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hb2.0.inp
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670 lines (609 loc) · 34.9 KB
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* parameter file for coarse grained proteins
* arg, lys, asp, glu is NEUTRAL
*
BOND
!bonds in amino acid backbone
H NH1 405.0 0.98 ! H-N (non-pro) ! gbsw NH1 H 440.000 0.9970
C1E NH1 422.0 1.45 ! CA-N (non-pro, non-gly) ! gbsw NH1 CT1 320.000 1.4300
C2E NH1 422.0 1.45 ! CA-N (gly) ! gbsw NH1 CT2 320.000 1.4300
C1E N 422.0 1.45 ! CA-N (pro) ! gbsw N CP1 320.000 1.4340
C C1E 405.0 1.52 ! C-CA (non-gly) ! gbsw CT1 C 250.000 1.4900
C C2E 405.0 1.52 ! C-CA (gly) ! gbsw CT2 C 250.000 1.4900
C O 580.0 1.23 ! C=O ! gbsw O C 620.000 1.2300
C NH1 471.0 1.33 ! C-N (non-pro) ! gbsw NH1 C 370.000 1.3450
C N 471.0 1.33 ! C-N (pro) ! gbsw N C 260.000 1.3000
C C3E 405.0 1.52 ! C-CH3 in N-ter capping group ! gbsw CT3 C 250.000 1.4900
C3E NH1 422.0 1.49 ! N-CH3 in C-ter capping group ! gbsw NH1 CT3 320.000 1.4300
!bonds in amino acid backbone-sidechain
C1E C3E 600.0 1.63 ! ala
C1E A2V 600.0 2.01 ! val
C1E A1L 214.5 2.71 ! leu
C1E A1I 200.0 2.33 ! ile
C1E A5M 200.0 3.26 ! met
C1E P5N 279.5 2.56 ! asn
C1E QaD 295.9 2.54 ! asp
C1E P4Q 200.0 3.23 ! gln
C1E QaE 200.0 3.14 ! glu
C1E P1C 336.1 2.40 ! cys
C1E P1S 571.6 2.03 ! ser
C1E P1T 600.0 2.01 ! thr
C1E A3K 200.0 2.57 ! lys
C1E A3R 200.0 2.56 ! arg
C1E A4H 571.9 1.97 ! his
C1E A1F 200.0 2.35 ! phe
C1E A1Y 200.0 2.35 ! tyr
C1E A1W 591.4 1.99 ! trp
C1E A2P 600.0 1.94 ! pro
!bonds in amino acid sidechain-sidechain
A3K QdK 200.0 3.02 ! lys
A3R QdR 200.0 3.51 ! arg
A4H P1H 600.0 2.52 ! his CB-CC
A4H P2H 600.0 2.45 ! his CB-CD
P1H P2H 600.0 1.86 ! his CC-CD
A1F A2F 600.0 2.45 ! phe CB-CC
A1F A3F 600.0 2.87 ! phe CB-CD
A2F A3F 600.0 2.22 ! phe CC-CD
A1Y A2Y 600.0 2.45 ! tyr CB-CC
A1Y P1Y 600.0 3.52 ! tyr CB-CD
A2Y P1Y 600.0 2.44 ! tyr CC-CD
A1W P1W 600.0 2.58 ! trp CB-CC
A1W A2W 600.0 2.53 ! trp CB-CD
P1W A2W 600.0 1.85 ! trp CC-CD
A2W A3W 600.0 2.15 ! trp CD-CE
A2W A4W 600.0 2.15 ! trp CD-CF
A3W A4W 600.0 2.25 ! trp CE-CF
! special bond in pro
N A2P 600.0 1.86 ! pro
THETAS
!angles in amino acid backbone
C NH1 H 30.0 120.0 ! H-N-C ! gbsw H NH1 C 34.000 123.0000
C1E NH1 H 35.0 120.0 ! H-N-CA (non-gly) ! gbsw H NH1 CT1 35.000 117.0000
C2E NH1 H 35.0 120.0 ! H-N-CA (gly) ! gbsw H NH1 CT2 35.000 117.0000
C NH1 C1E 77.5 120.0 ! C-N-CA (non-pro, non-gly) ! gbsw CT1 NH1 C 50.000 120.0000
C NH1 C2E 77.5 120.0 ! C-N-CA (ala-gly) ! gbsw CT2 NH1 C 50.000 120.0000
C N C1E 80.0 120.0 ! C-N-CA (ala-pro) ! gbsw CP1 N C 60.000 117.0000
C C1E NH1 45.0 111.6 ! N-CA-C (non-pro, non-gly) ! gbsw NH1 CT1 C 50.000 107.0000
