NMR Restraints Grid

Result table
(Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing stage position program type subtype subsubtype

25248 2k78 15913 cing 1-original 3 XPLOR/CNS distance hydrogen bond simple

!HBONDS that were found in 70% or more structures or more
!3.3/90 degrees
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!EXPECTED B1A-B2(OK)//B1B-B8(OK)//B8-B7(OK)//B7-B4(OK BUT WEAK)//B6-B5(OK)/B6-B3(OK)/B3-B4/B2-B3(OK)
!#################################################################
!BETA B1A and B2
!Validated ith NOES
!#################################################################
!Based on Ca NOE between residues 30 and 55, adn 57 and 28
assign (resid 29 and name o)  (resid 56 and name n) 3.3 1.0 0.2
assign (resid 29 and name o) (resid 56 and name hn) 2.3 1.0 0.2
assign (resid 56 and name o)  (resid 29 and name n) 3.3 1.0 0.2
assign (resid 56 and name o) (resid 29 and name hn) 2.3 1.0 0.2
!
assign (resid 31 and name o)  (resid 54 and name n) 3.3 1.0 0.2
assign (resid 31 and name o) (resid 54 and name hn) 2.3 1.0 0.2
assign (resid 54 and name o)  (resid 31 and name n) 3.3 1.0 0.2
assign (resid 54 and name o) (resid 31 and name hn) 2.3 1.0 0.2
!
!#################################################################
!BETA B1B and B8
!Validated with NOES
!#################################################################
assign (resid 34 and name o)  (resid 138 and name n) 3.3 1.0 0.2
assign (resid 34 and name o) (resid 138 and name hn) 2.3 1.0 0.2
assign (resid 138 and name o)  (resid 34 and name n) 3.3 1.0 0.2
assign (resid 138 and name o) (resid 34 and name hn) 2.3 1.0 0.2
!
!added 07/19/07
assign (resid 32 and name o)  (resid 140 and name n) 3.3 1.0 0.2
assign (resid 32 and name o) (resid 140 and name hn) 2.3 1.0 0.2
assign (resid 140 and name o)  (resid 32 and name n) 3.3 1.0 0.2
assign (resid 140 and name o) (resid 32 and name hn) 2.3 1.0 0.2
!!
!#################################################################
!#################################################################
!BETA B2 and B3
!Validated ith NOES
!#################################################################
assign (resid 55 and name o)  (resid 66 and name n) 3.3 1.0 0.2
assign (resid 55 and name o) (resid 66 and name hn) 2.3 1.0 0.2
assign (resid 66 and name o)  (resid 55 and name n) 3.3 1.0 0.2
assign (resid 66 and name o) (resid 55 and name hn) 2.3 1.0 0.2
!
assign (resid 57 and name o)  (resid 64 and name n) 3.3 1.0 0.2
assign (resid 57 and name o) (resid 64 and name hn) 2.3 1.0 0.2
assign (resid 64 and name o)  (resid 57 and name n) 3.3 1.0 0.2
assign (resid 64 and name o) (resid 57 and name hn) 2.3 1.0 0.2
!
assign (resid 49 and name o)  (resid 70 and name n) 3.3 1.0 0.2
assign (resid 49 and name o) (resid 70 and name hn) 2.3 1.0 0.2
!
!#################################################################
!#################################################################
!BETA B4 and B7 (See B7 to B4 below)
!#################################################################
!#################################################################
!BETA B5 and B6
assign (resid 91 and name o)  (resid 96 and name n) 3.3 1.0 0.2
assign (resid 91 and name o) (resid 96 and name hn) 2.3 1.0 0.2
!
!#################################################################
!#################################################################
!BETA B5 and B4
!Strong HAHA NOE BETWEEN 84-79 (not assigned by CANDID
assign (resid 84 and name HA)  (resid 79 and name HA) 3.8 2.0 0.0
!
!BETA B6 and B3
!Validated with NOES.
!#################################################################
assign (resid 101 and name o)  (resid 65 and name n) 3.3 1.0 0.2
assign (resid 101 and name o) (resid 65 and name hn) 2.3 1.0 0.2
assign (resid 65 and name o)  (resid 101 and name n) 3.3 1.0 0.2
assign (resid 65 and name o) (resid 101 and name hn) 2.3 1.0 0.2
!
assign (resid 99 and name o)  (resid 67 and name n) 3.3 1.0 0.2
assign (resid 99 and name o) (resid 67 and name hn) 2.3 1.0 0.2
assign (resid 67 and name o)  (resid 99 and name n) 3.3 1.0 0.2
assign (resid 67 and name o) (resid 99 and name hn) 2.3 1.0 0.2
!
assign (resid 97 and name o)  (resid 69 and name n) 3.3 1.0 0.2
assign (resid 97 and name o) (resid 69 and name hn) 2.3 1.0 0.2
assign (resid 69 and name o)  (resid 97 and name n) 3.3 1.0 0.2
assign (resid 69 and name o) (resid 97 and name hn) 2.3 1.0 0.2
!
!#################################################################
!BETA B7 and B8
!Validated with NOES.
!#################################################################
assign (resid 139 and name o)  (resid 108 and name n) 3.3 1.0 0.2
assign (resid 139 and name o) (resid 108 and name hn) 2.3 1.0 0.2
assign (resid 108 and name o)  (resid 139 and name n) 3.3 1.0 0.2
assign (resid 108 and name o) (resid 139 and name hn) 2.3 1.0 0.2
!
assign (resid 137 and name o)  (resid 110 and name n) 3.3 1.0 0.2
assign (resid 137 and name o) (resid 110 and name hn) 2.3 1.0 0.2
assign (resid 110 and name o)  (resid 137 and name n) 3.3 1.0 0.2
assign (resid 110 and name o) (resid 137 and name hn) 2.3 1.0 0.2
!
assign (resid 135 and name o)  (resid 112 and name n) 3.3 1.0 0.2
assign (resid 135 and name o) (resid 112 and name hn) 2.3 1.0 0.2
assign (resid 112 and name o)  (resid 135 and name n) 3.3 1.0 0.2
assign (resid 112 and name o) (resid 135 and name hn) 2.3 1.0 0.2
!
assign (resid 133 and name o)  (resid 114 and name n) 3.3 1.0 0.2
assign (resid 133 and name o) (resid 114 and name hn) 2.3 1.0 0.2
assign (resid 114 and name o)  (resid 133 and name n) 3.3 1.0 0.2
assign (resid 114 and name o) (resid 133 and name hn) 2.3 1.0 0.2
!
assign (resid 131 and name o)  (resid 116 and name n) 3.3 1.0 0.2
assign (resid 131 and name o) (resid 116 and name hn) 2.3 1.0 0.2
assign (resid 116 and name o)  (resid 131 and name n) 3.3 1.0 0.2
assign (resid 116 and name o) (resid 131 and name hn) 2.3 1.0 0.2

