suppmat_figure1. 487KB Jun 05 2011 09:30:56 PM
Supplementary Material for
ICFF: A New Method to Incorporate Implicit Flexibility into an
Internal Coordinate Force Field
VSEVOLOD KATRITCH, MAXIM TOTROV and RUBEN ABAGYAN
Figure SM1. “Local” conformational energy torsion profiles for all molecules in
MMFF94s evaluation suite. Full names of the molecules and definition of the torsion
angles can be found in Table SM1.
Conformational energies are calculated in the rigid geometry model with ICFF (red
dashed lines) and MMFF94s (blue dotted lines) “local” energy functions at different
values of the torsion angle. For the Cartesian model calculations (solid lines), bond
lengths and bond angles for each value of the torsion angle are relaxed in Cartesian
coordinates with the MMFF94s local energy. Marked with circles are data points
included in the calculation of the energy RMSD (E MMFF94s(local) < 5 kcal). Torsion profiles
are ranked from 1 to 110 according to their ICFF RMSD values.
(1) am02(C-N-C-H): Rmsd=0.11 kcal (Rank 46)
(2) am04(C-N-C-C): Rmsd=0.29 kcal (Rank 84)
15
15
14
14
13
13
12
12
11
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(3) am07(H-C-N-C): Rmsd=0.40 kcal (Rank 99)
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(4) am09(N-C-C-N): Rmsd=0.08 kcal (Rank 30)
14
13
12
3
11
10
9
8
2
7
6
5
4
1
3
2
1
0
0
0
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0
(5) am09(H-C-N-C): Rmsd=0.16 kcal (Rank 69)
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(6) am10(N-C-C-N): Rmsd=0.12 kcal (Rank 51)
9
8
3
7
6
2
5
4
3
1
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1
0
0
0
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(7) am10(C-C-N-C): Rmsd=0.45 kcal (Rank 102)
(8) am13(C-C-N-C): Rmsd=0.05 kcal (Rank 15)
15
9
14
8
13
12
7
11
10
6
9
5
8
7
4
6
5
3
4
2
3
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1
1
0
0
0
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0
(9) am13(H-O-N-C): Rmsd=0.11 kcal (Rank 44)
60
120
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(10) am14(H-O-N-C): Rmsd=0.02 kcal (Rank 5)
2
2
1
1
0
0
0
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0
(11) am14(C-N-C-H): Rmsd=0.09 kcal (Rank 38)
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(12) am14(C-C-N-C): Rmsd=0.04 kcal (Rank 8)
15
14
13
4
12
11
10
3
9
8
7
2
6
5
4
1
3
2
1
0
0
0
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(13) am15(C-C-N-C): Rmsd=0.89 kcal (Rank 109)
(14) am15(C-C-C-N): Rmsd=0.21 kcal (Rank 78)
15
14
13
12
11
2
10
9
8
7
6
1
5
4
3
2
1
0
0
0
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(15) am16(C-C-N-H): Rmsd=0.51 kcal (Rank 105)
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(16) am16(N-C-C-N): Rmsd=0.09 kcal (Rank 39)
8
7
3
6
5
2
4
3
1
2
1
0
0
0
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(17) am17(C-C-N-H): Rmsd=0.57 kcal (Rank 106)
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(18) am17(N-C-C-N): Rmsd=0.13 kcal (Rank 58)
8
3
7
6
5
2
4
3
1
2
1
0
0
0
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0
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(19) ca01(H-O-C-H): Rmsd=0.00 kcal (Rank 1)
(20) ca02(H-O-C-C): Rmsd=0.04 kcal (Rank 13)
13
12
12
11
11
10
10
9
9
8
8
7
7
6
6
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(21) ca03(O-C-C-H): Rmsd=0.08 kcal (Rank 31)
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(22) ca04(H-O-C=O): Rmsd=0.15 kcal (Rank 67)
11
2
10
9
8
7
6
1
5
4
3
2
1
0
0
0
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0
(23) ca05(O-C-C-O): Rmsd=0.05 kcal (Rank 14)
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(24) ca07(H-C-C-O): Rmsd=0.09 kcal (Rank 34)
5
6
5
4
4
3
3
2
