atomnum: 20 bondnum: 19 ----------------------------------------- ATOM 1 N1 GTT 1 N1 30.323 15.541 63.401 7 ATOM 2 CA1 GTT 1 CA1 30.909 15.534 64.721 6 ATOM 3 C1 GTT 1 C1 31.542 14.238 65.196 6 ATOM 4 O11 GTT 1 O11 31.203 13.170 64.682 8 ATOM 5 O12 GTT 1 O12 32.346 14.313 66.134 8 ATOM 6 CB1 GTT 1 CB1 29.873 15.929 65.732 6 ATOM 7 CG1 GTT 1 CG1 29.521 17.391 65.679 6 ATOM 8 CD1 GTT 1 CD1 28.611 17.780 66.834 6 ATOM 9 OE1 GTT 1 OE1 28.916 18.721 67.593 8 ATOM 10 N2 GTT 1 N2 27.502 17.050 67.010 7 ATOM 11 CA2 GTT 1 CA2 26.601 17.346 68.102 6 ATOM 12 C2 GTT 1 C2 27.100 16.592 69.323 6 ATOM 13 O2 GTT 1 O2 26.907 15.378 69.452 8 ATOM 14 CB2 GTT 1 CB2 25.200 16.875 67.779 6 ATOM 15 SG2 GTT 1 SG2 24.796 17.276 66.082 16 ATOM 16 N3 GTT 1 N3 27.712 17.319 70.253 7 ATOM 17 CA3 GTT 1 CA3 28.155 16.737 71.511 6 ATOM 18 C3 GTT 1 C3 28.792 17.766 72.445 6 ATOM 19 O31 GTT 1 O31 29.071 18.917 72.056 8 ATOM 20 O32 GTT 1 O32 29.021 17.385 73.590 8 ----------------------------------------- BOND 1 0 1 N1 CA1 0 BOND 2 1 2 CA1 C1 0 BOND 3 1 5 CA1 CB1 0 BOND 4 2 3 C1 O11 0 BOND 5 2 4 C1 O12 0 BOND 6 5 6 CB1 CG1 0 BOND 7 6 7 CG1 CD1 0 BOND 8 7 8 CD1 OE1 0 BOND 9 7 9 CD1 N2 0 BOND 10 9 10 N2 CA2 0 BOND 11 10 11 CA2 C2 0 BOND 12 10 13 CA2 CB2 0 BOND 13 11 12 C2 O2 0 BOND 14 11 15 C2 N3 0 BOND 15 13 14 CB2 SG2 0 BOND 16 15 16 N3 CA3 0 BOND 17 16 17 CA3 C3 0 BOND 18 17 18 C3 O31 0 BOND 19 17 19 C3 O32 0 ----------------------------------------- For Atom 1 N1 RING nr: 1 RING ar1=0, ar2=0, ar3=0, ar4=0, ar5=0 RING rg3=0, rg4=0, rg5=0, rg6=0, rg7=0 For Atom 2 CA1 RING nr: 1 RING ar1=0, ar2=0, ar3=0, ar4=0, ar5=0 RING rg3=0, rg4=0, rg5=0, rg6=0, rg7=0 For Atom 3 C1 RING nr: 1 RING ar1=0, ar2=0, ar3=0, ar4=0, ar5=0 RING rg3=0, rg4=0, rg5=0, rg6=0, rg7=0 For Atom 4 O11 RING nr: 1 RING ar1=0, ar2=0, ar3=0, ar4=0, ar5=0 RING rg3=0, rg4=0, rg5=0, rg6=0, rg7=0 For Atom 5 O12 RING nr: 1 RING ar1=0, ar2=0, ar3=0, ar4=0, ar5=0 RING rg3=0, rg4=0, rg5=0, rg6=0, rg7=0 For Atom 6 CB1 RING nr: 1 RING ar1=0, ar2=0, ar3=0, ar4=0, ar5=0 RING rg3=0, rg4=0, rg5=0, rg6=0, rg7=0 For Atom 7 CG1 RING nr: 1 RING ar1=0, ar2=0, ar3=0, ar4=0, ar5=0 RING rg3=0, rg4=0, rg5=0, rg6=0, rg7=0 For Atom 8 CD1 RING nr: 1 RING ar1=0, ar2=0, ar3=0, ar4=0, ar5=0 RING rg3=0, rg4=0, rg5=0, rg6=0, rg7=0 For Atom 9 OE1 RING nr: 1 RING ar1=0, ar2=0, ar3=0, ar4=0, ar5=0 RING rg3=0, rg4=0, rg5=0, rg6=0, rg7=0 For Atom 10 N2 RING nr: 1 RING ar1=0, ar2=0, ar3=0, ar4=0, ar5=0 RING rg3=0, rg4=0, rg5=0, rg6=0, rg7=0 For Atom 11 CA2 RING nr: 1 RING ar1=0, ar2=0, ar3=0, ar4=0, ar5=0 RING rg3=0, rg4=0, rg5=0, rg6=0, rg7=0 For Atom 12 C2 RING nr: 1 RING ar1=0, ar2=0, ar3=0, ar4=0, ar5=0 RING rg3=0, rg4=0, rg5=0, rg6=0, rg7=0 For Atom 13 O2 RING nr: 1 RING ar1=0, ar2=0, ar3=0, ar4=0, ar5=0 RING rg3=0, rg4=0, rg5=0, rg6=0, rg7=0 For Atom 14 CB2 RING nr: 1 RING ar1=0, ar2=0, ar3=0, ar4=0, ar5=0 RING rg3=0, rg4=0, rg5=0, rg6=0, rg7=0 For Atom 15 SG2 RING nr: 1 RING ar1=0, ar2=0, ar3=0, ar4=0, ar5=0 RING rg3=0, rg4=0, rg5=0, rg6=0, rg7=0 For Atom 16 N3 RING nr: 1 RING ar1=0, ar2=0, ar3=0, ar4=0, ar5=0 