At dhisto simpler dihedral

multi-ego-basic.ff/ffbonded.itp

@@ -379,65 +379,64 @@
 #define gd_42A 100.0000 3.0000 2
 ; Backbone dihedral angle -N-CA-C-N- ALA
 ;
-#define gd_43A 15.0000 2.800 3                ;heigher k to shift down J coupling and have a cleaner distinction between betas
+#define gd_43A 25.0000 0.000 4                ;heigher k to shift down J coupling and have a cleaner distinction between betas
 ; Backbone dihedral angle -C-N-CA-C- ALA
 ;
-#define gd_44A  170.000 3.0 1
+#define gd_44A  160.000 3.0 1
 ; Backbone dihedral angle -C-N-CA-C- ALA
 ;
-#define gd_45A  180.00 3.00 1
+#define gd_45A  180.00 4.00 1
 ; Backbone dihedral angle -N-CA-C-N- ALA
 ;
 ;;;;;;;;;;;;;;;;;;;;
 ; ASN
 ;;;;;;;;;;;;;;;;;;;;
-#define gd_42N  100.0000 1.5000 2
+#define gd_42N  100.0000 1.0000 2
 ; Backbone dihedral angle -N-CA-C-N- ASN
 ;
-#define gd_43N  -35.0000 1.700 3
+#define gd_43N  -80.0000 1.900 3
 ; Backbone dihedral angle -C-N-CA-C- ASN
 ;
-#define gd_44N  -85.000 2.7 1
+#define gd_44N  -90.000 2.0 1
 ; Backbone dihedral angle -C-N-CA-C- ASN
 ;
-#define gd_44Nb  30.000 2.2 4
+#define gd_44Nb  0.000 1.6 4
 ; Backbone dihedral angle -C-N-CA-C- ASN
 ;
-#define gd_45N  0.00 1.6 1
+#define gd_45N  -90.00 1.0 1
 ; Backbone dihedral angle -N-CA-C-N- ASN
 ;
 ;;;;;;;;;;;;;;;;;;;;
 ; ASP
 ;;;;;;;;;;;;;;;;;;;;
-#define gd_42D 120.0000 2.5000 2
+#define gd_42D 120.0000 0.5000 2
 ; Backbone dihedral angle -N-CA-C-N- ASP
 ;
-#define gd_43D   15.0000 1.200 3
+#define gd_43D   15.0000 0.000 3
 ; Backbone dihedral angle -C-N-CA-C- ASPl
 ;
-#define gd_44D   -150.000 2.60 1
+#define gd_44D   -150.000 2.40 1
 ; Backbone dihedral angle -C-N-CA-C- ASP
 ;
-#define gd_45D 180.00 2.0 1
+#define gd_45D 0.00 1.5 1
 ; Backbone dihedral angle -N-CA-C-N- ASP
 ;
 ;;;;;;;;;;;;;;;;;;;;
 ; CYS
 ;;;;;;;;;;;;;;;;;;;;
-#define gd_42C 30.0000 2.0000 2
+#define gd_42C 100.0000 1.2000 2
 ; Backbone dihedral angle -N-CA-C-N- CYS
 ;
-#define gd_43C 70.0000 2.200 3                   ; lower k for higher J coupling and more population in intermediate beta region
+#define gd_43C 70.0000 0.000 3                   ; lower k for higher J coupling and more population in intermediate beta region
 ; Backbone dihedral angle -C-N-CA-C- CYS
 ;
-#define gd_44C   68.000 3 1
+#define gd_44C   -150.000 2.5 1
 ; Backbone dihedral angle -C-N-CA-C- CYS
 ;
-#define gd_43Cb -10.0000 2.700 2                  ; lower k for higher J coupling and more population in intermediate beta region
+#define gd_43Cb -110.0000 1.000 2                  ; lower k for higher J coupling and more population in intermediate beta region
 ; Backbone dihedral angle -C-N-CA-C- CYS
 ;
-;