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1
1
0
0
0
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(25) ca08(H-O-C-C): Rmsd=0.09 kcal (Rank 40)
(26) ca09(H-O-C-C): Rmsd=0.13 kcal (Rank 56)
11
11
10
10
9
9
8
8
7
7
6
6
5
5
4
4
3
3
2
2
1
1
0
0
0
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0
(27) ce01(C-O-C-H): Rmsd=0.07 kcal (Rank 20)
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(28) ce01(H-C-O-C): Rmsd=0.10 kcal (Rank 42)
13
12
11
10
1
9
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(29) ce02(O-C-C-H): Rmsd=0.01 kcal (Rank 3)
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(30) ce02(C-O-C-C): Rmsd=0.37 kcal (Rank 97)
12
11
10
9
1
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(31) ce05(C-O-C-H): Rmsd=1.35 kcal (Rank 110)
(32) ce06(C-C-O-C): Rmsd=0.31 kcal (Rank 86)
5
3
4
3
2
2
1
1
0
0
0
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(33) ce07(C-C-O-C): Rmsd=0.42 kcal (Rank 100)
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(34) ce10(H-C-C-O): Rmsd=0.03 kcal (Rank 6)
5
4
3
3
2
2
1
1
0
0
0
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(35) cj01(C=C-C=C): Rmsd=0.36 kcal (Rank 94)
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(36) cj02(C-C-C=C): Rmsd=0.58 kcal (Rank 107)
8
7
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(37) cj03(C-C-C-C): Rmsd=0.21 kcal (Rank 79)
(38) cj04(C-C-C-N): Rmsd=0.14 kcal (Rank 61)
6
5
5
4
4
3
3
2
2
1
1
0
0
0
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0
(39) cj05(N-C-C-H): Rmsd=0.33 kcal (Rank 89)
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(40) cj06(C-C-C-H): Rmsd=0.43 kcal (Rank 101)
6
6
5
5
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4
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2
2
1
1
0
0
0
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0
(41) cj07(H-C-C-H): Rmsd=0.48 kcal (Rank 103)
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(42) cj08(C-C-C-H): Rmsd=0.01 kcal (Rank 4)
9
8
8
7
7
6
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1
1
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(43) cj09(C-C-C-O): Rmsd=0.09 kcal (Rank 35)
(44) cj13(C=C-C=C): Rmsd=0.60 kcal (Rank 108)
5
7
4
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5
3
4
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1
1
0
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0
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(45) cj13(C-C=C-C): Rmsd=0.24 kcal (Rank 82)
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(46) co03(H-C-C-H): Rmsd=0.13 kcal (Rank 55)
15
14
3
13
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2
9
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5
1
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0
(47) co05(C-C-C-H): Rmsd=0.08 kcal (Rank 29)
60
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(48) co06(C-C-C-C): Rmsd=0.07 kcal (Rank 22)
2
2
1
1
0
0
0
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0
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(49) co07(C-C-C-C): Rmsd=0.23 kcal (Rank 80)
(50) co08(C-C-C-H): Rmsd=0.09 kcal (Rank 32)
4
5
4
3
3
2
2
1
1
0
0
0
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0
(51) co08(C=C-C-C): Rmsd=0.13 kcal (Rank 59)
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(52) co09(C-C-C-H): Rmsd=0.14 kcal (Rank 64)
4
3
3
2
2
1
1
0
0
0
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0
(53) co10(C-C-C-H): Rmsd=0.10 kcal (Rank 41)
60
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(54) co12(C-C-C-O): Rmsd=0.12 kcal (Rank 50)
7
6
2
5
4
3
1
2
1
0
0
0
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0
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(55) co13(H-C-C-C): Rmsd=0.36 kcal (Rank 96)
