INCLUDE
SET SEQUENCE = 'BRB2'
SET MODEL = 'BRB2.ini' #initial model
SET ATOM_FILES_DIRECTORY = './'
SET STARTING_MODEL = 1
SET ENDING_MODEL = 50
SET MD_LEVEL = 'refine1'
SET RAND_SEED = -34871
CALL ROUTINE = 'loop'
#cluster the models
CALL ROUTINE = 'cluster', ID1 = STARTING_MODEL, ID2 = ENDING_MODEL
SUBROUTINE ROUTINE = 'select_atoms'
PICK_ATOMS SELECTION_SEGMENT = '66:' '72:', SELECTION_STATUS
= 'initialize'
PICK_ATOMS SELECTION_SEGMENT = '242:' '258:', SELECTION_STATUS
= 'add'
RETURN
END_SUBROUTINE
-----------------------
I got the following message in the log file:
TRANSFER RESIDUE NUMBERS AND CHAIN ID FROM MODEL2 TO MODEL:
(ALIGNMENT = model2(1st in aln), model(2nd in aln))
# ALGNMT CODE ATOM FILE
1 BRB2
2 BRB2
END OF TRANSFER OF RESIDUE NUMBERS
errdih__E> SIZE1*SIZE2 = 0 1 33 LYS
errdih__E> SIZE1*SIZE2 = 0 1 34 SER
errdih__E> SIZE1*SIZE2 = 0 1 35 SER
errdih__E> SIZE1*SIZE2 = 0 1 36 CYS
errdih__E> SIZE1*SIZE2 = 0 1 67 ASN
can you explain what this message mean and how is important for the
final models?
thanks a lot,
Paola
-- dott. Paola D'Alessio Universita' degli Studi di Salerno Dipartimento Scienze Farmaceutiche via Ponte Don Melillo, 84084 Fisciano (Sa), Italy tel.+39 089 962822; e-mail: