1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
|
*----------------------------------------------------------------------*
SUBROUTINE RS_READHSSPx(IUNIT,FILE_HSSP_LOC,LERROR,
+ MAXRES,MAXALIGNS_LOC,MAXCORE_LOC,
+ PDBID,HEADER,COMPOUND,SOURCE,AUTHOR,SEQLENGTH,
+ NCHAIN,KCHAIN,CHAINREMARK,NALIGN,
+ EXCLUDEFLAG,EMBLID,STRID,IDE,SIM,
+ IFIR,ILAS,JFIR,JLAS,LALI,NGAP,LGAP,
+ LENSEQ,ACCNUM,IPROTNAME,
+ PDBNO,PDBSEQ,CHAINID,SECSTR,COLS,SHEETLABEL,BP1,BP2,
+ ACC,NOCC,VAR,ALISEQ,ALIPOINTER,
+ SEQPROF,NDEL,NINS,ENTROPY,RELENT,CONSWEIGHT,
+ LCONSERV,LOLDVERSION)
C---- global parameters
INCLUDE 'phdParameter.f'
C Reinhard Schneider 1989, BIOcomputing EMBL, D-6900 Heidelberg, FRG
C please report any bug, e-mail (INTERNET):
C schneider@EMBL-Heidelberg.DE
C or sander@EMBL-Heidelberg.DE
C=======================================================================
C INCREASE THE NUMBER OF FOLLOWING THREE PARAMETER IN THE CALLING
C PROGRAM IF NECESSARY
C=======================================================================
C maxaligns = maximal number of alignments in a HSSP-file
C maxres= maximal number of residues in a PDB-protein
C maxcore= maximal space for storing the alignments
C=======================================================================
C maxaa= 20 amino acids
C nblocksize= number of alignments in one line
C pdbid= Brookhaven Data Bank identifier
C header,compound,source,author= informations about the PDB-protein
C pdbseq= amino acid sequence of the PDB-protein
C chainid= chain identifier (chain A etc.)
C secstr= DSSP secondary structure summary
C bp1,bp2= beta-bridge partner
C cols= DSSP hydrogen bonding patterns for turns and helices,
C geometrical bend, chirality, one character name of beta-ladder
C and of beta-sheet
C sheetlabel= chain identifier of beta bridge partner
C seqlength= number of amino acids in the PDB-protein
C pdbno= residue number as in PDB file
C nchain= number of different chains in pdbid.DSSP data set
C kchain= number of chains used in HSSP data set
C nalign= number of alignments
C acc= solvated residue surface area in A**2
C emblid= EMBL/SWISSPROT identifier of the alignend protein
C strid= if the 3-D structure of this protein is known, then strid
C (structure ID)is the Protein Data Bank identifier as taken
C from the EMBL/SWISSPROT entry
C iprotname= one line description of alignend protein
C aliseq= sequential storage for the alignments
C alipointer= points to the beginning of alignment X ( 1>= X <=nalign )
C ifir,ilas= first and last position of the alignment in the test
C protein
C jfir,jlas= first and last position of the alignment in the alignend
C protein
C lali= length of the alignment excluding insertions and deletions
C ngap= number of insertions and deletions in the alignment
C lgap= total length of all insertions and deletions
C lenseq= length of the entire sequence of the alignend protein
C ide= percentage of residue identity of the alignment
C var= sequence variability as derived from the nalign alignments
C seqprof= relative frequency for each of the 20 amino acids
C nocc= number of alignend sequences spanning this position (including
C the test sequence
C ndel= number of sequences with a deletion in the test protein at this
C position
C nins= number of sequences with an insertion in the test protein at
C this position
C entropy= entropy measure of sequence variability at this position
C relent= relative entropy (entropy normalized to the range 0-100)
C consweight= conservation weight
C=======================================================================
C IMPLICIT NONE
C INTEGER NBLOCKSIZE
C PARAMETER (NBLOCKSIZE= 70)
C INTEGER MAXRES,MAXAA
C INTEGER MAXALIGNS,MAXCORE
C PARAMETER (MAXAA= 20)
C============================ import ==================================
C CHARACTER*222 FILE_HSSP_LOC
CHARACTER*(*) FILE_HSSP_LOC
INTEGER IUNIT
LOGICAL LERROR
C attributes of sequence with known structure
C CHARACTER*222 PDBID,HEADER,COMPOUND,SOURCE,AUTHOR
C CHARACTER*(*) PDBID,HEADER,COMPOUND,SOURCE,AUTHOR
CHARACTER*132 PDBID,HEADER,COMPOUND,SOURCE,AUTHOR
CHARACTER PDBSEQ(NUMRESMAX),CHAINID(NUMRESMAX),
+ SECSTR(NUMRESMAX)
C.......length*7
CHARACTER*7 COLS(NUMRESMAX)
CHARACTER*132 CHAINREMARK
C br 2003-08-23: save space
C CHARACTER SHEETLABEL(NUMRESMAX)
CHARACTER SHEETLABEL(1)
CHARACTER SHEETLABEL_NULL
C br 2003-08-23: end save space
INTEGER SEQLENGTH,NCHAIN,KCHAIN,NALIGN
INTEGER ACC(NUMRESMAX)
C br 2003-08-23: save space
C INTEGER BP1(NUMRESMAX),BP2(NUMRESMAX),PDBNO(NUMRESMAX)
INTEGER BP1(1),BP2(1),PDBNO(1)
INTEGER PDBNO_NULL,BP1_NULL,BP2_NULL
C br 2003-08-23: end save space
C attributes of alignend sequences
C CHARACTER*222 EMBLID(MAXALIGNS),STRID(MAXALIGNS),
C + ACCNUM(MAXALIGNS),IPROTNAME(MAXALIGNS),
C + EXCLUDEFLAG(MAXALIGNS)
C CHARACTER*(*) EMBLID(MAXALIGNS),STRID(MAXALIGNS),
C + ACCNUM(MAXALIGNS),IPROTNAME(MAXALIGNS),
C + EXCLUDEFLAG(MAXALIGNS)
CHARACTER*132 EMBLID(MAXALIGNS),STRID(MAXALIGNS),
+ IPROTNAME(MAXALIGNS),ACCNUM(MAXALIGNS),
+ EXCLUDEFLAG(MAXALIGNS)
INTEGER ALIPOINTER(MAXALIGNS),
+ IFIR(MAXALIGNS),ILAS(MAXALIGNS),JFIR(MAXALIGNS),
+ JLAS(MAXALIGNS),LALI(MAXALIGNS),NGAP(MAXALIGNS),
+ LGAP(MAXALIGNS),LENSEQ(MAXALIGNS)
REAL IDE(MAXALIGNS),SIM(MAXALIGNS)
C br 2003-08-23: save space
C CHARACTER ALISEQ(MAXCORE)
CHARACTER ALISEQ(1)
CHARACTER ALISEQ_NULL
C br 2003-08-23: end save space
C attributes of profile
INTEGER SEQPROF(NUMRESMAX,MAXAA),
+ NOCC(NUMRESMAX),NDEL(NUMRESMAX),NINS(NUMRESMAX)
REAL CONSWEIGHT(NUMRESMAX)
C br 2003-08-23: save space
C INTEGER VAR(NUMRESMAX),RELENT(NUMRESMAX)
C REAL ENTROPY(NUMRESMAX)
INTEGER VAR(1),RELENT(1)
INTEGER VAR_NULL,RELENT_NULL
REAL ENTROPY(1)
REAL ENTROPY_NULL
C br 2003-08-23: end save space
C.......
LOGICAL LCONSERV,LOLDVERSION
C=======================================================================
C internal
C INTEGER MAXALIGNS_LOC
C PARAMETER (MAXALIGNS_LOC= 3000)
C PARAMETER (MAXALIGNS_LOC= MAXALIGNS)
C character profileseq*(maxaa)
CHARACTER CTEMP*(NBLOCKSIZE),TEMPNAME*222
CHARACTER*222 LINE
C CHARACTER*20 HSSPRELEASE
CHARACTER CHAINSELECT
LOGICAL LCHAIN,LONG_ID
INTEGER ICHAINBEG,ICHAINEND,NALIGNORG,
+ I,J,K,IPOS,ILEN,NRES,IRES,
+ NBLOCK,IALIGN,IBLOCK,IALI,
+ IBEG,IEND,IPOINTER(MAXALIGNS)
INTEGER MAXCORE_LOC,MAXALIGNS_LOC,MAXRES
INTEGER ITMP
LOGICAL LDEBUG_LOCAL
C order of amino acid symbols in the HSSP sequence profile block
C profileseq='VLIMFWYGAPSTCHRKQEND'
LERROR=.FALSE.