(56) hl04(H-C-C-H): Rmsd=0.04 kcal (Rank 7)
5
7
6
4
5
3
4
3
2
2
1
1
0
0
0
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0
(57) hl05(H-C-C-H): Rmsd=0.07 kcal (Rank 24)
60
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(58) hl09(C-C-C-H): Rmsd=0.04 kcal (Rank 12)
6
8
5
7
6
4
5
3
4
3
2
2
1
1
0
0
0
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0
(59) hl10(C-C-C-H): Rmsd=0.11 kcal (Rank 47)
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(60) im01(H-N=C-N): Rmsd=0.00 kcal (Rank 2)
15
6
14
13
12
5
11
10
4
9
8
3
7
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2
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3
1
2
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0
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0
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(61) im04(C-N=C-N): Rmsd=0.32 kcal (Rank 87)
(62) im07(H-C-C=C): Rmsd=0.19 kcal (Rank 75)
15
8
14
13
7
12
11
6
10
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9
8
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(63) kt03(O-C-O-C): Rmsd=0.24 kcal (Rank 81)
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(64) kt04(H-C-C-C): Rmsd=0.12 kcal (Rank 48)
5
4
4
3
3
2
2
1
1
0
0
0
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0
(65) kt05(H-O-C-H): Rmsd=0.14 kcal (Rank 60)
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(66) nc05(N-C-C-C): Rmsd=0.13 kcal (Rank 57)
5
4
4
3
3
2
2
1
1
0
0
0
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(67) nh02(N-C-C-C): Rmsd=0.15 kcal (Rank 66)
(68) nh03(H-N-C-C): Rmsd=0.13 kcal (Rank 52)
6
5
3
4
2
3
2
1
1
0
0
0
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0
(69) nh11(H-N-C-H): Rmsd=0.08 kcal (Rank 28)
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(70) nh16(C=C-C-H): Rmsd=0.13 kcal (Rank 53)
3
3
2
2
1
1
0
0
0
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0
(71) nh17(C-C-C-N): Rmsd=0.04 kcal (Rank 11)
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(72) nh18(N-C-C-H): Rmsd=0.05 kcal (Rank 16)
9
4
8
7
3
6
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2
4
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1
2
1
0
0
0
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(73) nh20(C-C-N-H): Rmsd=0.15 kcal (Rank 65)
(74) nh21(C-C-N-C): Rmsd=0.38 kcal (Rank 98)
8
7
7
6
6
5
5
4
4
3
3
2
2
1
1
0
0
0
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0
(75) nh22(C-C-N-O): Rmsd=0.10 kcal (Rank 43)
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(76) nh23(O-N-C-H): Rmsd=0.20 kcal (Rank 76)
6
6
5
5
4
4
3
3
2
2
1
1
0
0
0
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0
(77) oh02(H-O-C-C): Rmsd=0.06 kcal (Rank 18)
60
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(78) oh03(H-O-C-C): Rmsd=0.08 kcal (Rank 25)
2
2
1
1
0
0
0
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0
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(79) oh03(O-C-C-C): Rmsd=0.11 kcal (Rank 45)
(80) oh04(H-O-C-C): Rmsd=0.07 kcal (Rank 19)
5
2
4
3
1
2
1
0
0
0
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0
(81) oh06(H-O-C-C): Rmsd=0.09 kcal (Rank 37)
60
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(82) oh07(H-O-C-C): Rmsd=0.09 kcal (Rank 33)
2
2
1
1
0
0
0
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0
(83) oh10(H-O-C=C): Rmsd=0.34 kcal (Rank 91)
60
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(84) oh11(H-O-C-H): Rmsd=0.18 kcal (Rank 73)
6
5
2
4
3
1
2
1
0
0
0
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(85) oh12(C=C-C-H): Rmsd=0.09 kcal (Rank 36)
(86) oh13(C-C-C-H): Rmsd=0.04 kcal (Rank 10)
4
3
3
2
2
1
1
0
0
0
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0