C C1E N 45.0 111.6 ! N-CA-C (pro) ! gbsw N CP1 C 50.000 108.2000
C C2E NH1 70.0 111.6 ! N-CA-C (gly) ! gbsw NH1 CT2 C 50.000 107.0000
C1E C NH1 20.0 117.5 ! CA-C-N (non-pro, non-gly) ! gbsw NH1 C CT1 80.000 116.5000
C1E C N 20.0 117.5 ! CA-C-N (ala-pro) ! gbsw N C CT1 20.000 112.5000
C2E C N 20.0 117.5 ! CA-C-N (gly-pro) ! gbsw N C CT2 20.000 112.5000
C2E C NH1 20.0 117.5 ! CA-C-N (gly-ala) ! gbsw NH1 C CT2 80.000 116.5000
C1E C O 85.0 121.5 ! CA-C-O (non-gly) ! gbsw O C CT1 80.000 121.0000
C2E C O 85.0 121.6 ! CA-C-O (gly) ! gbsw O C CT2 80.000 121.0000
NH1 C O 65.0 121.0 ! O-C-N (non-pro) ! gbsw O C NH1 80.000 122.5000
N C O 85.0 121.0 ! O-C-N (pro) ! gbsw O C N 80.000 122.5000
C3E C O 85.0 121.5 ! CH3-C-O (N-ter) ! gbsw O C CT3 80.000 121.0000
C3E C NH1 20.0 117.5 ! CH3-C-N (N-ter of non-pro) ! gbsw NH1 C CT3 80.000 116.5000
C3E C N 20.0 117.5 ! CH3-C-N (N-ter of pro) ! gbsw N C CT3 20.000 112.5000
C3E NH1 H 35.0 120.0 ! H-N-CH3 (C-ter) ! gbsw H NH1 CT3 35.000 117.0000
C NH1 C3E 77.5 120.0 ! C-N-CH3 (C-ter) ! gbsw CT3 NH1 C 50.000 120.0000
!C-CA-CB angle in amino acid
C C1E C3E 90.0 111.2 ! ala
C C1E A2V 20.0 116.3 ! val
C C1E A1L 20.0 120.6 ! leu
C C1E A1I 20.0 117.8 ! ile
C C1E A5M 20.0 119.8 ! met
C C1E P5N 20.0 127.0 ! asn
C C1E QaD 20.0 121.1 ! asp
C C1E P4Q 20.0 119.1 ! gln
C C1E QaE 20.0 116.2 ! glu
C C1E P1C 20.0 118.3 ! cys
C C1E P1S 20.0 109.4 ! ser
C C1E P1T 20.0 116.2 ! thr
C C1E A3K 20.0 117.0 ! lys
C C1E A3R 20.0 118.5 ! arg
C C1E A4H 20.0 112.5 ! his
C C1E A1F 20.0 123.2 ! phe
C C1E A1Y 20.0 123.6 ! tyr
C C1E A1W 20.0 116.0 ! trp
C C1E A2P 20.0 121.7 ! pro
!N-CA-CB angle in amino acid
C3E C1E NH1 90.0 109.5 ! ala
A2V C1E NH1 20.0 111.3 ! val
A1L C1E NH1 20.0 114.3 ! leu
A1I C1E NH1 20.0 110.4 ! ile
A5M C1E NH1 20.0 112.7 ! met
P5N C1E NH1 20.0 104.6 ! asn
QaD C1E NH1 20.0 106.4 ! asp
P4Q C1E NH1 20.0 111.0 ! gln
QaE C1E NH1 20.0 113.7 ! glu
P1C C1E NH1 20.0 107.0 ! cys
P1S C1E NH1 20.0 114.2 ! ser
P1T C1E NH1 20.0 106.9 ! thr
A3K C1E NH1 20.0 112.3 ! lys
A3R C1E NH1 20.0 112.2 ! arg
A4H C1E NH1 20.0 112.8 ! his
A1F C1E NH1 20.0 108.2 ! phe
A1Y C1E NH1 20.0 108.7 ! tyr
A1W C1E NH1 20.0 110.8 ! trp
!CA-CB-CC (and/or CA-CB-CD) angle in amino acid
C1E A3K QdK 20.0 144.9 ! lys
C1E A3R QdR 20.0 137.9 ! arg
C1E A4H P1H 20.0 129.5 ! his CA-CB-CC
C1E A4H P2H 20.0 127.6 ! his CA-CB-CD
C1E A1F A2F 20.0 116.0 ! phe CA-CB-CC
C1E A1F A3F 20.0 140.2 ! phe CA-CB-CD
C1E A1Y A2Y 20.0 115.8 ! tyr CA-CB-CC
C1E A1Y P1Y 20.0 139.2 ! tyr CA-CB-CD
C1E A1W P1W 20.0 125.6 ! trp CA-CB-CC
C1E A1W A2W 20.0 133.7 ! trp CA-CB-CD
!CC-CD-CE, CC-CD-CF, CB-CD-CE, CB-CD-CF in trp
A1W A2W A3W 90.0 161.0 ! trp
P1W A2W A3W 90.0 127.9 ! trp
A1W A2W A4W 90.0 98.6 ! trp