!
assign (resid 129 and name o)  (resid 118 and name n) 3.3 1.0 0.2
assign (resid 129 and name o) (resid 118 and name hn) 2.3 1.0 0.2
assign (resid 118 and name o)  (resid 129 and name n) 3.3 1.0 0.2
assign (resid 118 and name o) (resid 129 and name hn) 2.3 1.0 0.2

!
assign (resid 127 and name o)  (resid 120 and name n) 3.3 1.0 0.2
assign (resid 127 and name o) (resid 120 and name hn) 2.3 1.0 0.2
assign (resid 120 and name o)  (resid 127 and name n) 3.3 1.0 0.2
assign (resid 120 and name o) (resid 127 and name hn) 2.3 1.0 0.2

!#################################################################
!BETA B7 and B4
!Validated with NOES. (limited contacts)
!Appears to poor alignment with IsdH 
!HA-HA NOES BETWEEN 74/118, 78/114, 80,112 (missing 76/116)
!#################################################################
!
!
assign (resid 115 and name o)  (resid 77 and name n) 3.3 1.0 0.2
assign (resid 115 and name o) (resid 77 and name hn) 2.3 1.0 0.2
assign (resid 77 and name o)  (resid 115 and name n) 3.3 1.0 0.2
assign (resid 77 and name o) (resid 115 and name hn) 2.3 1.0 0.2
!
assign (resid 113 and name o)  (resid 79 and name n) 3.3 1.0 0.2
assign (resid 113 and name o) (resid 79 and name hn) 2.3 1.0 0.2
assign (resid 79 and name o)  (resid 113 and name n) 3.3 1.0 0.2
assign (resid 79 and name o) (resid 113 and name hn) 2.3 1.0 0.2
!
!Based on xtal structure and NMR ensemble 9/9/07
assign (resid 74 and name o)  (resid 117 and name n) 3.3 1.0 0.2
assign (resid 74 and name o) (resid 117 and name hn) 2.3 1.0 0.2
!
!bASED ON ENSEMBLE 9/9/07
assign (resid 95 and name o)  (resid 71 and name n) 3.3 1.0 0.2
assign (resid 95 and name o) (resid 71 and name hn) 2.3 1.0 0.2
!
!#################################################################
!SHORT HEME HELIX 
!#################################################################
assign (resid 46 and name o)  (resid 49 and name n) 3.3 1.0 0.2
assign (resid 46 and name o) (resid 49 and name hn) 2.3 1.0 0.2
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image	mrblock_id	pdb_id	bmrb_id	cing	stage	position	program	type	subtype	subsubtype
	25248	2k78	15913	cing	1-original	3	XPLOR/CNS	distance	hydrogen bond	simple