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|
%VERSION VERSION_STAMP = V0001.000 DATE = 05/05/17 13:22:12
%FLAG CTITLE
%FORMAT(20a4)
%FLAG POINTERS
%FORMAT(10I8)
42 8 22 19 47 25 65 30 0 0
205 3 19 25 30 10 20 28 1 0
0 0 0 0 0 0 0 0 16 0
0
%FLAG FORCE_FIELD_TYPE
%FORMAT(i2,a78)
1 CHARMM: >>>>> Includes phi, psi cross term map (CMAP) correction <<<<<<<
%FLAG ATOM_NAME
%FORMAT(20a4)
CAY HY1 HY2 HY3 CY OY N HN CA HA CB HB1 HB2 HB3 C O N HN CA HA
CB HB1 HB2 HB3 C O N HN CA HA CB HB1 HB2 HB3 C O NT HNT CAT HT1
HT2 HT3
%FLAG CHARGE
%COMMENT Atomic charge multiplied by sqrt(332.0716D0) (CCELEC)
%FORMAT(3E24.16)
-4.9201645948077797E+00 1.6400548649359266E+00 1.6400548649359266E+00
1.6400548649359266E+00 9.2936442346369166E+00 -9.2936442346369166E+00
-8.5647309613320601E+00 5.6490778681126361E+00 1.2755982282834986E+00
1.6400548649359266E+00 -4.9201645948077797E+00 1.6400548649359266E+00
1.6400548649359266E+00 1.6400548649359266E+00 9.2936442346369166E+00
-9.2936442346369166E+00 -8.5647309613320601E+00 5.6490778681126361E+00
1.2755982282834986E+00 1.6400548649359266E+00 -4.9201645948077797E+00
1.6400548649359266E+00 1.6400548649359266E+00 1.6400548649359266E+00
9.2936442346369166E+00 -9.2936442346369166E+00 -8.5647309613320601E+00
5.6490778681126361E+00 1.2755982282834986E+00 1.6400548649359266E+00
-4.9201645948077797E+00 1.6400548649359266E+00 1.6400548649359266E+00
1.6400548649359266E+00 9.2936442346369166E+00 -9.2936442346369166E+00
-8.5647309613320601E+00 5.6490778681126361E+00 -2.0045115015883548E+00
1.6400548649359266E+00 1.6400548649359266E+00 1.6400548649359266E+00
%FLAG ATOMIC_NUMBER
%FORMAT(10I8)
6 1 1 1 6 8 7 1 6 1
6 1 1 1 6 8 7 1 6 1
6 1 1 1 6 8 7 1 6 1
6 1 1 1 6 8 7 1 6 1
1 1
%FLAG MASS
%FORMAT(5E16.8)
1.20110000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20110000E+01
1.59990000E+01 1.40070000E+01 1.00800000E+00 1.20110000E+01 1.00800000E+00
1.20110000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20110000E+01
1.59990000E+01 1.40070000E+01 1.00800000E+00 1.20110000E+01 1.00800000E+00
1.20110000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20110000E+01
1.59990000E+01 1.40070000E+01 1.00800000E+00 1.20110000E+01 1.00800000E+00
1.20110000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20110000E+01
1.59990000E+01 1.40070000E+01 1.00800000E+00 1.20110000E+01 1.00800000E+00
1.00800000E+00 1.00800000E+00
%FLAG ATOM_TYPE_INDEX
%FORMAT(10I8)
1 2 2 2 3 4 5 6 7 8
1 2 2 2 3 4 5 6 7 8
1 2 2 2 3 4 5 6 7 8
1 2 2 2 3 4 5 6 1 2
2 2
%FLAG NUMBER_EXCLUDED_ATOMS
%FORMAT(10I8)
8 5 4 3 7 3 10 4 10 7
6 3 2 1 7 3 10 4 10 7
6 3 2 1 7 3 10 4 10 7
6 3 2 1 7 3 5 4 3 2
1 1
%FLAG NONBONDED_PARM_INDEX
%FORMAT(10I8)