RING rg3=0, rg4=0, rg5=0, rg6=0, rg7=0 For Atom 17 CA3 RING nr: 1 RING ar1=0, ar2=0, ar3=0, ar4=0, ar5=0 RING rg3=0, rg4=0, rg5=0, rg6=0, rg7=0 For Atom 18 C3 RING nr: 1 RING ar1=0, ar2=0, ar3=0, ar4=0, ar5=0 RING rg3=0, rg4=0, rg5=0, rg6=0, rg7=0 For Atom 19 O31 RING nr: 1 RING ar1=0, ar2=0, ar3=0, ar4=0, ar5=0 RING rg3=0, rg4=0, rg5=0, rg6=0, rg7=0 For Atom 20 O32 RING nr: 1 RING ar1=0, ar2=0, ar3=0, ar4=0, ar5=0 RING rg3=0, rg4=0, rg5=0, rg6=0, rg7=0 ----------------------------------------- gkeyword: #HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/42=6) opt mkeyword: CARTESIAN AM1 STANDARD DIRECT OPT=BFGS XTEST=0.0001 resname: MOL atom_type_def: gaff mopac_prog: divcon resfilename: molecule.res gfilename: GASPARM.DAT connect_file: CONNECT.TPL radius_file: RADIUS.DAT inf_filename: ATOMTYPE.INF longresname: multiplicity: 1 icharge: 0 usercharge: -9999 dcharge: 0.000000 ----------------------------------------- intype: outtype: atype: chargetype: maxatom: 256 maxbond: 512 maxring: 1000 rnindex: 0 intstatus: 1 pfindex: 0 prediction_index 4 bpindex: 1 ----------------------------------------- List of atomic valence information 1 N1 7 1 9999 9999 3 0 32 9999 9999 2 CA1 6 3 9999 9999 64 32 0 32 64 3 C1 6 3 9999 9999 9999 9999 32 0 32 4 O11 8 1 9999 2 0 64 9999 9999 9999 5 O12 8 1 9999 2 0 64 9999 9999 9999 6 CB1 6 2 9999 9999 64 32 0 32 64 7 CG1 6 2 9999 9999 64 32 0 32 64 8 CD1 6 3 9999 9999 64 32 0 32 64 9 OE1 8 1 9999 2 0 64 9999 9999 9999 10 N2 7 2 9999 9999 4 0 2 9999 9999 11 CA2 6 3 9999 9999 64 32 0 32 64 12 C2 6 3 9999 9999 64 32 0 32 64 13 O2 8 1 9999 2 0 64 9999 9999 9999 14 CB2 6 2 9999 9999 64 32 0 32 64 15 SG2 16 1 9999 2 0 64 9999 9999 9999 16 N3 7 2 9999 9999 4 0 2 9999 9999 17 CA3 6 2 9999 9999 64 32 0 32 64 18 C3 6 3 9999 9999 9999 9999 32 0 32 19 O31 8 1 9999 2 0 64 9999 9999 9999 20 O32 8 1 9999 2 0 64 9999 9999 9999 The Maximum APS is 4 Processing Penalty of 1 ... Resorted array with penality of 1 The number of unduplicated VA states are 0 so far Processing Penalty of 2 ... (4, 2, 1) (5, 2, 1) (9, 2, 1) (10, 2, 4) (13, 2, 1) (15, 2, 1) (16, 2, 4) (19, 2, 1) (20, 2, 1) Resorted array with penality of 2 (4, 2, 1) (5, 2, 1) (9, 2, 1) (10, 2, 4) (13, 2, 1) (15, 2, 1) (16, 2, 4) (19, 2, 1) (20, 2, 1) The number of unduplicated VA states are 9 so far Processing Penalty of 3 ... (1, 3, 2) Resorted array with penality of 3 (1, 3, 2) The number of unduplicated VA states are 10 so far Processing Penalty of 4 ... (10, 4, 2) (16, 4, 2) (4, 2, 1) (5, 2, 1) (4, 2, 1) (9, 2, 1) (4, 2, 1) (10, 2, 4) (4, 2, 1) (13, 2, 1) (4, 2, 1) (15, 2, 1) (4, 2, 1) (16, 2, 4) (4, 2, 1) (19, 2, 1) (4, 2, 1) (20, 2, 1) (5, 2, 1) (4, 2, 1) (5, 2, 1) (9, 2, 1) (5, 2, 1) (10, 2, 4) (5, 2, 1) (13, 2, 1) (5, 2, 1) (15, 2, 1) (5, 2, 1) (16, 2, 4) (5, 2, 1) (19, 2, 1) (5, 2, 1) (20, 2, 1) (9, 2, 1) (4, 2, 1) (9, 2, 1) (5, 2, 1) (9, 2, 1) (10, 2, 4) (9, 2, 1) (13, 2, 1) (9, 2, 1) (15, 2, 1) (9, 2, 1) (16, 2, 4) (9, 2, 1) (19, 2, 1) (9, 2, 1) (20, 2, 1) (10, 2, 4) (4, 2, 1) (10, 2, 4) (5, 2, 1) (10, 2, 4) (9, 