C PROTEIN DATA BANK SOURCE CODE CONECT CONECT31 C AUTHOR. F.BERNSTEIN CONECT32 C ENTRY DATE. 10/78 SUPPORTED CONECT33 C LAST REVISION. 7/89 C PURPOSE. GENERATE FULL CONNECTIVITY CONECT35 C LANGUAGE. VAX/VMS FORTRAN 77 CONECT36 C CONECT37 C CONECT38 C CONECT39 C CONECT10 C PROGRAM CONECT(INPUT,OUTPUT,TAPE1,TAPE2,TAPE3,TAPE4,TAPE5=INPUT,TACONECT 3 C 1PE6=OUTPUT) CONECT 4 C CONECT 5 C THIS PROGRAM WAS WRITTEN BY CONECT 6 C CONECT 7 C FRANCES C. BERNSTEIN CONECT 8 C PROTEIN DATA BANK CONECT 9 C CHEMISTRY DEPARTMENT CONECT10 C BROOKHAVEN NATIONAL LABORATORY CONECT11 C UPTON, NEW YORK 11973 USA CONECT12 C CONECT13 C THE PROTEIN DATA BANK IS FUNDED BY THE NATIONAL SCIENCE CONECT14 C FOUNDATION UNDER GRANT PCM 77-16811. CONECT15 C CONECT16 C THANKS TO LAWRENCE C. ANDREWS, HERBERT J. BERNSTEIN AND CONECT17 C GRAHEME J. B. WILLIAMS FOR HELPFUL DISCUSSIONS. CONECT18 C CONECT19 C PLEASE NOTIFY THE PROTEIN DATA BANK OF ANY PROBLEMS IN USING THIS CONECT20 C PROGRAM. CONECT21 C CONECT22 C CONECT23 C A. PURPOSE CONECT24 C CONECT25 C CONECT WILL READ PROTEIN DATA BANK ENTRIES AND PRODUCE FULL CONECT26 C CONNECTIVITY ON TAPE4. THE IMPLICIT CONNECTIVITY IS MERGED CONECT27 C WITH THE DISULFIDE BRIDGE INFORMATION AND WITH ANY CONECT RECORDS CONECT28 C EXPLICITLY PRESENT IN THE ENTRY. CONECT29 C CONECT30 C CONECT31 C B. INPUT/OUTPUT FILES CONECT32 C CONECT33 C SYMBOLIC LOGICAL DESCRIPTION CONECT34 C DESIGNATION UNIT CONECT35 C CONECT36 C INP TAPE5 SYSTEM INPUT FILE CONECT37 C FILENAME='CONECT.INP' C IOUT TAPE6 SYSTEM OUTPUT FILE TO BE PRINTED CONECT38 C FILENAME='CONECTOUT.LST' C IDATA TAPE1 PROTEIN DATA BANK ENTRIES TO BE PROCESSED CONECT39 C ITEMP TAPE2 SCRATCH FILE IF ENCODE/DECODE CANNOT BE CONECT40 C USED CONECT41 C INT TAPE3 INTERMEDIATE FILE FOR STORING IMPLICIT CONECT42 C CONECTS CONECT43 C ICONCT TAPE4 COMPLETE FILE OF CONECT RECORDS CONECT44 C CONECT45 C CONECT46 C C. INPUT PARAMETERS CONECT47 C C 1. INPUT FILENAME (UP TO 40 CHARACTERS) C 2. OUTPUT FILENAME (UP TO 40 CHARACTERS) C 3. TITLE (UP TO 80 CHARACTERS) C C IT IS SUGGESTED THAT THE FOLLOWING FILENAME CONVENTIONS BE USED C C PDB1XYZ.ENT --- PDB INPUT FILENAME C PDB1XYZ.CON --- CONECT OUTPUT FILE C C CONECT48 C FOR EACH DATA ENTRY TO BE PROCESSED A HEADER RECORD MUST BE FOUND CONECT49 C ON THE INPUT FILE. THIS HEADER APPEARS ON THE OUTPUT FILE AND CONECT50 C ON THE FILE OF CONECT RECORDS, EVEN IF IT IS BLANK. IF NO MORE CONECT51 C HEADER RECORDS ARE FOUND CONECT WILL STOP EVEN IF THERE ARE MORE CONECT52 C ENTRIES PRESENT ON TAPE1. CONECT53 C CONECT54 C CONECT55 C D. OUTPUT. CONECT56 C CONECT57 C THE OUTPUT FILE WILL CONTAIN SOME HEADER INFORMATION EXTRACTED CONECT58 C FROM THE DATA ENTRY. ALL ERROR AND INFORMATIVE MESSAGES WILL CONECT59 C APPEAR ON THE OUTPUT FILE. A COUNT OF THE NUMBER OF CONECT CONECT60 C RECORDS WRITTEN ON TAPE4 WILL ALSO BE PRINTED. CONECT61 C CONECT62 C FOR EACH DATA ENTRY PROCESSED ONE FILE WILL BE WRITTEN ON TAPE4. CONECT63 C EACH FILE