1 2 4 7 11 16 22 29 2 3
5 8 12 17 23 30 4 5 6 9
13 18 24 31 7 8 9 10 14 19
25 32 11 12 13 14 15 20 26 33
16 17 18 19 20 21 27 34 22 23
24 25 26 27 28 35 29 30 31 32
33 34 35 36
%FLAG RESIDUE_LABEL
%FORMAT(20a4)
ALA ALA ALA
%FLAG RESIDUE_POINTER
%FORMAT(10I8)
1 17 27
%FLAG BOND_FORCE_CONSTANT
%FORMAT(5E16.8)
2.50000000E+02 3.70000000E+02 3.22000000E+02 6.20000000E+02 2.22500000E+02
4.40000000E+02 3.20000000E+02 2.50000000E+02 3.30000000E+02 3.20000000E+02
%FLAG BOND_EQUIL_VALUE
%FORMAT(5E16.8)
1.49000000E+00 1.34500000E+00 1.11100000E+00 1.23000000E+00 1.53800000E+00
9.97000000E-01 1.43000000E+00 1.49000000E+00 1.08000000E+00 1.43000000E+00
%FLAG ANGLE_FORCE_CONSTANT
%FORMAT(5E16.8)
3.55000000E+01 3.30000000E+01 8.00000000E+01 8.00000000E+01 8.00000000E+01
3.40000000E+01 5.00000000E+01 3.50000000E+01 4.80000000E+01 7.00000000E+01
5.00000000E+01 3.50000000E+01 5.00000000E+01 5.20000000E+01 3.34300000E+01
8.00000000E+01 8.00000000E+01 5.00000000E+01 3.50000000E+01 5.15000000E+01
%FLAG ANGLE_EQUIL_VALUE
%FORMAT(3E25.17)
1.89193690916185342E+00 1.91113553093379096E+00 2.11184839491313880E+00
2.03330857857339398E+00 2.13802833369305390E+00 2.14675497995302544E+00
2.09439510239319526E+00 2.04203522483336553E+00 1.88495559215387587E+00
1.98094870101356402E+00 1.86750229963393255E+00 1.93731546971370583E+00
1.91113553093379096E+00 1.88495559215387587E+00 1.92160750644575673E+00
2.11184839491313880E+00 2.03330857857339398E+00 2.09439510239319526E+00
2.04203522483336553E+00 1.91113553093379096E+00
%FLAG CHARMM_UREY_BRADLEY_COUNT
%COMMENT V(ub) = K_ub(r_ik - R_ub)**2
%COMMENT Number of Urey Bradley terms and types
%FORMAT(2I8)
27 3
%FLAG CHARMM_UREY_BRADLEY
%COMMENT List of the two atoms and its parameter index
%COMMENT in each UB term: i,k,index
%FORMAT(10I8)
2 3 1 2 4 1 2 5 2 3
4 1 3 5 2 4 5 2 9 12
3 9 13 3 9 14 3 12 13 1
12 14 1 13 14 1 19 22 3 19
23 3 19 24 3 22 23 1 22 24
1 23 24 1 29 32 3 29 33 3
29 34 3 32 33 1 32 34 1 33
34 1 40 41 1 40 42 1 41 42
1
%FLAG CHARMM_UREY_BRADLEY_FORCE_CONSTANT
%COMMENT K_ub: kcal/mol/A**2
%FORMAT(5E16.8)
5.40000000E+00 3.00000000E+01 2.25300000E+01
%FLAG CHARMM_UREY_BRADLEY_EQUIL_VALUE
%COMMENT r_ub: A
%FORMAT(5E16.8)
1.80200000E+00 2.16300000E+00 2.17900000E+00
%FLAG DIHEDRAL_FORCE_CONSTANT
%FORMAT(5E16.8)
2.50000000E+00 1.60000000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.80000000E+00 2.00000000E-01 2.50000000E+00 2.50000000E+00
2.00000000E-01 0.00000000E+00 6.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E+00 1.60000000E+00 2.50000000E+00 0.00000000E+00
0.00000000E+00 1.40000000E+00 0.00000000E+00 1.60000000E+00 2.50000000E+00
0.00000000E+00 2.50000000E+00 0.00000000E+00
%FLAG DIHEDRAL_PERIODICITY
