NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
618553 |
5kqj   |
30133 | cing | 1-original | 2 | XPLOR/CNS | distance | hydrogen bond | simple |
# Restraints file 3: ANT2_hbond_restraint.tbl
{===========================================================}
! mainchain hydrogen bond distance restraints
! automatically generated by script hydrogen_bonds.inp
! O--N distance <= 3.2 Angstrom
! C--O--N angle >= 120.0 degrees
! input coordinate file: /Users/valjean/Desktop/AWQK_2.pdb
! CNS version: 1.3 date: 22-Mar-2015 user: valjean
{===========================================================}
set echo=off message=off end
evaluate ($equil=2.8) {- centre of square-well -}
evaluate ($lower=0.2) {- lower bound of square-well = $equil - $lower -}
evaluate ($upper=0.2) {- upper bound of square-well = $equil + $upper -}
noe
nrestraints=5000
classification=hbond
potential hbond square-well
average hbond center
scale hbond 1.0
sqexp hbond 2
sqconst hbond 50.0
ceiling 1000.0
assign ( segid "A" and resid 3 and name O )
( segid "A" and resid 7 and name N ) $equil $lower $upper
assign ( segid "A" and resid 4 and name O )
( segid "A" and resid 8 and name N ) $equil $lower $upper
assign ( segid "A" and resid 5 and name O )
( segid "A" and resid 9 and name N ) $equil $lower $upper
assign ( segid "A" and resid 6 and name O )
( segid "A" and resid 10 and name N ) $equil $lower $upper
assign ( segid "A" and resid 7 and name O )
( segid "A" and resid 11 and name N ) $equil $lower $upper
assign ( segid "A" and resid 8 and name O )
( segid "A" and resid 12 and name N ) $equil $lower $upper
assign ( segid "A" and resid 9 and name O )
( segid "A" and resid 13 and name N ) $equil $lower $upper
assign ( segid "A" and resid 10 and name O )
( segid "A" and resid 14 and name N ) $equil $lower $upper
assign ( segid "A" and resid 11 and name O )
( segid "A" and resid 15 and name N ) $equil $lower $upper
assign ( segid "A" and resid 12 and name O )
( segid "A" and resid 16 and name N ) $equil $lower $upper
assign ( segid "A" and resid 13 and name O )
( segid "A" and resid 17 and name N ) $equil $lower $upper
assign ( segid "A" and resid 14 and name O )
( segid "A" and resid 18 and name N ) $equil $lower $upper
assign ( segid "A" and resid 16 and name O )
( segid "A" and resid 20 and name N ) $equil $lower $upper
assign ( segid "A" and resid 16 and name O )
( segid "A" and resid 21 and name N ) $equil $lower $upper
assign ( segid "A" and resid 24 and name O )
( segid "A" and resid 48 and name N ) $equil $lower $upper
assign ( segid "A" and resid 25 and name O )
( segid "A" and resid 123 and name N ) $equil $lower $upper
assign ( segid "A" and resid 27 and name O )
( segid "A" and resid 31 and name N ) $equil $lower $upper
assign ( segid "A" and resid 28 and name O )
( segid "A" and resid 32 and name N ) $equil $lower $upper
assign ( segid "A" and resid 29 and name O )
( segid "A" and resid 33 and name N ) $equil $lower $upper
assign ( segid "A" and resid 30 and name O )
( segid "A" and resid 34 and name N ) $equil $lower $upper
assign ( segid "A" and resid 31 and name O )
( segid "A" and resid 35 and name N ) $equil $lower $upper
assign ( segid "A" and resid 32 and name O )
( segid "A" and resid 36 and name N ) $equil $lower $upper
assign ( segid "A" and resid 32 and name O )
( segid "A" and resid 37 and name N ) $equil $lower $upper
assign ( segid "A" and resid 33 and name O )
( segid "A" and resid 114 and name N ) $equil $lower $upper
assign ( segid "A" and resid 45 and name O )
( segid "A" and resid 86 and name N ) $equil $lower $upper
assign ( segid "A" and resid 46 and name O )
( segid "A" and resid 26 and name N ) $equil $lower $upper