CONTAINS THE HEADER RECORD READ FROM INPUT. IF A CONECT64 C PROTEIN DATA BANK ENTRY NAME WAS FOUND ON TAPE1, A RECORD CONECT65 C FOLLOWS WITH THE NAME IN A4 FORMAT. THEN THE GENERATED CONECT CONECT66 C RECORDS ARE WRITTEN IN THE STANDARD PROTEIN DATA BANK FORMAT. CONECT67 C A RECORD FOLLOWS WITH THE NUMBER OF CONECT RECORDS IN I5 FORMAT. CONECT68 C A RECORD WITH END IN COLUMNS 1-3 FOLLOWS AND SIGNIFIES THE END CONECT69 C OF THE CONECT RECORDS FOR THIS ENTRY. AN END-OF-FILE IS THEN CONECT70 C WRITTEN ON TAPE4. CONECT71 C CONECT72 C CONECT73 C E. MACHINE DEPENDENCIES CONECT74 C CONECT75 C DATE AND TIME ARE CDC ROUTINES TO RETURN 10 CHARACTERS IN ONE WORDCONECT76 C WHICH CAN THEN BE PRINTED. CONECT77 C CONECT78 C THIS PROGRAM MUST HANDLE CHARACTERS STORED IN WORDS. AN CONECT79 C ATTEMPT WAS MADE TO HAVE A LIMIT OF FOUR CHARACTERS PER WORD. CONECT80 C TYPICALLY A RECORD IS READ IN 20A4 FORMAT AND IDENTIFIED. IT IS CONECT81 C SUBSEQUENTLY ENCODED INTO A LINE OF 8A10 FORMAT THAT CAN IN TURN CONECT82 C BE DECODED USING THE APPROPRIATE FORMAT. THE ARRAY *LINE* IS CONECT83 C ALWAYS USED FOR THIS PURPOSE. FOR COMPUTERS WITH ENCODE/DECODE CONECT84 C CAPABILITIES ONLY THE DIMENSION OF *LINE* AND A FORMAT STATEMENT CONECT85 C NEED BE CHANGED. FOR A COMPUTER WITHOUT ENCODE/DECODE IT IS CONECT86 C NECESSARY TO REMOVE THE USE OF THIS FEATURE. IN THAT CASE CONECT87 C THE RECORD CAN BE WRITTEN ON A SCRATCH FILE (TAPE2) AND REREAD. CONECT88 C THE CODE TO DO THIS HAS BEEN TESTED AND IS ALWAYS PRESENT AS CONECT89 C COMMENT CARDS ALONG WITH THE ENCODE/DECODE. CONECT90 C CONECT91 C ALL COMPARISONS OF WORDS CONTAINING CHARACTERS ARE DONE USING CONECT92 C THE ARITHMETIC STATEMENT FUNCTION ICOMP. SEE BELOW. CONECT93 C CONECT94 C THE FOLLOWING VARIABLES IN THIS PROGRAM ARE USED TO STORE CONECT95 C CHARACTERS AT 4 PER WORD CONECT96 C CONECT97 C ICONRC, IFMT, IMPLIN, ISSCHA, ISSINS, LINHED CONECT98 C CONECT99 C THE FOLLOWING VARIABLES IN THIS PROGRAM ARE USED TO STORE CONEC100 C CHARACTERS AT 10 PER WORD CONEC101 C CONEC102 C IDAT, ITIM, LINE CONEC103 C CONEC104 C CONEC105 C CORRECTION. FIX CONECT RECORDS GENERATED FOR ATOM AE1 OF HIS CONECT11 C RESIDUES. FIX CONECT RECORDS GENERATED FOR DEL. 05-MAR-79. CONECT12 C CONECT13 C CORRECTION. FIX CODE GIVEN IN COMMENT RECORDS. 12-MAR-79. CONECT21 C CONECT22 C CONECT11 C CORRECTION. INSERT COMMENT CARDS AT BEGINNING FOR USE BY CONECT12 C DIRECTORY PROGRAM. 20-SEP-79. CONECT13 C CORRECTION. REORDER ATOMS IN ARRAY IDFCON (SUBROUTINE WORKER) CONECT42 C FOR RESIDUES ASN, GLN, HIS. 14-DEC-81. CONECT43 C C THIS VERSION REVISED BY E.E.ABOLA TO RUN ON THE PDP11 C REVISIONS ARE MINOR AND ARE FOR I/O PURPOSES C 4/30/82 C C CORRECTION. REVISE PROGRAM TO COPE WITH HYDROGEN AND DEUTERIUM C ATOMS. CLEAN UP RELATED CODE. CHECK FOR 200 ATOMS MAXIMUM C PER RESIDUE. 