 38 39 35 FPH 27 31 0.63 0 4 36 37 38 39 36 FOH 3 16 -0.548 0 3 37 38 39 37 FHH 18 1 0.398 0 2 38 39 38 FOT1 2 16 -0.635 0 1 39 39 FOT2 2 16 -0.635 1 0 # NB 41 # IB JB MCB 1 2 16 1 14 15 1 21 15 2 3 16 2 23 22 3 4 11 3 11 15 4 5 11 5 6 4 5 7 16 7 8 2 7 9 16 9 10 4 9 11 15 11 12 16 12 13 2 12 14 16 14 15 15 15 16 3 15 17 15 17 18 26 17 19 15 19 20 26 19 21 15 21 22 3 23 24 26 24 25 17 24 27 26 25 26 1 27 28 17 27 30 26 28 29 1 30 31 17 30 33 26 31 32 1 33 34 17 34 35 27 35 36 27 35 38 23 35 39 23 36 37 1 # NBA 62 # IB JB KB MCB 2 1 14 26 2 1 21 26 14 1 21 26 1 2 3 26 1 2 23 26 3 2 23 26 2 3 4 26 2 3 11 26 4 3 11 26 3 4 5 26 4 5 6 26 4 5 7 26 6 5 7 26 5 7 8 24 5 7 9 26 8 7 9 24 7 9 10 26 7 9 11 26 10 9 11 26 3 11 9 26 3 11 12 26 9 11 12 26 11 12 13 24 11 12 14 26 13 12 14 24 1 14 12 26 1 14 15 26 12 14 15 26 14 15 16 24 14 15 17 26 16 15 17 24 15 17 18 26 15 17 19 26 18 17 19 26 17 19 20 26 17 19 21 26 20 19 21 26 1 21 19 26 1 21 22 24 19 21 22 24 2 23 24 14 23 24 25 14 23 24 27 14 25 24 27 12 24 25 26 11 24 27 28 12 24 27 30 14 28 27 30 12 27 28 29 11 27 30 31 12 27 30 33 14 31 30 33 14 30 31 32 11 30 33 34 14 33 34 35 25 34 35 36 4 34 35 38 13 34 35 39 13 36 35 38 13 36 35 39 13 38 35 39 28 35 36 37 11 # 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 # NDA 18 # IB JB KB LB MCB 14 1 2 3 4 1 2 3 11 4 1 2 23 24 20 3 11 12 14 4 11 12 14 1 4 2 23 24 27 17 23 24 25 26 12 23 24 27 30 17 24 27 28 29 12 24 27 30 33 17 27 30 31 32 12 27 30 33 34 17 30 33 34 35 11 30 33 34 35 26 33 34 35 36 24 33 34 35 36 25 34 35 36 37 24 34 35 36 37 25 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb45a4_cof.dat SOL TYPE FMNR # building block (residue, nucleotide, etc.) # RNME FMNR # NMAT NLIN 40 0 #ATOM MAE MSAE #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 FC9A 11 12 0.1 0 15 2 3 4 12 13 14 15 16 17 18 20 21 22 23 24 2 FN10 8 14 -0.2 0 14 3 4 5 6 10 12 13 15 16 20 22 23 24 25 3 FC10A 11 12 0.1 1 13 4 5 6 7 8 10 11 12 13 14 15 22 24 4 FN1 8 14 -0.28 0 9 5 6 7 8 9 10 12 13 24 5 FH1 18 1 0.28 1 4 6 7 8 12 6 FC2 11 12 0.38 0 6 7 8 9 10 11 12 7 FO2 1 16 -0.38 1 3 8 9 10 8 FN3 8 14 -0.28 0 5 9 10 11 12 13 9 FH3 18 1 0.28 1 3 10 11 12 10 FC4 11 12 0.38 0 5 11 12 13 14 15 11 FO4 1 16 -0.38 1 2 12 13 12 FC4A 11 12 0 1 5 13 14 15 16 24 13 FN5 8 14 -0.28 0 6 14 15 16 17 18 22 14 FH5 18 1 0.28 1 2 15 16 15 FC5A 11 12 0 1 8 16 17 18 19 20 22 23 24 16 FC6 11 12 -0.1 0 6 17 18 19 20 21 22 17 FH6 17 1 0.1 1 3 18 19 20 18 FC7 11 12 0 0 5 19 20 21 22 23 19 FCM7 14 5 0 1 3 20 21 22 20 FC8 11 12 0 0 3 21 22 23 21 FCM8 14 5 0 1 2 22 23 22 FC9 11 12 -0.1 0 2 23 24 23 FH9 17 1 0.1 1 0 24 FCA 13 4 0 1 3 25 26 28 25 FCB 12 3 0.15 0 5 26 27 28 29 31 26 FOB 3 16 -0.548 0 2 27 28 27 FHB 18 1 0.398 1 0 28 FCG 12 3 0.15 0 5 29 30 31 32 34 29 FOG 3 16 -0.548 0 2 30 31 30 FHG 18 1 0.398 1 0 31 FCD 12 3 0.15 0 4 32 33 34 35 32 FOD 3 16 -0.548 0 2 33 34 33 FHD 18 1 0.398 1 0 34 FCE 13 4 0.15 0 2 35 36 35 FOZ 3 16 -0.36 0 5 36 37 38 39 40 36 FPH 27 31 0.63 0 4 37 38 39 40 37 FOH 3 16 -0.548 0 3 38 39 40 38 FHH 18 1 0.398 0 2 39 40 39 FOT1 2 16 -0.635 0 1 40 40 FOT2 2 16 -0.635 1 0 # NB 42 # IB JB MCB 1 2 16 1 15 15 1 22 15 2 3 16 2 24 22 3 4 16 3 12 15 4 5 2 4 6 16 6 7 4 6 8 16 8 9 2 8 10 16 10 11 4 10 12 15 12 13 16 13 14 2 13 15 16 15 16 15 16 17 3 16 18 15 18 19 26 18 20 15 20 21 26 20 22 15 22 23 3 24 25 26 25 26 17 25 28 26 26 27 1 28 29 17 28 31 26 29 30 1 31 32 17 31 34 26 32 33 1 34 35 17 35 36 27 36 37 27 36 39 23 36 40 23 37 38 1 # NBA 64 # IB JB KB MCB 2 1 15 26 2 1 22 26 15 1 22 26 1 2 3 26 1 2 24 26 3 2 24 26 2 3 4 26 2 3 12 26 4 3 12 26 3 4 5 24 3 4 6 26 5 4 6 24 4 6 7 26 4 6 8 26 7 6 8 26 6 8 9 24 6 8 10 26 9 8 10 24 8 10 11 26 8 10 12 26 11 10 12 26 3 12 10 26 3 12 13 26 10 12 13 26 12 13 14 24 12 13 15 26 14 13 15 24 1 15 13 26 1 15 16 26 13 15 16 26 15 16 17 24 15 16 18 26 17 16 18 24 16 18 19 26 16 18 20 26 19 18 20 26 18 20 21 26 18 20 22 26 21 20 22 26 1 22 23 24 20 22 23 24 1 22 20 26 2 24 25 14 24 25 26 14 24 25 28 14 26 25 28 12 25 26 27 11 25 28 29 12 25 28 31 14 29 28 31 12 28 29 30 11 28 31 32 12 28 31 34 14 32 31 34 14 31 32 33 11 31 34 35 14 34 35 36 25 35 36 37 4 35 36 39 13 35 36 40 13 37 36 39 13 37 36 40 13 39 36 40 28 36 37 38 11 # 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 20 23 1 22 1 15 16 1 25 26 28 24 2 28 29 31 25 2 31 32 34 28 2 # NDA 18 # IB JB KB LB MCB 15 1 2 3 4 1 2 3 12 4 1 2 24 25 20 3 12 13 15 4 12 13 15 1 4 2 24 25 28 17 24 25 26 27 12 24 25 28 31 17 25 28 29 30 12 25 28 31 34 17 28 31 32 33 12 28 31 34 35 17 31 34 35 36 11 31 34 35 36 26 34 35 36 37 24 34 35 36 37 25 35 36 37 38 24 35 36 37 38 25 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb45a4_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 11 12 0.00000 1 15 2 3 4 5 15 16 17 18 19 20 21 25 26 27 28 2 FC10 11 12 -0.10000 0 13 3 4 5 6 7 13 15 16 18 19 25 27 28 3 FHC0 17 1 0.10000 1 5 4 5 15 18 27 4 FC10A 11 12 0.00000 1 12 5 6 7 8 9 13 14 15 16 17 18 27 5 FC1 11 12 -0.10000 0 8 6 7 8 9 10 13 15 16 6 FHC1 17 1 0.10000 1 4 7 8 9 15 7 FC2 11 12 -0.10000 0 6 8 9 10 13 14 15 8 FHC2 17 1 0.10000 1 3 9 10 13 9 FC3 11 12 0.00000 1 7 10 11 12 13 14 15 16 10 FN3 6 14 -0.83000 0 5 11 12 13 14 15 11 FH31 18 1 0.41500 0 1 12 12 FH32 18 1 0.41500 1 0 13 FC4 11 12 -0.10000 0 5 14 15 16 17 18 14 FHC4 17 1 0.10000 1 2 15 16 15 FC4A 11 12 0.15000 0 4 16 17 18 19 16 FN5 8 14 0.28500 0 6 17 18 19 20 21 27 17 FH5 18 1 0.41500 0 2 18 19 18 FC5A 11 12 0.15000 1 7 19 20 21 22 25 27 28 19 FC6 11 12 -0.10000 0 6 20 21 22 25 26 27 20 FHC6 17 1 0.10000 1 3 21 22 25 21 FC7 11 12 0.00000 1 7 22 23 24 25 26 27 28 22 FN7 6 14 -0.83000 0 5 23 24 25 26 27 23 FH71 18 1 0.41500 0 1 24 24 FH72 18 1 0.41500 1 0 25 FC8 11 12 -0.10000 0 3 26 27 28 26 FHC8 17 1 0.10000 1 2 27 28 27 FC9 11 12 -0.10000 0 1 28 28 FHC9 17 1 0.10000 1 0 # bonds # NB 30 # IB JB MCB 1 2 15 1 18 15 1 27 15 2 3 3 2 4 15 4 5 15 4 15 15 5 6 3 5 7 15 7 8 3 7 9 15 9 10 8 9 13 15 10 11 2 10 12 2 13 14 3 13 15 15 15 16 16 16 17 2 16 18 16 18 19 15 19 20 3 19 21 15 21 22 8 21 25 15 22 23 2 22 24 2 25 26 3 25 27 15 27 28 3 # bond angles # NBA 48 # IB JB KB MCB 2 1 18 26 2 1 27 26 18 1 27 26 1 2 3 24 1 2 4 26 3 2 4 24 2 4 5 26 2 4 15 26 5 4 15 26 4 5 6 24 4 5 7 26 6 5 7 24 5 7 8 24 5 7 9 26 8 7 9 24 7 9 10 26 7 9 13 26 10 9 13 26 9 10 11 22 9 10 12 22 11 10 12 23 9 13 14 24 9 13 15 26 14 13 15 24 4 15 13 26 4 15 16 26 13 15 16 26 15 16 17 24 15 16 18 26 17 16 18 24 1 18 16 26 1 18 19 26 16 18 19 26 18 19 20 24 18 19 21 26 20 19 21 24 19 21 22 26 19 21 25 26 22 21 25 26 21 22 23 22 21 22 24 22 23 22 24 23 21 25 26 24 21 25 27 26 26 25 27 24 1 27 25 26 1 27 28 24 25 27 28 24 # 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 4 25 21 22 23 4 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb45a4_cof.dat SOL TYPE NADP # building block (residue, nucleotide, etc.) # RNME NADP # NMAT NLIN 58 0 #ATOM MAE MSAE #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 AP 27 31 0.76 0 6 2 3 4 5 6 10 2 AO1P 2 16 -0.635 0 3 3 4 5 3 AO2P 2 16 -0.635 0 2 4 5 4 AO5* 3 16 -0.36 1 3 5 10 11 5 O3P 3 16 -0.26 0 4 6 7 8 9 6 NP 27 31 0.76 0 4 7 8 9 34 7 NO1P 2 16 -0.635 0 2 8 9 8 NO2P 2 16 -0.635 0 1 9 9 NO5* 3 16 -0.36 1 2 34 35 10 AC5* 13 4 0 1 3 11 12 31 11 AC4* 12 3 0.16 0 5 12 13 28 31 32 12 AO4* 3 16 -0.36 0 4 13 14 28 31 13 AC1* 12 3 0.2 1 10 14 15 16 24 25 26 27 28 29 31 14 AN9 8 14 -0.2 0 9 15 16 17 20 24 25 26 27 28 15 AC4 11 12 0.2 1 10 16 17 18 19 20 21 24 25 26 27 16 AN3 8 14 -0.54 0 7 17 18 19 20 24 25 26 17 AC2 11 12 0.44 0 5 18 19 20 21 24 18 AH2 17 1 0.1 1 2 19 20 19 AN1 8 14 -0.54 0 4 20 21 24 25 20 AC6 11 12 0.54 1 6 21 22 23 24 25 26 21 AN6 6 14 -0.83 0 4 22 23 24 25 22 AH61 18 1 0.415 0 2 23 25 23 AH62 18 1 0.415 1 1 25 24 AC5 11 12 0 0 3 25 26 27 25 AN7 8 14 -0.54 0 2 26 27 26 AC8 11 12 0.44 0 1 27 27 AH8 17 1 0.1 1 0 28 AC2* 12 3 0.15 0 4 29 30 31 32 29 AO2* 3 16 -0.548 0 2 30 31 30 AH2* 18 1 0.398 1 0 31 AC3* 12 3 0.15 0 2 32 33 32 AO3* 3 16 -0.548 0 1 33 33 AH3* 18 1 0.398 1 0 34 NC5* 13 4 0 1 3 35 36 56 35 NC4* 12 3 0.16 0 5 36 37 53 56 57 36 NO4* 3 16 -0.36 0 4 37 38 53 56 37 NC1* 12 3 0.2 1 10 38 39 40 41 42 43 46 53 54 56 38 NN1 8 14 0.1 0 10 39 40 41 42 43 44 46 47 48 53 39 NC6 11 12 0.2 0 8 40 41 42 43 44 45 46 47 40 NH6 17 1 0.1 0 4 41 44 46 47 41 NC2 11 12 0.15 0 6 42 43 44 45 46 48 42 NH2 17 1 0.1 0 3 43 44 48 43 NC3 11 12 0 0 7 44 45 46 47 48 49 50 44 NC4 11 12 0.15 0 4 45 46 47 48 45 NH4 17 1 0.1 0 3 46 47 48 46 NC5 11 12 0.0 0 2 47 48 47 HC5 17 1 0.1 1 0 48 NC7 11 12 0.38 0 4 49 50 51 52 49 NO7 1 16 -0.38 1 1 50 50 NN7 6 14 -0.83 0 2 51 52 51 NH71 18 1 0.415 0 1 52 52 NH72 18 1 0.415 1 0 53 NC2* 12 3 0.15 0 4 54 55 56 57 54 NO2* 3 16 -0.548 0 2 55 56 55 NH2* 18 1 0.398 1 0 56 NC3* 12 3 0.15 0 2 57 58 57 NO3* 3 16 -0.548 0 1 58 58 NH3* 18 1 0.398 1 0 # NB 62 # IB JB MCB 1 2 23 1 3 23 1 4 27 1 5 27 4 10 19 5 6 27 6 7 23 6 8 23 6 9 27 9 34 19 10 11 25 11 12 19 11 31 25 12 13 19 13 14 21 13 28 25 14 15 9 14 26 9 15 16 11 15 24 15 16 17 6 17 18 3 17 19 6 19 20 11 20 21 8 20 24 15 21 22 2 21 23 2 24 25 9 25 26 9 26 27 3 28 29 19 28 31 25 29 30 1 31 32 19 32 33 1 34 35 25 35 36 19 35 56 25 36 37 19 37 38 22 37 53 25 38 39 16 38 41 16 39 40 3 39 46 15 41 42 3 41 43 15 43 44 15 43 48 26 44 45 3 44 46 15 46 47 3 48 49 4 48 50 8 50 51 2 50 52 2 53 54 19 53 56 25 54 55 1 56 57 19 57 58 1 # NBA 95 # IB JB KB MCB 2 1 3 28 2 1 4 13 2 1 5 13 3 1 4 13 3 1 5 13 4 1 5 4 1 4 10 25 1 5 6 25 5 6 7 13 5 6 8 13 5 6 9 4 7 6 8 28 7 6 9 13 8 6 9 13 6 9 34 25 4 10 11 8 10 11 12 8 10 11 31 7 12 11 31 8 11 12 13 9 12 13 14 8 12 13 28 8 14 13 28 8 13 14 15 36 13 14 26 36 15 14 26 6 14 15 16 38 14 15 24 6 16 15 24 26 15 16 17 26 16 17 18 24 16 17 19 26 18 17 19 24 17 19 20 26 19 20 21 26 19 20 24 26 21 20 24 26 20 21 22 22 20 21 23 22 22 21 23 23 15 24 20 26 15 24 25 6 20 24 25 38 24 25 26 6 14 26 25 6 14 26 27 35 25 26 27 35 13 28 29 8 13 28 31 7 29 28 31 8 28 29 30 11 11 31 28 7 11 31 32 8 28 31 32 8 31 32 33 11 9 34 35 8 34 35 36 8 34 35 56 7 36 35 56 8 35 36 37 9 36 37 38 8 36 37 53 8 38 37 53 7 37 38 39 26 37 38 41 26 39 38 41 26 38 39 40 24 38 39 46 26 40 39 46 24 38 41 42 24 38 41 43 26 42 41 43 24 41 43 44 26 41 43 48 26 44 43 48 26 43 44 45 24 43 44 46 26 45 44 46 24 39 46 44 26 39 46 47 24 44 46 47 24 43 48 49 29 43 48 50 18 49 48 50 32 48 50 51 22 48 50 52 22 51 50 52 23 37 53 54 8 37 53 56 7 54 53 56 8 53 54 55 11 35 56 53 7 35 56 57 8 53 56 57 8 56 57 58 11 # 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 # NDA 57 # IB JB KB LB MCB 5 1 4 10 24 5 1 4 10 25 4 1 5 6 24 4 1 5 6 25 1 4 10 11 11 1 4 10 11 26 1 5 6 9 24 1 5 6 9 25 5 6 9 34 24 5 6 9 34 25 6 9 34 35 11 6 9 34 35 26 4 10 11 12 22 4 10 11 12 23 4 10 11 31 7 4 10 11 31 17 31 11 12 13 14 10 11 31 28 17 10 11 31 32 7 12 11 31 28 7 12 11 31 32 8 11 12 13 28 14 12 13 14 15 6 12 13 28 29 8 12 13 28 31 7 12 13 28 31 17 14 13 28 29 7 24 20 21 22 4 13 28 29 30 12 13 28 31 11 17 13 28 31 32 7 29 28 31 11 7 29 28 31 32 8 11 31 32 33 12 9 34 35 36 22 9 34 35 36 23 9 34 35 56 7 9 34 35 56 17 56 35 36 37 14 34 35 56 53 17 34 35 56 57 7 36 35 56 53 7 36 35 56 57 8 35 36 37 53 14 36 37 38 41 6 36 37 53 54 8 36 37 53 56 7 36 37 53 56 17 38 37 53 54 7 41 43 48 50 1 43 48 50 51 4 37 53 54 55 12 37 53 56 35 17 37 53 56 57 7 54 53 56 35 7 54 53 56 57 8 35 56 57 58 12 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb45a4_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 27 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 27 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* 13 4 0.00000 1 3 11 12 31 11 AC4* 12 3 0.16000 0 5 12 13 28 31 32 12 AO4* 3 16 -0.36000 0 4 13 14 28 31 13 AC1* 12 3 0.20000 1 10 14 15 16 24 25 26 27 28 29 31 14 AN9 8 14 -0.20000 0 9 15 16 17 20 24 25 26 27 28 15 AC4 11 12 0.20000 1 10 16 17 18 19 20 21 24 25 26 27 16 AN3 8 14 -0.54000 0 7 17 18 19 20 24 25 26 17 AC2 11 12 0.44000 0 5 18 19 20 21 24 18 AH2 17 1 0.10000 1 2 19 20 19 AN1 8 14 -0.54000 0 4 20 21 24 25 20 AC6 11 12 0.54000 1 6 21 22 23 24 25 26 21 AN6 6 14 -0.83000 0 4 22 23 24 25 22 AH61 18 1 0.41500 0 2 23 25 23 AH62 18 1 0.41500 1 1 25 24 AC5 11 12 0.00000 0 3 25 26 27 25 AN7 8 14 -0.54000 0 2 26 27 26 AC8 11 12 0.44000 0 1 27 27 AH8 17 1 0.10000 1 0 28 AC2* 12 3 0.15000 0 4 29 30 31 32 29 AO2* 3 16 -0.54800 0 2 30 31 30 AH2* 18 1 0.39800 1 0 31 AC3* 12 3 0.15000 0 2 32 33 32 AO3* 3 16 -0.54800 0 1 33 33 AH3* 18 1 0.39800 1 0 34 NC5* 13 4 0.00000 1 3 35 36 55 35 NC4* 12 3 0.16000 0 5 36 37 52 55 56 36 NO4* 3 16 -0.36000 0 4 37 38 52 55 37 NC1* 12 3 0.20000 1 10 38 39 40 41 42 43 45 52 53 55 38 NN1 8 14 -0.20000 0 10 39 40 41 42 43 44 45 46 47 52 39 NC6 11 12 0.10000 0 7 40 41 42 43 44 45 46 40 NH6 17 1 0.10000 1 4 41 44 45 46 41 NC2 11 12 -0.10000 0 5 42 43 44 45 47 42 NH2 17 1 0.10000 1 3 43 44 47 43 NC3 11 12 0.00000 0 6 44 45 46 47 48 49 44 NC4 44 4 0.00000 1 3 45 46 47 45 NC5 11 12 -0.10000 0 2 46 47 46 HC5 17 1 0.10000 1 0 47 NC7 11 12 0.38000 0 4 48 49 50 51 48 NO7 1 16 -0.38000 1 1 49 49 NN7 6 14 -0.83000 0 2 50 51 50 NH71 18 1 0.41500 0 1 51 51 NH72 18 1 0.41500 1 0 52 NC2* 12 3 0.15000 0 4 53 54 55 56 53 NO2* 3 16 -0.54800 0 2 54 55 54 NH2* 18 1 0.39800 1 0 55 NC3* 12 3 0.15000 0 2 56 57 56 NO3* 3 16 -0.54800 0 1 57 57 NH3* 18 1 0.39800 1 0 # bonds # NB 61 # IB JB MCB 1 2 23 1 3 23 1 4 27 1 5 27 4 10 19 5 6 27 6 7 23 6 8 23 6 9 27 9 34 19 10 11 25 11 12 19 11 31 25 12 13 19 13 14 21 13 28 25 14 15 9 14 26 9 15 16 11 15 24 15 16 17 6 17 18 3 17 19 6 19 20 11 20 21 8 20 24 15 21 22 2 21 23 2 24 25 9 25 26 9 26 27 3 28 29 19 28 31 25 29 30 1 31 32 19 32 33 1 34 35 25 35 36 19 35 55 25 36 37 19 37 38 22 37 52 25 38 39 16 38 41 16 39 40 3 39 45 15 41 42 3 41 43 15 43 44 14 43 47 26 44 45 14 45 46 3 47 48 4 47 49 8 49 50 2 49 51 2 52 53 19 52 55 25 53 54 1 55 56 19 56 57 1 # bond angles # NBA 93 # IB JB KB MCB 2 1 3 28 2 1 4 13 2 1 5 13 3 1 4 13 3 1 5 13 4 1 5 4 1 4 10 25 1 5 6 25 5 6 7 13 5 6 8 13 5 6 9 4 7 6 8 28 7 6 9 13 8 6 9 13 6 9 34 25 4 10 11 8 10 11 12 8 10 11 31 7 12 11 31 8 11 12 13 9 12 13 14 8 12 13 28 8 14 13 28 8 13 14 15 36 13 14 26 36 15 14 26 6 14 15 16 38 14 15 24 6 16 15 24 26 15 16 17 26 16 17 18 24 16 17 19 26 18 17 19 24 17 19 20 26 19 20 21 26 19 20 24 26 21 20 24 26 20 21 22 22 20 21 23 22 22 21 23 23 15 24 20 26 15 24 25 6 20 24 25 38 24 25 26 6 14 26 25 6 14 26 27 35 25 26 27 35 13 28 29 8 13 28 31 7 29 28 31 8 28 29 30 11 11 31 28 7 11 31 32 8 28 31 32 8 31 32 33 11 9 34 35 8 34 35 36 8 34 35 55 7 36 35 55 8 35 36 37 9 36 37 38 8 36 37 52 8 38 37 52 7 37 38 39 26 37 38 41 26 39 38 41 26 38 39 40 24 38 39 45 26 40 39 45 24 38 41 42 24 38 41 43 26 42 41 43 24 41 43 44 26 41 43 47 26 44 43 47 26 43 44 45 26 39 45 44 26 39 45 46 24 44 45 46 24 43 47 48 29 43 47 49 18 48 47 49 32 47 49 50 22 47 49 51 22 50 49 51 23 37 52 53 8 37 52 55 7 53 52 55 8 52 53 54 11 35 55 52 7 35 55 56 8 52 55 56 8 55 56 57 11 # improper dihedrals # NIDA 39 # IB JB KB LB MCB 31 10 12 11 2 28 12 14 13 2 14 13 15 26 1 15 14 16 24 1 15 14 26 25 1 15 16 17 19 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 15 24 25 26 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 14 15 24 25 1 26 14 25 27 1 28 29 31 13 2 31 28 32 11 2 55 34 36 35 2 52 36 38 37 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 53 55 37 2 55 52 56 35 2 # dihedrals # NDA 57 # IB JB KB LB MCB 4 1 5 6 24 4 1 5 6 25 5 1 4 10 24 5 1 4 10 25 1 4 10 11 11 1 4 10 11 26 4 10 11 31 17 4 10 11 31 7 4 10 11 12 22 4 10 11 12 23 10 11 31 28 17 10 11 31 32 7 12 11 31 28 7 12 11 31 32 8 13 28 31 11 17 13 28 31 32 7 29 28 31 11 7 29 28 31 32 8 12 13 28 31 17 12 13 28 31 7 14 13 28 29 7 12 13 28 29 8 31 11 12 13 14 11 12 13 28 14 13 28 29 30 12 11 31 32 33 12 12 13 14 15 6 24 20 21 22 4 1 5 6 9 24 1 5 6 9 25 5 6 9 34 24 5 6 9 34 25 6 9 34 35 11 6 9 34 35 26 9 34 35 55 17 9 34 35 55 7 9 34 35 36 22 9 34 35 36 23 34 35 55 52 17 34 35 55 56 7 36 35 55 52 7 36 35 55 56 8 37 52 55 35 17 37 52 55 56 7 53 52 55 35 7 53 52 55 56 8 36 37 52 55 17 36 37 52 55 7 38 37 52 53 7 36 37 52 53 8 55 35 36 37 14 35 36 37 52 14 37 52 53 54 12 35 55 56 57 12 36 37 38 41 6 41 43 47 49 1 43 47 49 50 4 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb45a4_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 27 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 27 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* 13 4 0.00000 1 3 11 12 35 11 AC4* 12 3 0.16000 0 5 12 13 28 35 36 12 AO4* 3 16 -0.36000 0 4 13 14 28 35 13 AC1* 12 3 0.20000 1 10 14 15 16 24 25 26 27 28 29 35 14 AN9 8 14 -0.20000 0 9 15 16 17 20 24 25 26 27 28 15 AC4 11 12 0.20000 1 10 16 17 18 19 20 21 24 25 26 27 16 AN3 8 14 -0.54000 0 7 17 18 19 20 24 25 26 17 AC2 11 12 0.44000 0 5 18 19 20 21 24 18 AH2 17 1 0.10000 1 2 19 20 19 AN1 8 14 -0.54000 0 4 20 21 24 25 20 AC6 11 12 0.54000 1 6 21 22 23 24 25 26 21 AN6 6 14 -0.83000 0 4 22 23 24 25 22 AH61 18 1 0.41500 0 2 23 25 23 AH62 18 1 0.41500 1 1 25 24 AC5 11 12 0.00000 1 3 25 26 27 25 AN7 8 14 -0.54000 0 2 26 27 26 AC8 11 12 0.44000 0 1 27 27 AH8 17 1 0.10000 1 0 28 AC2* 12 3 0.15000 0 4 29 30 35 36 # exclude AH8* from all oxygens 29 AO2* 3 16 -0.36000 0 6 30 31 32 33 34 35 30 AP2* 27 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* 18 1 0.39800 1 0 35 AC3* 12 3 0.15000 0 2 36 37 36 AO3* 3 16 -0.54800 0 1 37 37 AH3* 18 1 0.39800 1 0 38 NC5* 13 4 0.00000 1 3 39 40 59 