CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C C
C PROGRAM DEFINE_Structure (Version 2) C
C C
C A fortran program to determine the secondary and first level C
C supersecondary structure of a protein from alpha carbon atom C
C coordinates. C
C C
C Copyright (c) 1988, 1994 Yale University C
C C
C Authors: F.M. Richards and C.E.Kundrot C
C Version-2 Dennis Xu, Art Perlo C
C C
C Reference for Version 1: F.M.Richards and C.E.Kundrot Proteins C
C 3: 71,84 (1988) Identification of Structural Motifs from C
C Protein Coordinate Data: Secondary Structure and First-Level C
C Supersecondary Structure. C
C C
C The program DEFINE_Structure was developed in the Center for C
C Structural Biology at Yale University. Its use is subject to C
C the following conditions. C
C C
C a) Use of the program is restricted to the laboratory or C
C organization to which it has been supplied. The program may not C
C be sold nor may copies be distributed to third parties without C
C the express permission of Yale University. C
C C
C b) This program is provided on an "as is" basis. Yale in no C
C way warrants this program or its results. C
C C
C c) Yale is under no obligation to provide any services by C
C way of maintenance, update, or otherwise. However, if a cost C
C recovery fee has been collected, future updates, if any, will C
C be supplied free of charge. C
C C
C d) Reports or publications based on this program should C
C contain an acknowledgement in a form commonly used in academic C
C research. C
C C
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
MANUAL FOR RUNNING THE PROGRAM DEFINE_STRUCTURE
This program is written in VAX FORTRAN version 4.0, it is also
executable in UNIX/SGI systems.
This program produces a list of the secondary structure of a
protein and some relations between the secondary elements based solely
on the coordinates of the alpha carbon atoms. The principal procedure
uses difference distance matrices for evaluating the match of
interatomic distances in the protein to those from idealized secondary
structures. A large number of parameters reflecting the acceptable error
level in the distance matches may be set before run time in an auxiliary
input file. Once the secondary elements have been established, the axes of
helices and strands are calculated by reference to the original input
coordinates. The angles,separations and relative positions of these axial
line segments provide the first level of supersecondary structure.
INPUT
The program accepts as input atomic coordinate data in the format
of a Protein Data Bank file. Only data on the alpha carbon atoms (CA) are
retained. Other data in the file, if any, is disregarded in the present
version of the program. The PDB file must have residual numbered
consequently.
Also required are a number of input parameters which are read in
at run time from a file named CHECK.FIL. The contents of CHECK.FIL may be
altered easily between runs if necessary. A copy of this file with default
parameters is supplied with the program.
OUTPUT
The output of the program is in the form of five files
1) XXXX.HDR - Any material in the input file occurring before the
coordinate data, is echoed to this file, and may or
may not be printed as required.
2) XXXX.DAT - The principal data output from the program are located in
this file. The data is formatted to be output as hard
copy in easily legible and hopefully interpretable form.
In addition to the text data, if called for at run time,
the program will put into this file a formatted form of
the actual distance matrix (through PRDIST) and/or a
line printer form of the character matrix (through
PRDIS2). The latter contains the secondary and super
secondary output in 2D visual form. A more useful form
especially for larger proteins is provided in UGIM.IMP
(see below).
3) XXXX.SSS - The same data as in the .DAT file is output here but in a
form which should be easier to access and search in other
programs.
4) UGIM.IMP - This file is produced by the plotting program which uses the
UGSYS plotting package. A printer supported by that program
is required in order to use this file. A copy of the .EXE
file of the UGSYS package is supplied with the DEFINE_S
distribution. (NOT SUPPORTED IN THIS VERSION)
5) XXXXX.PS - The graphics output file which is a Post-Script file.
If the user wishes to use a plotting program other than Post-Script
then selected calls and subroutines in DEFINE_S will have to be changed. If
a hard copy graphical output is not desired or not possible, the calls to
MXMAP and related statements in the main program should be commented out
before compilation, as should calls to the subroutine MAPBOX in the
subroutine SUPERSS. The program may be run perfectly satisfactorily without
this graphical output. The line printer version obtained with PRDIS2 may be
used as an alternate, if less convenient, option.
*************************************************************************
*************************************************************************
PLEASE NOTE
The supersecondary structure estimates provided by this version of
the program should be treated as only rough approximations. The definitions
of the axes of the secondary elements is not as good as it should be.
Markedly improved procedures are being developed by Peter Kahn and will be
provided in later versions.
*************************************************************************
*************************************************************************
The main program in DEFINE_S calls the following subroutines
or functions:
Library Library Library Library
SSUTIL SECSTR AXISCHK SUPERSS MXMAP
------- ------- ------- ------- -------
CPUTIM CISPEP AXISCHK BSHEET MXMAP
DATE(SYS) AHELIX HAXIS LISTBSH UGXERR
TIME(SYS) SHARPTRN SAXIS SUPERSS
ASKFIL FIVETRN VDOTV RELATE
LOADCRD BSTRAND VXV MAPBOX
PRDIST LOOPS POINT CODE
PRDIS2 LIST2ND DET3R
C*********************************************************************
LOADCRD Reads in data from Protein Data Bank input file
CISPEP Checks the CA list for the short distance characteristic
of a cis peptide bond
AHELIX Searches CA file for match to the alpha helix distance
mask.
SHARPTRN Looks for 4 atom groups outside of the helical residues
that fit the distance mask for a sharp beta turn.
FIVETRN Looks for 5 atom groups that might be more gradual turn
than found in SHARPTRN.
BSTRAND Looks for fit to the mask for an extended beta strand in
the atoms in the CA list that are not helical or located
in '4' or '5' turns.
LIST2ND Provides output file of the secondary structure up to this
point based on an interpretation of the character matrix.
AXISCHK Reexamines the current list to see if helical or strand
segments should be put together as single curved units.
This is only an approximate solution to the curvature
problem at this time. Improved procedures are under
development. The helix and strand axes in terms of
position and direction are calculated in this subroutine.
BSHEET Looks for parallel or antiparallel strand pairs that are
within appropriate hydrogen bonding distance.
LOOPS Looks for possible omega loops as defined by Leszczynski
and Rose. The search is carried out over the whole
structure other than the helical segments. However, a loop
is not allowed to override any other feature in the
character matrix.
SUPERSS The relations between the axes of the secondary elements
are established and output in tabular and graphical form.
PRDIST Utility routine to print out the actual distance matrix
with a distance accuracy of 0.1A
PRDIS2 A utility to print out the character matrix in line printer
format.
