NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | type |
|
|
12057 |
1sh1   |
1049 | cing | 1-original | 2 | comment |
#
# NOTE FIXED DIHEDRALS FOR 13 ARG AND 28 ALA WERE IMPLEMENTED IN GROMOS
# AS REPULSIVE DISTANCE RESTRAINTS AND SO HAVE NO NORMAL FORCE CONSTANT.
#
#
# DISTANCE RESTRAINTS
#
# DISTANCE RESTRAINTS ARE GIVEN IN THE ORDER OF THE LOWEST
# NUMBERED RESIDUE IN THE RESTRAINT. EACH NEW RESIDUE COMMENCES
# BY A LINE GIVING THE RESIDUE NUMBER AND NAME (FORMAT (I2,1X,A3)).
# NEXT FOLLOWS A SERIES OF LINES CONTAINING ATOM NAME FOR FIRST
# ATOM IN RESTRAINT, RESIDUE NUMBER, NAME, AND ATOM NAME FOR
# SECOND ATOM IN RESTRAINT, UPPER DISTANCE LIMIT, AND A COMMENT
# FIELD STARTING WITH THE SIGN '#'.
# FORMAT IS (I2,1X,A4,4X,I2,1X,A3,2X,A4,2X,F5.1). COMMENTS ARE IN
# FREE FORMAT.
# THE FIRST LETTER IN THE ATOM NAME IS 'H' FOR HYDROGEN, 'C' FOR
# CARBON, 'M' FOR A METHYL GROUP PEUDOATOM, AND 'Q' FOR A METHYLENE
# GROUP PSEUDOATOM. PSEUDOATOMS FOR ISOPROPYL METHYL GROUPS BEGIN
# WITH 'QQ'. THE SUBSEQUENT LETTERS ARE THE LOCANT DESIGNATION
# ACCORDING TO IUPAC WITH 'A' FOR ALPHA, 'B' FOR BETA, ETC.
# BACKBONE NH PROTONS ARE TERMED 'HN'.
# THE DISTANCE LIMITS ARE GIVEN IN ANGSTROM.
#
# THE COMMENT FIELD CONTAINS (IN FREE FORMAT) THE FOLLOWING:
# THE SYMBOL '#'.
# THE INTERNAL REFERENCE NUMBER(S) USED IN OUR LABORATORY FOR
# THE NOE GIVING RISE TO THE RESTRAINT.
# THE INTENSITY OF THE NOE ('S' FOR STRONG, 'M' FOR MEDIUM,
# 'W' FOR WEAK, AND 'W-1', 'W-2', OR 'W-3' FOR WEAK INTENSITY
# REDUCED ONE, TWO OR THREE EXTRA LEVELS.
# NEXT FOLLOWS AN 'S' OR AN 'L' INDICATING WHETHER THE SHORT
# RANGE ('S') OR LONG RANGE ('L') SET OF DISTANCE LIMITS WAS
# WAS USED.
# FINALLY, 'SEQ' FOR SEQUENTIAL, 'I' FOR INTRARESIDUE OR 'LR'
# FOR LONG-RANGE INDICATES THE CLASSIFICATION OF THE RESTRAINT.
Contact the webmaster for help, if required. Wednesday, July 3, 2024 4:07:27 AM GMT (wattos1)