-#define gd_45C    0.00 5.50  1
+#define gd_45C    0.00 2.50  1
 ; Backbone dihedral angle -N-CA-C-N- CYS
 ;
 ;;;;;;;;;;;;;;;;;;;;
@@ -446,30 +445,31 @@
 #define gd_42E 90.0000 2.5000 2
 ; Backbone dihedral angle -N-CA-C-N- GLU
 ;
-#define gd_43E 15.0000 2.60 3                ;heigher k to shift down J coupling and have a cleaner distinction between betas
+#define gd_43E 15.0000 0.00 3                ;heigher k to shift down J coupling and have a cleaner distinction between betas
 ; Backbone dihedral angle -C-N-CA-C- GLU
 ;
 #define gd_44E -160.000 1.50 1
 ; Backbone dihedral angle -C-N-CA-C- GLU
 ;
-#define gd_45E 180.00 2.900 1
+#define gd_45E 180.00 2.500 1
 ; Backbone dihedral angle -N-CA-C-N- GLU
 ;
 ;;;;;;;;;;;;;;;;;;;;
 ; HIS
 ;;;;;;;;;;;;;;;;;;;;
-#define gd_42H 80.0000 2.5000 2
+#define gd_42H 100.0000 1.9000 2
 ; Backbone dihedral angle -N-CA-C-N- HIS
 ;
-#define gd_43H  -50.0000 2.70 3
+#define gd_43H 30.0000 0.000 3
 ; Backbone dihedral angle -C-N-CA-C- HIS
 ;
-#define gd_44H   -25.000 1.60 1
+#define gd_44H  -150.000 2.00 1
 ; Backbone dihedral angle -C-N-CA-C- HIS
-#define gd_44Hb   40.000 2.40 4
+;
+#define gd_44Hb  60.000 0.50 4
 ; Backbone dihedral angle -C-N-CA-C- HIS
 ;
-#define gd_45H  0.00 3.0    1
+#define gd_45H 0.000 2.0 1
 ; Backbone dihedral angle -N-CA-C-N- HIS
 ;
 ;;;;;;;;;;;;;;;;;;;;
@@ -481,7 +481,7 @@
 #define gd_43L 15.0000  0.600 3
 ; Backbone dihedral angle -C-N-CA-C- LEU
 ;
-#define gd_44L   -160.000 2.5 1
+#define gd_44L   -160.000 1.5 1
 ; Backbone dihedral angle -C-N-CA-C- LEU
 ;
 #define gd_45L 180.00 2.0 1
@@ -493,13 +493,13 @@
 #define gd_42M 90.0000 2.5000 2
 ; Backbone dihedral angle -N-CA-C-N- MET
 ;
-#define gd_43M 15.0000 0.600 3
+#define gd_43M 15.0000 0.000 3
 ; Backbone dihedral angle -C-N-CA-C- MET
 ;
 #define gd_44M  -160.000 3.0 1
 ; Backbone dihedral angle -C-N-CA-C- MET
 ;
-#define gd_45M 180.00 1.8 1
+#define gd_45M 180.00 0.6 1
 ; Backbone dihedral angle -N-CA-C-N- MET
 ;
 ;;;;;;;;;;;;;;;;;;;;
@@ -508,31 +508,31 @@
 #define gd_42R 95.0000 2.0000 2
 ; Backbone dihedral angle -N-CA-C-N- ARG
 ;
-#define gd_43R 15.0000 1.600 3
+#define gd_43R 15.0000 0.000 3
 ; Backbone dihedral angle -C-N-CA-C- ARG
 ;
-#define gd_44R  -150.000 2.50 1
+#define gd_44R  -160.000 2.50 1
 ; Backbone dihedral angle -C-N-CA-C- ARG
 ;
-#define gd_45R 180.000 2.50 1
+#define gd_45R 180.000 1.50 1
 ; Backbone dihedral angle -N-CA-C-N- ARG
 ;
 ;;;;;;;;;;;;;;;;;;;;
 ; TRP
 ;;;;;;;;;;;;;;;;;;;;
-#define gd_42W 30.0000 2.0000 2
+#define gd_42W 100.0000 1.20000 2
 ; Backbone dihedral angle -N-CA-C-N- TRP
 ;
-#define gd_43W 80.0000 2.200 3                   ; lower k for higher J coupling and more population in intermediate beta region