UGXXXX Subroutines in the UGSYS plotting package
MXMAP Prepares graphical output of the character matrix using
the UGSYS plotting package. The graphs handle up to 250
residues per page. Larger proteins will be plotted on 3
pages. The current maximum size is 500 residues.
***************************************************************************
LINK
After compilation of the fortran program DEFINE_S.FOR, the program
should be linked as follows.
LINK DEFINE_S
***************************************************************************
CHECK.FIL (Or in this, the UNIX version, check.fil)
An auxiliary input file which contains the allowed errors
against which the distance differences are evaluated.
SAMPLE CHECK.FIL
1.0, CHKHA FOR AHELIX-alpha-max rms error
1.0, CHKH3 FOR AHELIX-310 -max rms error
1.0, CHKSTR FOR SHARPTRN -max rms error
1.0, CHKFIV FOR FIVETRN -max rms error
1.0, CHKTRN FOR BSTRAND -max rms error
10.0, CHKLP1 FOR LOOPS -max end-end dist
0.667, CHKLP2 FOR LOOPS -end-end/max dist
1.5, CHKSHT FOR BSHEET -max rms error
6.0, CHKSDT FOR BSHEET -max dist close pairs
10.0, CHKHSD FOR SUPERSS -max DMIN-helix/strand
10.0, CHKSHD FOR SUPERSS -max DMIN-strand/helix
15.0, CHKHHD FOR SUPERSS -max DMIN-helix-helix
15.0, SEPMAX FOR SUPERSS -max allowed atom sepn for inclusion
-1.0, SEPMIN FOR SUPERSS -min " " " " "
90.0, AXDMAX FOR SUPERSS -max allowed axis sepn for inclusion
0.0, AXDMIN FOR SUPERSS -min " " " " "
50.0, PT1MAX FOR SUPERSS -range of positions
-50.0, PT1MIN FOR SUPERSS - for Point 1 for inclusion
50.0, PT2MAX FOR SUPERSS -range of positions
-50.0, PT2MIN FOR SUPERSS - for Point 2 for inclusion
*********************************************************************
SAMPLE COMMAND FILE
******* NOTE: This file is for the VAX version and NOT the current
******* UNIX version
-------------------
$ !
$ ! Command File DEFINE_S.COM
$ !
$ ! @DEFINE_S XXXX where XXXX is the PDB file
$ ! idenfitcation symbol
$ ! For batch submission
$ ! SUBMIT/QUEUE=SYS$BATCH/NOTIFY/PARAMETER="XXXX" DEFINE_S
$ !
$ SET DEFAULT [RICHARDS.MASK]
$ !
$ ! Set up file names for input and output
$ !
$ PDBFIL :='P1'
$ INPDB =PDBFIL+".PDB"
$ OUTDAT=PDBFIL+".DAT"
$ OUTHDR=PDBFIL+".HDR"
$ OUTSSS=PDBFIL+".SSS"
$ !
$ ! open and write file for data input to program MASK
$ !
$ OPEN/WRITE FTMP [RICHARDS.MASK]FILE.DAT
$ WRITE FTMP INPDB ! PDB file for primary input
$ WRITE FTMP OUTDAT ! Data output file for printing
$ WRITE FTMP OUTHDR ! PDB header notes for printing
$ WRITE FTMP OUTSSS ! Data output file for storage
$ WRITE FTMP "N" ! Print distance matrix ?
$ WRITE FTMP "N" ! Print character matrix ?
$ WRITE FTMP "Y" ! Print SS structure ?
$ WRITE FTMP "Y" ! Print helix-helix boxes ?
$ WRITE FTMP "Y" ! Print hlx-str & str-hlx boxes ?
$ WRITE FTMP "Y" ! Print strand-strand boxes ?
$ WRITE FTMP INP.PS ! Post-Script output file
$ CLOSE FTMP
$ DEFINE/USER_MODE SYS$INPUT FILE.DAT
$ RUN MASK
$ DEFINE/USER_MODE SYS$INPUT SYS$COMMAND
$ IMPRINT/LANDSCAPE/TWO_UP/DELETE 'OUTDAT'
$ IMPRINT/LANDSCAPE/TWO_UP/DELETE 'OUTHDR'
$ IMPRINT/DELETE SYS$SCRATCH:UGIM.IMP
***********************************************************************
SAMPLE OUTPUT FROM XXXX.HDR
************************************************************
********** Protein Data Bank Header File **********
********** Printed on: 17-JUN-88 17:25:23**********
************************************************************
HEADER ELECTRON TRANSPORT (CU BINDING PROTEIN) 15-SEP-80 1PCY 1PCY 3
COMPND PLASTOCYANIN (CU ++, $P*H 6.0) 1PCYE 1
SOURCE POPLAR (POPULUS NIGRA VARIANT ITALICA) LEAVES 1PCY 5
AUTHOR J.M.GUSS,H.C.FREEMAN 1PCY 6
REVDAT 6 17-JUL-84 1PCYE 1 COMPND 1PCYE 2
REVDAT 5 27-OCT-83 1PCYD 1 JRNL 1PCYD 1
REVDAT 4 30-SEP-83 1PCYC 1 REVDAT 1PCYC 1
REVDAT 3 07-MAR-83 1PCYB 2 CONECT 1PCYC 2
REVDAT 2 05-NOV-80 1PCYA 3 SCALE 1PCYC 3
REVDAT 1 21-OCT-80 1PCY 0 1PCYC 4
JRNL AUTH J.M.GUSS,H.C.FREEMAN 1PCYD 2
JRNL TITL STRUCTURE OF OXIDIZED POPLAR PLASTOCYANIN AT 1.6 1PCYD 3
JRNL TITL 2 ANGSTROMS RESOLUTION 1PCYD 4
JRNL REF J.MOL.BIOL. V. 169 521 1983 1PCYD 5