(87) oh14(H-O-C-H): Rmsd=0.07 kcal (Rank 21)
60
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(88) oh14(C-C-C-H): Rmsd=0.12 kcal (Rank 49)
6
2
5
4
3
1
2
1
0
0
0
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0
(89) oh15(H-O-C-H): Rmsd=0.08 kcal (Rank 27)
60
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(90) oh15(O-C-C-H): Rmsd=0.06 kcal (Rank 17)
8
7
2
6
5
4
1
3
2
1
0
0
0
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(91) or01(C-C-O-C): Rmsd=0.35 kcal (Rank 93)
(92) or02(C-O-C=C): Rmsd=0.50 kcal (Rank 104)
8
5
7
4
6
5
3
4
2
3
2
1
1
0
0
0
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0
(93) or03(C-C-O-C): Rmsd=0.36 kcal (Rank 95)
60
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(94) or13(C-O-C-C): Rmsd=0.33 kcal (Rank 90)
5
5
4
4
3
3
2
2
1
1
0
0
0
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0
(95) ra04(C-C-C-C): Rmsd=0.17 kcal (Rank 72)
60
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(96) ra12(C-C-C-C): Rmsd=0.34 kcal (Rank 92)
5
6
4
5
4
3
3
2
2
1
1
0
0
0
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0
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(97) re03(C-C-C=C): Rmsd=0.30 kcal (Rank 85)
(98) re04(C-C-C-C): Rmsd=0.14 kcal (Rank 62)
4
5
4
3
3
2
2
1
1
0
0
0
60
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0
(99) re05(C-C-C=C): Rmsd=0.17 kcal (Rank 71)
60
120
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(100) re07(C-C-C=C): Rmsd=0.18 kcal (Rank 74)
4
3
3
2
2
1
1
0
0
0
60
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0
(101) re08(C-C=C-C): Rmsd=0.16 kcal (Rank 68)
60
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(102) re10(C-C=C-C): Rmsd=0.16 kcal (Rank 70)
15
15
14
14
13
13
12
12
11
11
10
10
9
9
8
8
7
7
6
6
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1
1
0
0
0
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0
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(103) sr02(H-S-C-H): Rmsd=0.07 kcal (Rank 23)
(104) sr04(C-C-S-S): Rmsd=0.33 kcal (Rank 88)
4
2
3
2
1
1
0
0
0
60
120
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360
0
(105) sr09(C-C-C-H): Rmsd=0.14 kcal (Rank 63)
60
120
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(106) sr09(H-S-C-H): Rmsd=0.08 kcal (Rank 26)
5
2
4
3
1
2
1
0
0
0
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0
(107) sr11(H-S-C-H): Rmsd=0.13 kcal (Rank 54)
60
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(108) sr11(H-C-C-H): Rmsd=0.04 kcal (Rank 9)
7
6
2
5
4
3
1
2
1
0
0
0
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0
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(109) sr12(C-C-C-H): Rmsd=0.21 kcal (Rank 77)
(110) sr12(C-S-C-H): Rmsd=0.29 kcal (Rank 83)
5
3
4
3
2
2
1
1
0
0
0
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ICFF: A New Method to Incorporate Implicit Flexibility into an
Internal Coordinate Force Field
VSEVOLOD KATRITCH, MAXIM TOTROV and RUBEN ABAGYAN
Figure SM1. “Local” conformational energy torsion profiles for all molecules in
MMFF94s evaluation suite. Full names of the molecules and definition of the torsion
angles can be found in Table SM1.
Conformational energies are calculated in the rigid geometry model with ICFF (red
dashed lines) and MMFF94s (blue dotted lines) “local” energy functions at different
values of the torsion angle. For the Cartesian model calculations (solid lines), bond
lengths and bond angles for each value of the torsion angle are relaxed in Cartesian
coordinates with the MMFF94s local energy. Marked with circles are data points
included in the calculation of the energy RMSD (E MMFF94s(local) < 5 kcal). Torsion profiles
are ranked from 1 to 110 according to their ICFF RMSD values.