2, 1) (10, 2, 4) (13, 2, 1) (10, 2, 4) (15, 2, 1) (10, 2, 4) (16, 2, 4) (10, 2, 4) (19, 2, 1) (10, 2, 4) (20, 2, 1) (13, 2, 1) (4, 2, 1) (13, 2, 1) (5, 2, 1) (13, 2, 1) (9, 2, 1) (13, 2, 1) (10, 2, 4) (13, 2, 1) (15, 2, 1) (13, 2, 1) (16, 2, 4) (13, 2, 1) (19, 2, 1) (13, 2, 1) (20, 2, 1) (15, 2, 1) (4, 2, 1) (15, 2, 1) (5, 2, 1) (15, 2, 1) (9, 2, 1) (15, 2, 1) (10, 2, 4) (15, 2, 1) (13, 2, 1) (15, 2, 1) (16, 2, 4) (15, 2, 1) (19, 2, 1) (15, 2, 1) (20, 2, 1) (16, 2, 4) (4, 2, 1) (16, 2, 4) (5, 2, 1) (16, 2, 4) (9, 2, 1) (16, 2, 4) (10, 2, 4) (16, 2, 4) (13, 2, 1) (16, 2, 4) (15, 2, 1) (16, 2, 4) (19, 2, 1) (16, 2, 4) (20, 2, 1) (19, 2, 1) (4, 2, 1) (19, 2, 1) (5, 2, 1) (19, 2, 1) (9, 2, 1) (19, 2, 1) (10, 2, 4) (19, 2, 1) (13, 2, 1) (19, 2, 1) (15, 2, 1) (19, 2, 1) (16, 2, 4) (19, 2, 1) (20, 2, 1) (20, 2, 1) (4, 2, 1) (20, 2, 1) (5, 2, 1) (20, 2, 1) (9, 2, 1) (20, 2, 1) (10, 2, 4) (20, 2, 1) (13, 2, 1) (20, 2, 1) (15, 2, 1) (20, 2, 1) (16, 2, 4) (20, 2, 1) (19, 2, 1) Resorted array with penality of 4 (10, 4, 2) (16, 4, 2) (4, 2, 1) (5, 2, 1) (4, 2, 1) (9, 2, 1) (4, 2, 1) (10, 2, 4) (4, 2, 1) (13, 2, 1) (4, 2, 1) (15, 2, 1) (4, 2, 1) (16, 2, 4) (4, 2, 1) (19, 2, 1) (4, 2, 1) (20, 2, 1) (4, 2, 1) (5, 2, 1) (5, 2, 1) (9, 2, 1) (5, 2, 1) (10, 2, 4) (5, 2, 1) (13, 2, 1) (5, 2, 1) (15, 2, 1) (5, 2, 1) (16, 2, 4) (5, 2, 1) (19, 2, 1) (5, 2, 1) (20, 2, 1) (4, 2, 1) (9, 2, 1) (5, 2, 1) (9, 2, 1) (9, 2, 1) (10, 2, 4) (9, 2, 1) (13, 2, 1) (9, 2, 1) (15, 2, 1) (9, 2, 1) (16, 2, 4) (9, 2, 1) (19, 2, 1) (9, 2, 1) (20, 2, 1) (4, 2, 1) (10, 2, 4) (5, 2, 1) (10, 2, 4) (9, 2, 1) (10, 2, 4) (10, 2, 4) (13, 2, 1) (10, 2, 4) (15, 2, 1) (10, 2, 4) (16, 2, 4) (10, 2, 4) (19, 2, 1) (10, 2, 4) (20, 2, 1) (4, 2, 1) (13, 2, 1) (5, 2, 1) (13, 2, 1) (9, 2, 1) (13, 2, 1) (10, 2, 4) (13, 2, 1) (13, 2, 1) (15, 2, 1) (13, 2, 1) (16, 2, 4) (13, 2, 1) (19, 2, 1) (13, 2, 1) (20, 2, 1) (4, 2, 1) (15, 2, 1) (5, 2, 1) (15, 2, 1) (9, 2, 1) (15, 2, 1) (10, 2, 4) (15, 2, 1) (13, 2, 1) (15, 2, 1) (15, 2, 1) (16, 2, 4) (15, 2, 1) (19, 2, 1) (15, 2, 1) (20, 2, 1) (4, 2, 1) (16, 2, 4) (5, 2, 1) (16, 2, 4) (9, 2, 1) (16, 2, 4) (10, 2, 4) (16, 2, 4) (13, 2, 1) (16, 2, 4) (15, 2, 1) (16, 2, 4) (16, 2, 4) (19, 2, 1) (16, 2, 4) (20, 2, 1) (4, 2, 1) (19, 2, 1) (5, 2, 1) (19, 2, 1) (9, 2, 1) (19, 2, 1) (10, 2, 4) (19, 2, 1) (13, 2, 1) (19, 2, 1) (15, 2, 1) (19, 2, 1) (16, 2, 4) (19, 2, 1) (19, 2, 1) (20, 2, 1) (4, 2, 1) (20, 2, 1) (5, 2, 1) (20, 2, 1) (9, 2, 1) (20, 2, 1) (10, 2, 4) (20, 2, 1) (13, 2, 1) (20, 2, 1) (15, 2, 1) (20, 2, 1) (16, 2, 4) (20, 2, 1) (19, 2, 1) (20, 2, 1) The number of unduplicated VA states are 48 so far List of valence states with penalty score from the lowest to highest 1 1 2 4 1 2 1 2 5 1 3 1 2 9 1 4 1 2 10 4 5 1 2 13 1 6 1 2 15 1 7 1 2 16 4 8 1 2 19 1 9 1 2 20 1 10 1 3 1 2 11 1 4 10 2 12 1 4 16 2 13 1 4 4 1 13 2 4 5 1 14 1 4 4 1 14 2 4 9 1 15 1 4 4 1 15 2 4 10 4 16 1 4 4 1 16 2 4 13 1 17 1 4 4 1 17 2 4 15 1 18 1 4 4 1 18 2 4 16 4 19 1 4 4 1 19 2 4 19 1 20 1 4 4 1 20 2 4 20 1 21 1 4 5 1 21 2 4 9 1 22 1 4 5 1 22 2 4 10 4 23 