C br 2003-08-23: avoid warnings
IBEG=0
IEND=0
J= 0
C used to debug
C LDEBUG_LOCAL=.FALSE.
LDEBUG_LOCAL=.TRUE.
C BR 2007/08/22: not sure this is right, was not initialized
LONG_ID=.FALSE.
NALIGN=0
CHAINREMARK=' '
DO I=1,MAXALIGNS
IPOINTER(I)=0
ENDDO
LCHAIN=.FALSE.
TEMPNAME(1:)=FILE_HSSP_LOC
I=INDEX(TEMPNAME,'_!_')
IF (I.NE.0) THEN
TEMPNAME(1:)=FILE_HSSP_LOC(1:I-1)
LCHAIN=.TRUE.
READ(FILE_HSSP_LOC(I+3:),'(A1)')CHAINSELECT
WRITE(6,'(T2,A,T10,A,T50,A)')'---',
+ '--- RS_READHSSP: extract the chain: ',chainselect
ENDIF
C CALL RSLIB_OPEN_FILE(IUNIT,TEMPNAME,'OLD,READONLY',LERROR)
C OPEN(IUNIT,FILE=TEMPNAME,STATUS='OLD',READONLY,ERR=99)
C OPEN(IUNIT,FILE=TEMPNAME,STATUS='OLD',ERR=99)
OPEN(IUNIT,FILE=TEMPNAME,ERR=99)
IF (LERROR .EQV. .TRUE.) THEN
WRITE(6,'(A)')'*** ERROR FOR RS_READHSSP: open problem'
GOTO 99
ENDIF
READ(IUNIT,'(A)',ERR=99)LINE
C check if it is a HSSP-file and get the release number for format flags
IF (LINE(1:4).NE.'HSSP') THEN
WRITE(6,'(A)')'*** ERROR FOR RS_READHSSP: is not a HSSP-file'
LERROR=.TRUE.
RETURN
ELSE
I=INDEX(LINE,'VERSION')+7
C HSSPRELEASE=LINE(I:)
LOLDVERSION=.FALSE.
c if (index(hssprelease,'0.9').ne.0)loldversion=.true.
ENDIF
C read in PDBID etc.
DO WHILE(LINE(1:6).NE.'PDBID')
READ(IUNIT,'(A)',ERR=99)LINE
ENDDO
READ(LINE,'(11X,A)',ERR=99)PDBID
DO WHILE(LINE(1:6).NE.'HEADER')
READ(IUNIT,'(A)',ERR=99)LINE
IF (LINE(1:23).EQ.'PARAMETER LONG-ID :YES') THEN
LONG_ID=.TRUE.
IF (LDEBUG_LOCAL .EQV. .TRUE.)
+ WRITE(6,'(A,A)')'DBG longid LINE=',LINE(1:23)
ENDIF
ENDDO
READ(LINE ,'(11X,A)',ERR=99)HEADER
READ(IUNIT,'(11X,A)',ERR=99)COMPOUND
READ(IUNIT,'(11X,A)',ERR=99)SOURCE
READ(IUNIT,'(11X,A)',ERR=99)AUTHOR
READ(IUNIT,'(11X,I4)',ERR=99)SEQLENGTH
READ(IUNIT,'(11X,I4)',ERR=99)NCHAIN
KCHAIN=NCHAIN
READ(IUNIT,'(A)',ERR=99)LINE
C IF (LDEBUG_LOCAL .EQV. .TRUE.) WRITE(6,*)'DBG ',LINE
IF (INDEX(LINE,'KCHAIN').NE.0) THEN
READ(LINE,'(11X,I4,A)',ERR=99)KCHAIN,CHAINREMARK
READ(IUNIT,'(11X,I4)',ERR=99)NALIGNORG
ELSE
READ(LINE,'(11X,I4)',ERR=99)NALIGNORG
ENDIF
C if HSSP-file contains no alignments return
IF (NALIGNORG.EQ.0) THEN
WRITE(6,'(T2,A,T10,A)')'---',
+ '--- HSSP-file contains no alignments ***'
CLOSE(IUNIT)
RETURN
ENDIF
C write(6,*)'xx before overflow, Nali=',nalignorg,' len=',
C + seqlength,' kchain=',kchain,' lchain=',lchain
C parameter overflow handling
IF (NALIGNORG.GT.MAXALIGNS) THEN
WRITE(6,'(A)')'-*- HSSP-file contains too many alignments **'
WRITE(6,'(A)')'-*- INCREASE MAXALIGNS in phdParameter.f! '
WRITE(6,'(A,I8,A,I8)')'-*- is=',MAXALIGNS,' want>',NALIGNORG
CLOSE(IUNIT)
LERROR=.TRUE.