(1) am02(C-N-C-H): Rmsd=0.11 kcal (Rank 46)
(2) am04(C-N-C-C): Rmsd=0.29 kcal (Rank 84)
15
15
14
14
13
13
12
12
11
11
10
10
9
9
8
8
7
7
6
6
5
5
4
4
3
3
2
2
1
1
0
0
0
60
120
180
240
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360
0
(3) am07(H-C-N-C): Rmsd=0.40 kcal (Rank 99)
60
120
180
240
300
360
(4) am09(N-C-C-N): Rmsd=0.08 kcal (Rank 30)
14
13
12
3
11
10
9
8
2
7
6
5
4
1
3
2
1
0
0
0
60
120
180
240
300
360
0
(5) am09(H-C-N-C): Rmsd=0.16 kcal (Rank 69)
60
120
180
240
300
360
(6) am10(N-C-C-N): Rmsd=0.12 kcal (Rank 51)
9
8
3
7
6
2
5
4
3
1
2
1
0
0
0
60
120
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240
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0
60
120
180
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(7) am10(C-C-N-C): Rmsd=0.45 kcal (Rank 102)
(8) am13(C-C-N-C): Rmsd=0.05 kcal (Rank 15)
15
9
14
8
13
12
7
11
10
6
9
5
8
7
4
6
5
3
4
2
3
2
1
1
0
0
0
60
120
180
240
300
360
0
(9) am13(H-O-N-C): Rmsd=0.11 kcal (Rank 44)
60
120
180
240
300
360
(10) am14(H-O-N-C): Rmsd=0.02 kcal (Rank 5)
2
2
1
1
0
0
0
60
120
180
240
300
360
0
(11) am14(C-N-C-H): Rmsd=0.09 kcal (Rank 38)
60
120
180
240
300
360
(12) am14(C-C-N-C): Rmsd=0.04 kcal (Rank 8)
15
14
13
4
12
11
10
3
9
8
7
2
6
5
4
1
3
2
1
0
0
0
60
120
180
240
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0
60
120
180
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(13) am15(C-C-N-C): Rmsd=0.89 kcal (Rank 109)
(14) am15(C-C-C-N): Rmsd=0.21 kcal (Rank 78)
15
14
13
12
11
2
10
9
8
7
6
1
5
4
3
2
1
0
0
0
60
120
180
240
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360
0
(15) am16(C-C-N-H): Rmsd=0.51 kcal (Rank 105)
60
120
180
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360
(16) am16(N-C-C-N): Rmsd=0.09 kcal (Rank 39)
8
7
3
6
5
2
4
3
1
2
1
0
0
0
60
120
180
240
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360
0
(17) am17(C-C-N-H): Rmsd=0.57 kcal (Rank 106)
60
120
180
240
300
360
(18) am17(N-C-C-N): Rmsd=0.13 kcal (Rank 58)
8
3
7
6
5
2
4
3
1
2
1
0
0
0
60
120
180
240
300
360
0
60
120
180
240
300
360
(19) ca01(H-O-C-H): Rmsd=0.00 kcal (Rank 1)
(20) ca02(H-O-C-C): Rmsd=0.04 kcal (Rank 13)
13
12
12
11
11
10
10
9
9
8
8
7
7
6
6
5
5
4
4
3
3
2
2
1
1
0
0
0
60
120
180
240
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360
0
(21) ca03(O-C-C-H): Rmsd=0.08 kcal (Rank 31)
60
120
180
240
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360
(22) ca04(H-O-C=O): Rmsd=0.15 kcal (Rank 67)
11
2
10
9
8
7
6
1
5
4
3
2
1
0
0
0
60
120
180
240
300
360
0
(23) ca05(O-C-C-O): Rmsd=0.05 kcal (Rank 14)
60
120
180
240
300
360
(24) ca07(H-C-C-O): Rmsd=0.09 kcal (Rank 34)
5
6
5
4
4
3
3
2
2
1
1
0
0
0
60
120
180
240
300
360
0
60
120
180
240
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(25) ca08(H-O-C-C): Rmsd=0.09 kcal (Rank 40)
(26) ca09(H-O-C-C): Rmsd=0.13 kcal (Rank 56)
11
11
10
10
9
9
8
8
7
7
6
6
5
5
4
4
3
3
2
2
1
1
0
0
0
60
120
180
240
300
360
0
(27) ce01(C-O-C-H): Rmsd=0.07 kcal (Rank 20)
60
120
180
240
300
360
(28) ce01(H-C-O-C): Rmsd=0.10 kcal (Rank 42)
13
12
11
10
1
9
8