JRNL REFN ASTM JMOBAK UK ISSN 0022-2836 070 1PCYD 6
REMARK 1 1PCY 7
REMARK 1 REFERENCE 1 1PCY 8
REMARK 1 AUTH P.M.COLMAN,H.C.FREEMAN,J.M.GUSS,M.MURATA, 1PCY 9
REMARK 1 AUTH 2 V.A.NORRIS,J.A.M.RAMSHAW,M.P.VENKATAPPA 1PCY 10
REMARK 1 TITL X-RAY CRYSTAL STRUCTURE ANALYSIS OF PLASTOCYANIN 1PCY 11
REMARK 1 TITL 2 AT 2.7 ANGSTROMS RESOLUTION 1PCY 12
REMARK 1 REF NATURE V. 272 319 1978 1PCY 13
REMARK 1 REFN ASTM NATUAS UK ISSN 0028-0836 006 1PCY 14
REMARK 1 REFERENCE 2 1PCY 15
REMARK 1 AUTH G.V.CHAPMAN,P.M.COLMAN,H.C.FREEMAN,J.M.GUSS, 1PCY 16
REMARK 1 AUTH 2 M.MURATA,V.A.NORRIS,J.A.M.RAMSHAW,M.P.VENKATAPPA 1PCY 17
REMARK 1 TITL PRELIMINARY CRYSTALLOGRAPHIC DATA FOR A 1PCY 18
REMARK 1 TITL 2 COPPER-CONTAINING PROTEIN, PLASTOCYANIN 1PCY 19
REMARK 1 REF J.MOL.BIOL. V. 110 187 1977 1PCY 20
REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 070 1PCY 21
REMARK 2 1PCY 22
REMARK 2 RESOLUTION. 1.6 ANGSTROMS. 1PCY 23
REMARK 3 1PCY 24
REMARK 3 REFINEMENT. THE REFINEMENT WAS DONE IN SEVERAL STAGES. 1PCY 25
REMARK 3 INITIAL CYCLES WERE CARRIED OUT USING DIAMOND*S REAL SPACE 1PCY 26
REMARK 3 REFINEMENT. THIS WAS THEN FOLLOWED BY SEVERAL CYCLES OF 1PCY 27
REMARK 3 FREE ATOM LEAST-SQUARES WITH FAST-FOURIER TRANSFORM USING 1PCY 28
REMARK 3 THE METHOD AS DESCRIBED BY AGARWAL AND ISAACS (AGARWAL, 1PCY 29
REMARK 3 ISAACS (1978) ACTA CRYST. V. 34, P. 782). FINALLY BY USE 1PCY 30
REMARK 3 OF THE HENDRICKSON-KONNERT RESTRAINED LEAST-SQUARES 1PCY 31
REMARK 3 REFINEMENT PROGRAM, THE R-FACTOR WAS REDUCED TO 0.17 FOR 1PCY 32
REMARK 3 DATA BETWEEN 1.6 AND 7.0 ANGSTROMS USING REFLECTIONS WITH 1PCY 33
REMARK 3 INTENSITIES GREATER THAN OR EQUAL TO TWO SIGMA (I). 1PCY 34
REMARK 4 1PCY 35
REMARK 4 THESE COORDINATES ARE FOR THE OXIDIZED (CU ++) PROTEIN AT 1PCY 36
REMARK 4 PH 6.0. 1PCY 37
REMARK 5 1PCY 38
REMARK 5 THE NINE-STRANDED SHEET DESCRIBED BELOW IS ACTUALLY AN 1PCY 39
REMARK 5 EIGHT-STRANDED BETA BARREL. THIS IS DENOTED BY THE FIRST 1PCY 40
REMARK 5 STRAND RECURRING AS THE LAST STRAND. STRAND 8 IS ADJACENT 1PCY 41
REMARK 5 TO STRAND 9 (STRAND 1) BUT THERE ARE NO INTERSTRAND 1PCY 42
REMARK 5 H-BONDS. THE STRANDS OF THE BETA-BARREL NUMBERED 1, 2, 3, 1PCY 43
REMARK 5 4, 5, 6, 7, 8 AND 9 CORRESPOND TO THE STRANDS 5, 4, 7, 8, 1PCY 44
REMARK 5 2, 1, 3, 6 AND 5 AS USED BY THE AUTHORS IN REFERENCE 1 1PCY 45
REMARK 5 ABOVE. 1PCY 46
REMARK 6 1PCYA 1
REMARK 6 CORRECTION. FIX (1,1) ELEMENT OF SCALE MATRIX. 05-NOV-80. 1PCYA 2
REMARK 7 1PCYB 1
REMARK 7 CORRECTION PUT CONECT RECORDS IN ASCENDING ORDER. 1PCYB 2
REMARK 7 07-MAR-83. 1PCYB 3
REMARK 8 1PCYC 5
REMARK 8 CORRECTION. INSERT REVDAT RECORDS. 30-SEP-83. 1PCYC 6
REMARK 9 1PCYD 7
REMARK 9 CORRECTION. INSERT JRNL REFERENCE. 27-OCT-83. 1PCYD 8
REMARK 10 1PCYE 3
REMARK 10 CORRECTION. ADD INFORMATION TO COMPND RECORD. 17-JUL-84. 1PCYE 4
SEQRES 1 99 ILE ASP VAL LEU LEU GLY ALA ASP ASP GLY SER LEU ALA 1PCY 47
SEQRES 2 99 PHE VAL PRO SER GLU PHE SER ILE SER PRO GLY GLU LYS 1PCY 48
SEQRES 3 99 ILE VAL PHE LYS ASN ASN ALA GLY PHE PRO HIS ASN ILE 1PCY 49
SEQRES 4 99 VAL PHE ASP GLU ASP SER ILE PRO SER GLY VAL ASP ALA 1PCY 50
SEQRES 5 99 SER LYS ILE SER MET SER GLU GLU ASP LEU LEU ASN ALA 1PCY 51
SEQRES 6 99 LYS GLY GLU THR PHE GLU VAL ALA LEU SER ASN LYS GLY 1PCY 52
SEQRES 7 99 GLU TYR SER PHE TYR CYS SER PRO HIS GLN GLY ALA GLY 1PCY 53
SEQRES 8 99 MET VAL GLY LYS VAL THR VAL ASN 1PCY 54
FTNOTE 1 1PCY 55
FTNOTE 1 RESIDUES 16 AND 36 ARE CIS-PROLINES. 1PCY 56
HET CU 1 1 COPPER ION (CU ++) 1PCY 57
FORMUL 2 CU CU1 ++ 1PCY 58
FORMUL 3 HOH *44(H2 O1) 1PCY 59
HELIX 1 A ALA 52 SER 56 1 ONLY TURN OF HELIX IN MOLCULE 1PCY 60
SHEET 1 S 9 MET 57 LEU 63 0 1PCY 61
SHEET 2 S 9 HIS 37 SER 45 -1 N HIS 37 O LEU 63 1PCY 62
SHEET 3 S 9 GLY 78 HIS 87 -1 N TYR 83 O VAL 40 1PCY 63
SHEET 4 S 9 MET 92 ASN 99 -1 O MET 92 N CYS 84 1PCY 64
SHEET 5 S 9 SER 11 ILE 21 1 O SER 17 N LYS 95 1PCY 65
SHEET 6 S 9 ILE 1 ALA 7 -1 N LEU 4 O VAL 15 1PCY 66
SHEET 7 S 9 LYS 26 ALA 33 1 O LYS 26 N ILE 1 1PCY 67
SHEET 8 S 9 GLY 67 LEU 74 -1 O GLU 68 N ASN 31 1PCY 68
SHEET 9 S 9 MET 57 LEU 63 -1 1PCY 69