RETURN
ENDIF
ITMP=SEQLENGTH+KCHAIN-1
IF (ITMP.GT.NUMRESMAX) THEN
WRITE(6,'(A)')'*** PDB-sequence in HSSP-file too long ***'
WRITE(6,'(A)')'*** INCREASE NUMRESMAX in phdParameter.f***'
WRITE(6,'(A,I8,A,I8)')'-*- is=',NUMRESMAX,' want>',ITMP
CLOSE(IUNIT)
LERROR=.TRUE.
RETURN
ENDIF
C number of sequence positions is number of residues + number of chains
C chain break is indicated by a '!'
NRES=SEQLENGTH+KCHAIN-1
ICHAINBEG=1
ICHAINEND=NRES
IF (LCHAIN .EQV. .TRUE.) THEN
C search for ALIGNMENT-block
DO WHILE (LINE(1:13).NE.'## ALIGNMENTS')
READ(IUNIT,'(A)',ERR=99)LINE
ENDDO
READ(IUNIT,'(A)',ERR=99)LINE
ICHAINBEG=0
ICHAINEND=0
C read till end ; some PDB-chains have DSSP-chain breaks !!
DO I=1,NRES
READ(IUNIT,'(7X,I4,1X,A1)',ERR=99)PDBNO(I),CHAINID(I)
IF (CHAINID(I) .EQ. CHAINSELECT) THEN
IF (ICHAINBEG .EQ. 0) ICHAINBEG=I
ICHAINEND=I
ENDIF
ENDDO
WRITE(6,'(T2,A,T10,I10,I10)')'---',
+ ICHAINBEG,ICHAINEND
REWIND(IUNIT)
ENDIF
SEQLENGTH=ICHAINEND-ICHAINBEG+1
C search for the PROTEINS-block
LINE=' '
DO WHILE(LINE(1:11).NE.'## PROTEINS')
READ(IUNIT,'(A)',ERR=99)LINE
C IF (LDEBUG_LOCAL .EQV. .TRUE.) WRITE(6,*)'DBG PROT=',LINE
ENDDO
READ(IUNIT,'(A)',ERR=99)LINE
LCONSERV=.FALSE.
IF (INDEX(LINE,'%WSIM').NE.0) LCONSERV= .TRUE.
C READ DATA ABOUT THE ALIGNMENTS
IALIGN=1
IF (LDEBUG_LOCAL .EQV. .TRUE.)
+ WRITE(6,'(A,I5,A,A)')'DBG NALI=',NALIGNORG,' longid=',LONG_ID
DO I=1,NALIGNORG
IF (LDEBUG_LOCAL .EQV. .TRUE.) WRITE(6,'(A,I5)')'DBG iali=',I
IF (LONG_ID .EQV. .TRUE.) THEN
C note: read format specified below (line labelled 101)
write(6,*)'xxok in long'
READ(IUNIT,101,ERR=99)
+ EXCLUDEFLAG(IALIGN),EMBLID(IALIGN)(1:),STRID(IALIGN),
+ IDE(IALIGN),SIM(IALIGN),IFIR(IALIGN),ILAS(IALIGN),
+ JFIR(IALIGN),JLAS(IALIGN),LALI(IALIGN),NGAP(IALIGN),
+ LGAP(IALIGN),LENSEQ(IALIGN),ACCNUM(IALIGN),
+ IPROTNAME(IALIGN)
write(6,*)'xxok in long after i=',i
ELSE
write(6,*)'xxok in short'
C note: read format specified below (line labelled 100)
READ(IUNIT,100,ERR=99)
+ EXCLUDEFLAG(IALIGN),EMBLID(IALIGN)(1:),STRID(IALIGN),
+ IDE(IALIGN),SIM(IALIGN),IFIR(IALIGN),ILAS(IALIGN),
+ JFIR(IALIGN),JLAS(IALIGN),LALI(IALIGN),NGAP(IALIGN),
+ LGAP(IALIGN),LENSEQ(IALIGN),ACCNUM(IALIGN),
+ IPROTNAME(IALIGN)
END IF
write(6,*)'xxok after endif'
IF (LDEBUG_LOCAL .EQV. .TRUE.) THEN
WRITE(6,'(A,I5,A,F5.2,A,A)')'DBG PROTali(',IALIGN,') ide=',
+ IDE(IALIGN),
+ ' name=',IPROTNAME(IALIGN)
END IF
IF (IFIR(IALIGN) .GE. ICHAINBEG .AND.