7
6
5
4
3
2
1
0
0
0
60
120
180
240
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0
(29) ce02(O-C-C-H): Rmsd=0.01 kcal (Rank 3)
60
120
180
240
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360
(30) ce02(C-O-C-C): Rmsd=0.37 kcal (Rank 97)
12
11
10
9
1
8
7
6
5
4
3
2
1
0
0
0
60
120
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0
60
120
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(31) ce05(C-O-C-H): Rmsd=1.35 kcal (Rank 110)
(32) ce06(C-C-O-C): Rmsd=0.31 kcal (Rank 86)
5
3
4
3
2
2
1
1
0
0
0
60
120
180
240
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360
0
(33) ce07(C-C-O-C): Rmsd=0.42 kcal (Rank 100)
60
120
180
240
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360
(34) ce10(H-C-C-O): Rmsd=0.03 kcal (Rank 6)
5
4
3
3
2
2
1
1
0
0
0
60
120
180
240
300
360
0
(35) cj01(C=C-C=C): Rmsd=0.36 kcal (Rank 94)
60
120
180
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360
(36) cj02(C-C-C=C): Rmsd=0.58 kcal (Rank 107)
8
7
7
6
6
5
5
4
4
3
3
2
2
1
1
0
0
0
60
120
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0
60
120
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(37) cj03(C-C-C-C): Rmsd=0.21 kcal (Rank 79)
(38) cj04(C-C-C-N): Rmsd=0.14 kcal (Rank 61)
6
5
5
4
4
3
3
2
2
1
1
0
0
0
60
120
180
240
300
360
0
(39) cj05(N-C-C-H): Rmsd=0.33 kcal (Rank 89)
60
120
180
240
300
360
(40) cj06(C-C-C-H): Rmsd=0.43 kcal (Rank 101)
6
6
5
5
4
4
3
3
2
2
1
1
0
0
0
60
120
180
240
300
360
0
(41) cj07(H-C-C-H): Rmsd=0.48 kcal (Rank 103)
60
120
180
240
300
360
(42) cj08(C-C-C-H): Rmsd=0.01 kcal (Rank 4)
9
8
8
7
7
6
6
5
5
4
4
3
3
2
2
1
1
0
0
0
60
120
180
240
300
360
0
60
120
180
240
300
360
(43) cj09(C-C-C-O): Rmsd=0.09 kcal (Rank 35)
(44) cj13(C=C-C=C): Rmsd=0.60 kcal (Rank 108)
5
7
4
6
5
3
4
2
3
2
1
1
0
0
0
60
120
180
240
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360
0
(45) cj13(C-C=C-C): Rmsd=0.24 kcal (Rank 82)
60
120
180
240
300
360
(46) co03(H-C-C-H): Rmsd=0.13 kcal (Rank 55)
15
14
3
13
12
11
10
2
9
8
7
6
5
1
4
3
2
1
0
0
0
60
120
180
240
300
360
0
(47) co05(C-C-C-H): Rmsd=0.08 kcal (Rank 29)
60
120
180
240
300
360
(48) co06(C-C-C-C): Rmsd=0.07 kcal (Rank 22)
2
2
1
1
0
0
0
60
120
180
240
300
360
0
60
120
180
240
300
360
(49) co07(C-C-C-C): Rmsd=0.23 kcal (Rank 80)
(50) co08(C-C-C-H): Rmsd=0.09 kcal (Rank 32)
4
5
4
3
3
2
2
1
1
0
0
0
60
120
180
240
300
360
0
(51) co08(C=C-C-C): Rmsd=0.13 kcal (Rank 59)
60
120
180
240
300
360
(52) co09(C-C-C-H): Rmsd=0.14 kcal (Rank 64)
4
3
3
2
2
1
1
0
0
0
60
120
180
240
300
360
0
(53) co10(C-C-C-H): Rmsd=0.10 kcal (Rank 41)
60
120
180
240
300
360
(54) co12(C-C-C-O): Rmsd=0.12 kcal (Rank 50)
7
6
2
5
4
3
1
2
1
0
0
0
60
120
180
240
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0
60
120
180
240
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360
(55) co13(H-C-C-C): Rmsd=0.36 kcal (Rank 96)
(56) hl04(H-C-C-H): Rmsd=0.04 kcal (Rank 7)
5
7
6
4
5
3
4
3
2
2
1
1
0
0
0
60
120
180
240
300
360
0
(57) hl05(H-C-C-H): Rmsd=0.07 kcal (Rank 24)
60
120
180
240
300
360
(58) hl09(C-C-C-H): Rmsd=0.04 kcal (Rank 12)