1 4 5 1 23 2 4 13 1 24 1 4 5 1 24 2 4 15 1 25 1 4 5 1 25 2 4 16 4 26 1 4 5 1 26 2 4 19 1 27 1 4 5 1 27 2 4 20 1 28 1 4 9 1 28 2 4 10 4 29 1 4 9 1 29 2 4 13 1 30 1 4 9 1 30 2 4 15 1 31 1 4 9 1 31 2 4 16 4 32 1 4 9 1 32 2 4 19 1 33 1 4 9 1 33 2 4 20 1 34 1 4 10 4 34 2 4 13 1 35 1 4 10 4 35 2 4 15 1 36 1 4 10 4 36 2 4 16 4 37 1 4 10 4 37 2 4 19 1 38 1 4 10 4 38 2 4 20 1 39 1 4 13 1 39 2 4 15 1 40 1 4 13 1 40 2 4 16 4 41 1 4 13 1 41 2 4 19 1 42 1 4 13 1 42 2 4 20 1 43 1 4 15 1 43 2 4 16 4 44 1 4 15 1 44 2 4 19 1 45 1 4 15 1 45 2 4 20 1 46 1 4 16 4 46 2 4 19 1 47 1 4 16 4 47 2 4 20 1 48 1 4 19 1 48 2 4 20 1 The current valence state (0) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (1) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 1 2 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (2) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 1 2 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (3) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 1 2 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (4) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 4 2 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (5) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 1 2 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (6) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 1 2 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (7) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 4 2 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (8) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 1 2 20 O32 2 0 The current valence state (9) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 1 2 The current valence state (10) is listed as the following 1 N1 2 3 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (11) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 2 4 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (12) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 2 4 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (13) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 1 2 5 O12 1 2 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (14) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 1 2 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 1 2 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (15) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 1 2 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 4 2 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (16) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 1 2 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 1 2 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (17) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 1 2 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 1 2 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (18) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 1 2 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 4 2 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (19) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 1 2 