+ ILAS(IALIGN) .LE. ICHAINEND) THEN
IPOINTER(I)=IALIGN
IALIGN=IALIGN+1
ENDIF
ENDDO
write(6,*)' xxok after loop'
100 FORMAT(5X,A1,2X,A12,A5,2X,F5.2,1X,F5.2,8(1X,I4),2X,A10,1X,A)
101 FORMAT(5X,A1,2X,A40,A5,2X,F5.2,1X,F5.2,8(1X,I4),2X,A10,1X,A)
NALIGN=IALIGN-1
WRITE(6,'(T2,A,T10,A)')'---',
+ ' RS_READHSSP PROTEINS-block done'
C init pointer ; aliseq contains the alignments (amino acid symbols)
C stored in the following way ; '/' separates alignments
C alignment(x) is stored from:
C aliseq(alipointer(x)) to aliseq(ilas(x)-ifir(x))
C aliseq(1........46/48.........60/62....)
C | | |
C | | |
C pointer pointer pointer
C ali 1 ali 2 ali 3
C init pointer
IPOS=1
DO I=1,NALIGN
C br 2003-08-23 fast and slim
C IF (IPOS.GE.MAXCORE) THEN
C WRITE(6,'(A,I9,A)')
C + ' *** LERROR: INCREASE MAXCORE to >',IPOS,'***'
C STOP
C ENDIF
C end fast and slim br 2003-08-23
ALIPOINTER(I)=IPOS
ILEN=ILAS(I)-IFIR(I)+1
IPOS=IPOS+ILEN
C br 2003-08-23 fast and slim
C ALISEQ(IPOS)='/'
ALISEQ_NULL='/'
C end fast and slim br 2003-08-23
IPOS=IPOS+1
ENDDO
ALIPOINTER(NALIGN+1)=IPOS+1
C number of ALIGNMENTS-blocks
IF (MOD(FLOAT(NALIGNORG),FLOAT(NBLOCKSIZE)).EQ. 0.0) THEN
NBLOCK=NALIGNORG/NBLOCKSIZE
ELSE
NBLOCK=NALIGNORG/NBLOCKSIZE+1
ENDIF
C search for ALIGNMENT-block
DO WHILE (LINE(1:13).NE.'## ALIGNMENTS')
READ(IUNIT,'(A)',ERR=99)LINE
IF (LDEBUG_LOCAL .EQV. .TRUE.) WRITE(6,*)'DBG alinot',LINE
ENDDO
READ(IUNIT,'(A)',ERR=99)LINE
IF (LDEBUG_LOCAL .EQV. .TRUE.) WRITE(6,*)'DBG ',LINE
C loop over ALIGNMENTS-blocks
C ....read in pdbno, chainid, secstr etc.