39 NC4* 12 3 0.16000 0 5 40 41 56 59 60 40 NO4* 3 16 -0.36000 0 4 41 42 56 59 41 NC1* 12 3 0.20000 1 10 42 43 44 45 46 47 49 56 57 59 42 NN1 8 14 -0.20000 0 10 43 44 45 46 47 48 49 50 51 56 43 NC6 11 12 0.10000 0 7 44 45 46 47 48 49 50 44 NH6 17 1 0.10000 1 4 45 48 49 50 45 NC2 11 12 -0.10000 0 5 46 47 48 49 51 46 NH2 17 1 0.10000 1 3 47 48 51 47 NC3 11 12 0.00000 0 6 48 49 50 51 52 53 48 NC4 44 4 0.00000 1 3 49 50 51 49 NC5 11 12 -0.10000 0 2 50 51 50 NH5 17 1 0.10000 1 0 51 NC7 11 12 0.38000 0 4 52 53 54 55 52 NO7 1 16 -0.38000 1 1 53 53 NN7 6 14 -0.83000 0 2 54 55 54 NH71 18 1 0.41500 0 1 55 55 NH72 18 1 0.41500 1 0 56 NC2* 12 3 0.15000 0 4 57 58 59 60 57 NO2* 3 16 -0.54800 0 2 58 59 58 NH2* 18 1 0.39800 1 0 59 NC3* 12 3 0.15000 0 2 60 61 60 NO3* 3 16 -0.54800 0 1 61 61 NH3* 18 1 0.39800 1 0 # bonds # NB 65 # IB JB MCB 1 2 23 1 3 23 1 4 27 1 5 27 4 10 19 5 6 27 6 7 23 6 8 23 6 9 27 9 38 19 10 11 25 11 12 19 11 35 25 12 13 19 13 14 21 13 28 25 14 15 9 14 26 9 15 16 11 15 24 15 16 17 6 17 18 3 17 19 6 19 20 11 20 21 8 20 24 15 21 22 2 21 23 2 24 25 9 25 26 9 26 27 3 28 29 19 28 35 25 29 30 27 30 31 23 30 32 23 30 33 27 33 34 1 35 36 19 36 37 1 38 39 25 39 40 19 39 59 25 40 41 19 41 42 22 41 56 25 42 43 16 42 45 16 43 44 3 43 49 15 45 46 3 45 47 15 47 48 14 47 51 26 48 49 14 49 50 3 51 52 4 51 53 8 53 54 2 53 55 2 56 57 19 56 59 25 57 58 1 59 60 19 60 61 1 # bond angles # NBA 100 # IB JB KB MCB 2 1 3 28 2 1 4 13 2 1 5 13 3 1 4 13 3 1 5 13 4 1 5 4 1 4 10 25 1 5 6 25 5 6 7 13 5 6 8 13 5 6 9 4 7 6 8 28 7 6 9 13 8 6 9 13 6 9 38 25 4 10 11 8 10 11 12 8 10 11 35 7 12 11 35 8 11 12 13 9 12 13 14 8 12 13 28 8 14 13 28 8 13 14 15 36 13 14 26 36 15 14 26 6 14 15 16 38 14 15 24 6 16 15 24 26 15 16 17 26 16 17 18 24 16 17 19 26 18 17 19 24 17 19 20 26 19 20 21 26 19 20 24 26 21 20 24 26 20 21 22 22 20 21 23 22 22 21 23 23 15 24 20 26 15 24 25 6 20 24 25 38 24 25 26 6 14 26 25 6 14 26 27 35 25 26 27 35 13 28 29 8 13 28 35 7 29 28 35 8 28 29 30 25 29 30 31 13 29 30 32 13 29 30 33 4 31 30 32 28 31 30 33 13 32 30 33 13 30 33 34 11 11 35 28 7 11 35 36 8 28 35 36 8 35 36 37 11 9 38 39 8 38 39 40 8 38 39 59 7 40 39 59 8 39 40 41 9 40 41 42 8 40 41 56 8 42 41 56 7 41 42 43 26 41 42 45 26 43 42 45 26 42 43 44 24 42 43 49 26 44 43 49 24 42 45 46 24 42 45 47 26 46 45 47 24 45 47 48 26 45 47 51 26 48 47 51 26 47 48 49 26 43 49 48 26 43 49 50 24 48 49 50 24 47 51 52 29 47 51 53 18 52 51 53 32 51 53 54 22 51 53 55 22 54 53 55 23 41 56 57 8 41 56 59 7 57 56 59 8 56 57 58 11 39 59 56 7 39 59 60 8 56 59 60 8 59 60 61 11 # improper dihedrals # NIDA 39 # IB JB KB LB MCB 35 10 12 11 2 28 12 14 13 2 14 13 15 26 1 15 14 16 24 1 15 14 26 25 1 15 16 17 19 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 15 24 25 26 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 14 15 24 25 1 26 14 25 27 1 28 29 35 13 2 35 28 36 11 2 59 38 40 39 2 56 40 42 41 2 56 57 59 41 2 59 56 60 39 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 # dihedrals # NDA 61 # IB JB KB LB MCB 4 1 5 6 24 4 1 5 6 25 5 1 4 10 24 5 1 4 10 25 1 4 10 11 11 1 4 10 11 26 4 10 11 35 17 4 10 11 35 7 4 10 11 12 22 4 10 11 12 23 10 11 35 28 17 10 11 35 36 7 12 11 35 28 7 12 11 35 36 8 13 28 35 11 17 13 28 35 36 7 29 28 35 11 7 29 28 35 36 8 12 13 28 35 17 12 13 28 35 7 14 13 28 29 7 12 13 28 29 8 35 11 12 13 14 11 12 13 28 14 13 28 29 30 12 28 29 30 33 24 28 29 30 33 25 29 30 33 34 24 29 30 33 34 25 11 35 36 37 12 12 13 14 15 6 24 20 21 22 4 1 5 6 9 24 1 5 6 9 25 5 6 9 38 24 5 6 9 38 25 6 9 38 39 11 6 9 38 39 26 9 38 39 59 17 9 38 39 59 7 9 38 39 40 22 9 38 39 40 23 38 39 59 56 17 38 39 59 60 7 40 39 59 56 7 40 39 59 60 8 41 56 59 39 17 41 56 59 60 7 57 56 59 39 7 57 56 59 60 8 40 41 56 59 17 40 41 56 59 7 42 41 56 57 7 40 41 56 57 8 59 39 40 41 14 39 40 41 56 14 41 56 57 58 12 39 59 60 61 12 40 41 42 45 6 45 47 51 53 1 47 51 53 54 4 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb45a4_cof.dat SOL TYPE NDPP # building block (residue, nucleotide, etc.) # RNME NDPP # NMAT NLIN 62 0 #ATOM MAE MSAE #ATOM ANM IACM MASS CGMICGM MAE MSAE 1 AP 27 31 0.76 0 6 2 3 4 5 6 10 2 AO1P 2 16 -0.635 0 3 3 4 5 3 AO2P 2 16 -0.635 0 2 4 5 4 AO5* 3 16 -0.36 1 3 5 10 11 5 O3P 3 16 -0.26 0 4 6 7 8 9 6 NP 27 31 0.76 0 4 7 8 9 38 7 NO1P 2 16 -0.635 0 2 8 9 8 NO2P 2 16 -0.635 0 1 9 9 NO5* 3 16 -0.36 1 2 38 39 10 AC5* 13 4 0 1 3 11 12 35 11 AC4* 12 3 0.16 0 5 12 13 28 35 36 12 AO4* 3 16 -0.36 0 4 13 14 28 35 13 AC1* 12 3 0.2 1 10 14 15 16 24 25 26 27 28 29 35 14 AN9 8 14 -0.2 0 9 15 16 17 20 24 25 26 27 28 15 AC4 11 12 0.2 1 10 16 17 18 19 20 21 24 25 26 27 16 AN3 8 14 -0.54 0 7 17 18 19 20 24 25 26 17 AC2 11 12 0.44 0 5 18 19 20 21 24 18 AH2 17 1 0.1 1 2 19 20 19 AN1 8 14 -0.54 0 4 20 21 24 25 20 AC6 11 12 0.54 1 6 21 22 23 24 25 26 21 AN6 6 14 -0.83 0 4 22 23 24 25 22 AH61 18 1 0.415 0 2 23 25 23 AH62 18 1 0.415 1 1 25 24 AC5 11 12 0 1 3 25 26 27 25 AN7 8 14 -0.54 0 2 26 27 26 AC8 11 12 0.44 0 1 27 27 AH8 17 1 0.1 1 0 28 AC2* 12 3 0.15 0 4 29 30 35 36 29 AO2* 3 16 -0.36 0 6 30 31 32 33 34 35 30 AP2* 27 31 0.63 0 4 31 32 33 34 31 AO6* 2 16 -0.635 0 3 32 33 34 32 AO7* 2 16 -0.635 0 2 33 34 33 AO8* 3 16 -0.548 0 1 34 34 AH8* 18 1 0.398 1 0 35 AC3* 12 3 0.15 0 2 36 37 36 AO3* 3 16 -0.548 0 1 37 37 AH3* 18 1 0.398 1 0 38 NC5* 13 4 0 1 3 39 40 60 39 NC4* 12 3 0.16 0 5 40 41 57 60 61 40 NO4* 3 16 -0.36 0 4 41 42 57 60 41 NC1* 12 3 0.2 1 10 42 43 44 45 46 47 50 57 58 60 42 NN1 8 14 0.1 0 10 43 44 45 46 47 48 50 51 52 57 43 NC6 11 12 0.2 0 8 44 45 46 47 48 49 50 51 44 NH6 17 1 0.1 0 4 45 48 50 51 45 NC2 11 12 0.150 0 6 46 47 48 49 50 52 46 NH2 17 1 0.1 0 3 47 48 52 47 NC3 11 12 0 0 7 48 49 50 51 52 53 54 48 NC4 11 12 0.15 0 4 49 50 51 52 49 NH4 17 1 0.1 0 3 50 51 52 50 NC5 11 12 0.0 0 2 51 52 51 NH5 17 1 0.1 1 0 52 NC7 11 12 0.38 0 4 53 54 55 56 53 NO7 1 16 -0.38 1 1 54 54 NN7 6 14 -0.83 0 2 55 56 55 NH71 18 1 0.415 0 1 56 56 NH72 18 1 0.415 1 0 57 NC2* 12 3 0.15 0 4 58 59 60 61 58 NO2* 3 16 -0.548 0 2 59 60 59 NH2* 18 1 0.398 1 0 60 NC3* 12 3 0.15 0 2 61 62 61 NO3* 3 16 -0.548 0 1 62 62 NH3* 18 1 0.398 1 0 # NB 66 # IB JB MCB 1 2 23 1 3 23 1 4 27 1 5 27 4 10 19 5 6 27 6 7 23 6 8 23 6 9 27 9 38 19 10 11 25 11 12 19 11 35 25 12 13 19 13 14 21 13 28 25 14 15 9 14 26 9 15 16 11 15 24 15 16 17 6 17 18 3 17 19 6 19 20 11 20 21 8 20 24 15 21 22 2 21 23 2 24 25 9 25 26 9 26 27 3 28 29 19 28 35 25 29 30 27 30 31 23 30 32 23 30 33 27 33 34 1 35 36 19 36 37 1 38 39 25 39 40 19 39 60 25 40 41 19 41 42 22 41 57 25 42 43 16 42 45 16 43 44 3 43 50 15 45 46 3 45 47 15 47 48 15 47 52 26 48 49 3 48 50 15 50 51 3 52 53 4 52 54 8 54 55 2 54 56 2 57 58 19 57 60 25 58 59 1 60 61 19 61 62 1 # NBA 102 # IB JB KB MCB 2 1 3 28 2 1 4 13 2 1 5 13 3 1 4 13 3 1 5 13 4 1 5 4 1 4 10 25 1 5 6 25 5 6 7 13 5 6 8 13 5 6 9 4 7 6 8 28 7 6 9 13 8 6 9 13 6 9 38 25 4 10 11 8 10 11 12 8 10 11 35 7 12 11 35 8 11 12 13 9 12 13 14 8 12 13 28 8 14 13 28 8 13 14 15 36 13 14 26 36 15 14 26 6 14 15 16 38 14 15 24 6 16 15 24 26 15 16 17 26 16 17 18 24 16 17 19 26 18 17 19 24 17 19 20 26 19 20 21 26 19 20 24 26 21 20 24 26 20 21 22 22 20 21 23 22 22 21 23 23 15 24 20 26 15 24 25 6 20 24 25 38 24 25 26 6 14 26 25 6 14 26 27 35 25 26 27 35 13 28 29 8 13 28 35 7 29 28 35 8 28 29 30 25 29 30 31 13 29 30 32 13 29 30 33 4 31 30 32 28 31 30 33 13 32 30 33 13 30 33 34 11 11 35 28 7 11 35 36 8 28 35 36 8 35 36 37 11 9 38 39 8 38 39 40 8 38 39 60 7 40 39 60 8 39 40 41 9 40 41 42 8 40 41 57 8 42 41 57 7 41 42 43 26 41 42 45 26 43 42 45 26 42 43 44 24 42 43 50 26 44 43 50 24 42 45 46 24 42 45 47 26 46 45 47 24 45 47 48 26 45 47 52 26 48 47 52 26 47 48 49 24 47 48 50 26 49 48 50 24 43 50 48 26 43 50 51 24 48 50 51 24 47 52 53 29 47 52 54 18 53 52 54 32 52 54 55 22 52 54 56 22 55 54 56 23 41 57 58 8 41 57 60 7 58 57 60 8 57 58 59 11 39 60 57 7 39 60 61 8 57 60 61 8 60 61 62 11 # 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 # NDA 61 # IB JB KB LB MCB 5 1 4 10 24 5 1 4 10 25 4 1 5 6 24 4 1 5 6 25 1 4 10 11 11 1 4 10 11 26 1 5 6 9 24 1 5 6 9 25 5 6 9 38 24 5 6 9 38 25 6 9 38 39 11 6 9 38 39 26 4 10 11 12 22 4 10 11 12 23 4 10 11 35 7 4 10 11 35 17 35 11 12 13 14 10 11 35 28 17 10 11 35 36 7 12 11 35 28 7 12 11 35 36 8 11 12 13 28 14 12 13 14 15 6 12 13 28 29 8 12 13 28 35 7 12 13 28 35 17 14 13 28 29 7 24 20 21 22 4 13 28 29 30 12 13 28 35 11 17 13 28 35 36 7 29 28 35 11 7 29 28 35 36 8 28 29 30 33 24 28 29 30 33 25 29 30 33 34 24 29 30 33 34 25 11 35 36 37 12 9 38 39 40 22 9 38 39 40 23 9 38 39 60 7 9 38 39 60 17 60 39 40 41 14 38 39 60 57 17 38 39 60 61 7 40 39 60 57 7 40 39 60 61 8 39 40 41 57 14 40 41 42 45 6 40 41 57 58 8 40 41 57 60 7 40 41 57 60 17 42 41 57 58 7 45 47 52 54 1 47 52 54 55 4 41 57 58 