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 1 2 20 O32 2 0 The current valence state (20) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 1 2 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 1 2 The current valence state (21) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 1 2 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 1 2 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (22) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 1 2 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 4 2 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (23) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 1 2 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 1 2 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (24) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 1 2 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 1 2 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (25) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 1 2 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 4 2 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (26) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 1 2 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 1 2 20 O32 2 0 The current valence state (27) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 1 2 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 1 2 The current valence state (28) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 1 2 10 N2 4 2 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 single_b N1 CA1 3 single_b CA1 C1 1 single_b CA1 CB1 1 single_b C1 O11 2 single_b C1 O12 2 single_b CB1 CG1 3 single_b CG1 CD1 1 single_b CD1 OE1 1 single_b CD1 N2 3 single_b N2 CA2 1 single_b CA2 C2 1 single_b CA2 CB2 2 single_b C2 O2 2 single_b C2 N3 1 single_b CB2 SG2 2 single_b N3 CA3 2 single_b CA3 C3 2 single_b C3 O31 2 single_b C3 O32 2 single_a N1 0 0 0 0 single_a CA1 0 1 -1 0 single_a C1 0 0 0 0 single_a O11 0 0 0 0 single_a O12 0 0 0 0 single_a CB1 0 2 0 4 single_a CG1 0 2 0 4 single_a CD1 0 1 -1 0 single_a OE1 0 0 0 0 single_a N2 0 0 0 0 single_a CA2 0 0 0 0 single_a C2 0 0 0 0 single_a O2 0 0 0 0 single_a CB2 0 0 0 0 single_a SG2 0 0 0 0 single_a N3 0 0 0 0 single_a CA3 0 0 0 0 single_a C3 0 0 -1 -1 single_a O31 0 0 0 0 single_a O32 0 0 0 0 single 3 CA1 CB1 6 double_b N1 CA1 3 double_b CA1 C1 1 double_b CA1 CB1 2 double_b C1 O11 2 double_b C1 O12 2 double_b CB1 CG1 2 double_b CG1 CD1 2 double_b CD1 OE1 1 double_b CD1 N2 3 double_b N2 CA2 1 double_b CA2 C2 1 double_b CA2 CB2 2 double_b C2 O2 2 double_b C2 N3 1 double_b CB2 SG2 2 double_b N3 CA3 2 double_b CA3 C3 2 double_b C3 O31 2 double_b C3 O32 2 double_a N1 0 0 0 0 double_a CA1 0 1 -2 0 double_a C1 0 0 0 0 double_a O11 0 0 0 0 double_a O12 0 0 0 0 double_a CB1 0 2 0 4 double_a CG1 0 2 0 4 double_a CD1 0 1 -2 0 double_a OE1 0 0 0 0 double_a N2 0 0 0 0 double_a CA2 0 0 0 0 double_a C2 0 0 0 0 double_a O2 0 0 0 0 double_a CB2 0 0 0 0 double_a SG2 0 0 0 0 double_a N3 0 0 0 0 double_a CA3 0 0 0 0 double_a C3 0 0 -1 -1 double_a O31 0 0 0 0 