NMR Restraints Grid

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

image mrblock_id pdb_id cing stage position program type

13407 1uqb cing 1-original 3 AMBER dihedral angle
# assume 'with parabolic regions continuing on either side for 20 degree'
# means r1=r2-20, r4=r3+20, rk2, rk3 = 50 % of kdist (10) = 5
# H-bond angle C1-G12
 &rst iat=17,18,363,-1,iresid=0,r1=150,r2=170,r3=190,r4=210,
                                rk2=5,rk3=5,&end
 &rst iat=20,365,364,-1,r2=170,r3=190,&end
 &rst iat=22,368,367,-1,r2=170,r3=190,&end
# H-bond angle A2-A11
 &rst iat=47,48,334,-1,r2=170,r3=190,&end
 &rst iat=50,336,335,-1,r2=170,r3=190,&end
# H-bond angle G3-C10
 &rst iat=79,302,301,-1,r2=170,r3=190,&end
 &rst iat=80,81,304,-1,r2=170,r3=190,&end
 &rst iat=83,84,306,-1,r2=170,r3=190,&end
# H-bond angle C4-G9
 &rst iat=112,113,268,-1,r2=170,r3=190,&end
 &rst iat=115,270,269,-1,r2=170,r3=190,&end
 &rst iat=117,273,272,-1,r2=170,r3=190,&end
# H-bond angle T5-T8
 &rst iat=145,237,236,-1,r2=170,r3=190,&end
 &rst iat=146,147,239,-1,r2=170,r3=190,&end
# H-bond angle G6-C7
 &rst iat=174,207,206,-1,r2=170,r3=190,&end
 &rst iat=175,176,209,-1,r2=170,r3=190,&end
 &rst iat=178,179,211,-1,r2=170,r3=190,&end


# sugar torsion from J-value (modified Karplus Equation) error +-0.5Hz
# JrMM derived sugar torsion, range +-2.5 degrees, ext. 10 degrees
# sequence: d(CAGCTG)2
# sugar torsion C1,C7 , rk2, rk3 = 5 x kdist (10) = 50
 &rst  iat=6,8,9,25,r1=-30.5,r2=-20.5,r3=-15.5,r4=-5.5,rk2=50,rk3=50,&end
 &rst  iat=8,9,25,23,r1=19.4,r2=29.4,r3=34.4,r4=44.4,&end
 &rst  iat=9,25,23,6,r1=-44.9,r2=-34.9,r3=-29.9,r4=-19.9,&end
 &rst  iat=25,23,6,8,r1=10.9,r2=20.9,r3=25.9,r4=35.9,&end
 &rst  iat=23,6,8,9,r1=-16.0,r2=-6.0,r3=-1.0,r4=9.0,&end
#
 &rst  iat=195,197,198,214,r1=-30.5,r2=-20.5,r3=-15.5,r4=-5.5,&end
 &rst  iat=197,198,214,212,r1=19.4,r2=29.4,r3=34.4,r4=44.4,&end
 &rst  iat=198,214,212,195,r1=-44.9,r2=-34.9,r3=-29.9,r4=-19.9,&end
 &rst  iat=214,212,195,197,r1=10.9,r2=20.9,r3=25.9,r4=35.9,&end
 &rst  iat=212,195,197,198,r1=-16.0,r2=-6.0,r3=-1.0,r4=9.0,&end

# sugar torsion A2,A8
 &rst  iat=36,38,39,57,r1=-33.1,r2=-23.1,r3=-18.1,r4=-8.1,&end
 &rst  iat=38,39,57,55,r1=22.1,r2=32.1,r3=37.1,r4=47.1,&end
 &rst  iat=39,57,55,36,r1=-46.6,r2=-36.6,r3=-31.6,r4=-21.6,&end
 &rst  iat=57,55,36,38,r1=11.4,r2=21.4,r3=26.4,r4=36.4,&end
 &rst  iat=55,36,38,39,r1=-14.8,r2=-4.8,r3=0.2,r4=10.2,&end
#
 &rst  iat=225,227,228,246,r1=-33.1,r2=-23.1,r3=-18.1,r4=-8.1,&end
 &rst  iat=227,228,246,244,r1=22.1,r2=32.1,r3=37.1,r4=47.1,&end
 &rst  iat=228,246,244,225,r1=-46.6,r2=-36.6,r3=-31.6,r4=-21.6,&end
 &rst  iat=246,244,225,227,r1=11.4,r2=21.4,r3=26.4,r4=36.4,&end
 &rst  iat=244,225,227,228,r1=-14.8,r2=-4.8,r3=0.2,r4=10.2,&end