assign ( segid "A" and resid 47 and name O )
( segid "A" and resid 88 and name N ) $equil $lower $upper
assign ( segid "A" and resid 48 and name O )
( segid "A" and resid 24 and name N ) $equil $lower $upper
assign ( segid "A" and resid 49 and name O )
( segid "A" and resid 90 and name N ) $equil $lower $upper
assign ( segid "A" and resid 50 and name O )
( segid "A" and resid 53 and name N ) $equil $lower $upper
assign ( segid "A" and resid 53 and name O )
( segid "A" and resid 56 and name N ) $equil $lower $upper
assign ( segid "A" and resid 54 and name O )
( segid "A" and resid 58 and name N ) $equil $lower $upper
assign ( segid "A" and resid 55 and name O )
( segid "A" and resid 59 and name N ) $equil $lower $upper
assign ( segid "A" and resid 56 and name O )
( segid "A" and resid 60 and name N ) $equil $lower $upper
assign ( segid "A" and resid 57 and name O )
( segid "A" and resid 61 and name N ) $equil $lower $upper
assign ( segid "A" and resid 58 and name O )
( segid "A" and resid 62 and name N ) $equil $lower $upper
assign ( segid "A" and resid 59 and name O )
( segid "A" and resid 63 and name N ) $equil $lower $upper
assign ( segid "A" and resid 60 and name O )
( segid "A" and resid 64 and name N ) $equil $lower $upper
assign ( segid "A" and resid 61 and name O )
( segid "A" and resid 66 and name N ) $equil $lower $upper
assign ( segid "A" and resid 67 and name O )
( segid "A" and resid 79 and name N ) $equil $lower $upper
assign ( segid "A" and resid 70 and name O )
( segid "A" and resid 77 and name N ) $equil $lower $upper
assign ( segid "A" and resid 75 and name O )
( segid "A" and resid 72 and name N ) $equil $lower $upper
assign ( segid "A" and resid 76 and name O )
( segid "A" and resid 87 and name N ) $equil $lower $upper
assign ( segid "A" and resid 77 and name O )
( segid "A" and resid 69 and name N ) $equil $lower $upper
assign ( segid "A" and resid 78 and name O )
( segid "A" and resid 85 and name N ) $equil $lower $upper
assign ( segid "A" and resid 79 and name O )
( segid "A" and resid 67 and name N ) $equil $lower $upper
assign ( segid "A" and resid 80 and name O )
( segid "A" and resid 83 and name N ) $equil $lower $upper
assign ( segid "A" and resid 83 and name O )
( segid "A" and resid 80 and name N ) $equil $lower $upper
assign ( segid "A" and resid 84 and name O )
( segid "A" and resid 45 and name N ) $equil $lower $upper
assign ( segid "A" and resid 85 and name O )
( segid "A" and resid 78 and name N ) $equil $lower $upper
assign ( segid "A" and resid 86 and name O )
( segid "A" and resid 47 and name N ) $equil $lower $upper
assign ( segid "A" and resid 87 and name O )
( segid "A" and resid 76 and name N ) $equil $lower $upper
assign ( segid "A" and resid 88 and name O )
( segid "A" and resid 49 and name N ) $equil $lower $upper
assign ( segid "A" and resid 90 and name O )
( segid "A" and resid 51 and name N ) $equil $lower $upper
assign ( segid "A" and resid 91 and name O )
( segid "A" and resid 98 and name N ) $equil $lower $upper
assign ( segid "A" and resid 96 and name O )
( segid "A" and resid 93 and name N ) $equil $lower $upper
assign ( segid "A" and resid 98 and name O )
( segid "A" and resid 91 and name N ) $equil $lower $upper
assign ( segid "A" and resid 99 and name O )
( segid "A" and resid 102 and name N ) $equil $lower $upper
assign ( segid "A" and resid 106 and name O )
( segid "A" and resid 124 and name N ) $equil $lower $upper
assign ( segid "A" and resid 113 and name O )
( segid "A" and resid 120 and name N ) $equil $lower $upper
assign ( segid "A" and resid 118 and name O )
( segid "A" and resid 115 and name N ) $equil $lower $upper
assign ( segid "A" and resid 120 and name O )