P1W A2W A4W 90.0 168.1 ! trp
!C-N-CB for pro
C N A2P 0.00 161.9 ! pro
!angles within the ring of amino acid side chain
P1H A4H P2H 0.00 60.0 ! his
A4H P2H P1H 0.00 60.0 ! his
P2H P1H A4H 0.00 60.0 ! his
A1F A2F A3F 0.00 60.0 ! phe
A2F A3F A1F 0.00 60.0 ! phe
A3F A1F A2F 0.00 60.0 ! phe
A1Y A2Y P1Y 0.00 60.0 ! tyr
A2Y P1Y A1Y 0.00 60.0 ! tyr
P1Y A1Y A2Y 0.00 60.0 ! tyr
A1W P1W A2W 0.00 60.0 ! trp
A1W A2W P1W 0.00 60.0 ! trp
A2W A1W P1W 0.00 60.0 ! trp
A2W A3W A4W 0.00 60.0 ! trp
A2W A4W A3W 0.00 60.0 ! trp
A3W A2W A4W 0.00 60.0 ! trp
N C1E A2P 0.00 60.0 ! pro
N A2P C1E 0.00 60.0 ! pro
C1E N A2P 0.00 60.0 ! pro
PHI
!phi in amino acid backbone
C C1E N C 0.30 3 0.0 ! phi (pro)
X C1E N X 0.00 3 0.0 ! not phi (pro)
C C1E NH1 C 0.30 3 0.0 ! phi (ala)
X C1E NH1 X 0.00 3 0.0 ! not phi (ala)
C C2E NH1 C 0.30 3 0.0 ! phi (gly)
X C2E NH1 X 0.00 3 0.0 ! not phi (gly)
!psi in amino acid backbone
O C C1E QaD 0.30 1 240.0 ! pseudo psi (glu)
O C C1E P5N 0.30 1 240.0 ! pseudo psi (asn)
O C C1E P1T 0.30 1 240.0 ! pseudo psi (thr)
O C C1E P1C 0.30 1 240.0 ! pseudo psi (cys)
O C C1E A2V 0.30 1 240.0 ! pseudo psi (val)
X C C1E X 0.00 3 0.0 ! psi (non-gly)
X C C2E X 0.00 3 0.0 ! psi (gly)
!omega in amino acid backbone
C3E C N C1E 5.40 2 180.0 ! AMN-PRO
C1E C N C1E 5.40 2 180.0 ! ALA-PRO
C2E C N C1E 5.40 2 180.0 ! GLY-PRO
X C N X 0.00 2 180.0 ! other (pro)
C3E C NH1 C1E 9.00 2 180.0 ! AMN-ALA
C1E C NH1 C1E 9.00 2 180.0 ! ALA-ALA
C2E C NH1 C1E 9.00 2 180.0 ! GLY-ALA
C1E C NH1 C3E 9.00 2 180.0 ! ALA-CBX
C3E C NH1 C2E 9.00 2 180.0 ! AMN-GLY
C1E C NH1 C2E 9.00 2 180.0 ! ALA-GLY
C2E C NH1 C2E 9.00 2 180.0 ! GLY-GLY
C2E C NH1 C3E 9.00 2 180.0 ! GLY-CBX
X C NH1 X 0.00 2 180.0 ! other (ala)
!chi(N-CA-CB-CC) in lys, arg, his, phe, tyr, and trp
NH1 C1E A3K QdK 0.30 3 0.0 ! lys
NH1 C1E A3K QdK 0.50 1 75.0 ! lys
NH1 C1E A3R QdR 0.30 3 0.0 ! arg
NH1 C1E A3R QdR 0.50 1 75.0 ! arg
NH1 C1E A4H P1H 0.60 3 0.0 ! his
NH1 C1E A4H P1H 0.40 1 75.0 ! his
NH1 C1E A4H P1H 0.10 1 50.0 ! his
NH1 C1E A1F A2F 0.80 3 180.0 ! phe
NH1 C1E A1F A2F 0.30 1 100.0 ! phe
NH1 C1E A1F A2F 0.10 1 50.0 ! phe
NH1 C1E A1Y A2Y 0.90 3 180.0 ! tyr
NH1 C1E A1Y A2Y 0.30 1 90.0 ! tyr
NH1 C1E A1Y A2Y 0.10 1 50.0 ! tyr
NH1 C1E A1W P1W 0.80 3 0.0 ! trp
NH1 C1E A1W P1W 0.80 1 85.0 ! trp
!N-CA-CB-CD
NH1 C1E A4H P2H 0.00 2 180.0 ! his N-CA-CB-CD
NH1 C1E A1F A3F 0.00 2 180.0 ! phe N-CA-CB-CD
NH1 C1E A1Y P1Y 0.00 2 180.0 ! tyr N-CA-CB-CD
NH1 C1E A1W A2W 0.00 2 180.0 ! trp N-CA-CB-CD
!C-CA-CB-CC (or C-CA-CB-CD)
C C1E A3K QDK 0.00 2 180.0 ! lys
C C1E A3R QDR 0.00 2 180.0 ! arg
C C1E A4H P1H 0.00 2 180.0 ! his C-CA-CB-CC
C C1E A4H P2H 0.00 2 180.0 ! his C-CA-CB-CD
C C1E A1F A2F 0.00 2 180.0 ! phe C-CA-CB-CC
C C1E A1F A3F 0.00 2 180.0 ! phe C-CA-CB-CD