TURN 1 T1 ALA 7 GLY 10 1PCY 70
TURN 2 T2 PHE 14 SER 17 CIS-PRO AT 16 1PCY 71
TURN 3 T3 SER 22 GLU 25 NO H-BOND (OPEN TURN) 1PCY 72
TURN 4 T4 ASP 42 SER 45 1PCY 73
TURN 5 T5 PRO 47 VAL 50 1PCY 74
TURN 6 T6 SER 58 ASP 61 NO H-BOND (OPEN TURN) 1PCY 75
TURN 7 T7 ALA 65 GLU 68 1PCY 76
TURN 8 T8 CYS 84 HIS 87 NO H-BOND (OPEN TURN) 1PCY 77
TURN 9 T9 GLN 88 GLY 91 1PCY 78
CRYST1 29.610 46.860 57.600 90.00 90.00 90.00 P 21 21 21 4 1PCY 79
ORIGX1 .033772 0.000000 0.000000 0.00000 1PCY 80
ORIGX2 0.000000 .021340 0.000000 0.00000 1PCY 81
ORIGX3 0.000000 0.000000 .017361 0.00000 1PCY 82
SCALE1 .033772 0.000000 0.000000 0.00000 1PCYA 3
SCALE2 0.000000 .021340 0.000000 0.00000 1PCY 84
SCALE3 0.000000 0.000000 .017361 0.00000 1PCY 85
******************************************************************************
SAMPLE OUTPUT FROM XXXX.DAT
--------------------------------------------------
RUN : 17-JUN-88 17:25:23
--------------------------------------------------
TITLE : PROGRAM DEFINE_STRUCTURE
REMARK: Structure determination from alpha carbon coordinates
--------------------------------------------------
PARAM : **CHECK DISTANCES** (FROM CHECK.FIL)
PARAM : HA = 1.000 rms limit for fit to ahelix mask
PARAM : H3 = 1.000 rms limit for fit to H310 mask
PARAM : TRN = 1.000 rms limit for fit to TRN mask
PARAM : FIV = 1.000 rms limit for fit to FIV mask
PARAM : STR = 1.000 rms limit for fit to STRAND mask
PARAM : LP1 = 10.000 max end to end distance for loop
PARAM : LP2 = 0.667 fraction of max loop dimension
PARAM ; SHT = 1.500
PARAM : SDT = 6.000
PARAM : HSD = 10.000
PARAM : SHD = 10.000
PARAM : HHD = 15.000
PARAM : SEPMAX = 15.000
PARAM : SEPMIN = -1.000
PARAM : AXDMAX = 90.000
PARAM : AXDMIN = 0.000
PARAM : PT1MAX = 50.000
PARAM : PT1MIN =-50.000
PARAM : PT2MAX = 50.000
PARAM : PT2MIN =-50.000
--------------------------------------------------
INFIL : INPUT FILE NAME IS : 1PCY.PDB
OUTFIL: DATA OUTPUT FILE NAME IS : 1PCY.DAT
OUTFIL: FINAL STRUCTURE FILE NAME IS : 1PCY.SSS
--------------------------------------------------
ATOMS : TOTAL NUMBER OF PROTEIN ATOMS
ATOMS : IN INPUT LIST IS: 738
ATOMS : NUMBER OF C ALPHA ATOMS IS: 99
--------------------------------------------------
PRIMRY: CIS PEPTIDE BOND BETWEEN ATOMS 15 - 16
PRIMRY: CIS PEPTIDE BOND BETWEEN ATOMS 35 - 36
---------------------------------------------------
1
---------------------------------------------------
SECND : FIRST PASS - STRAIGHT SEGMENTS ONLY
SECND : SEQUENCE SEQUENCE SEGMENT SECONDARY
SECND : START END LENGTH STRUCTURE
SECND : 1 6 6 B
SECND : 7 10 4 T
SECND : 11 12 2 ?
SECND : 13 17 5 5
SECND : 17 21 5 B
SECND : 21 25 5 5
SECND : 25 31 7 B
SECND : 31 35 5 5
SECND : 36 42 7 B
SECND : 42 45 4 T
SECND : 46 50 5 5
SECND : 51 56 6 @
SECND : 57 61 5 5
SECND : 61 64 4 B
SECND : 64 68 5 5
SECND : 68 76 9 B
SECND : 76 79 4 B
SECND : 79 84 6 B
SECND : 84 87 4 T
SECND : 87 90 4 T
SECND : 91 99 9 B
SECND : TOTAL NUMBER OF RESIDUES IN:
SECND : HELICES : 6
SECND : STRANDS : 57
SECND : TURNS : 46
SECND : UNCLASSIFIED : 2
SECND : DOUBLE COUNTS: -12
---------------------------------------------------
1
---------------------------------------------------
SECND : SECOND PASS - CHECKED FOR CURVED SEGMENTS
SECND : SEQUENCE SEQUENCE SEGMENT SECONDARY MEAN_ANGLE
SECND : START END LENGTH STRUCTURE WITH_AXIS
SECND : 1 6 6 B 6.
SECND : 7 10 4 T 0.
SECND : 11 12 2 ? 0.
SECND : 13 17 5 5 0.
SECND : 17 21 5 B 19.
SECND : 21 25 5 5 0.
SECND : 25 31 7 B 5.
SECND : 31 35 5 5 0.
SECND : 36 42 7 B 21.
SECND : 42 45 4 T 0.
SECND : 46 50 5 5 0.
SECND : 51 56 6 @ 25.
SECND : 57 61 5 5 0.
SECND : 61 64 4 B 0.
SECND : 64 68 5 5 0.
SECND : 68 77 10 B 23.
SECND : 78 78 1 ? 0.
SECND : 79 84 6 B 9.
SECND : 84 87 4 T 0.
SECND : 87 90 4 T 0.
SECND : 91 99 9 B 9.
SECND : TOTAL NUMBER OF RESIDUES IN:
SECND : HELICES : 6
SECND : STRANDS : 54
SECND : TURNS : 46
SECND : UNCLASSIFIED : 3
SECND : DOUBLE COUNTS: -10
SECND : PAIRS ACCEPTED, ALL OR PART, AS SINGLE SEGMENTS
SECND : RMS VALUE OF
SECND : TYPE SEGMENT 1 SEGMENT 2 MATRIX ELEMENTS
SECND : B 68 - 76 76 - 79 23.