+#define gd_43W 80.0000 0.000 3                   ; lower k for higher J coupling and more population in intermediate beta region
 ; Backbone dihedral angle -C-N-CA-C- TRP
 ;
-#define gd_43Wb -10.000 2.700 2                  ; lower k for higher J coupling and more population in intermediate beta region
+#define gd_43Wb -150.000 0.800 2                  ; lower k for higher J coupling and more population in intermediate beta region
 ; Backbone dihedral angle -C-N-CA-C- TRP
 ;
-#define gd_44W   68.000 3.0 1
+#define gd_44W   -130.000 1.5 1
 ; Backbone dihedral angle -C-N-CA-C- TRP
 ;
-#define gd_45W    0.00 6.0  1
+#define gd_45W    0.00 1.0  1
 ; Backbone dihedral angle -N-CA-C-N- TRP
 ;
 ;;;;;;;;;;;;;;;;;;;;
@@ -541,140 +541,140 @@
 #define gd_42Q 90.0000 1.5000 2
 ; Backbone dihedral angle -N-CA-C-N- GLN
 ;
-#define gd_43Q 15.0000 1.000 3
+#define gd_43Q 15.0000 0.000 3
 ; Backbone dihedral angle -C-N-CA-C- GLN
 ;
 #define gd_44Q  180.000 2.60 1
 ; Backbone dihedral angle -C-N-CA-C- GLN
 ;
-#define gd_45Q 180.000 2.50 1
+#define gd_45Q 180.000 1.00 1
 ; Backbone dihedral angle -N-CA-C-N- GLN
 ;
 ;;;;;;;;;;;;;;;;;;;;
 ; LYS
 ;;;;;;;;;;;;;;;;;;;;
-#define gd_42K 100.0000 2.3000 2
+#define gd_42K 100.0000 1.9000 2
 ; Backbone dihedral angle -N-CA-C-N- LYS
 ;
-#define gd_43K 30.0000 2.000 3
+#define gd_43K 30.0000 0.000 3
 ; Backbone dihedral angle -C-N-CA-C- LYS
 ;
-#define gd_44K  0.000 1.50 1
+#define gd_44K  -150.000 2.00 1
 ; Backbone dihedral angle -C-N-CA-C- LYS
 ;
-#define gd_44Kb  65.000 1.80 4
+#define gd_44Kb  60.000 0.50 4
 ; Backbone dihedral angle -C-N-CA-C- LYS
 ;
-#define gd_45K 0.000 3.0 1
+#define gd_45K 0.000 1.0 1
 ; Backbone dihedral angle -N-CA-C-N- LYS
 ;
 ;;;;;;;;;;;;;;;;;;;;
 ; ILE
 ;;;;;;;;;;;;;;;;;;;;
-#define gd_42I 30.0000 2.0000 2
+#define gd_42I 90.0000 2.0000 2
 ; Backbone dihedral angle -N-CA-C-N- ILE
 ;
-#define gd_43I 80.0000 2.200 3                   ; lower k for higher J coupling and more population in intermediate beta region
+#define gd_43I 80.0000 2.400 3                   ; lower k for higher J coupling and more population in intermediate beta region
 ; Backbone dihedral angle -C-N-CA-C- ILE
 ;
-#define gd_43Ib -10.0000 2.700 2                  ; lower k for higher J coupling and more population in intermediate beta region
+#define gd_43Ib -10.0000 3.000 2                  ; lower k for higher J coupling and more population in intermediate beta region
 ; Backbone dihedral angle -C-N-CA-C- ILE
 ;
-#define gd_44I   68.000 3.0 1
+#define gd_44I   70.000 0.0 1
 ; Backbone dihedral angle -C-N-CA-C- ILE
 ;
-#define gd_45I    0.00 6.0  1
+#define gd_45I    180.00 0.4  1