59 12 41 57 60 39 17 41 57 60 61 7 58 57 60 39 7 58 57 60 61 8 39 60 61 62 12 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb45a4_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 27 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 18 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 27 31 1.02000 0 5 8 9 10 11 41 8 NO1P 3 16 -0.54800 0 3 9 10 11 9 NH1P 18 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* 13 4 0.00000 1 3 13 14 38 13 AC4* 12 3 0.16000 0 5 14 15 30 38 39 14 AO4* 3 16 -0.36000 0 4 15 16 30 38 15 AC1* 12 3 0.20000 1 10 16 17 18 26 27 28 29 30 31 38 16 AN9 8 14 -0.20000 0 9 17 18 19 22 26 27 28 29 30 17 AC4 11 12 0.20000 1 10 18 19 20 21 22 23 26 27 28 29 18 AN3 8 14 -0.36000 0 7 19 20 21 22 26 27 28 19 AC2 11 12 0.26000 0 5 20 21 22 23 26 20 AH2 17 1 0.10000 1 2 21 22 21 AN1 8 14 -0.36000 0 4 22 23 26 27 22 AC6 11 12 0.36000 1 6 23 24 25 26 27 28 23 AN6 6 14 -0.83000 0 4 24 25 26 27 24 AH61 18 1 0.41500 0 1 25 25 AH62 18 1 0.41500 1 0 26 AC5 11 12 0.00000 0 3 27 28 29 27 AN7 8 14 -0.36000 0 2 28 29 28 AC8 11 12 0.26000 0 1 29 29 AH8 17 1 0.10000 1 0 30 AC2* 12 3 0.15000 0 4 31 32 38 39 31 AO2* 3 16 -0.36000 0 5 32 33 34 36 38 32 AP2* 27 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* 18 1 0.39800 0 0 36 AO8* 3 16 -0.54800 0 1 37 37 AH8* 18 1 0.39800 1 0 38 AC3* 12 3 0.15000 0 2 39 40 39 AO3* 3 16 -0.54800 0 1 40 40 AH3* 18 1 0.39800 1 0 41 NC5* 13 4 0.00000 1 3 42 43 62 42 NC4* 12 3 0.16000 0 5 43 44 59 62 63 43 NO4* 3 16 -0.36000 0 4 44 45 59 62 44 NC1* 12 3 0.20000 1 10 45 46 47 48 49 50 52 59 60 62 45 NN1 8 14 -0.20000 0 10 46 47 48 49 50 51 52 53 54 59 46 NC6 11 12 0.10000 0 7 47 48 49 50 51 52 53 47 NH6 17 1 0.10000 1 4 48 51 52 53 48 NC2 11 12 -0.10000 0 5 49 50 51 52 54 49 NH2 17 1 0.10000 1 3 50 51 54 50 NC3 11 12 0.00000 0 6 51 52 53 54 55 56 51 NC4 44 4 0.00000 0 3 52 53 54 52 NC5 11 12 -0.10000 0 2 53 54 53 NH5 17 1 0.10000 1 0 54 NC7 11 12 0.38000 0 4 55 56 57 58 55 NO7 1 16 -0.38000 1 1 56 56 NN7 6 14 -0.83000 0 2 57 58 57 NH71 18 1 0.41500 0 1 58 58 NH72 18 1 0.41500 1 0 59 NC2* 12 3 0.15000 0 4 60 61 62 63 60 NO2* 3 16 -0.54800 0 2 61 62 61 NH2* 18 1 0.39800 1 0 62 NC3* 12 3 0.15000 0 2 63 64 63 NO3* 3 16 -0.54800 0 1 64 64 NH3* 18 1 0.39800 1 0 # bonds # NB 68 # IB JB MCB 1 2 27 1 4 23 1 5 27 1 6 27 2 3 1 5 12 19 6 7 27 7 8 27 7 10 23 7 11 27 8 9 1 11 41 19 12 13 25 13 14 19 13 38 25 14 15 19 15 16 21 15 30 25 16 17 9 16 28 9 17 18 11 17 26 15 18 19 6 19 20 3 19 21 6 21 22 11 22 23 8 22 26 15 23 24 2 23 25 2 26 27 9 27 28 9 28 29 3 30 31 19 30 38 25 31 32 27 32 33 23 32 34 27 32 36 27 34 35 1 36 37 1 38 39 19 39 40 1 41 42 25 42 43 19 42 62 25 43 44 19 44 45 22 44 59 25 45 46 16 45 48 16 46 47 3 46 52 15 48 49 3 48 50 15 50 51 14 50 54 26 51 52 14 52 53 3 54 55 4 54 56 8 56 57 2 56 58 2 59 60 19 59 62 25 60 61 1 62 63 19 63 64 1 # bond angles # NBA 103 # IB JB KB MCB 2 1 4 13 2 1 5 13 2 1 6 13 4 1 5 13 4 1 6 13 5 1 6 13 1 2 3 11 1 5 12 25 1 6 7 25 6 7 8 13 6 7 10 13 6 7 11 13 8 7 10 13 8 7 11 13 10 7 11 13 7 8 9 11 7 11 41 25 5 12 13 8 12 13 14 8 12 13 38 7 14 13 38 8 13 14 15 9 14 15 16 8 14 15 30 8 16 15 30 8 15 16 17 36 15 16 28 36 17 16 28 6 16 17 18 38 16 17 26 6 18 17 26 26 17 18 19 26 18 19 20 24 18 19 21 26 20 19 21 24 19 21 22 26 21 22 23 26 21 22 26 26 23 22 26 26 22 23 24 22 22 23 25 22 24 23 25 23 17 26 22 26 17 26 27 6 22 26 27 38 26 27 28 6 16 28 27 6 16 28 29 35 27 28 29 35 15 30 31 8 15 30 38 7 31 30 38 8 30 31 32 25 31 32 33 13 31 32 34 13 31 32 36 13 33 32 34 13 33 32 36 13 34 32 36 13 32 34 35 11 32 36 37 11 13 38 30 7 13 38 39 8 30 38 39 8 38 39 40 11 11 41 42 8 41 42 43 8 41 42 62 7 43 42 62 8 42 43 44 9 43 44 45 8 43 44 59 8 45 44 59 7 44 45 46 26 44 45 48 26 46 45 48 26 45 46 47 24 45 46 52 26 47 46 52 24 45 48 49 24 45 48 50 26 49 48 50 24 48 50 51 26 48 50 54 26 51 50 54 26 50 51 52 26 46 52 51 26 46 52 53 24 51 52 53 24 50 54 55 29 50 54 56 18 55 54 56 32 54 56 57 22 54 56 58 22 57 56 58 23 44 59 60 8 44 59 62 7 60 59 62 8 59 60 61 11 42 62 59 7 42 62 63 8 59 62 63 8 62 63 64 11 # 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 24 5 1 2 3 25 6 1 5 12 24 6 1 5 12 25 5 1 6 7 24 5 1 6 7 25 1 5 12 13 11 1 5 12 13 26 1 6 7 11 24 1 6 7 11 25 11 7 8 9 24 11 7 8 9 25 6 7 11 41 24 6 7 11 41 25 7 11 41 42 11 7 11 41 42 26 5 12 13 14 22 5 12 13 14 23 5 12 13 38 7 5 12 13 38 17 38 13 14 15 14 12 13 38 30 17 12 13 38 39 7 14 13 38 30 7 14 13 38 39 8 13 14 15 30 14 14 15 16 17 6 14 15 30 31 8 14 15 30 38 7 14 15 30 38 17 16 15 30 31 7 26 22 23 24 4 15 30 31 32 12 15 30 38 13 17 15 30 38 39 7 31 30 38 13 7 31 30 38 39 8 30 31 32 36 24 30 31 32 36 25 31 32 34 35 24 31 32 34 35 25 31 32 36 37 24 31 32 36 37 25 13 38 39 40 12 11 41 42 43 22 11 41 42 43 23 11 41 42 62 7 11 41 42 62 17 62 42 43 44 14 41 42 62 59 17 41 42 62 63 7 43 42 62 59 7 43 42 62 63 8 42 43 44 59 14 43 44 45 48 6 43 44 59 60 8 43 44 59 62 7 43 44 59 62 17 45 44 59 60 7 48 50 54 56 1 50 54 56 57 4 44 59 60 61 12 44 59 62 42 17 44 59 62 63 7 60 59 62 42 7 60 59 62 63 8 42 62 63 64 12 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb45a4_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 23 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 8 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 8 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 8 14 -0.10000 0 17 5 8 11 20 23 27 28 29 30 31 32 33 34 36 37 38 41 5 ND 8 14 -0.10000 1 16 6 7 8 11 20 23 29 32 36 37 38 39 40 41 42 43 6 CHA 11 12 -0.10000 0 11 7 8 9 10 11 13 38 39 40 41 43 7 HHA 17 1 0.10000 1 4 8 9 40 41 8 C1A 11 12 0.00000 0 8 9 10 11 12 13 18 40 41 9 C2A 11 12 0.00000 0 7 10 11 12 13 14 18 41 10 C3A 11 12 0.00000 0 6 11 12 13 18 19 20 11 C4A 11 12 0.00000 1 6 12 13 18 19 20 21 12 CMA 14 5 0.00000 1 2 13 18 13 CAA 13 4 0.00000 0 2 14 15 14 CBA 13 4 0.00000 1 3 15 16 17 15 CGA 11 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 11 12 -0.10000 0 6 19 20 21 22 23 24 19 HHB 17 1 0.10000 1 2 20 21 20 C1B 11 12 0.00000 0 6 21 22 23 24 25 27 21 C2B 11 12 0.00000 0 5 22 23 24 25 27 22 C3B 11 12 0.00000 0 7 23 24 25 26 27 28 29 23 C4B 11 12 0.00000 1 6 24 25 27 28 29 30 24 CMB 14 5 0.00000 1 1 25 25 CAB 16 3 0.00000 0 2 26 27 26 CBB 13 4 0.00000 1 0 27 CHC 11 12 -0.10000 0 6 28 29 30 31 32 33 28 HHC 17 1 0.10000 1 2 29 30 29 C1C 11 12 0.00000 0 6 30 31 32 33 34 36 30 C2C 11 12 0.00000 0 5 31 32 33 34 36 31 C3C 11 12 0.00000 0 7 32 33 34 35 36 37 38 32 C4C 11 12 0.00000 1 6 33 34 36 37 38 39 33 CMC 14 5 0.00000 1 1 34 34 CAC 16 3 0.00000 0 2 35 36 35 CBC 13 4 0.00000 1 0 36 CHD 11 12 -0.10000 0 6 37 38 39 40 41 42 37 HHD 17 1 0.10000 1 2 38 39 38 C1D 11 12 0.00000 0 5 39 40 41 42 43 39 C2D 11 12 0.00000 0 4 40 41 42 43 40 C3D 11 12 0.00000 0 4 41 42 43 44 41 C4D 11 12 0.00000 1 2 42 43 42 CMD 14 5 0.00000 1 1 43 43 CAD 13 4 0.00000 0 2 44 45 44 CBD 13 4 0.00000 1 3 45 46 47 45 CGD 11 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 34 1 3 34 1 4 34 1 5 34 2 8 13 2 11 13 3 20 13 3 23 13 4 29 13 4 32 13 5 38 13 5 41 13 6 7 3 6 8 16 6 41 16 8 9 16 9 10 16 9 13 26 10 11 16 10 12 26 11 18 16 13 14 26 14 15 26 15 16 5 15 17 5 18 19 3 18 20 16 20 21 16 21 22 16 21 24 26 22 23 16 22 25 26 23 27 16 25 26 11 27 28 3 27 29 16 29 30 16 30 31 16 30 33 26 31 32 16 31 34 26 32 36 16 34 35 11 36 37 3 36 38 16 38 39 16 39 40 16 39 42 26 40 41 16 40 43 26 43 44 26 44 45 26 45 46 5 45 47 5 # bond angles # NBA 88 # IB JB KB MCB 2 1 3 1 2 1 5 1 3 1 4 1 4 1 5 1 1 2 8 35 1 2 11 35 8 2 11 5 1 3 20 35 1 3 23 35 20 3 23 5 1 4 29 35 1 4 32 35 29 4 32 5 1 5 38 35 1 5 41 35 38 5 41 5 7 6 8 19 7 6 41 19 8 6 41 36 2 8 6 32 2 8 9 14 6 8 9 37 8 9 10 6 8 9 13 36 10 9 13 36 9 10 11 6 9 10 12 36 11 10 12 36 2 11 10 14 2 11 18 32 10 11 18 37 9 13 14 14 13 14 15 14 14 15 16 21 14 15 17 21 16 15 17 37 11 18 19 19 11 18 20 36 19 18 20 19 3 20 18 32 3 20 21 14 18 20 21 37 20 21 22 6 20 21 24 36 22 21 24 36 21 22 23 6 21 22 25 36 23 22 25 36 3 23 22 14 3 23 27 32 22 23 27 37 22 25 26 36 23 27 28 19 23 27 29 36 28 27 29 19 4 29 27 32 4 29 30 14 27 29 30 37 29 30 31 6 29 30 33 36 31 30 33 36 30 31 32 6 30 31 34 36 32 31 34 36 4 32 31 14 4 32 36 32 31 32 36 37 31 34 35 36 32 36 37 19 32 36 38 36 37 36 38 19 5 38 36 32 5 38 39 14 36 38 39 37 38 39 40 6 38 39 42 36 40 39 42 36 39 40 41 6 39 40 43 36 41 40 43 36 5 41 6 32 5 41 40 14 6 41 40 37 40 43 44 14 43 44 45 14 44 45 46 21 44 45 47 21 46 45 47 37 # 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 5 8 6 41 5 5 8 9 13 14 20 2 11 18 20 5 9 13 14 15 17 13 14 15 16 20 11 18 20 3 5 21 22 25 26 40 3 23 27 29 5 23 27 29 4 5 30 31 34 35 40 4 32 36 38 5 32 36 38 5 5 39 40 43 44 20 40 43 44 45 17 43 44 45 46 20 