SECND : PAIRS REJECTED AS SINGLE SEGMENTS
SECND : RMS VALUE OF
SECND : TYPE SEGMENT 1 SEGMENT 2 MATRIX ELEMENTS
SECND : NONE
SECND : HELIX DIMENSIONS
SECND : MEAN SEGMENT__ANGLES
SECND : NO. HELIX LENGTH RADIUS REPEAT RMS MAX
SECND : 1 51 - 56 8.2 2.464 1.648 24.7 29.0
SECND : STRAND DIMENSIONS
SECND : MEAN SEGMENT__ANGLES
SECND : NO. STRAND LENGTH RADIUS REPEAT RMS MAX
SECND : 1 1 - 6 16.0 1.003 3.192 6.4 8.0
SECND : 2 17 - 21 13.7 0.790 3.428 19.0 19.0
SECND : 3 25 - 31 19.0 0.991 3.175 5.4 9.0
SECND : 4 36 - 42 20.1 0.844 3.345 21.3 34.0
SECND : 5 61 - 64 9.4 0.979 3.148 24.7 29.0
SECND : 6 68 - 77 29.4 0.913 3.269 22.6 45.0
SECND : 7 79 - 84 16.9 0.819 3.389 9.3 13.0
SECND : 8 91 - 99 26.6 0.942 3.320 8.5 15.0
---------------------------------------------------
---------------------------------------------------
SECND : POSSIBLE OMEGA LOOPS
SECND : FIRST LAST
SECND : RESIDUE RESIDUE LENGTH
SECND : 6 12 7
SECND : 6 13 8
SECND : 6 14 9
SECND : 6 15 10
SECND : 7 13 7
SECND : 7 14 8
SECND : 7 15 9
SECND : 7 16 10
SECND : 63 68 6
---------------------------------------------------
1
SSS : ADJACENT PAIRS IN SHEETS
SSS : FIRST ADJACENT
SSS : RESIDUE RESIDUES
SSS : 1 27 0 0 0 0
SSS : 2 28 0 0 0 0
SSS : 3 29 0 0 0 0
SSS : 4 29 30 0 0 0
SSS : 5 30 31 0 0 0
--------------------------------------------------------
SSS : 17 94 0 0 0 0
SSS : 18 94 95 96 0 0
SSS : 19 96 0 0 0 0
SSS : 20 96 97 0 0 0
--------------------------------------------------------
SSS : 25 73 0 0 0 0
SSS : 26 72 73 0 0 0
SSS : 27 71 72 0 0 0
SSS : 28 70 71 0 0 0
SSS : 29 69 70 0 0 0
SSS : 30 69 0 0 0 0
--------------------------------------------------------
SSS : 36 62 63 64 0 0
SSS : 37 62 63 0 0 0
SSS : 38 62 84 0 0 0
SSS : 39 83 84 0 0 0
SSS : 40 82 83 0 0 0
SSS : 41 81 82 0 0 0
--------------------------------------------------------
SSS : 79 96 97 0 0 0
SSS : 80 95 96 0 0 0
SSS : 81 94 95 0 0 0
SSS : 82 93 94 95 0 0
SSS : 83 93 0 0 0 0
--------------------------------------------------------
SSS : HELIX-HELIX ORIENTATIONS
SSS : FRACTIONAL DISTANCE
SSS : FROM N TERM. POINT
SSS : MIN ATOMS AT H1-H2 AXIAL TO MIN SEPN. POINT
SSS : HELIX 1 HELIX 2 DIST MIN DIST ANGLE SEPN. HELIX 1 HELIX 2
SSS : STRAND-HELIX ORIENTATIONS
SSS : FRACTIONAL DISTANCE
SSS : FROM N TERM. POINT
SSS : MIN ATOMS AT S1-H2 AXIAL TO MIN SEPN. POINT
SSS : STRND 1 HELIX 2 DIST MIN DIST ANGLE SEPN. STRND 1 HELIX 2
SSS : 36- 42 51- 56 4.9 40 56 154. 7.3 1.3 -0.7
SSS : HELIX-STRAND ORIENTATIONS
SSS : FRACTIONAL DISTANCE
SSS : FROM N TERM. POINT
SSS : MIN ATOMS AT H1-S2 AXIAL TO MIN SEPN. POINT
SSS : HELIX 1 STRND 2 DIST MIN DIST ANGLE SEPN. HELIX 1 STRND 2
SSS : 51- 56 61- 64 9.8 56 61 26. 9.9 1.5 0.0
SSS : 51- 56 68- 77 6.1 55 72 148. 5.1 2.3 0.1
SSS : 51- 56 79- 84 8.7 56 82 -56. 12.0 0.5 0.4
SSS : ANGLES FOR STRAND-STRAND PAIRS
SSS : FRACTIONAL DISTANCE
SSS : FROM N TERM. POINT
SSS : MIN ATOMS AT A1-A2 AXIAL TO MIN SEPN. POINT
SSS : STRND 1 STRND 2 DIST MIN DIST ANGLE SEPN. STRND 1 STRND 2
SSS : 1- 6 17- 21 7.8 3 17 -166. 9.6 -0.2 0.9
SSS : 1- 6 25- 31 4.8 3 29 -25. 4.7 0.4 0.6
SSS : 1- 6 36- 42 6.9 5 37 120. 7.3 1.1 0.0