 ; Backbone dihedral angle -N-CA-C-N- ILE
 ;
 ;;;;;;;;;;;;;;;;;;;;
 ; VAL
 ;;;;;;;;;;;;;;;;;;;;
-#define gd_42V 30.0000 2.0000 2
+#define gd_42V 100.0000 2.4000 2
 ; Backbone dihedral angle -N-CA-C-N- VAL
 ;
-#define gd_43V 95.0000 2.200 3                   ; lower k for higher J coupling and more population in intermediate beta region
+#define gd_43V 95.0000 0.000 3                   ; lower k for higher J coupling and more population in intermediate beta region
 ; Backbone dihedral angle -C-N-CA-C- VAL
 ;
-#define gd_43Vb -10.0000 2.700 2                  ; lower k for higher J coupling and more population in intermediate beta region
+#define gd_43Vb -120.0000 1.700 2                  ; lower k for higher J coupling and more population in intermediate beta region
 ; Backbone dihedral angle -C-N-CA-C- VAL
 ;
-#define gd_44V   50.000 3.0 1
+#define gd_44V   100.000 2.5 1
 ; Backbone dihedral angle -C-N-CA-C- VAL
 ;
-#define gd_45V    0.00 6.0  1
+#define gd_45V    0.00 0.5  1
 ; Backbone dihedral angle -N-CA-C-N- VAL
 
 
 ;;;;;;;;;;;;;;;;;;;;
 ; PHE
 ;;;;;;;;;;;;;;;;;;;;
-#define gd_42F 30.0000 2.0000 2
+#define gd_42F 100.0000 2.4000 2
 ; Backbone dihedral angle -N-CA-C-N- PHE
 ;
-#define gd_43F 80.0000 2.200 3                   ; lower k for higher J coupling and more population in intermediate beta region
+#define gd_43F 80.0000 0.000 3                   ; lower k for higher J coupling and more population in intermediate beta region
 ; Backbone dihedral angle -C-N-CA-C- PHE
 ;
-#define gd_43Fb -10.0000 2.700 2                  ; lower k for higher J coupling and more population in intermediate beta region
+#define gd_43Fb -120.0000 1.700 2                  ; lower k for higher J coupling and more population in intermediate beta region
 ; Backbone dihedral angle -C-N-CA-C- PHE
 ;
-#define gd_44F   68.000 3.0 1
+#define gd_44F   100.000 2.5 1
 ; Backbone dihedral angle -C-N-CA-C- PHE
 ;
-#define gd_45F    0.00 5.7  1
+#define gd_45F    0.00 0.7  1
 ; Backbone dihedral angle -N-CA-C-N- PHE
 
 ;;;;;;;;;;;;;;;;;;;;
 ;SER
 ;;;;;;;;;;;;;;;;;;;;
-#define gd_42S 110.0000 2.9000 2
+#define gd_42S 100.0000 1.9000 2
 ; Backbone dihedral angle -N-CA-C-N- SER
 ;
-#define gd_43S -15.0000 2.000 3
+#define gd_43S 30.0000 0.000 3
 ; Backbone dihedral angle -C-N-CA-C- SER
 ;
-#define gd_44S -10.000 1.50 1
+#define gd_44S  -150.000 2.00 1
 ; Backbone dihedral angle -C-N-CA-C- SER
 ;
-#define gd_44Sb 40.000 1.70 4
+#define gd_44Sb  60.000 0.50 4
 ; Backbone dihedral angle -C-N-CA-C- SER
 ;
-#define gd_45S 0.00 3.00 1
+#define gd_45S 0.000 1.3 1
 ; Backbone dihedral angle -N-CA-C-N- SER
 ;
 ;;;;;;;;;;;;;;;;;;;;
 ;THR
 ;;;;;;;;;;;;;;;;;;;;