%FORMAT(5E16.8)
2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00
1.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00
3.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00
1.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00
1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00
3.00000000E+00 2.00000000E+00 3.00000000E+00
%FLAG DIHEDRAL_PHASE
%FORMAT(5E16.8)
3.14159265E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 3.14159265E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 3.14159265E+00 0.00000000E+00 3.14159265E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159265E+00
0.00000000E+00 3.14159265E+00 0.00000000E+00
%FLAG SCEE_SCALE_FACTOR
%FORMAT(5E16.8)
1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00
1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00
1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00
1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00
1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00
1.00000000E+00 1.00000000E+00 1.00000000E+00
%FLAG SCNB_SCALE_FACTOR
%FORMAT(5E16.8)
1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00
1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00
1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00
1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00
1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00
1.00000000E+00 1.00000000E+00 1.00000000E+00
%FLAG CHARMM_NUM_IMPROPERS
%COMMENT Number of terms contributing to the
%COMMENT quadratic four atom improper energy term:
%COMMENT V(improper) = K_psi(psi - psi_0)**2
%FORMAT(10I8)
11
%FLAG CHARMM_IMPROPERS
%COMMENT List of the four atoms in each improper term
%COMMENT i,j,k,l,index i,j,k,l,index
%COMMENT where index is into the following two lists:
%COMMENT CHARMM_IMPROPER_{FORCE_CONSTANT,IMPROPER_PHASE}
%FORMAT(10I8)
5 1 7 6 1 7 5 9 8 2
15 9 17 16 1 9 7 15 11 3
17 15 19 18 2 25 19 27 26 1
19 17 25 21 3 27 25 29 28 2
29 27 35 31 3 37 35 39 38 2
35 29 37 36 1
%FLAG CHARMM_NUM_IMPR_TYPES
%COMMENT Number of unique parameters contributing to the
%COMMENT quadratic four atom improper energy term
%FORMAT(1I8)
3
%FLAG CHARMM_IMPROPER_FORCE_CONSTANT
%COMMENT K_psi: kcal/mole/rad**2
%FORMAT(5E16.8)
1.20000000E+02 2.00000000E+01 1.00000000E+02
%FLAG CHARMM_IMPROPER_PHASE
%COMMENT psi: radians
%FORMAT(5E16.8)
0.00000000E+00 0.00000000E+00 6.09119909E-01
%FLAG SOLTY
%FORMAT(5E16.8)
0.00000000E+00
%FLAG LENNARD_JONES_ACOEF
%FORMAT(3E24.16)
1.9136238690375928E+06 9.3273170044881190E+04 2.5215628838626608E+03
1.8817145325794662E+06 8.8219519385371299E+04 1.8454937600000000E+06
7.8232958784511918E+05 2.9572311958222777E+04 7.5632360393402458E+05
2.8637048204317159E+05 1.6150318076691390E+06 6.8302639168618378E+04
1.5730411891415559E+06 6.2064871065477643E+05 1.3165904011680079E+06
1.2257950352773328E+03 5.8619918176552899E+00 1.0443935461513495E+03
1.9177170259300729E+02 6.0933367984903236E+02 3.0882604789375229E-06
1.7616888801963734E+06 9.7749169197202442E+04 1.7476109981992734E+06
7.6234440411338420E+05 1.5350319889737580E+06 1.8035642024128761E+03
1.5745873408867414E+06 9.3273170044881190E+04 2.5215628838626608E+03
8.8219519385371299E+04 2.9572311958222777E+04 6.8302639168618378E+04
5.8619918176552899E+00 9.7749169197202442E+04 2.5215628838626608E+03
%FLAG LENNARD_JONES_BCOEF
%FORMAT(3E24.16)
7.8253411305324551E+02 1.2510841764802271E+02 1.4896225487683587E+01
8.4028678433494395E+02 1.3175471954107928E+02 9.0112000000000000E+02
5.5372315117248411E+02 7.7960320675811644E+01 5.8955904361510193E+02
3.7075305983999965E+02 9.0396274311309730E+02 1.3462071944937435E+02
9.6606358743307453E+02 6.2016283283809321E+02 1.0262905636000003E+03
1.7246496291079918E+01 8.6366978783292059E-01 1.7238509581379120E+01
7.5493059634400677E+00 1.5289896454943387E+01 7.5381690623420230E-04
5.3091451367561967E+02 9.0562770962601235E+01 5.7260884268389100E+02
3.8650793506409553E+02 6.2316594042842542E+02 1.4792540121154051E+01
3.5491828252562487E+02 1.2510841764802271E+02 1.4896225487683587E+01
1.3175471954107928E+02 7.7960320675811644E+01 1.3462071944937435E+02
8.6366978783292059E-01 9.0562770962601235E+01 1.4896225487683587E+01
%FLAG LENNARD_JONES_14_ACOEF
%FORMAT(3E24.16)
9.0657379084949906E+04 1.8428152636329229E+04 2.5215628838626608E+03
4.1064981063699443E+05 8.8219519385371445E+04 1.8454937600000000E+06
5.7777387626199576E+04 8.4261427397045609E+03 2.7417886236938258E+05
2.7866191810705470E+04 1.2715813181503887E+05 2.0716152484524384E+04
5.9422589997490286E+05 6.7292987992743627E+04 1.5753255675771003E+05
1.8132585791999887E+02 5.8619918176552899E+00 1.0443935461513495E+03
2.5096093690802419E+01 9.3498782964680515E+01 3.0882604789375187E-06
9.0657379084949906E+04 1.8428152636329229E+04 4.1064981063699443E+05
5.7777387626199576E+04 1.2715813181503887E+05 1.8132585791999887E+02
9.0657379084949906E+04 1.8428152636329229E+04 2.5215628838626608E+03
8.8219519385371445E+04 8.4261427397045609E+03 2.0716152484524384E+04
5.8619918176552899E+00 1.8428152636329229E+04 2.5215628838626608E+03
%FLAG LENNARD_JONES_14_BCOEF
%FORMAT(3E24.16)
6.0218727679999986E+01 3.3065612070731468E+01 1.4896225487683587E+01
2.3340705577281992E+02 1.3175471954107940E+02 9.0112000000000000E+02
8.9475525546231481E+01 4.1614567301854414E+01 3.5496902977442369E+02
1.1565367295999995E+02 1.5082021791001515E+02 7.4139169075978288E+01
5.9376070738215299E+02 2.0420563040716846E+02 3.5500147240000007E+02
3.9441127724648419E+00 8.6366978783292059E-01 1.7238509581379120E+01
2.7309756545650936E+00 5.9893532921903283E+00 7.5381690623420186E-04
6.0218727679999986E+01 3.3065612070731468E+01 2.3340705577281992E+02
8.9475525546231481E+01 1.5082021791001515E+02 3.9441127724648419E+00
6.0218727679999986E+01 3.3065612070731468E+01 1.4896225487683587E+01
1.3175471954107940E+02 4.1614567301854414E+01 7.4139169075978288E+01
8.6366978783292059E-01 3.3065612070731468E+01 1.4896225487683587E+01
%FLAG BONDS_INC_HYDROGEN
%FORMAT(10I8)
0 3 3 0 6 3 0 9 3 18
21 6 24 27 9 30 33 3 30 36
3 30 39 3 48 51 6 54 57 9
60 63 3 60 66 3 60 69 3 78
81 6 84 87 9 90 93 3 90 96
3 90 99 3 108 111 6 114 117 3
114 120 3 114 123 3
%FLAG BONDS_WITHOUT_HYDROGEN
%FORMAT(10I8)
12 0 1 12 18 2 15 12 4 30
24 5 18 24 7 42 24 8 42 48
2 45 42 4 60 54 5 48 54 7
72 54 8 72 78 2 75 72 4 90
84 5 78 84 7 102 84 8 105 102
4 102 108 2 108 114 10
%FLAG ANGLES_INC_HYDROGEN
%FORMAT(10I8)
3 0 6 1 3 0 9 1 3 0
12 2 6 0 9 1 6 0 12 2
9 0 12 2 12 18 21 6 21 18
24 8 18 24 27 9 27 24 30 12
27 24 42 13 24 30 33 15 24 30
36 15 24 30 39 15 33 30 36 1
33 30 39 1 36 30 39 1 42 48
51 6 51 48 54 8 48 54 57 9
57 54 60 12 57 54 72 13 54 60
63 15 54 60 66 15 54 60 69 15
63 60 66 1 63 60 69 1 66 60
69 1 72 78 81 6 81 78 84 8
78 84 87 9 87 84 90 12 87 84
102 13 84 90 93 15 84 90 96 15
84 90 99 15 93 90 96 1 93 90
99 1 96 90 99 1 102 108 111 6
111 108 114 19 108 114 117 20 108 114
120 20 108 114 123 20 117 114 120 1
117 114 123 1 120 114 123 1
%FLAG ANGLES_WITHOUT_HYDROGEN
%FORMAT(10I8)
0 12 15 3 0 12 18 4 15 12
18 5 12 18 24 7 18 24 30 10
18 24 42 11 30 24 42 14 24 42
45 16 24 42 48 17 45 42 48 5
42 48 54 7 48 54 60 10 48 54
72 11 60 54 72 14 54 72 75 16
54 72 78 17 75 72 78 5 72 78
84 7 78 84 90 10 78 84 102 11
90 84 102 14 84 102 105 16 84 102
108 17 105 102 108 5 102 108 114 18
%FLAG DIHEDRALS_INC_HYDROGEN
%FORMAT(10I8)
0 12 18 21 1 3 0 12 15 4
3 0 12 18 5 6 0 12 15 4
6 0 12 18 5 9 0 12 15 4
9 0 12 18 5 12 18 24 27 6
15 12 18 21 9 18 24 30 33 11
18 24 30 36 11 18 24 30 39 11
21 18 24 27 14 21 18 24 30 15
21 18 24 42 16 24 42 48 51 17
27 24 30 33 11 27 24 30 36 11
27 24 30 39 11 27 24 42 45 20
27 24 42 48 21 33 30 24 42 11
36 30 24 42 11 39 30 24 42 11
42 48 54 57 6 45 42 48 51 9
48 54 60 63 11 48 54 60 66 11
48 54 60 69 11 51 48 54 57 14
51 48 54 60 15 51 48 54 72 16
54 72 78 81 17 57 54 60 63 11
57 54 60 66 11 57 54 60 69 11
57 54 72 75 20 57 54 72 78 21
63 60 54 72 11 66 60 54 72 11
69 60 54 72 11 72 78 84 87 6
75 72 78 81 9 78 84 90 93 11
78 84 90 96 11 78 84 90 99 11
81 78 84 87 14 81 78 84 90 15
81 78 84 102 16 84 102 108 111 17