21-DEC-88. C C COMMON BLOCK BONDS STORES INFORMATION THAT MUST BE SAVED FROM CONEC106 C SSBOND RECORDS (ISSCHA, ISSNUM, ISSINS). ISSNAT IS THE ATOM CONEC107 C NUMBER THAT WILL BE FILLED IN FROM THE ATOM RECORD. CONEC108 C NUMSSB IS THE NUMBER OF SG ATOMS THAT WERE FOUND ON SSBOND CONEC109 C RECORDS (TWICE THE NUMBER OF SSBOND RECORDS). CONEC110 C CONEC111 COMMON /BONDS/ ISSCHA(100),ISSNUM(100),ISSINS(100),ISSNAT(100),NUMCONEC112 1SSB CONEC113 C CONEC114 C ICONRC IS THE NEXT CONECT RECORD FROM THE ENTRY STORED IN 20A4 CONEC115 C FORMAT. ICONNS IS THE ATOM NUMBER FROM THAT CONECT RECORD. CONEC116 C CONEC117 COMMON /CONNS/ ICONNS,ICONRC(20) CONEC118 COMMON /FILES/ INP,IOUT,IDATA,ITEMP,INT,ICONCT CONEC119 DIMENSION IFMT(20) CONEC120 DIMENSION ICNIMP(50) DIMENSION LINHED(20) CONEC123 DIMENSION LINE(20) CONEC12 DIMENSION IMPARR(30,13),IEXARR(20,13) BYTE IDAT(9),IEV,ITIM(8) BYTE INFIL(40) LOGICAL FIRST C CONEC125 C THIS DATA STATEMENT DEFINES THE FORMAT USED TO READ THE ATOM AND CONEC126 C HETATM RECORDS FROM A PROTEIN DATA BANK ENTRY. FOR OTHER FORMATS CONEC127 C IT WOULD HAVE TO BE CHANGED. CONEC128 C CONEC129 DATA IFMT/4H(6X,,4HI5, ,4H1X, ,4HA4, ,4HA1, ,4HA3, ,4H1X, ,4HA1, ,CONEC130 14HI4 ,4H,A1,,4H3X, ,4H3F8.,4H3) ,7*0/ CONEC131 C CONEC132 C DEFINE FILES CONEC133 C CONEC134 DATA INP/5/,IOUT/6/,IDATA/1/,ITEMP/2/,INT/3/,ICONCT/4/ CONEC135 DATA FIRST/.TRUE./ C CONEC136 C ICOMP IS AN ARITHMETIC STATEMENT FUNCTION USED IN SEVERAL CONEC137 C SUBROUTINES. THE PURPOSE IS TO COMPARE TWO WORDS. THE RESULT CONEC138 C IS ZERO FOR EQUALITY AND NON-ZERO OTHERWISE. ALL COMPARISONS CONEC139 C INVOLVING CHARACTERS ARE DONE VIA ICOMP. THIS FUNCTION MAY HAVE CONEC140 C BE CHANGED FOR OTHER THAN CDC COMPUTERS. CONEC141 C CONEC142 ICOMP(I,J)=I-J CONEC143 C CONEC144 C JCODE = 0 (SET BY NXTLIN) FOR GOOD ATOM CONEC145 C 1 (SET BY NXTLIN) FOR TER CODE CONEC146 C 2 (SET BY NXTLIN) FOR END CODE CONEC147 C 3 (SET BY NXTLIN) FOR END-OF-FILE SENSED CONEC148 C 4 (SET BY NXTLIN) FOR CONECT RECORD CONEC149 C 5 (SET BY IMPLCN) FOR DOUBLE END-OF-FILE CONEC150 C CONEC151 JCODE=0 CONEC152 OPEN(UNIT=INP,NAME='CONECT_INP',TYPE='OLD',FORM='FORMATTED', & READONLY) 10 CONTINUE CONEC153 C CONEC154 C READ HEADER RECORD FROM INPUT FILE CONEC155 C CONEC156 READ (INP,220,END=110) (LINHED(I),I=1,20) CONEC157 C READ(INP,315,END=110)INFIL C 315 FORMAT(40A1) C INFIL(40)=0 IF(.NOT.FIRST)CLOSE(UNIT=IDATA) OPEN(UNIT=IDATA,NAME='ENTRY_DAT',TYPE='OLD',FORM='FORMATTED',READONLY) C READ(INP,315)INFIL C INFIL(40)=0 IF(.NOT.FIRST)CLOSE(UNIT=ICONCT) OPEN(UNIT=ICONCT,NAME='CONECT_DAT',TYPE='NEW',FORM='FORMATTED') IF(.NOT.FIRST)CLOSE(UNIT=INT) OPEN(UNIT=INT,TYPE='SCRATCH',FORM='FORMATTED') IF(FIRST)OPEN(UNIT=IOUT,NAME='CONECTOUT_LIS',STATUS='NEW') FIRST=.FALSE. C CONEC158 C IF THERE ARE NO MORE HEADER RECORDS ON THE INPUT FILE, IT IS TIME CONEC159 C TO CLEAN UP AND STOP CONEC160 C CONEC161 C THE STATEMENT BELOW WILL TRANSFER CONTROL TO STATEMENT 110 IF AN CONEC162 C END-OF-FILE WAS ENCOUNTERED ON THE INPUT DEVICE. IF NO END-OF- CONEC163 C FILE IS SENSED CONTROL IS ASSUMED BY STATEMENT 20 CONEC164 C CONEC165 C