C C1E A1Y A2Y 0.00 2 180.0 ! tyr C-CA-CB-CC
C C1E A1Y P1Y 0.00 2 180.0 ! tyr C-CA-CB-CD
C C1E A1W P1W 0.00 2 180.0 ! trp C-CA-CB-CC
C C1E A1W A2W 0.00 2 180.0 ! trp C-CA-CB-CD
!CA-CB-CC-CD (or CA-CB-CD-CC) for his, phe, tyr
C1E A4H P1H P2H 0.00 2 180.0 ! his CA-CB-CC-CD
C1E A4H P2H P1H 0.00 2 180.0 ! his CA-CB-CD-CC
C1E A1F A2F A3F 0.00 2 180.0 ! phe CA-CB-CC-CD
C1E A1F A3F A2F 0.00 2 180.0 ! phe CA-CB-CD-CC
C1E A1Y A2Y P1Y 0.00 2 180.0 ! tyr CA-CB-CC-CD
C1E A1Y P1Y A2Y 0.00 2 180.0 ! tyr CA-CB-CD-CC
!for trp
C1E A1W P1W A2W 0.00 2 180.0 ! trp CA-CB-CC-CD
C1E A1W A2W P1W 0.00 2 180.0 ! trp CA-CB-CD-CC
C1E A1W A2W A3W 0.00 2 180.0 ! trp CA-CB-CD-CE
C1E A1W A2W A4W 0.00 2 180.0 ! trp CA-CB-CD-CF
A1W P1W A2W A3W 0.00 2 180.0 ! trp CB-CC-CD-CE
A1W P1W A2W A4W 0.00 2 180.0 ! trp CB-CC-CD-CF
A1W A2W A3W A4W 0.00 2 180.0 ! trp CB-CD-CE-CF
A1W A2W A4W A3W 0.00 2 180.0 ! trp CB-CD-CF-CE
P1W A1W A2W A3W 0.00 2 180.0 ! trp CC-CB-CD-CE
P1W A1W A2W A4W 0.00 2 180.0 ! trp CC-CB-CD-CF
P1W A2W A3W A4W 0.00 2 180.0 ! trp CC-CD-CE-CF
P1W A2W A4W A3W 0.00 2 180.0 ! trp CC-CD-CF-CE
! for pro
C N A2P C1E 0.00 2 180.0 ! pro C-N-CB-CA
N A2P C1E C 0.00 2 180.0 ! pro N-CB-CA-C
IMPHI
!backbone N-C-CA-H
NH1 X X H 45.00 0 0.0
!backbone C-CA-N-O
C X X O 100.00 0 0.0
!CA-N-C-CB improper => amino acid chirality
C1E X X C3E 55.00 0 35.3 ! ala
C1E X X A2V 55.00 0 35.3 ! val
C1E X X A1L 55.00 0 35.3 ! leu
C1E X X A1I 55.00 0 35.3 ! ile
C1E X X A5M 55.00 0 35.3 ! met
C1E X X P5N 55.00 0 35.3 ! asn
C1E X X QaD 55.00 0 35.3 ! asp
C1E X X P4Q 55.00 0 35.3 ! gln
C1E X X QaE 55.00 0 35.3 ! glu
C1E X X P1C 55.00 0 35.3 ! cys
C1E X X P1S 55.00 0 35.3 ! ser
C1E X X P1T 55.00 0 35.3 ! thr
C1E X X A3K 55.00 0 35.3 ! lys
C1E X X A3R 55.00 0 35.3 ! arg
C1E X X A4H 55.00 0 35.3 ! his
C1E X X A1F 55.00 0 35.3 ! phe
C1E X X A1Y 55.00 0 35.3 ! tyr
C1E X X A1W 55.00 0 35.3 ! trp
C1E X X A2P 55.00 0 35.3 ! pro
!CD-CE-CF-CB CD-CE-CF-CC improper in trp
A2W A3W A4W A1W 47.78 0 0.0 ! trp
A2W A3W A4W P1W 47.78 0 0.0 ! trp
CMAP
! ALA cmap
! only destabilize pi helix
C NH1 C1E C NH1 C1E C NH1 24
! phi = -180.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.053137 0.181610 0.000130 0.061757
0.177566 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = -165.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.240810 1.385700 1.789770 1.176610 1.425450
1.781140 0.851292 0.185893 0.679972 0.051990
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = -150.000000
0.000000 0.000000 0.000000 0.000000 0.339143
1.513280 2.000000 2.000000 2.000000 2.000000
2.000000 1.775000 1.456760 1.978150 0.500000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = -135.000000