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb45a4_cof.dat SOL TYPE HEMC # building block (residue, nucleotide, etc.) # RNME HEMC # # Heme group with bound CO ligand # # 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 23 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 8 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 8 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 8 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 8 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 11 12 -0.10000 0 11 7 8 9 10 11 13 38 39 40 41 43 7 HHA 17 1 0.10000 1 4 8 9 40 41 8 C1A 11 12 0.00000 0 9 9 10 11 12 13 18 40 41 48 9 C2A 11 12 0.00000 0 7 10 11 12 13 14 18 41 10 C3A 11 12 0.00000 0 6 11 12 13 18 19 20 11 C4A 11 12 0.00000 1 7 12 13 18 19 20 21 48 12 CMA 14 5 0.00000 1 2 13 18 13 CAA 13 4 0.00000 0 2 14 15 14 CBA 13 4 0.00000 1 3 15 16 17 15 CGA 11 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 11 12 -0.10000 0 6 19 20 21 22 23 24 19 HHB 17 1 0.10000 1 2 20 21 20 C1B 11 12 0.00000 0 7 21 22 23 24 25 27 48 21 C2B 11 12 0.00000 0 5 22 23 24 25 27 22 C3B 11 12 0.00000 0 7 23 24 25 26 27 28 29 23 C4B 11 12 0.00000 1 7 24 25 27 28 29 30 48 24 CMB 14 5 0.00000 1 1 25 25 CAB 16 3 0.00000 0 2 26 27 26 CBB 13 4 0.00000 1 0 27 CHC 11 12 -0.10000 0 6 28 29 30 31 32 33 28 HHC 17 1 0.10000 1 2 29 30 29 C1C 11 12 0.00000 0 7 30 31 32 33 34 36 48 30 C2C 11 12 0.00000 0 5 31 32 33 34 36 31 C3C 11 12 0.00000 0 7 32 33 34 35 36 37 38 32 C4C 11 12 0.00000 1 7 33 34 36 37 38 39 48 33 CMC 14 5 0.00000 1 1 34 34 CAC 16 3 0.00000 0 2 35 36 35 CBC 13 4 0.00000 1 0 36 CHD 11 12 -0.10000 0 6 37 38 39 40 41 42 37 HHD 17 1 0.10000 1 2 38 39 38 C1D 11 12 0.00000 0 6 39 40 41 42 43 48 39 C2D 11 12 0.00000 0 4 40 41 42 43 40 C3D 11 12 0.00000 0 4 41 42 43 44 41 C4D 11 12 0.00000 1 3 42 43 48 42 CMD 14 5 0.00000 1 1 43 43 CAD 13 4 0.00000 0 2 44 45 44 CBD 13 4 0.00000 1 3 45 46 47 45 CGD 11 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 11 12 0.00000 0 1 49 49 O1C 1 16 0.00000 1 0 # bonds # NB 56 # IB JB MCB 1 2 34 1 3 34 1 4 34 1 5 34 1 48 49 2 8 13 2 11 13 3 20 13 3 23 13 4 29 13 4 32 13 5 38 13 5 41 13 6 7 3 6 8 16 6 41 16 8 9 16 9 10 16 9 13 26 10 11 16 10 12 26 11 18 16 13 14 26 14 15 26 15 16 5 15 17 5 18 19 3 18 20 16 20 21 16 21 22 16 21 24 26 22 23 16 22 25 26 23 27 16 25 26 11 27 28 3 27 29 16 29 30 16 30 31 16 30 33 26 31 32 16 31 34 26 32 36 16 34 35 11 36 37 3 36 38 16 38 39 16 39 40 16 39 42 26 40 41 16 40 43 26 43 44 26 44 45 26 45 46 5 45 47 5 48 49 50 # bond angles # NBA 93 # IB JB KB MCB 1 48 49 48 2 1 3 1 2 1 5 1 2 1 48 47 3 1 4 1 3 1 48 47 4 1 5 1 4 1 48 47 5 1 48 47 1 2 8 35 1 2 11 35 8 2 11 5 1 3 20 35 1 3 23 35 20 3 23 5 1 4 29 35 1 4 32 35 29 4 32 5 1 5 38 35 1 5 41 35 38 5 41 5 7 6 8 19 7 6 41 19 8 6 41 36 2 8 6 32 2 8 9 14 6 8 9 37 8 9 10 6 8 9 13 36 10 9 13 36 9 10 11 6 9 10 12 36 11 10 12 36 2 11 10 14 2 11 18 32 10 11 18 37 9 13 14 14 13 14 15 14 14 15 16 21 14 15 17 21 16 15 17 37 11 18 19 19 11 18 20 36 19 18 20 19 3 20 18 32 3 20 21 14 18 20 21 37 20 21 22 6 20 21 24 36 22 21 24 36 21 22 23 6 21 22 25 36 23 22 25 36 3 23 22 14 3 23 27 32 22 23 27 37 22 25 26 36 23 27 28 19 23 27 29 36 28 27 29 19 4 29 27 32 4 29 30 14 27 29 30 37 29 30 31 6 29 30 33 36 31 30 33 36 30 31 32 6 30 31 34 36 32 31 34 36 4 32 31 14 4 32 36 32 31 32 36 37 31 34 35 36 32 36 37 19 32 36 38 36 37 36 38 19 5 38 36 32 5 38 39 14 36 38 39 37 38 39 40 6 38 39 42 36 40 39 42 36 39 40 41 6 39 40 43 36 41 40 43 36 5 41 6 32 5 41 40 14 6 41 40 37 40 43 44 14 43 44 45 14 44 45 46 21 44 45 47 21 46 45 47 37 # 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 5 8 6 41 5 5 8 9 13 14 20 2 11 18 20 5 9 13 14 15 17 13 14 15 16 20 11 18 20 3 5 21 22 25 26 40 3 23 27 29 5 23 27 29 4 5 30 31 34 35 40 4 32 36 38 5 32 36 38 5 5 39 40 43 44 20 40 43 44 45 17 43 44 45 46 20 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb45a4_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* 12 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* 12 3 0.20000 1 10 4 5 6 7 8 9 14 16 17 19 4 N1 8 14 -0.20000 0 9 5 6 7 8 9 10 14 15 16 5 C6 11 12 0.10000 0 8 6 7 8 9 10 11 14 15 6 HC6 17 1 0.10000 1 4 7 10 14 15 7 C2 11 12 0.38000 0 5 8 9 10 11 14 8 O2 1 16 -0.38000 1 2 9 10 9 N3 8 14 -0.36000 0 4 10 11 14 15 10 C4 11 12 0.36000 1 5 11 12 13 14 15 11 N4 6 14 -0.83000 0 4 12 13 14 15 12 H41 18 1 0.41500 0 1 13 13 H42 18 1 0.41500 1 0 14 C5 11 12 -0.10000 0 1 15 15 HC5 17 1 0.10000 1 0 16 C2* 12 3 0.15000 0 4 17 18 19 20 17 O2* 3 16 -0.54800 0 2 18 19 18 H2* 18 1 0.39800 1 0 19 C3* 12 3 0.00000 1 3 20 21 25 20 O3* 3 16 -0.36000 0 4 21 22 26 29 21 SI1 27 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 27 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* 44 4 0.00000 1 0 26 C11 12 3 0.00000 0 3 27 28 29 27 C111 14 5 0.00000 0 1 28 28 C112 14 5 0.00000 1 0 29 C12 12 3 0.00000 0 2 30 31 30 C121 14 5 0.00000 0 1 31 31 C122 14 5 0.00000 1 0 32 C21 12 3 0.00000 0 3 33 34 35 33 C211 14 5 0.00000 0 1 34 34 C212 14 5 0.00000 1 0 35 C22 12 3 0.00000 0 2 36 37 36 C221 14 5 0.00000 0 1 37 37 C222 14 5 0.00000 1 0 # bonds # NB 39 # IB JB MCB 1 2 19 1 19 25 1 25 25 2 3 19 3 4 22 3 16 25 4 5 16 4 7 16 5 6 3 5 14 15 7 8 4 7 9 11 9 10 11 10 11 8 10 14 15 11 12 2 11 13 2 14 15 3 16 17 19 16 19 25 17 18 1 19 20 19 20 21 28 21 22 28 21 26 31 21 29 31 22 23 28 23 24 28 23 32 31 23 35 31 24 25 19 26 27 26 26 28 26 29 30 26 29 31 26 32 33 26 32 34 26 35 36 26 35 37 26 # bond angles # NBA 61 # IB JB KB MCB 2 1 19 8 2 1 25 8 19 1 25 7 1 2 3 9 2 3 4 8 2 3 16 8 4 3 16 7 3 4 5 26 3 4 7 26 5 4 7 26 4 5 6 24 4 5 14 26 6 5 14 24 4 7 8 26 4 7 9 26 8 7 9 26 7 9 10 26 9 10 11 26 9 10 14 26 11 10 14 26 10 11 12 22 10 11 13 22 12 11 13 23 5 14 10 26 5 14 15 24 10 14 15 24 3 16 17 8 3 16 19 7 17 16 19 8 16 17 18 11 1 19 16 7 1 19 20 8 16 19 20 8 19 20 21 25 20 21 22 11 20 21 26 11 20 21 29 11 22 21 26 11 22 21 29 11 26 21 29 11 21 22 23 39 22 23 24 11 22 23 32 11 22 23 35 11 24 23 32 11 24 23 35 11 32 23 35 11 23 24 25 25 1 25 24 8 21 26 27 12 21 26 28 12 27 26 28 14 21 29 30 12 21 29 31 12 30 29 31 14 23 32 33 12 23 32 34 12 33 32 34 14 23 35 36 12 23 35 37 12 36 35 37 14 # 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 14 2 1 19 16 7 2 1 19 20 8 25 1 19 16 17 25 1 19 20 7 2 1 25 24 22 2 1 25 24 23 19 1 25 24 7 19 1 25 24 17 1 2 3 16 14 2 3 4 7 6 2 3 16 17 8 2 3 16 19 7 2 3 16 19 17 4 3 16 17 7 9 10 11 12 4 3 16 17 18 12 3 16 19 1 17 3 16 19 20 7 17 16 19 1 7 17 16 19 20 8 1 19 20 21 14 19 20 21 22 14 20 21 22 23 14 20 21 26 27 17 20 21 29 30 17 21 22 23 24 14 22 23 24 25 14 24 23 32 33 17 24 23 35 36 17 23 24 25 1 26 23 24 25 1 11 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb45a4_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 8 14 -0.28000 0 10 2 3 4 7 8 12 13 15 17 18 2 HA1 18 1 0.28000 0 6 3 4 7 12 17 18 3 C2 11 12 0.00000 1 9 4 5 6 7 8 9 12 17 18 4 NA2 6 14 -0.83000 0 5 5 6 7 8 18 5 HA21 18 1 0.41500 0 1 6 6 HA22 18 1 0.41500 1 0 7 N3 8 14 -0.36000 0 5 8 9 12 13 18 8 C4 11 12 0.36000 1 8 9 10 11 12 13 14 17 18 9 NA4 6 14 -0.83000 0 5 10 11 12 13 18 10 HA41 18 1 0.41500 0 2 11 13 11 HA42 18 1 0.41500 1 1 13 12 C4A 11 12 0.00000 0 6 13 14 15 17 18 19 13 N5 8 14 -0.36000 0 6 14 15 16 17 18 19 14 C6 11 12 0.36000 1 6 15 16 17 18 19 20 15 C7 11 12 0.26000 0 4 16 17 18 19 16 HC7 17 1 0.10000 0 3 17 18 19 17 N8 8 14 -0.36000 0 2 18 19 18 C8A 11 12 0.00000 1 0 19 C9 13 4 0.00000 0 3 20 21 22 20 N10 10 14 0.00000 0 8 21 22 23 24 25 26 27 29 21 CM10 14 5 0.00000 1 1 22 22 C14 11 12 0.00000 1 9 23 24 25 26 27 28 29 30 31 23 C13 11 12 -0.10000 0 8 24 25 26 27 28 29 31 32 24 HC13 17 1 0.10000 1 4 25 27 28 31 25 C15 11 12 -0.10000 0 6 26 27 29 30 31 32 26 HC15 17 1 0.10000 1 3 29 30 31 27 C12 11 12 -0.10000 0 5 28 29 30 31 32 28 HC12 17 1 0.10000 1 3 29 31 32 29 C16 11 12 -0.10000 0 3 30 31 32 30 HC16 17 1 0.10000 1 2 31 32 31 C11 11 12 0.00000 1 3 32 33 34 32 C 11 12 0.38000 0 4 33 34 35 36 33 O 1 16 -0.38000 1 1 34 34 N 5 14 -0.28000 0 4 35 36 37 42 35 H 18 1 0.28000 1 1 36 36 CA 12 3 0.00000 0 5 37 38 42 43 44 37 CB 13 4 0.00000 0 3 38 39 42 38 CG 13 4 0.00000 1 3 39 40 41 39 CD 11 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 11 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 16 1 18 16 3 4 8 3 7 11 4 5 2 4 6 2 7 8 11 8 9 8 8 12 15 9 10 2 9 11 2 12 13 11 12 18 15 13 14 11 14 15 15 14 19 26 15 16 3 15 17 6 17 18 11 19 20 20 20 21 20 20 22 10 22 23 15 22 25 15 23 24 3 23 27 15 25 26 3 25 29 15 27 28 3 27 31 15 29 30 3 29 31 15 31 32 26 32 33 4 32 34 9 34 35 2 34 36 20 36 37 26 36 42 26 37 38 26 38 39 26 39 40 5 39 41 5 42 43 5 42 44 5 # bond angles # NBA 69 # IB JB KB MCB 2 1 3 24 2 1 18 