double_a O32 0 0 0 0 double 3 CA1 CB1 6 double_b N1 CA1 3 double_b CA1 C1 1 double_b CA1 CB1 3 double_b C1 O11 2 double_b C1 O12 2 double_b CB1 CG1 1 double_b CG1 CD1 3 double_b CD1 OE1 1 double_b CD1 N2 3 double_b N2 CA2 1 double_b CA2 C2 1 double_b CA2 CB2 2 double_b C2 O2 2 double_b C2 N3 1 double_b CB2 SG2 2 double_b N3 CA3 2 double_b CA3 C3 2 double_b C3 O31 2 double_b C3 O32 2 double_a N1 0 0 0 0 double_a CA1 0 1 -3 0 double_a C1 0 0 0 0 double_a O11 0 0 0 0 double_a O12 0 0 0 0 double_a CB1 0 2 0 4 double_a CG1 0 2 0 4 double_a CD1 0 1 -3 0 double_a OE1 0 0 0 0 double_a N2 0 0 0 0 double_a CA2 0 0 0 0 double_a C2 0 0 0 0 double_a O2 0 0 0 0 double_a CB2 0 0 0 0 double_a SG2 0 0 0 0 double_a N3 0 0 0 0 double_a CA3 0 0 0 0 double_a C3 0 0 -1 -1 double_a O31 0 0 0 0 double_a O32 0 0 0 0 double 3 CA1 CB1 6 Cannot assign bond types for the current valence state The current valence state (29) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 1 2 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 1 2 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (30) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 1 2 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 1 2 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 single_b N1 CA1 3 single_b CA1 C1 1 single_b CA1 CB1 1 single_b C1 O11 2 single_b C1 O12 2 single_b CB1 CG1 3 single_b CG1 CD1 1 single_b CD1 OE1 1 single_b CD1 N2 2 single_b N2 CA2 1 single_b CA2 C2 1 single_b CA2 CB2 3 single_b C2 O2 2 single_b C2 N3 1 single_b CB2 SG2 1 single_b N3 CA3 2 single_b CA3 C3 2 single_b C3 O31 2 single_b C3 O32 2 single_a N1 0 0 0 0 single_a CA1 0 1 -1 0 single_a C1 0 0 0 0 single_a O11 0 0 0 0 single_a O12 0 0 0 0 single_a CB1 0 2 0 4 single_a CG1 0 2 0 4 single_a CD1 0 2 0 3 single_a OE1 0 0 0 0 single_a N2 0 2 0 3 single_a CA2 0 1 -1 0 single_a C2 0 0 0 0 single_a O2 0 0 0 0 single_a CB2 0 0 0 0 single_a SG2 0 0 0 0 single_a N3 0 0 0 0 single_a CA3 0 0 0 0 single_a C3 0 0 -1 -1 single_a O31 0 0 0 0 single_a O32 0 0 0 0 single 3 CA1 CB1 6 double_b N1 CA1 3 double_b CA1 C1 1 double_b CA1 CB1 2 double_b C1 O11 2 double_b C1 O12 2 double_b CB1 CG1 2 double_b CG1 CD1 2 double_b CD1 OE1 1 double_b CD1 N2 1 double_b N2 CA2 2 double_b CA2 C2 1 double_b CA2 CB2 3 double_b C2 O2 2 double_b C2 N3 1 double_b CB2 SG2 1 double_b N3 CA3 2 double_b CA3 C3 2 double_b C3 O31 2 double_b C3 O32 2 double_a N1 0 0 0 0 double_a CA1 0 1 -2 0 double_a C1 0 0 0 0 double_a O11 0 0 0 0 double_a O12 0 0 0 0 double_a CB1 0 2 0 4 double_a CG1 0 2 0 4 double_a CD1 0 2 0 3 double_a OE1 0 0 0 0 double_a N2 0 2 0 3 double_a CA2 0 1 -2 0 double_a C2 0 0 0 0 double_a O2 0 0 0 0 double_a CB2 0 0 0 0 double_a SG2 0 0 0 0 double_a N3 0 0 0 0 double_a CA3 0 0 0 0 double_a C3 0 0 -1 -1 double_a O31 0 0 0 0 double_a O32 0 0 0 0 double 3 CA1 CB1 6 double_b N1 CA1 3 double_b CA1 C1 1 double_b CA1 CB1 3 double_b C1 O11 2 double_b C1 O12 2 double_b CB1 CG1 1 double_b CG1 CD1 3 double_b CD1 OE1 1 double_b CD1 N2 -1 double_b N2 CA2 -1 double_b CA2 C2 1 double_b CA2 CB2 3 double_b C2 O2 2 