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
609318 5ij4 30030 cing 1-original 2 DYANA/DIANA distance general distance simple 

# Restraints file 2: zinc.lol
# ZAFF (Peters, JCTC 2010)
 18 CYS  SG    101 ZN   ZN      2.35
 21 CYS  SG    101 ZN   ZN      2.35
 39 CYS  SG    101 ZN   ZN      2.35
 42 HIS  ND1   101 ZN   ZN      2.17

 31 CYS  SG    201 ZN   ZN      2.35
 34 CYS  SG    201 ZN   ZN      2.35
 50 CYS  SG    201 ZN   ZN      2.35
 48 HIS  NE2   201 ZN   ZN      2.14

# tetrahedral constraints
 18 CYS  SG     21 CYS  SG      3.97
 18 CYS  SG     39 CYS  SG      3.97
 18 CYS  SG     42 HIS  ND1     3.55
 21 CYS  SG     39 CYS  SG      3.97
 21 CYS  SG     42 HIS  ND1     3.55
 39 CYS  SG     42 HIS  ND1     3.55

 31 CYS  SG     34 CYS  SG      4.00
 31 CYS  SG     50 CYS  SG      4.00           
 31 CYS  SG     48 HIS NE2      3.49
 34 CYS  SG     50 CYS  SG      4.00
 34 CYS  SG     48 HIS NE2      3.49
 50 CYS  SG     48 HIS NE2      3.49

# Zn-cordination bond angle constraints
 18 CYS  CB    101 ZN   ZN      3.27
 21 CYS  CB    101 ZN   ZN      3.27
 39 CYS  CB    101 ZN   ZN      3.27
 42 HIS  CG    101 ZN   ZN      3.30
 42 HIS  CE1   101 ZN   ZN      3.05

 31 CYS  CB    201 ZN   ZN      3.25
 34 CYS  CB    201 ZN   ZN      3.25
 50 CYS  CB    201 ZN   ZN      3.25
 48 HIS  CD2   201 ZN   ZN      3.20
 48 HIS  CE1   201 ZN   ZN      3.10

# Restraints file 3: zinc.upl
# ZAFF (Peters, JCTC 2010)
# ZN coordination, mean distance for upl
# Zn-S=2.33(+/-0.11),Zn-N=2.13(+/-0.12)
# ND1-Zn coordination, Zn-S=2.355, Zn-N1=2.176
# NE2-Zn coordination, Zn-S=2.353, Zn-N2=2.145
 18 CYS  SG    101 ZN   ZN      2.36
 21 CYS  SG    101 ZN   ZN      2.36
 39 CYS  SG    101 ZN   ZN      2.36
 42 HIS  ND1   101 ZN   ZN      2.18

 31 CYS  SG    201 ZN   ZN      2.35
 34 CYS  SG    201 ZN   ZN      2.35
 50 CYS  SG    201 ZN   ZN      2.35
 48 HIS  NE2   201 ZN   ZN      2.15

# tetrahedral constraints
# ND1-Zn coordination
# S-Zn-S=115.2 S-Zn-N=102.9 deg
# NE2-Zn coordination
# S-Zn-S=116.4 S-Zn-N=101.3 deg, 
 18 CYS  SG     21 CYS  SG      3.98
 18 CYS  SG     39 CYS  SG      3.98
 18 CYS  SG     42 HIS  ND1     3.55
 21 CYS  SG     39 CYS  SG      3.98
 21 CYS  SG     42 HIS  ND1     3.55
 39 CYS  SG     42 HIS  ND1     3.55

 31 CYS  SG     34 CYS  SG      4.00
 31 CYS  SG     50 CYS  SG      4.00           
 31 CYS  SG     48 HIS NE2      3.50
 34 CYS  SG     50 CYS  SG      4.00
 34 CYS  SG     48 HIS NE2      3.50
 50 CYS  SG     48 HIS NE2      3.50

# Zn-coordination bond angle constraints,
# C-S=1.81A, C-N=1.394A, CE1-N=1.335A (ZAFF.frcmod)
# ND1-Zn coordination, C-S-Zn=102.6 deg
# CG-N-Zn=134.0, CE1-N-Zn=118.8 deg
# NE2-Zn coordination, C-S-Zn=101.8 deg
# CD2-N-Zn=128.4, CE1-N-Zn=124.9 deg
 18 CYS  CB    101 ZN   ZN      3.27
 21 CYS  CB    101 ZN   ZN      3.27
 39 CYS  CB    101 ZN   ZN      3.27
 42 HIS  CG    101 ZN   ZN      3.30
 42 HIS  CE1   101 ZN   ZN      3.06

 31 CYS  CB    201 ZN   ZN      3.25
 34 CYS  CB    201 ZN   ZN      3.25
 50 CYS  CB    201 ZN   ZN      3.25
 48 HIS  CD2   201 ZN   ZN      3.21
 48 HIS  CE1   201 ZN   ZN      3.10

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