87 84 90 93 11 87 84 90 96 11
87 84 90 99 11 87 84 102 105 20
87 84 102 108 21 93 90 84 102 11
96 90 84 102 11 99 90 84 102 11
102 108 114 117 26 102 108 114 120 26
102 108 114 123 26 105 102 108 111 9
111 108 114 117 28 111 108 114 120 28
111 108 114 123 28
%FLAG DIHEDRALS_WITHOUT_HYDROGEN
%FORMAT(10I8)
0 12 -18 24 2 0 12 18 24 3
12 18 24 30 7 12 18 24 42 8
15 12 18 24 10 18 24 42 45 12
18 24 42 48 13 24 42 -48 54 18
24 42 48 54 19 30 24 42 45 22
30 24 42 48 23 42 48 54 60 7
42 48 54 72 8 45 42 48 54 10
48 54 72 75 12 48 54 72 78 13
54 72 -78 84 18 54 72 78 84 19
60 54 72 75 22 60 54 72 78 23
72 78 84 90 7 72 78 84 102 8
75 72 78 84 10 78 84 102 105 12
78 84 102 108 13 84 102 -108 114 24
84 102 108 114 25 90 84 102 105 22
90 84 102 108 23 105 102 108 114 27
%FLAG EXCLUDED_ATOMS_LIST
%FORMAT(10I8)
2 3 4 5 6 7 8 9 3 4
5 6 7 4 5 6 7 5 6 7
6 7 8 9 10 11 15 7 8 9
8 9 10 11 12 13 14 15 16 17
9 10 11 15 10 11 12 13 14 15
16 17 18 19 11 12 13 14 15 16
17 12 13 14 15 16 17 13 14 15
14 15 15 16 17 18 19 20 21 25
17 18 19 18 19 20 21 22 23 24
25 26 27 19 20 21 25 20 21 22
23 24 25 26 27 28 29 21 22 23
24 25 26 27 22 23 24 25 26 27
23 24 25 24 25 25 26 27 28 29
30 31 35 27 28 29 28 29 30 31
32 33 34 35 36 37 29 30 31 35
30 31 32 33 34 35 36 37 38 39
31 32 33 34 35 36 37 32 33 34
35 36 37 33 34 35 34 35 35 36
37 38 39 40 41 42 37 38 39 38
39 40 41 42 39 40 41 42 40 41
42 41 42 42 0
%FLAG HBOND_ACOEF
%FORMAT(5E16.8)
%FLAG HBOND_BCOEF
%FORMAT(5E16.8)
%FLAG HBCUT
%FORMAT(5E16.8)
%FLAG AMBER_ATOM_TYPE
%FORMAT(20a4)
CT3 HA HA HA C O NH1 H CT1 HB CT3 HA HA HA C O NH1 H CT1 HB
CT3 HA HA HA C O NH1 H CT1 HB CT3 HA HA HA C O NH1 H CT3 HA
HA HA
%FLAG TREE_CHAIN_CLASSIFICATION
%FORMAT(20a4)
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA
%FLAG JOIN_ARRAY
%FORMAT(10I8)
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0
%FLAG IROTAT
%FORMAT(10I8)
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0
%FLAG CHARMM_CMAP_COUNT
%COMMENT Number of CMAP terms, number of unique CMAP parameters
%FORMAT(2I8)
2 1
%FLAG CHARMM_CMAP_RESOLUTION
%COMMENT Number of steps along each phi/psi CMAP axis
%COMMENT for each CMAP_PARAMETER grid
%FORMAT(20I4)
24
%FLAG CHARMM_CMAP_PARAMETER_01
%FORMAT(8(F9.5))
0.12679 0.76870 0.97126 1.25097 2.12101 2.69543 2.06444 1.76479
0.75587 -0.71347 0.97613 -2.47552 -5.45565 -5.09645 -5.30585 -3.97563
-3.08858 -2.78420 -2.67712 -2.64606 -2.33535 -2.01044 -1.60804 -0.48225
-0.80229 1.37709 1.57702 1.87229 2.39899 2.46163 2.33384 1.90407
1.06146 0.51840 -0.11632 -3.57544 -5.28448 -5.16031 -4.19601 -3.27621
-2.71534 -1.80620 -1.10178 -1.21032 -1.00881 -0.63710 -1.60336 -1.77687
-0.63481 1.15621 1.62435 2.04720 2.65391 2.69141 2.29642 1.96045