SSS : 1- 6 61- 64 9.6 5 63 -86. 10.1 1.0 1.1
SSS : 1- 6 68- 77 9.2 5 69 124. 8.4 0.4 0.3
SSS : 1- 6 79- 84 8.9 5 84 -33. 7.5 1.7 1.7
SSS : 1- 6 91- 99 8.5 6 92 -168. 4.8 3.4 -1.3
SSS : 17- 21 25- 31 6.4 21 25 156. 4.1 2.3 -0.9
SSS : 17- 21 36- 42 11.8 17 39 -57. 13.4 0.0 0.7
SSS : 17- 21 68- 77 8.6 21 74 -56. 9.3 1.0 0.8
SSS : 17- 21 79- 84 9.0 20 79 144. 9.3 0.4 0.3
SSS : 17- 21 91- 99 4.5 17 94 -11. 4.7 0.9 0.9
SSS : 25- 31 36- 42 7.1 31 37 145. 3.0 1.6 -0.4
SSS : 25- 31 61- 64 6.7 31 63 -63. 3.7 1.3 1.4
SSS : 25- 31 68- 77 4.4 26 73 148. 3.8 0.6 0.3
SSS : 25- 31 79- 84 11.2 29 84 -14. 11.6 1.9 2.2
SSS : 25- 31 91- 99 9.1 25 98 166. 3.0 -1.9 2.2
SSS : 36- 42 61- 64 4.3 36 64 143. 3.9 -0.1 1.0
SSS : 36- 42 68- 77 8.0 39 70 11. 9.5 -0.4 -0.3
SSS : 36- 42 79- 84 4.2 41 82 149. 3.6 0.6 0.9
SSS : 36- 42 91- 99 9.1 39 93 -49. 8.3 0.7 0.3
SSS : 61- 64 68- 77 6.1 63 68 -133. 5.1 1.5 -0.2
SSS : 61- 64 79- 84 9.5 62 84 -66. 9.3 0.3 1.3
SSS : 61- 64 91- 99 14.4 62 92 106. 15.7 0.4 0.1
SSS : 68- 77 79- 84 7.1 77 79 155. 5.0 1.2 -0.7
SSS : 68- 77 91- 99 4.6 77 98 -47. 5.6 0.8 0.9
SSS : 79- 84 91- 99 4.1 83 93 155. 4.3 0.4 0.5
RUN TIMES IN SECONDS
TLOAD = 1.25 THRU LOADCRD
T2A = 0.03 THRU LIST2ND
T3A = 0.08 THRU AXISCHK
T4A = 0.07 THRU LISTBSH
T5A = 0.11 THRU SUPERSS
TDISP = 0.56 THRU ALL DISPLAYS
***********************************************************************
SAMPLE OUTPUT FROM XXXX.SSS
REMARK 1PCY.SSS
REMARK FORMATS FOR THE FOLLOWING LISTS
REMARK REMARK = (A8,A60) from MASK
REMARK NCAATS = (A6,I5) from MASK
REMARK CISPEP = RES1,RES2 (A6,2I5) from LIST2ND in SECSTR
REMARK ELEMNT = SYMBOL,HP(X,1),APT(X,1),IS,IEE
(A6,1X,A1,6F10.3,2I5) from AXISCHK
REMARK SECND = IFIRST,ILAST,LENGTH,SYMBOL,CURV
(A6,3I5,A1,F5.0) from AXISCHK
REMARK DIMENH = I,IHSTRT,IHEND,ALEN,HRAD,HDIST,HTHA,HTHMAX
REMARK DIMENS = I,ISSTRT,ISEND,SLEN,SRAD,SDIST,STHA,STHMAX
both = (A6,3I5,F6.1,2F6.3,2F6.1) from AXISCHK
REMARK PAIRS = ATOM1, ADJACENT ATOMS (A6,6I5)
from LISTBSH in SUPERSS
REMARK HLXHLX = IS,IE,JS,JE,DMIN,IM,JM,ANGL,D6,D1,D2
(A6,4I5,F6.1,2I5,4F6.0) from SUPERSS
REMARK STRHLX same format as HLXHLX
REMARK HLXSTR same format as HLXHLX
REMARK STRSTR same format as HLXHLX
NCAATS 99
CISPEP 15 16
CISPEP 35 36
ELEMNT B -2.153 21.179 27.340 2.608 35.581 22.383 1 6
ELEMNT B 8.594 28.934 30.598 5.532 15.619 31.737 17 21
ELEMNT B 1.027 13.728 24.574 -1.595 31.748 18.989 25 31
ELEMNT B 2.663 35.677 14.684 16.246 21.636 19.271 36 42
ELEMNT @ 15.084 16.289 13.592 7.425 19.266 12.956 51 56
ELEMNT B 6.989 29.518 9.634 -0.710 33.903 12.903 61 64
ELEMNT B -4.381 28.057 14.338 21.536 11.103 32.253 68 79
ELEMNT B -4.040 28.732 14.657 14.098 8.786 26.444 68 77
ELEMNT B 15.006 17.582 27.095 11.111 31.809 18.759 79 84
ELEMNT B 11.945 37.030 23.534 9.062 11.456 30.091 91 99
SECND 1 6 6B 6.
SECND 7 10 4T 0.
SECND 11 12 2? 0.
SECND 13 17 55 0.
SECND 17 21 5B 19.
SECND 21 25 55 0.
SECND 25 31 7B 5.
SECND 31 35 55 0.
SECND 36 42 7B 21.
SECND 42 45 4T 0.
SECND 46 50 55 0.
SECND 51 56 6@ 25.
SECND 57 61 55 0.
SECND 61 64 4B 0.
SECND 64 68 55 0.
SECND 68 77 10B 23.
SECND 78 78 1? 0.
SECND 79 84 6B 9.
SECND 84 87 4T 0.
SECND 87 90 4T 0.
SECND 91 99 9B 9.