# sugar torsion G3,G9
 &rst  iat=68,70,71,90,r1=-36.6,r2=-26.6,r3=-21.6,r4=-11.6,&end
 &rst  iat=70,71,90,88,r1=24.4,r2=34.4,r3=39.4,r4=49.4,&end
 &rst  iat=71,90,88,68,r1=-46.8,r2=-36.8,r3=-31.8,r4=-21.8,&end
 &rst  iat=90,88,68,70,r1=9.5,r2=19.5,r3=24.5,r4=34.5,&end
 &rst  iat=88,68,70,71,r1=-11.4,r2=-1.4,r3=3.6,r4=13.6,&end
#
 &rst  iat=257,259,260,279,r1=-36.6,r2=-26.6,r3=-21.6,r4=-11.6,&end
 &rst  iat=259,260,279,277,r1=24.4,r2=34.4,r3=39.4,r4=49.4,&end
 &rst  iat=260,279,277,257,r1=-46.8,r2=-36.8,r3=-31.8,r4=-21.8,&end
 &rst  iat=279,277,257,259,r1=9.5,r2=19.5,r3=24.5,r4=34.5,&end
 &rst  iat=277,257,259,260,r1=-11.4,r2=-1.4,r3=3.6,r4=13.6,&end

# sugar torsion C4,C10
 &rst  iat=101,103,104,120,r1=-28.4,r2=-18.4,r3=-13.4,r4=-3.4,&end
 &rst  iat=103,104,120,118,r1=17.9,r2=27.9,r3=32.9,r4=42.9,&end
 &rst  iat=104,120,118,101,r1=-44.5,r2=-34.5,r3=-29.5,r4=-19.5,&end
 &rst  iat=120,118,101,103,r1=11.7,r2=21.7,r3=26.7,r4=36.7,&end
 &rst  iat=118,101,103,104,r1=-17.9,r2=-7.9,r3=-2.9,r4=7.1,&end
#
 &rst  iat=290,292,293,309,r1=-28.4,r2=-18.4,r3=-13.4,r4=-3.4,&end
 &rst  iat=292,293,309,307,r1=17.9,r2=27.9,r3=32.9,r4=42.9,&end
 &rst  iat=293,309,307,290,r1=-44.5,r2=-34.5,r3=-29.5,r4=-19.5,&end
 &rst  iat=309,307,290,292,r1=11.7,r2=21.7,r3=26.7,r4=36.7,&end
 &rst  iat=307,290,292,293,r1=-17.9,r2=-7.9,r3=-2.9,r4=7.1,&end

# sugar torsion T5,T11
 &rst  iat=131,133,134,152,r1=-32.5,r2=-22.5,r3=-17.5,r4=-7.5,&end
 &rst  iat=133,134,152,150,r1=20.6,r2=30.6,r3=35.6,r4=45.6,&end
 &rst  iat=134,152,150,131,r1=-45.0,r2=-35.0,r3=-30.0,r4=-20.0,&end
 &rst  iat=152,150,131,133,r1=9.9,r2=19.9,r3=24.9,r4=34.9,&end
 &rst  iat=150,131,133,134,r1=-14.2,r2=-4.2,r3=0.8,r4=10.8,&end
#
 &rst  iat=320,322,323,341,r1=-32.5,r2=-22.5,r3=-17.5,r4=-7.5,&end
 &rst  iat=322,323,341,339,r1=20.6,r2=30.6,r3=35.6,r4=45.6,&end
 &rst  iat=323,341,339,320,r1=-45.0,r2=-35.0,r3=-30.0,r4=-20.0,&end
 &rst  iat=341,339,320,322,r1=9.9,r2=19.9,r3=24.9,r4=34.9,&end
 &rst  iat=339,320,322,323,r1=-14.2,r2=-4.2,r3=0.8,r4=10.8,&end

# sugar torsion G6,G12
 &rst  iat=163,165,166,185,r1=-29.7,r2=-19.7,r3=-14.7,r4=-4.7,&end
 &rst  iat=165,166,185,183,r1=19.5,r2=29.5,r3=34.5,r4=44.5,&end
 &rst  iat=166,185,183,163,r1=-45.8,r2=-35.8,r3=-30.8,r4=-20.8,&end
 &rst  iat=185,183,163,165,r1=12.5,r2=22.5,r3=27.5,r4=37.5,&end
 &rst  iat=183,163,165,166,r1=-17.6,r2=-7.6,r3=-2.6,r4=7.4,&end
#
 &rst  iat=352,354,355,374,r1=-29.7,r2=-19.7,r3=-14.7,r4=-4.7,&end
 &rst  iat=354,355,374,372,r1=19.5,r2=29.5,r3=34.5,r4=44.5,&end
 &rst  iat=355,374,372,352,r1=-45.8,r2=-35.8,r3=-30.8,r4=-20.8,&end
 &rst  iat=374,372,352,354,r1=12.5,r2=22.5,r3=27.5,r4=37.5,&end
 &rst  iat=372,352,354,355,r1=-17.6,r2=-7.6,r3=-2.6,r4=7.4,&end
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Contact the webmaster for help, if required. Wednesday, May 8, 2024 1:51:50 AM GMT (wattos1)
image	mrblock_id	pdb_id	cing	stage	position	program	type
	13407	1uqb	cing	1-original	3	AMBER	dihedral angle