1.32493 2.03829 -1.15151 -3.14861 -4.05828 -4.53185 -3.79637 -2.57209
-1.72725 -0.96141 -0.28291 -0.47912 -1.03934 -1.61806 -1.72546 -1.37636
0.21400 1.52137 1.97744 2.37795 2.92947 2.89341 2.43581 2.16297
1.76150 1.19009 -1.21861 -2.10890 -2.97610 -3.40534 -2.76844 -1.83603
-0.95795 0.02179 -0.03276 -0.66588 -1.32117 -1.21232 -0.89317 -0.89704
0.87395 1.95916 2.50899 2.84110 3.69896 3.30933 2.61430 2.48172
2.69466 1.08244 -0.39832 -1.76180 -2.94511 -3.29469 -2.30830 -0.85548
-0.08732 0.43904 0.69188 -0.58633 -1.02721 -0.97664 -0.46758 0.10402
1.76738 2.28665 2.81803 3.06550 3.37062 3.39744 2.73031 2.87879
2.54201 1.54524 -0.09215 -1.69444 -2.81231 -2.80243 -1.85636 -0.30624
-0.12244 0.44468 0.81015 -0.05863 -0.27029 -0.17883 0.20236 0.49381
1.45601 2.74318 2.58945 3.04623 3.45151 3.31916 3.05290 3.87372
2.42065 0.94910 0.00837 -1.38298 -2.13893 -2.08738 -1.26830 -0.49437
0.26758 0.90825 0.53752 0.30626 0.06954 0.09746 0.26306 0.60322
1.39679 3.34909 2.18092 2.94296 3.81407 3.67580 3.55531 3.88729
2.10126 -0.19094 -0.73224 -1.38204 -0.67388 -0.81739 -0.82698 -0.11180
0.05371 0.29640 0.69224 0.42896 -0.03610 -0.03382 -0.19430 0.40021
0.24665 1.22998 1.71696 3.16857 4.20819 4.36686 4.25108 3.34811
0.99754 -1.28754 -1.17990 -0.68430 -0.85366 -1.15876 -0.34755 0.11481
0.24280 0.32242 0.37014 -0.37495 -0.67694 -1.32343 -1.36665 -0.21877
-1.19673 0.07806 2.34741 4.21135 5.37600 5.36494 4.35520 2.43651
0.40847 -0.59084 -0.43596 -0.50121 -0.82223 -0.60721 0.05791 0.24658
-0.07057 0.37943 0.24777 -0.57168 -1.28291 -1.71577 -1.83982 -1.98711
-1.17472 1.06703 4.18046 6.74161 6.07077 4.78147 2.75834 1.29581
0.57115 -0.19648 0.25186 -0.73214 1.28936 1.49759 1.89055 2.19849
0.16929 0.53400 0.33178 -1.27632 -2.55007 -3.31215 -3.13667 -2.64226
0.29359 5.58807 3.73262 3.21762 3.27245 2.49232 1.56370 1.35676
0.83141 0.63017 1.59197 0.82192 0.48607 0.71576 0.99602 1.59158
-0.36740 0.18177 -0.61392 -2.26790 -3.51646 -3.59770 -3.04334 -1.76502
2.83231 0.78799 0.32328 0.47923 0.62860 0.97633 1.23875 1.67195
1.64548 2.52034 1.60697 0.77635 0.11978 0.07039 0.12117 -1.56923
-1.21301 -1.84636 -2.74451 -3.79253 -3.93488 -3.61593 -2.67575 -0.92417
-0.77834 -1.91268 -2.05214 -1.84628 -1.04743 0.18340 1.68295 2.22350
1.35837 2.44866 1.43692 0.67857 -0.23706 -0.53532 -0.79038 -2.18258
-3.25114 -4.19511 -4.26927 -3.90821 -3.45562 -2.77397 1.75537 0.31341
-2.96381 -3.48373 -3.51708 -2.72486 -1.40551 0.33620 1.42845 1.39463
0.97037 2.46272 1.52243 0.55362 -0.40738 -1.48295 -3.61392 -4.15981
-4.94558 -4.78404 -3.76454 -2.95914 -1.96385 -1.07126 -1.59958 -2.44532
-4.02907 -3.93266 -3.55848 -2.51398 -1.03732 0.36200 0.81438 0.75411