double_b C2 N3 1 double_b CB2 SG2 1 double_b N3 CA3 2 double_b CA3 C3 2 double_b C3 O31 2 double_b C3 O32 2 double_a N1 0 0 0 0 double_a CA1 0 1 -3 0 double_a C1 0 0 0 0 double_a O11 0 0 0 0 double_a O12 0 0 0 0 double_a CB1 0 2 0 4 double_a CG1 0 2 0 4 double_a CD1 1 2 0 3 double_a OE1 0 0 0 0 double_a N2 2 2 3 3 double_a CA2 1 1 0 0 double_a C2 0 0 0 0 double_a O2 0 0 0 0 double_a CB2 0 0 0 0 double_a SG2 0 0 0 0 double_a N3 0 0 0 0 double_a CA3 0 0 0 0 double_a C3 0 0 -1 -1 double_a O31 0 0 0 0 double_a O32 0 0 0 0 double 3 CA1 CB1 6 Cannot assign bond types for the current valence state The current valence state (31) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 1 2 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 4 2 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (32) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 1 2 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 1 2 20 O32 2 0 The current valence state (33) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 1 2 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 1 2 The current valence state (34) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 4 2 11 CA2 4 0 12 C2 4 0 13 O2 1 2 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 single_b N1 CA1 3 single_b CA1 C1 1 single_b CA1 CB1 1 single_b C1 O11 2 single_b C1 O12 2 single_b CB1 CG1 3 single_b CG1 CD1 1 single_b CD1 OE1 2 single_b CD1 N2 1 single_b N2 CA2 3 single_b CA2 C2 1 single_b CA2 CB2 2 single_b C2 O2 1 single_b C2 N3 2 single_b CB2 SG2 2 single_b N3 CA3 3 single_b CA3 C3 1 single_b C3 O31 2 single_b C3 O32 2 single_a N1 0 0 0 0 single_a CA1 0 0 -1 -1 single_a C1 0 0 0 0 single_a O11 0 0 0 0 single_a O12 0 0 0 0 single_a CB1 0 0 0 0 single_a CG1 0 0 0 0 single_a CD1 0 0 0 0 single_a OE1 0 0 0 0 single_a N2 0 0 0 0 single_a CA2 0 1 -2 -1 single_a C2 0 2 0 3 single_a O2 0 0 0 0 single_a CB2 0 0 0 0 single_a SG2 0 0 0 0 single_a N3 0 1 -2 0 single_a CA3 0 0 0 0 single_a C3 0 0 0 0 single_a O31 0 0 0 0 single_a O32 0 0 0 0 single 11 CA2 C2 6 double_b N1 CA1 3 double_b CA1 C1 1 double_b CA1 CB1 1 double_b C1 O11 2 double_b C1 O12 2 double_b CB1 CG1 3 double_b CG1 CD1 1 double_b CD1 OE1 2 double_b CD1 N2 1 double_b N2 CA2 3 double_b CA2 C2 2 double_b CA2 CB2 2 double_b C2 O2 1 double_b C2 N3 1 double_b CB2 SG2 2 double_b N3 CA3 3 double_b CA3 C3 1 double_b C3 O31 2 double_b C3 O32 2 double_a N1 0 0 0 0 double_a CA1 0 0 -1 -1 double_a C1 0 0 0 0 double_a O11 0 0 0 0 double_a O12 0 0 0 0 double_a CB1 0 0 0 0 double_a CG1 0 0 0 0 double_a CD1 0 0 0 0 double_a OE1 0 0 0 0 double_a N2 0 0 0 0 double_a CA2 0 1 -3 -1 double_a C2 0 2 0 3 double_a O2 0 0 0 0 double_a CB2 0 0 0 0 double_a SG2 0 0 0 0 double_a N3 0 1 -1 0 double_a CA3 0 0 0 0 double_a C3 0 0 0 0 double_a O31 0 0 0 0 double_a O32 0 0 0 0 double 11 CA2 C2 6 double_b N1 CA1 3 double_b CA1 C1 1 double_b CA1 CB1 1 double_b C1 O11 2 double_b C1 O12 2 double_b CB1 CG1 3 double_b CG1 CD1 1 double_b CD1 OE1 2 double_b CD1 N2 1 double_b N2 CA2 3 double_b CA2 C2 3 double_b CA2 CB2 2 double_b C2 O2 1 double_b