( segid "A" and resid 113 and name N ) $equil $lower $upper
assign ( segid "A" and resid 121 and name O )
( segid "A" and resid 25 and name N ) $equil $lower $upper
assign ( segid "A" and resid 124 and name O )
( segid "A" and resid 128 and name N ) $equil $lower $upper
assign ( segid "A" and resid 125 and name O )
( segid "A" and resid 129 and name N ) $equil $lower $upper
assign ( segid "A" and resid 126 and name O )
( segid "A" and resid 130 and name N ) $equil $lower $upper
assign ( segid "A" and resid 131 and name O )
( segid "A" and resid 135 and name N ) $equil $lower $upper
assign ( segid "A" and resid 132 and name O )
( segid "A" and resid 136 and name N ) $equil $lower $upper
assign ( segid "A" and resid 135 and name O )
( segid "A" and resid 139 and name N ) $equil $lower $upper
assign ( segid "A" and resid 140 and name O )
( segid "A" and resid 143 and name N ) $equil $lower $upper
assign ( segid "A" and resid 145 and name O )
( segid "A" and resid 148 and name N ) $equil $lower $upper
assign ( segid "A" and resid 146 and name O )
( segid "A" and resid 150 and name N ) $equil $lower $upper
assign ( segid "A" and resid 147 and name O )
( segid "A" and resid 151 and name N ) $equil $lower $upper
assign ( segid "A" and resid 148 and name O )
( segid "A" and resid 152 and name N ) $equil $lower $upper
assign ( segid "A" and resid 149 and name O )
( segid "A" and resid 153 and name N ) $equil $lower $upper
assign ( segid "A" and resid 150 and name O )
( segid "A" and resid 154 and name N ) $equil $lower $upper
assign ( segid "A" and resid 151 and name O )
( segid "A" and resid 155 and name N ) $equil $lower $upper
assign ( segid "A" and resid 152 and name O )
( segid "A" and resid 156 and name N ) $equil $lower $upper
assign ( segid "A" and resid 153 and name O )
( segid "A" and resid 157 and name N ) $equil $lower $upper
assign ( segid "A" and resid 154 and name O )
( segid "A" and resid 158 and name N ) $equil $lower $upper
assign ( segid "A" and resid 155 and name O )
( segid "A" and resid 159 and name N ) $equil $lower $upper
assign ( segid "A" and resid 156 and name O )
( segid "A" and resid 160 and name N ) $equil $lower $upper
assign ( segid "A" and resid 160 and name O )
( segid "A" and resid 164 and name N ) $equil $lower $upper
assign ( segid "A" and resid 161 and name O )
( segid "A" and resid 165 and name N ) $equil $lower $upper
assign ( segid "A" and resid 162 and name O )
( segid "A" and resid 166 and name N ) $equil $lower $upper
assign ( segid "A" and resid 163 and name O )
( segid "A" and resid 167 and name N ) $equil $lower $upper
assign ( segid "A" and resid 164 and name O )
( segid "A" and resid 168 and name N ) $equil $lower $upper
assign ( segid "A" and resid 165 and name O )
( segid "A" and resid 169 and name N ) $equil $lower $upper
assign ( segid "A" and resid 166 and name O )
( segid "A" and resid 170 and name N ) $equil $lower $upper
assign ( segid "A" and resid 167 and name O )
( segid "A" and resid 171 and name N ) $equil $lower $upper
assign ( segid "A" and resid 168 and name O )
( segid "A" and resid 172 and name N ) $equil $lower $upper
assign ( segid "A" and resid 169 and name O )
( segid "A" and resid 173 and name N ) $equil $lower $upper
assign ( segid "A" and resid 170 and name O )
( segid "A" and resid 174 and name N ) $equil $lower $upper
assign ( segid "A" and resid 171 and name O )
( segid "A" and resid 175 and name N ) $equil $lower $upper
assign ( segid "A" and resid 172 and name O )
( segid "A" and resid 176 and name N ) $equil $lower $upper
end
flags include noe end
set echo=on message=on end
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