0.000000 0.000000 0.000000 0.450427 1.628110
2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.961000 1.029610 0.051990
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = -120.000000
0.000000 0.000000 0.572482 1.730620 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.914460 0.889729 0.019801 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = -105.000000
0.000000 0.067521 1.597850 2.000000 2.000000
2.000000 2.000000 1.993560 2.000000 2.000000
1.725710 0.745573 0.001753 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = -90.000000
0.000000 0.025245 1.375530 2.000000 2.000000
2.000000 2.000000 2.000000 1.901170 1.164500
0.183268 -0.121314 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = -75.000000
0.000000 0.000000 0.187580 1.447060 2.000000
2.000000 2.000000 2.000000 1.066980 -0.306239
-0.600000 -0.200000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = -60.000000
0.000000 0.000000 0.000000 0.114434 1.077040
1.529000 2.000000 1.435080 -0.057598 -0.600000
-0.435886 -0.121314 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = -45.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.013565 0.647594 0.264341 -0.121314 -0.200000
-0.121314 -0.006439 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = -30.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = -15.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = 15.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = 30.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = 45.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = 60.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = 75.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = 90.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = 105.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = 120.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = 135.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = 150.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = 165.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! ALA-PRO CMAP
C NH1 C1E C NH1 C1E C N 24
! phi = -180.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.053137 0.181610 0.000130 0.061757
0.177566 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = -165.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.240810 1.385700 1.789770 1.176610 1.425450
1.781140 0.851292 0.185893 0.679972 0.051990
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = -150.000000
0.000000 0.000000 0.000000 0.000000 0.339143
1.513280 2.000000 2.000000 2.000000 2.000000
2.000000 1.775000 1.456760 1.978150 0.500000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = -135.000000
0.000000 0.000000 0.000000 0.450427 1.628110