IF (EOF(INP)) 110,20 CONEC166 20 CONTINUE CONEC167 WRITE (IOUT,180) CONEC168 C CONEC169 C DATE AND TIME ARE CDC ROUTINES TO RETURN 10 CHARACTERS IN ONE CONEC170 C WORD WHICH CAN THEN BE PRINTED. THIS WILL PROBABLY HAVE TO BE CONEC171 C CHANGED (OR SIMPLY DELETED) ON OTHER EQUIPMENT. CONEC172 C CONEC173 CALL DATE (IDAT) CONEC174 CALL TIME (ITIM) CONEC175 WRITE (IOUT,190) ITIM,IDAT CONEC176 C CONEC177 WRITE (IOUT,200) (LINHED(I),I=1,20) CONEC178 WRITE (ICONCT,220) (LINHED(I),I=1,20) CONEC179 NUMSSB=0 CONEC180 C CONEC181 C NCON IS THE COUNT OF CONECT RECORDS WRITTEN ON TAPE4 CONEC182 C CONEC183 NCON=0 CONEC184 C CONEC185 C MAKE SURE INT IS AN EMPTY FILE CONEC186 C CONEC187 REWIND INT CONEC188 END FILE INT CONEC189 REWIND INT CONEC190 C CONEC191 C SUBROUTINE WORKER WILL READ THE ENTRY AND PRODUCE IMPLICIT CONEC192 C CONNECTIVITY ON FILE INT (TAPE3). IT RETURNS ON ANY OF THE CONEC193 C FOLLOWING - TER, END, END-OF-FILE, CONECT RECORD. IN CASE OF TER CONEC194 C RETURN TO WORKER IN CASE THERE IS ANOTHER CHAIN TO PROCESS. CONEC195 C CONEC196 30 CALL WORKER (JCODE,IFMT) CONEC197 IF (JCODE.EQ.1) GO TO 30 CONEC198 REWIND INT CONEC199 40 NIMP=0 CONEC200 READ (INT,210,END=80) NIMP,IATOM,(ICNIMP(I),I=1,NIMP) C C CONEC202 C THE STATEMENT BELOW WILL TRANSFER CONTROL TO STATEMENT 80 IF AN CONEC203 C END-OF-FILE WAS ENCOUNTERED ON THE INPUT DEVICE. IF NO END-OF- CONEC204 C FILE IS SENSED CONTROL IS ASSUMED BY STATEMENT 50 CONEC205 C CONEC206 C IF (EOF(INT)) 80,50 CONEC207 C CONEC208 C HAVE READ IMPLICIT CONECT INFORMATION. CONEC209 C MUST MERGE IN DISULFIDE BRIDGE CONNECTIONS IF THERE ARE ANY. CONEC210 C SRTCON WILL TAKE THE LAST NUMBER IN THE LIST OF BONDED ATOMS CONEC211 C (THE SULFUR ATOM NUMBER) AND PUT IT IN ITS PROPER PLACE IN CONEC212 C ASCENDING ORDER. CONEC213 C CONEC214 50 IF (NUMSSB.EQ.0) GO TO 80 CONEC215 DO 60 I=1,NUMSSB CONEC216 IF (ICOMP(ISSNAT(I),IATOM).EQ.0) GO TO 70 CONEC217 60 CONTINUE CONEC218 GO TO 80 CONEC219 70 NIMP=NIMP+1 CONEC220 IF (MOD(I,2).EQ.0) ICNIMP(NIMP)=ISSNAT(I-1) CONEC221 IF (MOD(I,2).EQ.1) ICNIMP(NIMP)=ISSNAT(I+1) CONEC222 CALL SRTCON (ICNIMP,NIMP) CONEC223 C CONEC224 C HAVE IMPLICIT CONECT INFORMATION WITH SSBONDS INCLUDED CONEC225 C IF NIMP IS NOT ZERO THERE ARE STILL MORE IMPLICIT CONECT RECORDS CONEC226 C TO PROCESS. CONEC227 C IF NIMP IS ZERO ALL IMPLICIT CONECT RECORDS HAVE BEEN PROCESSED. CONEC228 C IT IS STILL NECESSARY TO FINISH READING THE PROTEIN DATA BANK CONEC229 C ENTRY TO FIND ANY MORE EXPLICIT CONECTS AND TO GET POSITIONED CONEC230 C TO PROCESS MORE ENTRIES. CONEC231 C CONEC232 80 IF ((NIMP.NE.0).AND.(JCODE.EQ.4)) GO TO 140 CONEC233 IF ((NIMP.NE.0).AND.(JCODE.NE.4)) GO TO 120 CONEC234 IF ((NIMP.EQ.0).AND.(JCODE.EQ.4)) GO TO 90 CONEC235 IF ((NIMP.EQ.0).AND.(JCODE.EQ.2)) GO TO 100 CONEC236 IF ((NIMP.EQ.0).AND.(JCODE.EQ.3)) GO TO 100 CONEC237 IF ((NIMP.EQ.0).AND.