6
8
5
7
6
4
5
3
4
3
2
2
1
1
0
0
0
60
120
180
240
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360
0
(59) hl10(C-C-C-H): Rmsd=0.11 kcal (Rank 47)
60
120
180
240
300
360
(60) im01(H-N=C-N): Rmsd=0.00 kcal (Rank 2)
15
6
14
13
12
5
11
10
4
9
8
3
7
6
5
2
4
3
1
2
1
0
0
0
60
120
180
240
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360
0
60
120
180
240
300
360
(61) im04(C-N=C-N): Rmsd=0.32 kcal (Rank 87)
(62) im07(H-C-C=C): Rmsd=0.19 kcal (Rank 75)
15
8
14
13
7
12
11
6
10
5
9
8
4
7
6
3
5
4
2
3
2
1
1
0
0
0
60
120
180
240
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360
0
(63) kt03(O-C-O-C): Rmsd=0.24 kcal (Rank 81)
60
120
180
240
300
360
(64) kt04(H-C-C-C): Rmsd=0.12 kcal (Rank 48)
5
4
4
3
3
2
2
1
1
0
0
0
60
120
180
240
300
360
0
(65) kt05(H-O-C-H): Rmsd=0.14 kcal (Rank 60)
60
120
180
240
300
360
(66) nc05(N-C-C-C): Rmsd=0.13 kcal (Rank 57)
5
4
4
3
3
2
2
1
1
0
0
0
60
120
180
240
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360
0
60
120
180
240
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360
(67) nh02(N-C-C-C): Rmsd=0.15 kcal (Rank 66)
(68) nh03(H-N-C-C): Rmsd=0.13 kcal (Rank 52)
6
5
3
4
2
3
2
1
1
0
0
0
60
120
180
240
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360
0
(69) nh11(H-N-C-H): Rmsd=0.08 kcal (Rank 28)
60
120
180
240
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360
(70) nh16(C=C-C-H): Rmsd=0.13 kcal (Rank 53)
3
3
2
2
1
1
0
0
0
60
120
180
240
300
360
0
(71) nh17(C-C-C-N): Rmsd=0.04 kcal (Rank 11)
60
120
180
240
300
360
(72) nh18(N-C-C-H): Rmsd=0.05 kcal (Rank 16)
9
4
8
7
3
6
5
2
4
3
1
2
1
0
0
0
60
120
180
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0
60
120
180
240
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360
(73) nh20(C-C-N-H): Rmsd=0.15 kcal (Rank 65)
(74) nh21(C-C-N-C): Rmsd=0.38 kcal (Rank 98)
8
7
7
6
6
5
5
4
4
3
3
2
2
1
1
0
0
0
60
120
180
240
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360
0
(75) nh22(C-C-N-O): Rmsd=0.10 kcal (Rank 43)
60
120
180
240
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360
(76) nh23(O-N-C-H): Rmsd=0.20 kcal (Rank 76)
6
6
5
5
4
4
3
3
2
2
1
1
0
0
0
60
120
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360
0
(77) oh02(H-O-C-C): Rmsd=0.06 kcal (Rank 18)
60
120
180
240
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360
(78) oh03(H-O-C-C): Rmsd=0.08 kcal (Rank 25)
2
2
1
1
0
0
0
60
120
180
240
300
360
0
60
120
180
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(79) oh03(O-C-C-C): Rmsd=0.11 kcal (Rank 45)
(80) oh04(H-O-C-C): Rmsd=0.07 kcal (Rank 19)
5
2
4
3
1
2
1
0
0
0
60
120
180
240
300
360
0
(81) oh06(H-O-C-C): Rmsd=0.09 kcal (Rank 37)
60
120
180
240
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360
(82) oh07(H-O-C-C): Rmsd=0.09 kcal (Rank 33)
2
2
1
1
0
0
0
60
120
180
240
300
360
0
(83) oh10(H-O-C=C): Rmsd=0.34 kcal (Rank 91)
60
120
180
240
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360
(84) oh11(H-O-C-H): Rmsd=0.18 kcal (Rank 73)
6
5
2
4
3
1
2
1
0
0
0
60
120
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0