2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.961000 1.029610 0.051990
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = -120.000000
0.000000 0.000000 0.572482 1.730620 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.914460 0.889729 0.019801 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = -105.000000
0.000000 0.067521 1.597850 2.000000 2.000000
2.000000 2.000000 1.993560 2.000000 2.000000
1.725710 0.745573 0.001753 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = -90.000000
0.000000 0.025245 1.375530 2.000000 2.000000
2.000000 2.000000 2.000000 1.901170 1.164500
0.183268 -0.121314 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = -75.000000
0.000000 0.000000 0.187580 1.447060 2.000000
2.000000 2.000000 2.000000 1.066980 -0.306239
-0.600000 -0.200000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = -60.000000
0.000000 0.000000 0.000000 0.114434 1.077040
1.529000 2.000000 1.435080 -0.057598 -0.600000
-0.435886 -0.121314 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = -45.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.013565 0.647594 0.264341 -0.121314 -0.200000
-0.121314 -0.006439 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = -30.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = -15.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = 15.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = 30.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = 45.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = 60.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = 75.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = 90.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = 105.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = 120.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = 135.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = 150.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
! phi = 165.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
NONBONDED NBXMOD 5 ATOM CDIEL SWITCH VATOM VDISTANCE VSWITCH -
CUTNB 16.0 CTOFNB 15.0 CTONNB 11. EPS 1.0 E14FAC 0.4 WMIN 1.5
! Emin Rmin
! (kcal/mol) (A)
H 0.00 -0.0149 0.2245 0.00 -0.0498 0.800 ! amide H ! gbsw H 0.000000 -0.046000 0.224500
C 0.00 -0.0360 2.100 0.00 -0.1 1.9 ! carbonyl C ! gbsw C 0.000000 -0.110000 2.000000
C1E 0.00 -0.0146 2.365 0.00 -0.1 1.9 ! CA in backbone (non-gly) ! gbsw CT1 0.000000 -0.020000 2.275000 ...
C2E 0.00 -0.0343 2.235 0.00 -0.1 1.9 ! CA in backbone (gly) ! gbsw CT2 0.000000 -0.055000 2.175000 ...
N* 0.00 -0.0715 1.600 0.00 -0.2384 1.600 ! N and NH1 ! gbsw NH1 0.000000 -0.200000 1.850000 ...
O 0.00 -0.0477 1.600 0.00 -0.1591 1.600 ! carbonyl O in backbone ! gbsw O 0.000000 -0.120000 1.700000 ...