0.50237 1.90342 0.77022 -0.41642 -3.28631 -3.87527 -4.90780 -5.70443
-5.64566 -4.39604 -2.86545 -2.36817 -2.86049 -3.41656 -3.66649 -3.85907
-3.33827 -2.96022 -2.31170 -1.27289 -0.24647 0.72261 0.66807 0.43813
2.39533 1.63247 -2.04145 -3.21810 -3.91508 -4.85251 -5.69650 -6.31437
-5.68369 -4.17062 -3.14100 -3.50882 -3.75643 -3.64081 -3.64043 -3.55069
-2.24486 -1.63210 -1.00064 -0.17044 0.52644 0.82371 0.51714 -0.01312
-0.37091 -1.21372 -2.30565 -3.42058 -4.48496 -5.69314 -6.19915 -6.25387
-5.21131 -4.17438 -3.68515 -4.15136 -4.16197 -3.72515 -3.71531 -2.60676
-1.72084 -1.17783 -0.42843 0.27773 0.80790 0.80326 0.48251 -0.33690
-0.78627 -1.77407 -2.79322 -3.82856 -5.21180 -6.63685 -6.98994 -6.10880
-5.45241 -3.91145 -4.32100 -4.58724 -4.10261 -3.77282 -3.15730 -2.64839
-1.85064 -1.09242 -0.44502 0.12849 1.00552 0.88482 0.48585 -0.21847
-0.85767 -1.68233 -3.01440 -4.48111 -6.05351 -6.86540 -6.87113 -5.72824
-3.91223 -4.80211 -5.03464 -4.71599 -4.60108 -4.08622 -3.27463 -2.41094
-1.96923 -1.11665 -0.54025 -0.15033 0.76352 1.03889 0.75848 0.31353
-0.33305 -1.87277 -3.36627 -5.00826 -6.12481 -7.03483 -6.72432 -3.70020
-4.51062 -5.18565 -5.36162 -4.84749 -4.44432 -4.00426 -3.41572 -2.75123
-2.11125 -1.16896 -0.32279 -0.00692 0.31666 1.08627 0.93917 0.62534
-0.16636 -1.83031 -3.46947 -4.94603 -6.11256 -1.91558 -4.04731 -4.99674
-4.99673 -4.84269 -4.88662 -4.30054 -4.49462 -4.44221 -4.16357 -3.18351
-1.75759 -0.40362 0.02392 0.36239 0.63452 1.26492 1.36136 0.94842
-0.07368 -1.48356 -3.15282 1.83512 -1.76286 -5.09366 -5.74483 -5.39007
-4.78393 -4.19063 -4.11542 -4.04228 -4.12557 -4.02855 -4.02610 -2.93791
-0.81059 -0.07150 0.37889 0.54331 1.27788 1.64131 1.69884 1.51995
0.63195 -1.08867 -2.73653 -0.73524 -4.56383 -6.40835 -5.88945 -5.14175
-4.19497 -3.66649 -3.84345 -3.81883 -3.82618 -3.59682 -2.99479 -2.23102
%FLAG CHARMM_CMAP_INDEX
%COMMENT Atom index i,j,k,l,m of the cross term
%COMMENT and then pointer to CHARMM_CMAP_PARAMETER_n
%FORMAT(6I8)
15 17 19 25 27 1
25 27 29 35 37 1
%FLAG RADIUS_SET
%FORMAT(1a80)
modified Bondi radii (mbondi)
%FLAG RADII
%FORMAT(5E16.8)
1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00
1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00
1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00
1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00
1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00
1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00
1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00
1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00
1.30000000E+00 1.30000000E+00
%FLAG SCREEN
%FORMAT(5E16.8)
7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01
%FLAG IPOL
%FORMAT(1I8)
0
|
