diff CADDSuite/data/atomtyping/AMBERTypes.dat @ 3:bb26168c5715

Uploaded
author marcel
date Tue, 12 Jul 2011 10:53:07 -0400
parents 8ce0411aaeb3
children
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/data/atomtyping/AMBERTypes.dat	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,61 @@
+CT	6	4	*	*	*						*
+C	6	3	*	*	*						(XA1)
+CN	6	3	*	*	[RG5,RG6,AR1.AR2.AR3]	(C3,C3,N3(H))
+CB	6	3	*	*	[RG5,RG6,AR1.AR2.AR3]	*
+CR	6	3	*	*	[RG5,AR1.AR2.AR3]		(N3,N3)
+CR	6	3	*	*	[RG5,AR1.AR2.AR3]		(N2,N3(H))
+CK	6	3	*	*	[RG5,AR1.AR2.AR3]		(N2,N3)
+CC	6	3	0	*	[RG5,AR1.AR2.AR3]		(C3,N3(C3,H))
+CC	6	3	0	*	[RG5,AR1.AR2.AR3]		(C3,N2(C3))
+CW	6	3	*	*	[RG5,AR1.AR2.AR3]		(C3,N3(H))
+CV	6	3	*	*	[RG5,AR1.AR2.AR3]		(C3,N2)
+C*	6	3	*	*	[RG5,AR1.AR2.AR3]		(C3,C3)
+CQ	6	3	*	*	[RG6,AR1.AR2.AR3]		(N2,N2)
+CM	6	3	*	*	[RG6,AR1.AR2.AR3]		(C3,C3(N2(C3(N3(C3)))))
+CM	6	3	*	*	[RG6,AR1.AR2.AR3]		(C3,C3(N3(C3(N3(C3)))))
+CM	6	3	*	*	[RG6,AR1.AR2.AR3]		(C3,N3(C3(N2(C3(C3)))))
+CM	6	3	*	*	[RG6,AR1.AR2.AR3]		(N3,C3(C3(N3(C3(N3)))))
+CA	6	3	*	*	[AR1.AR2.AR3]			*
+CD	6	3	*	*	*						(C3,C3)
+CM	6	3	*	*	*						*
+CZ	6	2	*	*	*						*
+H	1	1	*	*	*						(N)
+HS	1	1	*	*	*						(S)
+HP	1	1	*	*	*						(C(N4))
+HW	1	1	*	*	*						(O(H1))
+HO	1	1	*	*	*						(O)
+H1	1	1	*	1	*						(C4)
+H2	1	1	*	2	*						(C4)
+H3	1	1	*	3	*						(C4)
+HC	1	1	*	*	*						(C4)
+H4	1	1	*	1	*						(XX[AR1.AR2.AR3])
+H5	1	1	*	2	*						(XX[AR1.AR2.AR3])
+HA	1	1	*	*	*						(XX[AR1.AR2.AR3])
+F	9	1	*	*	*						*
+Cl	17	1	*	*	*						*
+Br	35	1	*	*	*						*
+I	53	1	*	*	*						*
+N1	7	1	*	*	*						*
+NB	7	2	*	*	[RG5,AR1.AR2.AR3]		*
+NC	7	2	*	*	[RG6,AR1.AR2.AR3]		*
+N2	7	-1	*	*	*						(C3(N3,N3))
+NO	7	-1	*	*	*						(O1,O1)
+NA	7	3	1	*	[RG5.RG6,AR1.AR2.AR3]	*
+N2	7	3	*	*	[NR]					(XX[AR1.AR2.AR3])
+N*	7	3	*	*	[AR1.AR2.AR3]			*
+N	7	3	*	*	*						(C3(XA1))
+NT	7	3	*	*	*						*
+N3	7	4	*	*	*						*
+O2	8	1	*	*	*						(C(O1))
+O2	8	1	*	*	*						(P)
+O	8	1	*	*	*						(C)
+O	8	1	*	*	*						(S)
+OH	8	2	1	*	*						*
+OW	8	2	2	*	*						*
+OS	8	2	*	*	*						*
+SH	16	2	1	*	*						*	
+SH	16	2	2	*	*						*
+S	16	2	*	*	*						*
+SO	16	4	*	*	*						*
+LP	0	-1	*	*	*						*
+DU	-1	-1	*	*	*						*