-#define gd_42T 30.0000 2.0000 2
+#define gd_42T 100.0000 2.4000 2
 ; Backbone dihedral angle -N-CA-C-N- THR
 ;
-#define gd_43T 80.0000 2.200 3                   ; lower k for higher J coupling and more population in intermediate beta region
+#define gd_43T 80.0000 0.000 3                   ; lower k for higher J coupling and more population in intermediate beta region
 ; Backbone dihedral angle -C-N-CA-C- THR
 ;
-#define gd_43Tb -10.0000 2.700 2                  ; lower k for higher J coupling and more population in intermediate beta region
+#define gd_43Tb -120.0000 1.700 2                  ; lower k for higher J coupling and more population in intermediate beta region
 ; Backbone dihedral angle -C-N-CA-C- THR
 ;
-#define gd_44T   68.000 3.0 1
-; Backbone dihedral angle -C-N-CA-C- THR
+#define gd_44T   100.000 2.5 1
+; Backbone dihedral angle -C-N-CA-C- PHE
 ;
-#define gd_45T    0.00 6.0  1
+#define gd_45T    0.00 0.0  1
 ; Backbone dihedral angle -N-CA-C-N- THR
 
 ;;;;;;;;;;;;;;;;;;;;
 ; TYR
 ;;;;;;;;;;;;;;;;;;;;
-#define gd_42Y 30.0000 2.0000 2
+#define gd_42Y 100.0000 2.4000 2
 ; Backbone dihedral angle -N-CA-C-N- TYR
 ;
-#define gd_43Y 80.0000 2.200 3                   ; lower k for higher J coupling and more population in intermediate beta region
+#define gd_43Y 80.0000 0.000 3                   ; lower k for higher J coupling and more population in intermediate beta region
 ; Backbone dihedral angle -C-N-CA-C- TYR
 ;
-#define gd_43Yb -10.0000 2.700 2                  ; lower k for higher J coupling and more population in intermediate beta region
+#define gd_43Yb -120.0000 1.700 2                  ; lower k for higher J coupling and more population in intermediate beta region
 ; Backbone dihedral angle -C-N-CA-C- TYR
 ;
-#define gd_44Y   68.000 3.0 1
+#define gd_44Y   -120.000 1.3 1
 ; Backbone dihedral angle -C-N-CA-C- TYR
 ;
-#define gd_45Y    0.00 5.5  1
+#define gd_45Y    0.00 0.7  1
 ; Backbone dihedral angle -N-CA-C-N- TYR
 
 
@@ -685,22 +685,22 @@
 #define gd_48G 180.0 5.0 2
 ; Backbone dihedral angle -N-CA-C-N  GLY
 ;
-#define gd_49G 180 5.0 1
+#define gd_49G 180 3.0 1
 ; Backbone dihedral angle -C-N-CA-C  GLY
 ;
-#define gd_51G 180 2.5 1
+#define gd_51G 180 1.0 1
 ; Backbone dihedral angle -N-CA-C-N  GLY
 ;
 ;;;;;;;;;;;;;;;;;;;;
 ;PRO
 ;;;;;;;;;;;;;;;;;;;;
-#define gd_52P 150.0000 4.0000 2
+#define gd_52P 180.0000 5.0000 2
 ; Backbone dihedral angle -N-CA-C-N  PRO
 ;
 #define gd_53P 0.0000 4.000 4
 ; Backbone dihedral angle -C-N-CA-C  PRO
 ;
-#define gd_55P 180.0000   0.40 1
+#define gd_55P 180.0000   0.80 1
 ; Backbone dihedral angle -N-CA-C-N  PRO
 ;
 #define gd_56P    180.000     31.0     2