24 3 1 18 26 1 3 4 26 1 3 7 26 4 3 7 26 3 4 5 22 3 4 6 22 5 4 6 23 3 7 8 26 7 8 9 26 7 8 12 26 9 8 12 26 8 9 10 22 8 9 11 22 10 9 11 23 8 12 13 26 8 12 18 26 13 12 18 26 12 13 14 26 13 14 15 26 13 14 19 26 15 14 19 26 14 15 16 24 14 15 17 26 16 15 17 24 15 17 18 26 1 18 12 26 1 18 17 26 12 18 17 26 14 19 20 14 19 20 21 19 19 20 22 32 21 20 22 22 20 22 23 26 20 22 25 26 23 22 25 26 22 23 24 24 22 23 27 26 24 23 27 24 22 25 26 24 22 25 29 26 26 25 29 24 23 27 28 24 23 27 31 26 28 27 31 24 25 29 30 24 25 29 31 26 30 29 31 24 27 31 29 26 27 31 32 26 29 31 32 26 31 32 33 29 31 32 34 18 33 32 34 32 32 34 35 31 32 34 36 30 35 34 36 17 34 36 37 12 34 36 42 12 37 36 42 12 36 37 38 14 37 38 39 14 38 39 40 21 38 39 41 21 40 39 41 37 36 42 43 21 36 42 44 21 43 42 44 37 # 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 4 12 8 9 10 4 13 14 19 20 20 14 19 20 22 19 19 20 22 23 4 27 31 32 34 1 31 32 34 36 4 32 34 36 42 19 34 36 37 38 17 34 36 42 43 20 36 37 38 39 17 37 38 39 40 20 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb45a4_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 8 14 -0.36000 0 10 2 3 6 7 8 10 11 13 15 16 2 C2 11 12 0.36000 1 10 3 4 5 6 7 8 9 10 15 16 3 NA2 6 14 -0.83000 0 6 4 5 6 7 8 16 4 HA21 18 1 0.41500 0 1 5 5 HA22 18 1 0.41500 1 0 6 N3 8 14 -0.28000 0 6 7 8 9 10 11 16 7 HA3 18 1 0.28000 1 3 8 9 10 8 C4 11 12 0.38000 0 6 9 10 11 12 15 16 9 OA4 1 16 -0.38000 1 3 10 11 16 10 C4A 11 12 0.00000 0 6 11 12 13 15 16 17 11 N5 8 14 -0.36000 0 6 12 13 14 15 16 17 12 C6 11 12 0.36000 1 6 13 14 15 16 17 18 13 C7 11 12 0.26000 0 4 14 15 16 17 14 HC7 17 1 0.10000 0 3 15 16 17 15 N8 8 14 -0.36000 0 2 16 17 16 C8A 11 12 0.00000 1 0 17 C9 13 4 0.00000 0 3 18 19 20 18 N10 10 14 -0.28000 0 8 19 20 21 22 23 24 25 27 19 H10 18 1 0.28000 1 1 20 20 C14 11 12 0.00000 1 9 21 22 23 24 25 26 27 28 29 21 C13 11 12 -0.10000 0 8 22 23 24 25 26 27 29 30 22 HC13 17 1 0.10000 1 4 23 25 26 29 23 C15 11 12 -0.10000 0 6 24 25 27 28 29 30 24 HC15 17 1 0.10000 1 3 27 28 29 25 C12 11 12 -0.10000 0 5 26 27 28 29 30 26 HC12 17 1 0.10000 1 3 27 29 30 27 C16 11 12 -0.10000 0 3 28 29 30 28 HC16 17 1 0.10000 1 2 29 30 29 C11 11 12 0.00000 1 3 30 31 32 30 C 11 12 0.38000 0 4 31 32 33 34 31 O 1 16 -0.38000 1 1 32 32 N 5 14 -0.28000 0 4 33 34 35 40 33 H 18 1 0.28000 1 1 34 34 CA 12 3 0.00000 0 5 35 36 40 41 42 35 CB 13 4 0.00000 0 3 36 37 40 36 CG 13 4 0.00000 1 3 37 38 39 37 CD 11 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 11 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 11 1 16 11 2 3 8 2 6 16 3 4 2 3 5 2 6 7 2 6 8 16 8 9 4 8 10 15 10 11 11 10 16 15 11 12 11 12 13 15 12 17 26 13 14 3 13 15 6 15 16 11 17 18 20 18 19 2 18 20 10 20 21 15 20 23 15 21 22 3 21 25 15 23 24 3 23 27 15 25 26 3 25 29 15 27 28 3 27 29 15 29 30 26 30 31 4 30 32 9 32 33 2 32 34 20 34 35 26 34 40 26 35 36 26 36 37 26 37 38 5 37 39 5 40 41 5 40 42 5 # bond angles # NBA 66 # IB JB KB MCB 2 1 16 26 1 2 3 26 1 2 6 26 3 2 6 26 2 3 4 22 2 3 5 22 4 3 5 23 2 6 7 24 2 6 8 26 7 6 8 24 6 8 9 26 6 8 10 26 9 8 10 26 8 10 11 26 8 10 16 26 11 10 16 26 10 11 12 26 11 12 13 26 11 12 17 26 13 12 17 26 12 13 14 24 12 13 15 26 14 13 15 24 13 15 16 26 1 16 10 26 1 16 15 26 10 16 15 26 12 17 18 14 17 18 19 19 17 18 20 32 19 18 20 22 18 20 21 26 18 20 23 26 21 20 23 26 20 21 22 24 20 21 25 26 22 21 25 24 20 23 24 24 20 23 27 26 24 23 27 24 21 25 26 24 21 25 29 26 26 25 29 24 23 27 28 24 23 27 29 26 28 27 29 24 25 29 27 26 25 29 30 26 27 29 30 26 29 30 31 29 29 30 32 18 31 30 32 32 30 32 33 31 30 32 34 30 33 32 34 17 32 34 35 12 32 34 40 12 35 34 40 12 34 35 36 14 35 36 37 14 36 37 38 21 36 37 39 21 38 37 39 37 34 40 41 21 34 40 42 21 41 40 42 37 # 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 4 11 12 17 18 20 12 17 18 20 19 17 18 20 21 4 25 29 30 32 1 29 30 32 34 4 30 32 34 40 19 32 34 35 36 17 32 34 40 41 20 34 35 36 37 17 35 36 37 38 20 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb45a4_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 8 14 -0.36000 0 11 2 3 6 7 8 10 11 13 14 15 16 2 C2 11 12 0.36000 1 10 3 4 5 6 7 8 9 10 14 16 3 NA2 6 14 -0.83000 0 6 4 5 6 7 8 16 4 HA21 18 1 0.41500 0 1 5 5 HA22 18 1 0.41500 1 0 6 N3 8 14 -0.28000 0 6 7 8 9 10 11 16 7 HA3 18 1 0.28000 1 3 8 9 10 8 C4 11 12 0.38000 0 6 9 10 11 12 14 16 9 OA4 1 16 -0.38000 1 3 10 11 16 10 C4A 11 12 0.00000 0 7 11 12 13 14 15 16 17 11 N5 8 14 -0.36000 0 5 12 13 14 16 17 12 C6 11 12 0.36000 1 6 13 14 15 16 17 18 13 C7 44 4 0.00000 0 4 14 15 16 17 14 N8 8 14 -0.28000 0 3 15 16 17 15 HA8 18 1 0.28000 0 1 16 16 C8A 11 12 0.00000 1 0 17 C9 13 4 0.00000 0 3 18 19 20 18 N10 10 14 -0.28000 0 8 19 20 21 22 23 24 25 27 19 H10 18 1 0.28000 1 1 20 20 C14 11 12 0.00000 1 9 21 22 23 24 25 26 27 28 29 21 C13 11 12 -0.10000 0 8 22 23 24 25 26 27 29 30 22 HC13 17 1 0.10000 1 4 23 25 26 29 23 C15 11 12 -0.10000 0 6 24 25 27 28 29 30 24 HC15 17 1 0.10000 1 3 27 28 29 25 C12 11 12 -0.10000 0 5 26 27 28 29 30 26 HC12 17 1 0.10000 1 3 27 29 30 27 C16 11 12 -0.10000 0 3 28 29 30 28 HC16 17 1 0.10000 1 2 29 30 29 C11 11 12 0.00000 1 3 30 31 32 30 C 11 12 0.38000 0 4 31 32 33 34 31 O 1 16 -0.38000 1 1 32 32 N 5 14 -0.28000 0 4 33 34 35 40 33 H 18 1 0.28000 1 1 34 34 CA 12 3 0.00000 0 5 35 36 40 41 42 35 CB 13 4 0.00000 0 3 36 37 40 36 CG 13 4 0.00000 1 3 37 38 39 37 CD 11 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 11 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 11 1 16 11 2 3 8 2 6 16 3 4 2 3 5 2 6 7 2 6 8 16 8 9 4 8 10 15 10 11 11 10 16 15 11 12 11 12 13 14 12 17 26 13 14 16 14 15 2 14 16 16 17 18 20 18 19 2 18 20 10 20 21 15 20 23 15 21 22 3 21 25 15 23 24 3 23 27 15 25 26 3 25 29 15 27 28 3 27 29 15 29 30 26 30 31 4 30 32 9 32 33 2 32 34 20 34 35 26 34 40 26 35 36 26 36 37 26 37 38 5 37 39 5 40 41 5 40 42 5 # bond angles # NBA 66 # IB JB KB MCB 2 1 16 26 1 2 3 26 1 2 6 26 3 2 6 26 2 3 4 22 2 3 5 22 4 3 5 23 2 6 7 24 2 6 8 26 7 6 8 24 6 8 9 26 6 8 10 26 9 8 10 26 8 10 11 26 8 10 16 26 11 10 16 26 10 11 12 26 11 12 13 26 11 12 17 26 13 12 17 26 12 13 14 26 13 14 15 24 13 14 16 26 15 14 16 24 1 16 10 26 1 16 14 26 10 16 14 26 12 17 18 14 17 18 19 19 17 18 20 32 19 18 20 22 18 20 21 26 18 20 23 26 21 20 23 26 20 21 22 24 20 21 25 26 22 21 25 24 20 23 24 24 20 23 27 26 24 23 27 24 21 25 26 24 21 25 29 26 26 25 29 24 23 27 28 24 23 27 29 26 28 27 29 24 25 29 27 26 25 29 30 26 27 29 30 26 29 30 31 29 29 30 32 18 31 30 32 32 30 32 33 31 30 32 34 30 33 32 34 17 32 34 35 12 32 34 40 12 35 34 40 12 34 35 36 14 35 36 37 14 36 37 38 21 36 37 39 21 38 37 39 37 34 40 41 21 34 40 42 21 41 40 42 37 # 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 4 11 12 17 18 20 12 17 18 20 19 17 18 20 21 4 25 29 30 32 1 29 30 32 34 4 30 32 34 40 19 32 34 35 36 17 32 34 40 41 20 34 35 36 37 17 35 36 37 38 20 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb45a4_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 8 14 -0.36000 0 9 2 3 6 7 8 10 11 15 17 2 C2 11 12 0.36000 1 10 3 4 5 6 7 8 9 10 15 17 3 NA2 6 14 -0.83000 0 6 4 5 6 7 8 17 4 HA21 18 1 0.41500 0 1 5 5 HA22 18 1 0.41500 1 0 6 N3 8 14 -0.28000 0 6 7 8 9 10 11 17 7 HA3 18 1 0.28000 1 3 8 9 10 8 C4 11 12 0.38000 0 5 9 10 11 15 17 9 OA4 1 16 -0.38000 1 3 10 11 17 10 C4A 11 12 0.00000 0 5 11 12 13 15 17 11 N5 8 14 -0.28000 0 6 12 13 14 15 17 18 12 HA5 18 1 0.28000 0 1 13 13 C6 12 3 0.00000 1 4 14 15 18 19 14 C7 44 4 0.00000 0 4 15 16 17 18 15 N8 8 14 -0.28000 0 2 16 17 16 HA8 18 1 0.28000 0 1 17 17 C8A 11 12 0.00000 1 0 18 C9 13 4 0.00000 0 3 19 20 21 19 N10 10 14 -0.28000 0 8 20 21 22 23 24 25 26 28 20 H10 18 1 0.28000 1 1 21 21 C14 11 12 0.00000 1 9 22 23 24 25 26 27 28 29 30 22 C13 11 12 -0.10000 0 8 23 24 25 26 27 28 30 31 23 HC13 17 1 0.10000 1 4 24 26 27 30 24 C15 11 12 -0.10000 0 6 25 26 28 29 30 31 25 HC15 17 1 0.10000 1 3 28 29 30 26 C12 11 12 -0.10000 0 5 27 28 29 30 31 27 HC12 17 1 0.10000 1 3 28 30 31 28 C16 11 12 -0.10000 0 3 29 30 31 29 HC16 17 1 0.10000 1 2 30 31 30 C11 11 12 0.00000 1 3 31 32 33 31 C 11 12 0.38000 0 4 32 33 34 35 32 O 1 16 -0.38000 1 1 33 33 N 5 14 -0.28000 0 4 34 35 36 41 34 H 18 1 0.28000 1 1 35 35 CA 12 3 0.00000 0 5 36 37 41 42 43 36 CB 13 4 0.00000 0 3 37 38 41 37 CG 13 4 0.00000 1 3 38 39 40 38 CD 11 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 11 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 11 1 17 11 2 3 8 2 6 16 3 4 2 3 5 2 6 7 2 6 8 16 8 9 4 8 10 15 10 11 16 10 17 15 11 12 2 11 13 22 13 14 25 13 18 26 14 15 22 15 16 2 15 17 16 18 19 20 19 20 2 19 21 10 21 22 15 21 24 15 22 23 3 22 26 15 24 25 3 24 28 15 26 27 3 26 30 15 28 29 3 28 30 15 30 31 26 31 32 4 31 33 9 33 34 2 33 35 20 35 36 26 35 41 26 36 37 26 37 38 26 38 39 5 38 40 5 