(JCODE.EQ.5)) GO TO 110 CONEC238 C CONEC239 C COME HERE WITH EXPLICIT CONECT RECORD TO BE WRITTEN ON FILE CONEC240 C ICONCT CONEC241 C CONEC242 90 WRITE (ICONCT,220) (ICONRC(I),I=1,20) CONEC243 NCON=NCON+1 CONEC244 CALL WORKER (JCODE,IFMT) CONEC245 GO TO 80 CONEC246 C CONEC247 C COME HERE IF END RECORD OF THE ENTRY OR END-OF-FILE HAS BEEN CONEC248 C REACHED CONEC249 C CONEC250 100 CONTINUE CONEC251 WRITE (IOUT,230) NCON CONEC252 WRITE (ICONCT,240) NCON CONEC253 WRITE (ICONCT,250) CONEC254 END FILE ICONCT CONEC255 C DO NOT RESTART E.E.ABOLA 10/5/85 FOR BATCH JOBS GO TO 10 CONEC256 C CONEC257 C COME HERE IF THERE ARE NO MORE FILES TO PROCESS OR NO MORE INPUT CONEC258 C DATA RECORDS CONEC259 C CONEC260 110 WRITE (IOUT,260) CONEC261 STOP 1 CONEC262 C CONEC263 C COME HERE IF THERE IS AN IMPLICIT CONECT RECORD TO WRITE ON TAPE4 CONEC264 C AND NO EXPLICIT CONECT RECORD FOR THE SAME ATOM. CONEC265 C CONEC266 120 CONTINUE CONEC267 C CONEC268 C CHKORD WILL MAKE SURE THAT THE ATOM NUMBERS ARE IN ASCENDING CONEC269 C ORDER. IF NOT, AN ERROR MESSAGE WILL BE PRINTED ON OUTPUT CONEC270 C CONEC271 CALL CHKORD (IATOM,ICNIMP,NIMP) CONEC272 NUM=(NIMP+3)/4 DO 130 I=1,NUM ILOW=(I-1)*4+1 IUP=ILOW+3 IF(IUP.GT.NIMP) IUP=NIMP WRITE(ICONCT,270) IATOM,(ICNIMP(J),J=ILOW,IUP) NCON=NCON+1 130 CONTINUE GO TO 40 CONEC280 C CONEC281 C COME HERE IF THERE IS BOTH AN EXPLICIT AND IMPLICIT CONECT RECORD CONEC282 C PENDING. IF THEY ARE BOTH FOR THE SAME ATOM THEN COMPARE THEM CONEC283 C TO MAKE SURE THAT THEY ARE IDENTICAL. IF NOT, USE THE EXPLICIT CONEC284 C ONE FOUND IN THE ENTRY. CONEC285 C CONEC286 140 CONTINUE CONEC287 IF (ICONNS.LT.IATOM) GO TO 90 CONEC288 IF (ICONNS.GT.IATOM) GO TO 120 CONEC289 CALL CHKORD (IATOM,ICNIMP,NIMP) CONEC290 NUMIMP=(NIMP+3)/4 IF(IATOM.EQ.1182) WRITE(6,7777) NIMP,NUMIMP 7777 FORMAT(2I10) DO 150 I=1,NUMIMP ILOW=(I-1)*4+1 IUP=ILOW+3 IF(IUP.GT.NIMP) IUP=NIMP C REWIND ITEMP C WRITE (ITEMP,280) IATOM,(ICNIMP(J),J=ILOW,IUP) C REWIND ITEMP C READ (ITEMP,220) (IMPARR(J,I),J=1,20) ENCODE(80,280,LINE(1)) IATOM,(ICNIMP(J),J=ILOW,IUP) DECODE(80,220,LINE(1)) (IMPARR(J,I),J=1,20) 150 CONTINUE NUMEXP=0 160 NUMEXP=NUMEXP+1 DO 170 I=1,20 IEXARR(I,NUMEXP)=ICONRC(I) 170 CONTINUE WRITE(ICONCT,220) (ICONRC(I),I=1,20) NCON=NCON+1 CALL WORKER(JCODE,IFMT) IF((JCODE.EQ.4).AND.(ICONNS.EQ.IATOM)) GO TO 160 IF(NUMIMP.NE.NUMEXP) GO TO 172 DO 171 I=1,NUMEXP DO 171 J=1,20 IF(ICOMP(IMPARR(J,I),IEXARR(J,I)).NE.0) GO TO 172 171 CONTINUE GO TO 40 172 WRITE (IOUT,290) WRITE (IOUT,300) ((IEXARR(J,I),J=1,18),I=1,NUMEXP) WRITE (IOUT,310) WRITE (IOUT,300) ((IMPARR(J,I),J=1,18),I=1,NUMIMP) WRITE (IOUT,320) GO TO 40 C CONEC318 C CONEC319 C CONEC320 180 FORMAT (1H1,42HOUTPUT OF PROTEIN DATA BANK PROGRAM CONECT/) CONEC321 190 FORMAT (1X,7HRUN AT ,8A1,4H ON ,9A1) CONEC322 200 FORMAT (1X,20A4) CONEC323 210 FORMAT (11I5) CONEC324 220 FORMAT (20A4) CONEC325 230 FORMAT (52H0TOTAL NUMBER OF CONECT RECORDS WRITTEN ON TAPE4 IS ,I5CONEC326 1) CONEC327 240 FORMAT (I5,21H CONECT RECORDS ABOVE) CONEC328 250 FORMAT (3HEND) CONEC329 260 FORMAT (40H1END OF PROTEIN DATA BANK PROGRAM