60
120
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(85) oh12(C=C-C-H): Rmsd=0.09 kcal (Rank 36)
(86) oh13(C-C-C-H): Rmsd=0.04 kcal (Rank 10)
4
3
3
2
2
1
1
0
0
0
60
120
180
240
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360
0
(87) oh14(H-O-C-H): Rmsd=0.07 kcal (Rank 21)
60
120
180
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360
(88) oh14(C-C-C-H): Rmsd=0.12 kcal (Rank 49)
6
2
5
4
3
1
2
1
0
0
0
60
120
180
240
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360
0
(89) oh15(H-O-C-H): Rmsd=0.08 kcal (Rank 27)
60
120
180
240
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360
(90) oh15(O-C-C-H): Rmsd=0.06 kcal (Rank 17)
8
7
2
6
5
4
1
3
2
1
0
0
0
60
120
180
240
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0
60
120
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(91) or01(C-C-O-C): Rmsd=0.35 kcal (Rank 93)
(92) or02(C-O-C=C): Rmsd=0.50 kcal (Rank 104)
8
5
7
4
6
5
3
4
2
3
2
1
1
0
0
0
60
120
180
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360
0
(93) or03(C-C-O-C): Rmsd=0.36 kcal (Rank 95)
60
120
180
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360
(94) or13(C-O-C-C): Rmsd=0.33 kcal (Rank 90)
5
5
4
4
3
3
2
2
1
1
0
0
0
60
120
180
240
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360
0
(95) ra04(C-C-C-C): Rmsd=0.17 kcal (Rank 72)
60
120
180
240
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360
(96) ra12(C-C-C-C): Rmsd=0.34 kcal (Rank 92)
5
6
4
5
4
3
3
2
2
1
1
0
0
0
60
120
180
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0
60
120
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(97) re03(C-C-C=C): Rmsd=0.30 kcal (Rank 85)
(98) re04(C-C-C-C): Rmsd=0.14 kcal (Rank 62)
4
5
4
3
3
2
2
1
1
0
0
0
60
120
180
240
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360
0
(99) re05(C-C-C=C): Rmsd=0.17 kcal (Rank 71)
60
120
180
240
300
360
(100) re07(C-C-C=C): Rmsd=0.18 kcal (Rank 74)
4
3
3
2
2
1
1
0
0
0
60
120
180
240
300
360
0
(101) re08(C-C=C-C): Rmsd=0.16 kcal (Rank 68)
60
120
180
240
300
360
(102) re10(C-C=C-C): Rmsd=0.16 kcal (Rank 70)
15
15
14
14
13
13
12
12
11
11
10
10
9
9
8
8
7
7
6
6
5
5
4
4
3
3
2
2
1
1
0
0
0
60
120
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0
60
120
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(103) sr02(H-S-C-H): Rmsd=0.07 kcal (Rank 23)
(104) sr04(C-C-S-S): Rmsd=0.33 kcal (Rank 88)
4
2
3
2
1
1
0
0
0
60
120
180
240
300
360
0
(105) sr09(C-C-C-H): Rmsd=0.14 kcal (Rank 63)
60
120
180
240
300
360
(106) sr09(H-S-C-H): Rmsd=0.08 kcal (Rank 26)
5
2
4
3
1
2
1
0
0
0
60
120
180
240
300
360
0
(107) sr11(H-S-C-H): Rmsd=0.13 kcal (Rank 54)
60
120
180
240
300
360
(108) sr11(H-C-C-H): Rmsd=0.04 kcal (Rank 9)
7
6
2
5
4
3
1
2
1
0
0
0
60
120
180
240
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360
0
60
120
180
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360
(109) sr12(C-C-C-H): Rmsd=0.21 kcal (Rank 77)
(110) sr12(C-S-C-H): Rmsd=0.29 kcal (Rank 83)
5
3
4
3
2
2
1
1
0
0
0
60
120
180
240
300
360
0
60
120
180
240
300
360