C2 N3 -1 double_b CB2 SG2 2 double_b N3 CA3 3 double_b CA3 C3 1 double_b C3 O31 2 double_b C3 O32 2 double_a N1 0 0 0 0 double_a CA1 0 0 -1 -1 double_a C1 0 0 0 0 double_a O11 0 0 0 0 double_a O12 0 0 0 0 double_a CB1 0 0 0 0 double_a CG1 0 0 0 0 double_a CD1 0 0 0 0 double_a OE1 0 0 0 0 double_a N2 0 0 0 0 double_a CA2 0 1 -4 -1 double_a C2 1 2 0 3 double_a O2 0 0 0 0 double_a CB2 0 0 0 0 double_a SG2 0 0 0 0 double_a N3 1 1 0 0 double_a CA3 0 0 0 0 double_a C3 0 0 0 0 double_a O31 0 0 0 0 double_a O32 0 0 0 0 double 11 CA2 C2 6 Cannot assign bond types for the current valence state The current valence state (35) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 4 2 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 1 2 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (36) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 4 2 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 4 2 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (37) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 4 2 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 1 2 20 O32 2 0 The current valence state (38) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 4 2 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 1 2 The current valence state (39) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 1 2 14 CB2 4 0 15 SG2 1 2 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (40) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 1 2 14 CB2 4 0 15 SG2 2 0 16 N3 4 2 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (41) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 1 2 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 1 2 20 O32 2 0 The current valence state (42) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 1 2 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 1 2 The current valence state (43) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 1 2 16 N3 4 2 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 2 0 The current valence state (44) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 1 2 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 1 2 20 O32 2 0 The current valence state (45) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 1 2 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 1 2 The current valence state (46) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 4 2 17 CA3 4 0 18 C3 5 0 19 O31 1 2 20 O32 2 0 The current valence state (47) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 4 2 17 CA3 4 0 18 C3 5 0 19 O31 2 0 20 O32 1 2 The current valence state (48) is listed as the following 1 N1 3 0 2 CA1 4 0 3 C1 5 0 4 O11 2 0 5 O12 2 0 6 CB1 4 0 7 CG1 4 0 8 CD1 4 0 9 OE1 2 0 10 N2 3 0 11 CA2 4 0 12 C2 4 0 13 O2 2 0 14 CB2 4 0 15 SG2 2 0 16 N3 3 0 17 CA3 4 0 18 C3 5 0 19 O31 1 2 20 O32 1 2 Cannot successfully assign bond type for this molecule, please : (1) double check the structure (the connectivity) and/or (2) adjust atom valence penalty parameters in APS.DAT, and/or (3) increase MAXVASTATE in define.h and recompile bondtype.C