CONECT) CONEC330 270 FORMAT (6HCONECT,5I5) CONEC331 280 FORMAT (6HCONECT,11I5) CONEC332 290 FORMAT (76H0 CONFLICT BETWEEN IMPLICIT CONECT AND THAT FOUND IN PR 1OTEIN DATA BANK ENTRY/10H FOUND ) 300 FORMAT (1X,18A4) CONEC335 310 FORMAT (10H IMPLICIT) 320 FORMAT (13H USING FOUND) END CONEC337 SUBROUTINE WORKER (JCODEC,IFMT) CONEC338 C CONEC339 C THIS ROUTINE WILL GENERATE IMPLICIT CONNECTIVITY FOR ALL ATOMS CONEC340 C UP TO A TER RECORD. IT CALLS NXTGET TO GET EACH RESIDUE. NXTGET CONEC341 C CALLS NXTLIN WHICH RETURNS ONE ATOM OR HETATM RECORD AT A TIME. CONEC342 C IN ADDITION, NXTLIN WILL PROCESS CERTAIN OTHER RECORDS. CONEC343 C CONEC344 C WORKER IS ALSO CALLED BY THE MAIN PROGRAM WHEN THE EXPLICIT CONECTCONEC345 C RECORDS PRESENT IN THE DATA ARE BEING MERGED WITH THE IMPLICIT CONEC346 C CONECT RECORDS GENERATED BY THE PROGRAM. CONEC347 C CONEC348 C JCODEC= 0 (SET BY NXTLIN) FOR GOOD ATOM CONEC349 C 1 (SET BY NXTLIN) FOR TER CODE CONEC350 C 2 (SET BY NXTLIN) FOR END CODE CONEC351 C 3 (SET BY NXTLIN) FOR END-OF-FILE SENSED CONEC352 C 4 (SET BY NXTLIN) FOR CONECT RECORD CONEC353 C 5 (SET BY IMPLCN) FOR DOUBLE END-OF-FILE CONEC354 C CONEC355 C IFMT IS AN ARRAY STORING THE FORMAT USED TO READ ATOM AND HETATM CONEC356 C RECORDS FROM A PROTEIN DATA BANK ENTRY. IT IS DEFINED IN THE CONEC357 C MAIN PROGRAM AND USED IN SUBROUTINE NXTLIN. CONEC358 C CONEC359 C CONEC360 C THE FOLLOWING VARIABLES IN THIS ROUTINE ARE USED TO STORE CONEC361 C CHARACTERS AT 4 PER WORD CONEC362 C CONEC363 C IBLANK, ALL VARIABLES BEGINNING WITH ID, IFMT, INSC, INSN, CONEC364 C IRSTAB, IWAT, NALTC, NALTN, NAMC, NAMCC, NAMN, NAMNN, NAMO3, CONEC365 C NAMPP, NAMRSC, NAMRSN, NCALTS, NCHANC, NCHANN, NNALTS CONEC366 C CONEC367 COMMON /FILES/ INP,IOUT,IDATA,ITEMP,INT,ICONCT CONEC368 DIMENSION IFMT(20) CONEC369 DIMENSION ICONAT(50) DIMENSION NATOMC(200), NATOMN(200) CONEC371 DIMENSION NAMC(200), NAMN(200) CONEC372 DIMENSION NALTC(200), NALTN(200) CONEC373 DIMENSION XC(200), XN(200) CONEC374 DIMENSION YC(200), YN(200) CONEC375 DIMENSION ZC(200), ZN(200) CONEC376 DIMENSION NNSAVE(5), NCSAVE(5), NNALTS(5), NCALTS(5) CONEC377 DIMENSION XNSAVE(5), XCSAVE(5), YNSAVE(5), YCSAVE(5) CONEC378 DIMENSION ZNSAVE(5), ZCSAVE(5) CONEC379 C CONEC380 C IDFCON IS A LARGE ARRAY THAT CONTAINS ALL THE INFORMATION NEEDED CONEC381 C TO GENERATE IMPLICIT CONNECTIVITY. FOR COMPATIBILITY THERE CONEC382 C ARE MANY ARRAYS EQUIVALENCED TO IDFCON AND DATA STATEMENTS TO CONEC383 C COMPLETELY FILL THE ARRAY. THERE IS A LIST OF RESIDUES IN ARRAY CONEC384 C IRSTAB, AND INM1 AND IMN2 GIVE LOWER AND UPPER LIMITS FOR EACH CONEC385 C RESIDUE IN THE ARRAY IDFCON. THUS THE FOUR ARRAYS TOGETHER ARE CONEC386 C USED TO LOCATE THE INFORMATION FOR EACH RESIDUE ENCOUNTERED. CONEC387 C FOR EACH RESIDUE THERE ARE THE APPROPRIATE NUMBER OF COLUMNS CONEC388 C WITH THE ATOM NAME AT THE HEAD OF THE COLUMN AND A LIST OF ALL THECONEC389 C THE ATOMS TO WHICH IT IS CONNECTED BELOW. THIS ARRAY IS