C3E 0.00 -0.154 2.1158 0.00 -0.3080 2.1158 ! ala 15 size: vol + 0.00 14 size: vol + 0.00
A2V 0.00 -0.31 2.7541 0.00 -0.6200 2.7541 ! val 15 size: vol + 0.00 14 size: vol + 0.00
A1L 0.00 -0.45 2.9555 0.00 -0.9000 2.9555 ! leu 15 size: vol + 0.00 14 size: vol + 0.00
A1I 0.00 -0.386 2.9700 0.00 -0.7720 2.9700 ! ile 15 size: vol + 0.00 14 size: vol + 0.00
A5M 0.00 -0.318 2.9813 0.00 -0.6360 3.6813 ! met 15 size: vol + 0.00 14 size: vol + 0.70
P5N 0.00 -0.09 2.6548 0.00 -0.1800 3.2548 ! asn 15 size: vol + 0.00 14 size: vol + 0.60
QaD 0.00 -0.074 2.6066 0.00 -0.1480 3.1066 ! asp 15 size: vol + 0.00 14 size: vol + 0.50
P4Q 0.00 -0.102 2.8908 0.00 -0.2040 3.8908 ! gln 15 size: vol + 0.00 14 size: vol + 1.00
QaE 0.00 -0.07 2.8516 0.00 -0.1400 3.9516 ! glu 15 size: vol + 0.00 14 size: vol + 1.10
P1C 0.00 -0.266 2.4695 0.00 -0.5320 2.7695 ! cys 15 size: vol + 0.00 14 size: vol + 0.30
P1S 0.00 -0.094 2.3237 0.00 -0.1880 2.7237 ! ser 15 size: vol + 0.00 14 size: vol + 0.40
P1T 0.00 -0.114 2.6231 0.00 -0.2280 2.6231 ! thr 15 size: vol + 0.00 14 size: vol + 0.00
A2P 0.00 -0.106 2.7681 0.00 -0.2120 2.7681 ! pro 15 size: vol + 0.00 14 size: vol + 0.00
A3K 0.00 -0.025 2.7769 0.00 -0.0500 3.4769 ! lys 15 size: vol + 0.00 14 size: vol + 0.70
QdK 0.00 -0.025 2.3589 0.00 -0.0500 3.0589 ! lys 15 size: vol + 0.00 14 size: vol + 0.70
A3R 0.00 -0.0675 2.7776 0.00 -0.1350 3.1776 ! arg 15 size: vol + 0.00 14 size: vol + 0.40
QdR 0.00 -0.0675 2.5363 0.00 -0.1350 2.9363 ! arg 15 size: vol + 0.00 14 size: vol + 0.40
A4H 0.00 -0.054 2.3444 0.00 -0.1080 2.6444 ! his 15 size: vol + 0.00 14 size: vol + 0.30
P1H 0.00 -0.0405 2.1806 0.00 -0.0810 2.4806 ! his 15 size: vol + 0.00 14 size: vol + 0.30
P2H 0.00 -0.0405 2.1073 0.00 -0.0810 2.4073 ! his 15 size: vol + 0.00 14 size: vol + 0.30
A1F 0.00 -0.11 2.6414 0.00 -0.2200 2.9414 ! phe 15 size: vol + 0.00 14 size: vol + 0.30
A2F 0.00 -0.11 2.3289 0.00 -0.2200 2.6289 ! phe 15 size: vol + 0.00 14 size: vol + 0.30
A3F 0.00 -0.11 2.3288 0.00 -0.2200 2.6288 ! phe 15 size: vol + 0.00 14 size: vol + 0.30
A1Y 0.00 -0.0984 2.6414 0.00 -0.1968 2.9414 ! tyr 15 size: vol + 0.00 14 size: vol + 0.30
A2Y 0.00 -0.0984 2.3291 0.00 -0.1968 2.6291 ! tyr 15 size: vol + 0.00 14 size: vol + 0.30
P1Y 0.00 -0.0492 2.4524 0.00 -0.0984 2.7524 ! tyr 15 size: vol + 0.00 14 size: vol + 0.30
A1W 0.00 -0.084 2.4205 0.00 -0.1680 2.7205 ! trp 15 size: vol + 0.00 14 size: vol + 0.30
P1W 0.00 -0.042 2.2364 0.00 -0.0840 2.5364 ! trp 15 size: vol + 0.00 14 size: vol + 0.30
A2W 0.00 -0.084 2.0870 0.00 -0.1680 2.3870 ! trp 15 size: vol + 0.00 14 size: vol + 0.30
A3W 0.00 -0.084 2.3293 0.00 -0.1680 2.6293 ! trp 15 size: vol + 0.00 14 size: vol + 0.30
A4W 0.00 -0.084 2.3292 0.00 -0.1680 2.6292 ! trp 15 size: vol + 0.00 14 size: vol + 0.30
NBFIX
HBOND AEXP 10 REXP 12 HAEX 4 AAEX 2 NOACCEPTORS HBNOEXCLUSIONS ALL -
CUTHB 6.0 CTOFHB 5.0 CTONHB 4.0 CUTHA 100.0 CTOFHA 90.0 CTONHA 90.0
NH1 O -2.00 2.90
END