DIMENH 1 51 56 8.2 2.464 1.648 24.7 29.0
DIMENS 1 1 6 16.0 1.003 3.192 6.4 8.0
DIMENS 2 17 21 13.7 0.790 3.428 19.0 19.0
DIMENS 3 25 31 19.0 0.991 3.175 5.4 9.0
DIMENS 4 36 42 20.1 0.844 3.345 21.3 34.0
DIMENS 5 61 64 9.4 0.979 3.148 24.7 29.0
DIMENS 6 68 77 29.4 0.913 3.269 22.6 45.0
DIMENS 7 79 84 16.9 0.819 3.389 9.3 13.0
DIMENS 8 91 99 26.6 0.942 3.320 8.5 15.0
LOOPS 6 12 7
LOOPS 6 13 8
LOOPS 6 14 9
LOOPS 6 15 10
LOOPS 7 13 7
LOOPS 7 14 8
LOOPS 7 15 9
LOOPS 7 16 10
LOOPS 63 68 6
PAIRS 1 27 0 0 0 0
PAIRS 2 28 0 0 0 0
PAIRS 3 29 0 0 0 0
PAIRS 4 29 30 0 0 0
PAIRS 5 30 31 0 0 0
PAIRS 17 94 0 0 0 0
PAIRS 18 94 95 96 0 0
PAIRS 19 96 0 0 0 0
PAIRS 20 96 97 0 0 0
PAIRS 25 73 0 0 0 0
PAIRS 26 72 73 0 0 0
PAIRS 27 71 72 0 0 0
PAIRS 28 70 71 0 0 0
PAIRS 29 69 70 0 0 0
PAIRS 30 69 0 0 0 0
PAIRS 36 62 63 64 0 0
PAIRS 37 62 63 0 0 0
PAIRS 38 62 84 0 0 0
PAIRS 39 83 84 0 0 0
PAIRS 40 82 83 0 0 0
PAIRS 41 81 82 0 0 0
PAIRS 79 96 97 0 0 0
PAIRS 80 95 96 0 0 0
PAIRS 81 94 95 0 0 0
PAIRS 82 93 94 95 0 0
PAIRS 83 93 0 0 0 0
STRHLX 36 42 51 56 4.9 40 56 154. 7.3 1.3 -0.7
HLXSTR 51 56 61 64 9.8 56 61 26. 9.9 1.5 0.0
HLXSTR 51 56 68 77 6.1 55 72 148. 5.1 2.3 0.1
HLXSTR 51 56 79 84 8.7 56 82 -56. 12.0 0.5 0.4
STRSTR 1 6 17 21 7.8 3 17 -166. 9.6 -0.2 0.9
STRSTR 1 6 25 31 4.8 3 29 -25. 4.7 0.4 0.6
STRSTR 1 6 36 42 6.9 5 37 120. 7.3 1.1 0.0
STRSTR 1 6 61 64 9.6 5 63 -86. 10.1 1.0 1.1
STRSTR 1 6 68 77 9.2 5 69 124. 8.4 0.4 0.3
STRSTR 1 6 79 84 8.9 5 84 -33. 7.5 1.7 1.7
STRSTR 1 6 91 99 8.5 6 92 -168. 4.8 3.4 -1.3
STRSTR 17 21 25 31 6.4 21 25 156. 4.1 2.3 -0.9
STRSTR 17 21 36 42 11.8 17 39 -57. 13.4 0.0 0.7
STRSTR 17 21 68 77 8.6 21 74 -56. 9.3 1.0 0.8
STRSTR 17 21 79 84 9.0 20 79 144. 9.3 0.4 0.3
STRSTR 17 21 91 99 4.5 17 94 -11. 4.7 0.9 0.9
STRSTR 25 31 36 42 7.1 31 37 145. 3.0 1.6 -0.4
STRSTR 25 31 61 64 6.7 31 63 -63. 3.7 1.3 1.4
STRSTR 25 31 68 77 4.4 26 73 148. 3.8 0.6 0.3
STRSTR 25 31 79 84 11.2 29 84 -14. 11.6 1.9 2.2
STRSTR 25 31 91 99 9.1 25 98 166. 3.0 -1.9 2.2
STRSTR 36 42 61 64 4.3 36 64 143. 3.9 -0.1 1.0
STRSTR 36 42 68 77 8.0 39 70 11. 9.5 -0.4 -0.3
STRSTR 36 42 79 84 4.2 41 82 149. 3.6 0.6 0.9
STRSTR 36 42 91 99 9.1 39 93 -49. 8.3 0.7 0.3
STRSTR 61 64 68 77 6.1 63 68 -133. 5.1 1.5 -0.2
STRSTR 61 64 79 84 9.5 62 84 -66. 9.3 0.3 1.3
STRSTR 61 64 91 99 14.4 62 92 106. 15.7 0.4 0.1
STRSTR 68 77 79 84 7.1 77 79 155. 5.0 1.2 -0.7
STRSTR 68 77 91 99 4.6 77 98 -47. 5.6 0.8 0.9
STRSTR 79 84 91 99 4.1 83 93 155. 4.3 0.4 0.9
************************************************************************
1
SAMPLE OUTPUT OF PART OF DISTANCE MATRIX BY PRDIST
(entries are distances as integers of actual distance in A units x 10)
30 35 40 45 50
* * * * *
1 64 50 61 85 106 142 149 182 207 201 209 182 170 150 174 171 202 222 241 210 191 202 237 242 209 1
2 86 60 48 61 72 107 112 145 172 167 177 153 147 134 164 169 201 226 246 217 203 220 255 259 224 2
3 107 72 60 48 61 88 91 119 142 139 150 124 121 109 140 148 177 206 224 197 188 211 245 252 217 3
4 140 105 84 59 51 63 56 82 107 108 125 104 113 112 147 163 191 222 241 216 212 239 272 279 244 4
5 158 121 100 65 56 48 50 64 79 76 90 68 82 90 125 147 173 206 225 205 206 236 267 273 238 5
6 193 156 135 102 88 71 53 44 57 73 95 83 107 119 151 173 194 230 245 224 230 262 294 303 269 6
7 206 170 151 123 108 97 68 61 81 106 131 121 144 152 183 202 221 257 270 246 251 281 315 326 293 7
8 224 191 168 144 121 108 71 64 92 118 146 144 171 182 216 236 257 293 306 283 287 316 350 360 326 8
9 257 222 200 173 152 135 99 78 92 127 155 156 186 200 230 251 268 304 315 293 301 332 366 378 345 9
10 249 212 190 158 138 114 84 53 56 93 120 123 155 173 202 227 243 279 292 272 283 315 347 358 325 10
11 242 204 188 156 144 125 101 76 72 105 128 122 149 160 186 206 218 256 264 244 257 290 322 335 305 11
12 224 186 172 137 131 113 100 79 66 88 105 92 116 127 150 171 183 220 230 212 226 260 290 303 272 12
13 196 158 149 118 119 111 101 93 93 109 124 101 116 116 139 154 167 204 213 190 201 233 266 280 250 13
14 159 121 114 86 95 98 95 102 111 117 129 101 105 97 123 135 154 189 201 175 180 209 243 256 224 14
15 155 119 112 93 97 108 97 110 128 139 156 131 137 128 155 163 184 218 229 200 201 226 262 275 243 15
16 145 112 114 101 115 131 124 139 156 165 179 151 151 135 158 159 179 211 219 187 186 208 245 260 230 16
17 153 119 126 108 128 140 138 148 156 163 173 141 137 117 134 132 146 180 186 154 157 183 219 237 208 17
18 151 122 140 130 155 173 173 185 195 200 208 174 165 139 149 137 148 178 179 143 143 164 201 221 196 18
19 125 103 127 128 155 180 182 201 216 217 226 192 179 151 162 147 164 188 192 156 147 160 198 216 191 19
20 114 103 134 144 175 204 210 232 247 246 251 217 199 167 174 154 170 188 193 156 139 144 181 198 175 20
21 85 86 121 139 171 204 214 241 259 252 256 222 202 170 178 158 180 193 203 169 145 145 180 191 166 21