IALIGN=0
IALI=0
DO IBLOCK=1,NBLOCK
IRES=1
DO I=1,NRES
C BR: 2003-08-23: save space
C READ(IUNIT,200,ERR=99)
C + PDBNO(IRES),CHAINID(IRES),PDBSEQ(IRES),SECSTR(IRES),
C + COLS(IRES),BP1(IRES),BP2(IRES),SHEETLABEL(IRES),
C + ACC(IRES),NOCC(IRES),VAR(IRES),CTEMP
READ(IUNIT,200,ERR=99)
+ PDBNO_NULL,CHAINID(IRES),PDBSEQ(IRES),SECSTR(IRES),
+ COLS(IRES),BP1_NULL,BP2_NULL,SHEETLABEL_NULL,
+ ACC(IRES),NOCC(IRES),VAR_NULL,CTEMP
C end save space br 2003-08-23
200 FORMAT(7X,I4,2(1X,A1),2X,A1,1X,A7,2(I4),A1,I4,2(1X,I4),2X,A)
C.....fill up aliseq
C IF (LDEBUG_LOCAL .EQV. .TRUE.)
C + WRITE(6,*)'DBG IBLOCK=',IBLOCK, ' IRES=',I
IF (I .GE. ICHAINBEG .AND. I .LE. ICHAINEND) THEN
IRES=IRES+1
C br 2003-08-23 fast and slim
C IF (PDBSEQ(I) .NE. '!') THEN
C CALL STRPOS(CTEMP,IBEG,IEND)
C DO IPOS=MAX(IBEG,1),MIN(NBLOCKSIZE,IEND)
C IALI=IALIGN+IPOS
C IF (CTEMP(IPOS:IPOS) .NE. ' ') THEN
C J=ALIPOINTER(IPOINTER(IALI)) +
C + (I-IFIR(IPOINTER(IALI)))
C ALISEQ(J)=CTEMP(IPOS:IPOS)
C ENDIF
C ENDDO
C ENDIF
C end fast and slim br 2003-08-23
ENDIF
ENDDO
IALIGN=IALIGN+NBLOCKSIZE
DO K=1,2
READ(IUNIT,'(A)',ERR=99)LINE
IF (LDEBUG_LOCAL .EQV. .TRUE.) WRITE(6,*)'DBG ',LINE
ENDDO
ENDDO
WRITE(6,'(T2,A,T10,A)')'---',
+ ' RS_READHSSP ALIGNMENTS-block done'
C read in sequence profile, entropy etc.
IRES=1
DO I=1,NRES
C BR 2003-08-23 save space
C READ(IUNIT,300,ERR=99)(SEQPROF(IRES,K),K=1,MAXAA),
C + NOCC(IRES),NDEL(IRES),NINS(IRES),ENTROPY(IRES),
C + RELENT(IRES),CONSWEIGHT(IRES)
READ(IUNIT,300,ERR=99)(SEQPROF(IRES,K),K=1,MAXAA),
+ NOCC(IRES),NDEL(IRES),NINS(IRES),ENTROPY_NULL,
+ RELENT_NULL,CONSWEIGHT(IRES)
C end save space br 2003-08-23
IF (I .GE. ICHAINBEG .AND. I .LE. ICHAINEND) THEN
IRES=IRES+1
ENDIF
ENDDO
300 FORMAT(12X,20(I4),1X,3(1X,I4),1X,F7.3,3X,I4,2X,F4.2)
WRITE(6,'(T2,A,T10,A)')'---',
+ ' RS_READHSSP PROFILE-block done'
IF (LCHAIN .EQV. .TRUE.) THEN
DO I=1,NALIGN
IFIR(I)=IFIR(I)-ICHAINBEG+1
ILAS(I)=ILAS(I)-ICHAINBEG+1
ENDDO
ENDIF
C check if next line (last line in a HSSP-file) contains a '//'
READ(IUNIT,'(A)',ERR=99)LINE
IF ((LINE(1:2).EQ.'//').OR.
+ (LINE(1:13).EQ.'## INSERTION')) THEN
WRITE(6,'(T2,A,T10,A,A50)')'---',
+ ' RS_READHSSP ok(cut 50): ',FILE_HSSP_LOC(1:50)
GOTO 999
ELSE
WRITE(6,'(T2,A,T10,A,A,A,A)')'***',
+ 'ERROR FOR RS_READHSSP: ',FILE_HSSP_LOC,' lastLine=',
+ LINE
GOTO 99
ENDIF
99 WRITE(6,'(A,A)')'**** ERROR FOR RS_READHSSP: READING: ',
+ FILE_HSSP_LOC
LERROR=.TRUE.
NALIGN=0
SEQLENGTH=0
999 CLOSE(IUNIT)
RETURN
END
***** end of RS_READHSSP
|