41 42 5 41 43 5 # bond angles # NBA 68 # IB JB KB MCB 2 1 17 26 1 2 3 26 1 2 6 26 3 2 6 26 2 3 4 22 2 3 5 22 4 3 5 23 2 6 7 24 2 6 8 26 7 6 8 24 6 8 9 26 6 8 10 26 9 8 10 26 8 10 11 26 8 10 17 26 11 10 17 26 10 11 12 24 10 11 13 26 12 11 13 24 11 13 14 7 11 13 18 7 14 13 18 7 13 14 15 7 14 15 16 24 14 15 17 26 16 15 17 24 1 17 10 26 1 17 15 26 10 17 15 26 13 18 19 14 18 19 20 19 18 19 21 32 20 19 21 22 19 21 22 26 19 21 24 26 22 21 24 26 21 22 23 24 21 22 26 26 23 22 26 24 21 24 25 24 21 24 28 26 25 24 28 24 22 26 27 24 22 26 30 26 27 26 30 24 24 28 29 24 24 28 30 26 29 28 30 24 26 30 28 26 26 30 31 26 28 30 31 26 30 31 32 29 30 31 33 18 32 31 33 32 31 33 34 31 31 33 35 30 34 33 35 17 33 35 36 12 33 35 41 12 36 35 41 12 35 36 37 14 36 37 38 14 37 38 39 21 37 38 40 21 39 38 40 37 35 41 42 21 35 41 43 21 42 41 43 37 # 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 4 11 13 18 19 20 13 18 19 21 19 18 19 21 22 4 26 30 31 33 1 30 31 33 35 4 31 33 35 41 19 33 35 36 37 17 33 35 41 42 20 35 36 37 38 17 36 37 38 39 20 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb45a4_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 8 14 -0.36000 0 8 2 3 6 7 11 12 13 14 2 C2 11 12 0.36000 1 9 3 4 5 6 7 8 11 12 13 3 NA2 6 14 -0.83000 0 5 4 5 6 7 12 4 HA21 18 1 0.41500 0 1 5 5 HA22 18 1 0.41500 1 0 6 N3 8 14 -0.36000 0 5 7 8 11 12 14 7 C4 11 12 0.36000 1 7 8 9 10 11 12 13 14 8 NA4 6 14 -0.83000 0 5 9 10 11 12 14 9 HA41 18 1 0.41500 0 1 10 10 HA42 18 1 0.41500 1 0 11 C5 11 12 0.00000 0 4 12 13 14 15 12 C6 11 12 -0.10000 0 2 13 14 13 HC6 17 1 0.10000 1 1 14 14 C7 13 4 0.00000 1 7 15 16 17 18 19 20 23 15 C11 11 12 0.00000 1 9 16 17 18 19 20 21 23 24 26 16 C12 11 12 -0.10000 0 8 17 18 19 20 21 23 26 27 17 HC12 17 1 0.10000 1 4 18 20 21 26 18 C16 11 12 -0.10000 0 6 19 20 23 24 26 27 19 HC16 17 1 0.10000 1 3 23 24 26 20 C13 11 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 14 5 0.18000 1 0 23 C15 11 12 0.18000 0 4 24 25 26 27 24 O15 3 16 -0.36000 0 3 25 26 27 25 CM15 14 5 0.18000 1 0 26 C14 11 12 0.18000 0 2 27 28 27 O14 3 16 -0.36000 0 1 28 28 CM14 14 5 0.18000 1 0 # bonds # NB 29 # IB JB MCB 1 2 11 1 12 6 2 3 8 2 6 11 3 4 2 3 5 2 6 7 11 7 8 8 7 11 15 8 9 2 8 10 2 11 12 15 11 14 26 12 13 3 14 15 26 15 16 15 15 18 15 16 17 3 16 20 15 18 19 3 18 23 15 20 21 12 20 26 15 21 22 17 23 24 12 23 26 15 24 25 17 26 27 12 27 28 17 # bond angles # NBA 42 # IB JB KB MCB 2 1 12 26 1 2 3 26 1 2 6 26 3 2 6 26 2 3 4 22 2 3 5 22 4 3 5 23 2 6 7 26 6 7 8 26 6 7 11 26 8 7 11 26 7 8 9 22 7 8 10 22 9 8 10 23 7 11 12 26 7 11 14 26 12 11 14 26 1 12 11 26 1 12 13 24 11 12 13 24 11 14 15 14 14 15 16 26 14 15 18 26 16 15 18 26 15 16 17 24 15 16 20 26 17 16 20 24 15 18 19 24 15 18 23 26 19 18 23 24 16 20 21 26 16 20 26 26 21 20 26 26 20 21 22 19 18 23 24 26 18 23 26 26 24 23 26 26 23 24 25 19 20 26 23 26 20 26 27 26 23 26 27 26 26 27 28 19 # 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 4 11 7 8 9 4 7 11 14 15 20 11 14 15 16 20 16 20 21 22 2 16 20 21 22 3 18 23 24 25 2 18 23 24 25 3 20 26 27 28 2 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb45a4_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 8 14 -0.28000 0 9 2 3 4 7 8 12 13 14 15 2 HA1 18 1 0.28000 0 6 3 4 7 12 13 14 3 C2 11 12 0.00000 1 9 4 5 6 7 8 9 12 13 14 4 NA2 6 14 -0.83000 0 5 5 6 7 8 13 5 HA21 18 1 0.41500 0 1 6 6 HA22 18 1 0.41500 1 0 7 N3 8 14 -0.36000 0 5 8 9 12 13 15 8 C4 11 12 0.36000 1 7 9 10 11 12 13 14 15 9 NA4 6 14 -0.83000 0 5 10 11 12 13 15 10 HA41 18 1 0.41500 0 1 11 11 HA42 18 1 0.41500 1 0 12 C5 11 12 0.00000 0 4 13 14 15 16 13 C6 11 12 -0.10000 0 2 14 15 14 HC6 17 1 0.10000 1 1 15 15 C7 13 4 0.00000 1 7 16 17 18 19 20 21 24 16 C11 11 12 0.00000 1 9 17 18 19 20 21 22 24 25 27 17 C12 11 12 -0.10000 0 8 18 19 20 21 22 24 27 28 18 HC12 17 1 0.10000 1 4 19 21 22 27 19 C16 11 12 -0.10000 0 6 20 21 24 25 27 28 20 HC16 17 1 0.10000 1 3 24 25 27 21 C13 11 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 14 5 0.18000 1 0 24 C15 11 12 0.18000 0 4 25 26 27 28 25 O15 3 16 -0.36000 0 3 26 27 28 26 CM15 14 5 0.18000 1 0 27 C14 11 12 0.18000 0 2 28 29 28 O14 3 16 -0.36000 0 1 29 29 CM14 14 5 0.18000 1 0 # bonds # NB 30 # IB JB MCB 1 2 2 1 3 16 1 13 16 3 4 8 3 7 11 4 5 2 4 6 2 7 8 11 8 9 8 8 12 15 9 10 2 9 11 2 12 13 15 12 15 26 13 14 3 15 16 26 16 17 15 16 19 15 17 18 3 17 21 15 19 20 3 19 24 15 21 22 12 21 27 15 22 23 17 24 25 12 24 27 15 25 26 17 27 28 12 28 29 17 # bond angles # NBA 44 # IB JB KB MCB 2 1 3 24 2 1 13 24 3 1 13 26 1 3 4 26 1 3 7 26 4 3 7 26 3 4 5 22 3 4 6 22 5 4 6 23 3 7 8 26 7 8 9 26 7 8 12 26 9 8 12 26 8 9 10 22 8 9 11 22 10 9 11 23 8 12 13 26 8 12 15 26 13 12 15 26 1 13 12 26 1 13 14 24 12 13 14 24 12 15 16 14 15 16 17 26 15 16 19 26 17 16 19 26 16 17 18 24 16 17 21 26 18 17 21 24 16 19 20 24 16 19 24 26 20 19 24 24 17 21 22 26 17 21 27 26 22 21 27 26 21 22 23 19 19 24 25 26 19 24 27 26 25 24 27 26 24 25 26 19 21 27 24 26 21 27 28 26 24 27 28 26 27 28 29 19 # 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 4 12 8 9 10 4 8 12 15 16 20 12 15 16 17 20 17 21 22 23 2 17 21 22 23 3 19 24 25 26 2 19 24 25 26 3 21 27 28 29 2 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb45a4_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 8 14 -0.36000 0 9 2 3 4 7 8 12 13 14 15 2 HA1 18 1 0.36000 0 6 3 4 7 12 13 14 3 C2 11 12 0.60000 1 9 4 5 6 7 8 9 12 13 14 4 NA2 6 14 -0.73000 0 5 5 6 7 8 13 5 HA21 18 1 0.41500 0 1 6 6 HA22 18 1 0.41500 1 0 7 N3 8 14 -0.36000 0 5 8 9 12 13 15 8 C4 11 12 0.36000 1 7 9 10 11 12 13 14 15 9 NA4 6 14 -0.83000 0 5 10 11 12 13 15 10 HA41 18 1 0.41500 0 1 11 11 HA42 18 1 0.41500 1 0 12 C5 11 12 0.10000 0 4 13 14 15 16 13 C6 11 12 0.10000 0 2 14 15 14 HC6 17 1 0.10000 1 1 15 15 C7 13 4 0.00000 1 7 16 17 18 19 20 21 24 16 C11 11 12 0.00000 1 9 17 18 19 20 21 22 24 25 27 17 C12 11 12 -0.10000 0 8 18 19 20 21 22 24 27 28 18 HC12 17 1 0.10000 1 4 19 21 22 27 19 C16 11 12 -0.10000 0 6 20 21 24 25 27 28 20 HC16 17 1 0.10000 1 3 24 25 27 21 C13 11 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 14 5 0.18000 1 0 24 C15 11 12 0.18000 0 4 25 26 27 28 25 O15 3 16 -0.36000 0 3 26 27 28 26 CM15 14 5 0.18000 1 0 27 C14 11 12 0.18000 0 2 28 29 28 O14 3 16 -0.36000 0 1 29 29 CM14 14 5 0.18000 1 0 # bonds # NB 30 # IB JB MCB 1 2 2 1 3 16 1 13 16 3 4 8 3 7 11 4 5 2 4 6 2 7 8 11 8 9 8 8 12 15 9 10 2 9 11 2 12 13 15 12 15 26 13 14 3 15 16 26 16 17 15 16 19 15 17 18 3 17 21 15 19 20 3 19 24 15 21 22 12 21 27 15 22 23 17 24 25 12 24 27 15 25 26 17 27 28 12 28 29 17 # bond angles # NBA 44 # IB JB KB MCB 2 1 3 24 2 1 13 24 3 1 13 26 1 3 4 26 1 3 7 26 4 3 7 26 3 4 5 22 3 4 6 22 5 4 6 23 3 7 8 26 7 8 9 26 7 8 12 26 9 8 12 26 8 9 10 22 8 9 11 22 10 9 11 23 8 12 13 26 8 12 15 26 13 12 15 26 1 13 12 26 1 13 14 24 12 13 14 24 12 15 16 14 15 16 17 26 15 16 19 26 17 16 19 26 16 17 18 24 16 17 21 26 18 17 21 24 16 19 20 24 16 19 24 26 20 19 24 24 17 21 22 26 17 21 27 26 22 21 27 26 21 22 23 19 19 24 25 26 19 24 27 26 25 24 27 26 24 25 26 19 21 27 24 26 21 27 28 26 24 27 28 26 27 28 29 19 # 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 4 12 8 9 10 4 8 12 15 16 20 12 15 16 17 20 17 21 22 23 2 17 21 22 23 3 19 24 25 26 2 19 24 25 26 3 21 27 28 29 2 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb45a4_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 27 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 18 1 0.39800 0 1 6 6 O4P 3 16 -0.36000 0 2 7 8 7 C1 13 4 0.15000 1 3 8 9 11 8 C2 12 3 0.15000 0 5 9 10 11 12 13 9 O2 3 16 -0.54800 0 2 10 11 10 H2 18 1 0.39800 1 0 11 C3 11 12 0.27000 0 2 12 13 12 OT1 2 16 -0.63500 0 1 13 13 OT2 2 16 -0.63500 1 0 # trailing atoms #ATOM ANM IACM MASS CGMICGM # bonds # NB 12 # IB JB MCB 1 2 23 1 3 23 1 4 27 1 6 27 4 5 1 6 7 17 7 8 26 8 9 17 8 11 26 9 10 1 # 10 11 12 5 11 13 5 # bond angles # NBA 16 # IB JB KB MCB 2 1 3 28 2 1 4 13 2 1 6 13 3 1 4 13 3 1 6 13 4 1 6 4 1 4 5 11 1 6 7 25 6 7 8 14 7 8 9 14 # 10 7 8 11 12 9 8 11 12 8 9 10 11 8 11 12 21 8 11 13 21 12 11 13 37 # 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 24 6 1 4 5 25 4 1 6 7 24 4 1 6 7 25 1 6 7 8 26 1 6 7 8 11 6 7 8 11 17 7 8 9 10 12 7 8 11 12 20 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb45a4_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 8 14 -0.20000 0 11 2 3 4 7 11 12 13 14 15 16 18 2 AC4 11 12 0.20000 1 11 3 4 5 6 7 8 11 12 13 14 15 3 AN3 8 14 -0.54000 0 8 4 5 6 7 11 12 13 15 4 AC2 11 12 0.44000 0 5 5 6 7 8 11 5 AH2 17 1 0.10000 1 2 6 7 6 AN1 8 14 -0.54000 0 4 7 8 11 12 7 AC6 11 12 0.54000 1 6 8 9 10 11 12 13 8 AN6 6 14 -0.83000 0 4 9 10 11 12 9 AH61 18 1 0.41500 0 2 10 12 10 AH62 18 1 0.41500 1 1 12 11 AC5 11 12 0.00000 0 4 12 13 14 15 12 AN7 8 14 -0.54000 0 3 13 14 15 13 AC8 11 12 0.44000 0 2 14 15 14 AH8 17 1 0.10000 1 1 15 15 AC1* 12 3 0.20000 0 5 16 17 18 19 21 16 AO4* 3 16 -0.36000 0 4 17 18 21 24 17 AC4* 12 3 0.16000 1 5 18 21 22 24 25 18 AC2* 12 3 0.15000 0 4 19 20 21 22 19 AO2* 3 16 -0.54800 0 2 20 21 20 AH2* 18 1 0.39800 1 0 21 AC3* 12 3 0.15000 0 3 22 23 24 22 AO3* 3 16 -0.54800 0 1 23 23 AH3* 18 1 0.39800 1 0 24 AC5* 13 4 0.00000 1 2 25 26 25 AO5* 3 16 -0.36000 0 4 26 27 28 29 26 APA 27 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 27 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 27 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 18 1 0.39800 1 0 # bonds # NB 40 # IB JB MCB 1 2 9 1 13 9 1 15 21 2 3 11 2 11 15 3 4 6 4 5 3 4 6 6 6 7 11 7 8 8 7 11 15 8 9 2 8 10 2 11 12 9 12 13 9 13 14 3 15 16 19 15 18 25 16 17 19 17 21 25 17 24 25 18 19 19 18 21 25 19 20 1 21 22 19 22 23 1 24 25 19 25 26 27 26 27 23 26 28 23 26 29 27 29 30 27 30 31 23 30 32 23 30 33 27 33 34 27 34 35 23 34 36 23 34 37 27 37 38 1 # bond angles # NBA 62 # IB JB KB MCB 2 1 13 6 2 1 15 36 13 1 15 36 1 2 3 38 1 2 11 6 3 2 11 26 2 3 4 26 3 4 5 24 3 4 6 26 5 4 6 24 4 6 7 26 6 7 8 26 6 7 11 26 8 7 11 26 7 8 9 22 7 8 10 22 9 8 10 23 2 11 7 26 2 11 12 6 7 11 12 38 11 12 13 6 1 13 12 6 1 13 14 35 12 13 14 35 1 15 16 8 1 15 18 8 16 15 18 8 15 16 17 9 16 17 21 8 16 17 24 8 21 17 24 7 15 18 19 8 15 18 21 7 19 18 21 8 18 19 20 11 17 21 18 7 17 21 22 8 18 21 22 8 21 22 23 11 17 24 25 8 24 25 26 25 25 26 27 13 25 26 28 13 25 26 29 4 27 26 28 28 27 26 29 13 28 26 29 13 26 29 30 25 29 30 31 13 29 30 32 13 29 30 33 4 31 30 32 28 31 30 33 13 32 30 33 13 30 33 34 25 33 34 35 13 33 34 36 13 33 34 37 4 35 34 36 28 35 34 37 13 36 34 37 13 34 37 38 11 # improper dihedrals # NIDA 22 # IB JB KB LB MCB 1 2 13 15 1 2 1 3 11 1 2 1 13 12 1 2 3 4 6 1 3 2 11 7 1 1 2 11 12 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 2 11 12 13 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 6 11 7 8 9 4 18 15 16 17 14 16 15 18 21 17 16 15 18 21 7 1 15 18 19 7 16 15 18 19 8 15 16 17 21 14 24 17 21 18 17 24 17 21 22 7 16 17 21 18 7 16 17 21 22 8 21 17 24 25 17 21 17 24 25 7 16 17 24 25 22 16 17 24 25 23 15 18 19 20 12 15 18 21 17 17 15 18 21 22 7 19 18 21 17 7 19 18 21 22 8 17 21 22 23 12 17 24 25 26 11 17 24 25 26 26 24 25 26 29 24 24 25 26 29 25 25 26 29 30 24 25 26 29 30 25 26 29 30 33 24 26 29 30 33 25 29 30 33 34 24 29 30 33 34 25 30 33 34 37 24 30 33 34 37 25 33 34 37 38 24 33 34 37 38 25 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb45a4_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 14 5 0.00000 0 7 2 3 4 5 6 7 9 2 PC5 11 12 0.00000 1 9 3 4 5 6 7 8 9 10 11 3 PC4 11 12 -0.10000 0 8 4 5 6 7 8 9 11 12 4 PHC4 17 1 0.10000 1 4 5 7 8 11 5 PC6 11 12 -0.10000 0 6 6 7 9 10 11 12 6 PHC6 17 1 0.10000 1 3 9 10 11 7 PC3 11 12 -0.10000 0 5 8 9 10 11 12 8 PHC3 17 1 0.10000 1 3 9 11 12 9 PC7 11 12 -0.10000 0 3 10 11 12 10 PHC7 17 1 0.10000 1 2 11 12 11 PC2 11 12 0.00000 1 4 12 13 14 15 12 PC1 45 12 0.00000 0 3 13 14 15 13 PO 2 16 -0.60000 0 2 14 15 14 PHC1 17 1 -0.20000 0 1 15 15 PHC2 17 1 -0.20000 1 0 # bonds # NB 15 # IB JB MCB 1 2 26 2 3 15 2 5 15 3 4 3 3 7 15 5 6 3 5 9 15 7 8 3 7 11 15 9 10 3 9 11 15 11 12 26 12 13 18 12 14 3 12 15 3 # bond angles # NBA 24 # IB JB KB MCB 1 2 3 26 1 2 5 26 3 2 5 26 2 3 4 24 2 3 7 26 4 3 7 24 2 5 6 24 2 5 9 26 6 5 9 24 3 7 8 24 3 7 11 26 8 7 11 24 5 9 10 24 5 9 11 26 10 9 11 24 7 11 9 26 7 11 12 26 9 11 12 26 11 12 13 12 11 12 14 10 11 12 15 10 13 12 14 10 13 12 15 10 14 12 15 9 # 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 20 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb45a4_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 14 5 0.00000 0 7 2 3 4 5 6 7 9 2 PC5 11 12 0.00000 1 9 3 4 5 6 7 8 9 10 11 3 PC4 11 12 -0.10000 0 8 4 5 6 7 8 9 11 12 4 PHC4 17 1 0.10000 1 4 5 7 8 11 5 PC6 11 12 -0.10000 0 6 6 7 9 10 11 12 6 PHC6 17 1 0.10000 1 3 9 10 11 7 PC3 11 12 -0.10000 0 5 8 9 10 11 12 8 PHC3 17 1 0.10000 1 3 9 11 12 9 PC7 11 12 -0.10000 0 3 10 11 12 10 PHC7 17 1 0.10000 1 2 11 12 11 PC2 11 12 0.00000 1 4 12 13 15 16 12 PC1 45 12 -0.05000 0 4 13 14 15 16 13 PO 3 16 -0.54800 0 3 14 15 16 14 PH 18 1 0.39800 0 0 15 PHC1 17 1 0.10000 0 1 16 16 PHC2 17 1 0.10000 1 0 # bonds # NB 16 # IB JB MCB 1 2 26 2 3 15 2 5 15 3 4 3 3 7 15 5 6 3 5 9 15 7 8 3 7 11 15 9 10 3 9 11 15 11 12 26 12 13 12 12 15 3 12 16 3 13 14 1 # bond angles # NBA 25 # IB JB KB MCB 1 2 3 26 1 2 5 26 3 2 5 26 2 3 4 24 2 3 7 26 4 3 7 24 2 5 6 24 2 5 9 26 6 5 9 24 3 7 8 24 3 7 11 26 8 7 11 24 5 9 10 24 5 9 11 26 10 9 11 24 7 11 9 26 7 11 12 26 9 11 12 26 11 12 13 12 11 12 15 10 11 12 16 10 13 12 15 10 13 12 16 10 15 12 16 9 12 13 14 11 # 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 20 11 12 13 14 12 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb45a4_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 11 12 -0.10000 0 10 2 3 4 5 6 7 8 9 10 11 2 H3 17 1 0.10000 1 6 3 4 5 6 7 9 3 C2 11 12 -0.10000 0 8 4 5 6 7 8 9 11 12 4 H2 17 1 0.10000 1 4 5 7 8 11 5 C4 11 12 -0.10000 0 6 6 7 9 10 11 12 6 H4 17 1 0.10000 1 3 9 10 11 7 C1 11 12 -0.10000 0 5 8 9 10 11 12 8 H1 17 1 0.10000 1 3 9 11 12 9 C5 11 12 -0.10000 0 3 10 11 12 10 H5 17 1 0.10000 1 2 11 12 11 C6 11 12 0.00000 1 3 12 13 14 12 C7 11 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 18 1 0.39800 1 0 # trailing atoms #ATOM ANM IACM MASS CGMICGM # bonds # NB 15 # IB JB MCB 1 2 3 1 3 15 1 5 15 3 4 3 3 7 15 5 6 3 5 9 15 7 8 3 7 11 15 9 10 3 # 10 9 11 15 11 12 22 12 13 4 12 14 12 14 15 1 # bond angles # NBA 22 # IB JB KB MCB 2 1 3 24 2 1 5 24 3 1 5 26 1 3 4 24 1 3 7 26 4 3 7 24 1 5 6 24 1 5 9 26 6 5 9 24 3 7 8 24 # 10 3 7 11 26 8 7 11 24 5 9 10 24 5 9 11 26 10 9 11 24 7 11 9 26 7 11 12 26 9 11 12 26 11 12 13 29 11 12 14 18 # 20 13 12 14 32 12 14 15 11 # improper dihedrals # NIDA 13 # IB JB KB LB MCB 1 3 5 2 1 4 1 7 3 1 6 1 9 5 1 7 3 11 8 1 9 5 11 10 1 1 3 7 11 1 1 5 9 11 1 3 1 5 9 1 5 1 3 7 1 3 7 11 9 1 # 10 5 9 11 7 1 11 7 9 12 1 12 13 14 11 1 # dihedrals # NDA 2 # IB JB KB LB MCB 7 11 12 14 1 11 12 14 15 3 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb45a4_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 14 5 0.00000 0 4 2 3 4 9 2 C17 14 5 0.00000 0 3 3 4 9 3 C1 45 12 0.00000 1 5 4 5 7 9 10 4 C2 44 4 0.00000 0 3 5 6 9 5 C3 44 4 0.00000 0 2 6 7 6 C4 44 4 0.00000 1 3 7 8 9 7 C5 11 12 0.00000 0 3 8 9 10 8 C16 14 5 0.00000 0 1 9 9 C6 11 12 0.00000 1 2 10 11 10 C7 16 3 0.00000 0 2 11 12 11 C8 16 3 0.00000 1 3 12 13 14 12 C9 11 12 0.00000 0 3 13 14 15 13 C19 14 5 0.00000 0 1 14 14 C10 16 3 0.00000 1 2 15 16 15 C11 16 3 0.00000 0 2 16 17 16 C12 16 3 0.00000 1 3 17 18 19 17 C13 11 12 0.00000 0 3 18 19 20 18 C20 14 5 0.00000 0 1 19 19 C14 16 3 0.00000 1 2 20 21 20 C15 13 4 0.15000 0 2 21 22 21 O21 3 16 -0.54800 0 1 22 22 H21 18 1 0.39800 1 0 # trailing atoms #ATOM ANM IACM MASS CGMICGM # bonds # NB 22 # IB JB MCB 1 3 26 2 3 26 3 4 26 3 9 26 4 5 26 5 6 26 6 7 26 7 8 26 7 9 9 9 10 22 # 10 10 11 12 11 12 22 12 13 26 12 14 12 14 15 22 15 16 12 16 17 22 17 18 26 17 19 12 19 20 22 # 20 20 21 17 21 22 1 # bond angles # NBA 29 # IB JB KB MCB 1 3 2 12 1 3 4 12 1 3 9 12 2 3 4 12 2 3 9 12 4 3 9 12 3 4 5 12 4 5 6 12 5 6 7 12 6 7 8 26 # 10 6 7 9 26 8 7 9 26 3 9 7 26 3 9 10 26 7 9 10 26 9 10 11 26 10 11 12 26 11 12 13 26 11 12 14 26 13 12 14 26 # 20 12 14 15 26 14 15 16 26 15 16 17 26 16 17 18 26 16 17 19 26 18 17 19 26 17 19 20 26 19 20 21 12 20 21 22 11 # 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 3 4 5 6 17 9 3 4 5 17 4 5 6 7 17 4 3 9 7 17 5 6 7 9 17 6 7 9 3 4 7 9 10 11 17 9 10 11 12 4 10 11 12 14 3 11 12 14 15 4 # 10 12 14 15 16 3 14 15 16 17 4 15 16 17 19 3 16 17 19 20 4 17 19 20 21 20 19 20 21 22 12 #@FREELINE END MTBUILDBLSOLUTE #@BLOCKTYPE mtb45a4_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 8 14 -0.03600 0 10 3 4 5 6 7 8 9 10 11 12 3 C1 45 12 0.11800 0 9 4 5 6 7 8 9 10 11 12 4 C4 45 12 0.11800 1 8 5 6 7 8 9 10 11 12 5 CA 11 12 0.00000 1 9 6 7 8 9 10 11 12 13 14 6 C3 11 12 -0.10000 0 6 7 8 9 10 11 12 7 HC3 17 1 0.10000 1 3 10 11 12 8 C6 14 5 0.00000 1 2 9 12 9 C7 14 5 0.00000 1 1 12 10 C8 14 5 0.00000 1 1 11 11 C9 14 5 0.00000 1 0 12 C5 11 12 0.38000 0 0 13 O5 1 16 -0.38000 1 0 # bonds # NB 14 # IB JB MCB 1 2 5 2 3 21 2 4 21 3 5 24 3 8 25 3 9 25 4 6 24 4 10 25 4 11 25 5 6 6 5 12 22 6 7 3 12 13 4 12 14 9 # bond angles # NBA 24 # IB JB KB MCB 1 2 3 30 1 2 4 30 3 2 4 18 2 3 5 2 2 3 8 12 2 3 9 12 5 3 8 15 5 3 9 15 8 3 9 14 2 4 6 2 2 4 10 12 2 4 11 12 6 4 10 15 6 4 11 15 10 4 11 14 3 5 6 15 3 5 12 30 6 5 12 34 4 6 5 15 4 6 7 31 5 6 7 31 5 12 13 29 5 12 14 18 13 12 14 32 # 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 4 #@FREELINE END