22 91 105 142 166 198 232 246 274 292 283 285 251 227 194 199 177 197 204 215 184 154 145 176 183 161 22
23 87 108 145 169 203 237 256 285 300 287 285 251 224 190 191 167 189 190 203 177 143 130 156 157 135 23
24 62 92 124 153 185 219 241 272 289 272 269 238 210 180 184 166 193 194 214 191 157 149 173 166 139 24
25 38 66 98 129 158 194 212 245 265 251 252 221 198 169 181 167 197 205 224 198 168 166 195 193 163 25
26 0 37 63 96 125 160 181 215 234 218 218 189 167 142 159 152 186 197 221 197 169 175 204 200 166 26
27 0 0 37 63 95 130 149 180 199 185 186 156 136 113 133 131 165 182 205 180 159 172 203 203 168 27
28 0 0 0 37 61 97 118 152 174 158 161 136 122 108 137 144 180 201 226 203 186 203 234 232 195 28
29 0 0 0 0 37 67 91 121 138 122 126 99 89 80 114 129 163 188 213 192 181 204 235 235 198 29
30 0 0 0 0 0 37 59 94 117 102 111 94 97 102 139 160 193 220 245 225 217 241 272 272 234 30
31 0 0 0 0 0 0 38 64 84 67 78 71 86 104 142 169 199 228 253 236 233 261 291 291 254 31
32 0 0 0 0 0 0 0 38 71 72 94 92 115 132 169 194 221 253 274 255 254 283 314 318 281 32
33 0 0 0 0 0 0 0 0 37 55 84 89 121 143 177 205 227 261 280 262 267 299 329 335 300 33
34 0 0 0 0 0 0 0 0 0 38 65 76 112 139 168 199 217 251 268 255 264 298 326 332 299 34
35 0 0 0 0 0 0 0 0 0 0 29 48 85 117 147 181 202 233 255 244 250 284 310 312 278 35
36 0 0 0 0 0 0 0 0 0 0 0 37 70 106 133 169 190 218 242 235 241 275 299 298 264 36
37 0 0 0 0 0 0 0 0 0 0 0 0 37 70 99 133 156 185 208 199 205 238 263 264 230 37
38 0 0 0 0 0 0 0 0 0 0 0 0 0 37 65 100 126 152 179 171 173 206 229 228 194 38
39 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37 66 97 124 150 139 138 169 194 195 160 39
40 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37 63 88 116 110 112 145 166 167 135 40
41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37 60 86 76 74 108 130 134 104 41
42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38 53 51 65 102 119 130 108 42
43 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38 55 60 88 93 99 83 43
44 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38 60 85 89 107 102 44
45 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37 69 88 112 101 45
46 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37 64 85 69 46
47 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37 63 59 47
48 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37 56 48
49 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38 49
50 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50
*****************************************************************************
SAMPLE OUTPUT OF PART OF CHARACTER MATRIX BY PRDIS2
10 20 30 40 50 60 70 80 90 100 110 120
* * * * * * * * * * * *
1 -BBBBB -166 ##S#### 120 -08 124 -033 -168* ! !
2 -BBBB 09.6 ###S### 07.3 010 08.4 07.5 04.8* ! !
3 -BBB -0.2 ####S## 1.1 0.4 1.7 3.4* ! !
4 -BB 0.9 ####SS# 0.0 0.3 1.7 -1.3* ! !
5 -B ##SS ! ! ! ! ! ! * ! !
6 -<<<<<<<<< ! ! ! ! ! ! ! ! * ! !
7 -TTT<<<<<< ! ! ! ! ! ! ! ! * ! !
8 -TT <<<<< ! ! ! ! ! ! ! ! * ! !
9 -T <<<<< ! ! ! ! ! ! ! ! * ! !
10 ------- - <<<<< --------------------------------------------------------------------------------*-------------------------
11 -<<<<< ! ! ! ! ! ! ! ! * ! !
12 -<<<< ! ! ! ! ! ! ! ! * ! !
13 ! -5555 ! ! ! ! ! ! ! * ! !
14 ! -555 ! ! ! ! ! ! ! * ! !
15 ! C55 ! ! ! ! ! ! ! * ! !
16 ! -5 ! ! ! ! ! ! ! * ! !
17 ! -BBBB 156 -057 -056 144 ###S#####* ! !
18 ! -BBB 04.1 13.4 09.3 09.3 ##SSS###* ! !
19 ! -BB 2.3 0.0 1.0 0.4 #####S###* ! !
20 ----------------- -B -0.9 0.7 0.8 0.3 #####SS *-------------------------
21 ! -5555 ! ! ! ! ! ! ! * ! !
22 ! -555 ! ! ! ! ! ! ! * ! !
23 ! ! -55 ! ! ! ! ! ! ! * ! !
24 ! ! -5 ! ! ! ! ! ! ! * ! !
25 ! ! -BBBBBB 145 -06 S### -014 166* ! !
26 ! ! -BBBBB 03.0 004 ##SS## 11.6 03.0* ! !
27 ! ! -BBBB 1.6 #SS#### 1.9 -1.9* ! !
28 ! ! -BBB -0.4 ##SS##### 2.2 2.2* ! !
29 ! ! -BB #SS##### ! ! * ! !
30 --------------------------- -B #S####### --------------------*-------------------------
31 ! ! -5555 ! ! ! ! ! ! * ! !
32 ! ! -555 ! ! ! ! ! ! * ! !
33 ! ! ! -55 ! ! ! ! ! ! * ! !
34 ! ! ! -5 ! ! ! ! ! ! * ! !
35 ! ! ! C ! ! ! ! ! ! * ! !
36 ! ! ! -BBBBBB 154 #SSS 011 -049* ! !
37 ! ! ! -BBBBB 07.3 #SS# 09.5 08.3* ! !
38 ! ! ! -BBBB 1.3 #S## -0.4 S 0.7* ! !
39 ! ! ! -BBB -0.7 -0.3 ##SS 0.3* ! !
40 ------------------------------------- -BB ###SS# ------------*-------------------------
41 ! ! ! -B ##SS## ! * ! !
42 ! ! ! -TTT ! ! ! ! ! * ! !
43 ! ! ! ! -TT ! ! ! ! ! * ! !
44 ! ! ! ! -T ! ! ! ! ! * ! !
45 ! ! ! ! - ! ! ! ! ! * ! !
46 ! ! ! ! -5555 ! ! ! ! * ! !
47 ! ! ! ! -555 ! ! ! ! * ! !
48 ! ! ! ! -55 ! ! ! ! * ! !
49 ! ! ! ! -5 ! ! ! ! * ! !
50 ----------------------------------------------- - ----------------------------------------------*-------------------------
*****************************************************************************
END