CONEC390 C SEARCHED AND ATOM NUMBERS FOUND ARE USED TO GENERATE THE IMPLICIT CONEC391 C CONNECTIVITY. EVERYTHING IS IN ASCENDING ORDER SO THAT CHECKS CANCONEC392 C BE MADE AGAINST THE PROTEIN DATA BANK ENTRY. CONEC393 C ALTERNATE ATOM NAMES CAN BE INCLUDED IN IDFCON (AS IN HIS). CONEC394 C FOR TRNA ENTRIES SEVERAL NUCLEOTIDES ARE COMBINED TO SAVE SPACE. CONEC395 C CONEC396 DIMENSION IRSTAB(46), INM1(46), INM2(46) DIMENSION IDFCON(10,1032) DIMENSION IDALA1(10,10) DIMENSION IDALA2(10,10) DIMENSION IDALA3(10,4) DIMENSION IDSER1(10,10) DIMENSION IDSER2(10,10) DIMENSION IDSER3(10,5) DIMENSION IDGLY1(10,10) DIMENSION IDGLY2(10,9) DIMENSION IDLEU1(10,10) DIMENSION IDLEU2(10,10) DIMENSION IDLEU3(10,10) DIMENSION IDLEU4(10,9) DIMENSION IDLYS1(10,10) DIMENSION IDLYS2(10,10) DIMENSION IDLYS3(10,10) DIMENSION IDLYS4(10,10) DIMENSION IDLYS5(10,4) DIMENSION IDVAL1(10,10) DIMENSION IDVAL2(10,10) DIMENSION IDVAL3(10,10) DIMENSION IDVAL4(10,4) DIMENSION IDTHR1(10,10) DIMENSION IDTHR2(10,10) DIMENSION IDTHR3(10,10) DIMENSION IDPRO1(10,10) DIMENSION IDPRO2(10,10) DIMENSION IDPRO3(10,10) DIMENSION IDASP1(10,10) DIMENSION IDASP2(10,10) DIMENSION IDASP3(10,7) DIMENSION IDGLU1(10,10) DIMENSION IDGLU2(10,10) DIMENSION IDGLU3(10,10) DIMENSION IDGLU4(10,2) DIMENSION IDILE1(10,10) DIMENSION IDILE2(10,10) DIMENSION IDILE3(10,10) DIMENSION IDILE4(10,9) DIMENSION IDASN1(10,10) DIMENSION IDASN2(10,10) DIMENSION IDASN3(10,10) DIMENSION IDASN4(10,1) DIMENSION IDARG1(10,10) DIMENSION IDARG2(10,10) DIMENSION IDARG3(10,10) DIMENSION IDARG4(10,10) DIMENSION IDARG5(10,6) DIMENSION IDGLN1(10,10) DIMENSION IDGLN2(10,10) DIMENSION IDGLN3(10,10) DIMENSION IDGLN4(10,6) DIMENSION IDPHE1(10,10) DIMENSION IDPHE2(10,10) DIMENSION IDPHE3(10,10) DIMENSION IDPHE4(10,8) DIMENSION IDTYR1(10,10) DIMENSION IDTYR2(10,10) DIMENSION IDTYR3(10,10) DIMENSION IDTYR4(10,9) DIMENSION IDCYS1(10,10) DIMENSION IDCYS2(10,10) DIMENSION IDCYS3(10,5) DIMENSION IDHIS1(10,10) DIMENSION IDHIS2(10,10) DIMENSION IDHIS3(10,10) DIMENSION IDHIS4(10,9) DIMENSION IDMET1(10,10) DIMENSION IDMET2(10,10) DIMENSION IDMET3(10,10) DIMENSION IDMET4(10,5) DIMENSION IDTRP1(10,10) DIMENSION IDTRP2(10,10) DIMENSION IDTRP3(10,10) DIMENSION IDTRP4(10,10) DIMENSION IDTRP5(10,3) DIMENSION IDGLX (10,10) DIMENSION IDASX (10,9) DIMENSION IDHEM1(10,10) DIMENSION IDHEM2(10,10) DIMENSION IDHEM3(10,10) DIMENSION IDHEM4(10,10) DIMENSION IDHEM5(10,10) DIMENSION IDHEM6(10,10) DIMENSION IDHEM7(10,10) DIMENSION IDHEM8(10,10) DIMENSION IDHEM9(10,10) DIMENSION IDHEM10(10,10) DIMENSION IDHEM11(10,8) DIMENSION IDNAD1(10,10) DIMENSION IDNAD2(10,10) DIMENSION IDNAD3(10,10) DIMENSION IDNAD4(10,10) DIMENSION IDNAD5(10,10) DIMENSION IDNAD6(10,10) DIMENSION IDNAD7(10,10) DIMENSION IDNAD8(10,10) DIMENSION IDNAD9(10,10) DIMENSION IDNAD10(10,10) DIMENSION IDAG1 (10,10) DIMENSION IDAG2 (10,10) DIMENSION IDAG3 (10,10) DIMENSION IDAG4 (10,10) DIMENSION IDAG5 (10,4) DIMENSION IDUC1 (10,10) DIMENSION IDUC2 (10,10) DIMENSION IDUC3 (10,4) DIMENSION IDPSU1(10,10) DIMENSION IDPSU2(10,10) DIMENSION IDPSU3(10,1) DIMENSION IDM2G1(10,10) DIMENSION IDM2G2(10,10) DIMENSION IDM2G3(10,6) DIMENSION IDPCA (10,9) DIMENSION IDHOH(10,3) DIMENSION IDDOD(10,3) EQUIVALENCE (IDFCON(1, 1),IDALA1(1,1)) EQUIVALENCE (IDFCON(1, 11),IDALA2(1,1)) EQUIVALENCE (IDFCON(1, 21),IDALA3(1,1)) EQUIVALENCE (IDFCON(1, 25),IDSER1(1,1)) EQUIVALENCE (IDFCON(1, 35),IDSER2(1,1)) EQUIVALENCE (IDFCON(1, 45),IDSER3(1,1)) EQUIVALENCE (IDFCON(1, 50),IDGLY1(1,1)) EQUIVALENCE (IDFCON(1, 60),IDGLY2(1,1)) EQUIVALENCE (IDFCON(1, 69),IDLEU1(1,1)) EQUIVALENCE (IDFCON(1, 79),IDLEU2(1,1)) EQUIVALENCE (IDFCON(1, 89),IDLEU3(1,1)) EQUIVALENCE (IDFCON(1, 99),IDLEU4(1,1)) EQUIVALENCE (IDFCON(1, 108),IDLYS1(1,1)) EQUIVALENCE (IDFCON(1, 118),IDLYS2(1,1)) EQUIVALENCE (IDFCON(1, 128),IDLYS3(1,1)) EQUIVALENCE (IDFCON(1, 138),IDLYS4(1,1)) EQUIVALENCE (IDFCON(1, 148),IDLYS5(1,1)) EQUIVALENCE (IDFCON(1, 152),IDVAL1(1,1)) EQUIVALENCE (IDFCON(1, 162),IDVAL2(1,1)) EQUIVALENCE (IDFCON(1, 172),IDVAL3(1,1)) EQUIVALENCE (IDFCON(1, 182),IDVAL4(1,1)) EQUIVALENCE (IDFCON(1, 186),IDTHR1(1,1)) EQUIVALENCE (IDFCON(1, 196),IDTHR2(1,1)) EQUIVALENCE (IDFCON(1, 206),IDTHR3(1,1)) EQUIVALENCE (IDFCON(1, 216),IDPRO1(1,1)) EQUIVALENCE (IDFCON(1, 226),IDPRO2(1,1)) EQUIVALENCE (IDFCON(1, 236),IDPRO3(1,1)) EQUIVALENCE (IDFCON(1, 246),IDASP1(1,1)) EQUIVALENCE (IDFCON(1, 256),IDASP2(1,1)) EQUIVALENCE (IDFCON(1, 266),IDASP3(1,1)) EQUIVALENCE (IDFCON(1, 273),IDGLU1(1,1)) EQUIVALENCE (IDFCON(1, 283),IDGLU2(1,1)) EQUIVALENCE (IDFCON(1, 293),IDGLU3(1,1)) EQUIVALENCE (IDFCON(1, 303),IDGLU4(1,1)) EQUIVALENCE (IDFCON(1, 305),IDILE1(1,1)) EQUIVALENCE (IDFCON(1, 315),IDILE2(1,1)) EQUIVALENCE (IDFCON(1, 325),IDILE3(1,1)) EQUIVALENCE (IDFCON(1, 335),IDILE4(1,1)) EQUIVALENCE (IDFCON(1, 344),IDASN1(1,1)) EQUIVALENCE (IDFCON(1, 354),IDASN2(1,1)) EQUIVALENCE (IDFCON(1, 364),IDASN3(1,1)) EQUIVALENCE (IDFCON(1, 374),IDASN4(1,1)) EQUIVALENCE (IDFCON(1, 375),IDARG1(1,1)) EQUIVALENCE (IDFCON(1, 385),IDARG2(1,1)) EQUIVALENCE (IDFCON(1, 395),IDARG3(1,1)) EQUIVALENCE (IDFCON(1, 405),IDARG4(1,1)) EQUIVALENCE (IDFCON(1, 415),IDARG5(1,1)) EQUIVALENCE (IDFCON(1, 421),IDGLN1(1,1)) EQUIVALENCE (IDFCON(1, 431),IDGLN2(1,1)) EQUIVALENCE (IDFCON(1, 441),IDGLN3(1,1)) EQUIVALENCE (IDFCON(1, 451),IDGLN4(1,1)) EQUIVALENCE (IDFCON(1, 457),IDPHE1(1,1)) EQUIVALENCE (IDFCON(1, 467),IDPHE2(1,1)) EQUIVALENCE (IDFCON(1, 477),IDPHE3(1,1)) EQUIVALENCE (IDFCON(1, 487),IDPHE4(1,1)) EQUIVALENCE (IDFCON(1, 495),IDTYR1(1,1)) EQUIVALENCE (IDFCON(1, 505),IDTYR2(1,1)) EQUIVALENCE (IDFCON(1, 515),IDTYR3(1,1)) EQUIVALENCE (IDFCON(1, 525),IDTYR4(1,1)) EQUIVALENCE (IDFCON(1, 534),IDCYS1(1,1)) EQUIVALENCE (IDFCON(1, 544),IDCYS2(1,1)) EQUIVALENCE (IDFCON(1, 554),IDCYS3(1,1)) EQUIVALENCE (IDFCON(1, 559),IDHIS1(1,1)) EQUIVALENCE (IDFCON(1, 569),IDHIS2(1,1)) EQUIVALENCE (IDFCON(1, 579),IDHIS3(1,1)) EQUIVALENCE (IDFCON(1, 589),IDHIS4(1,1)) EQUIVALENCE (IDFCON(1, 598),IDMET1(1,1)) EQUIVALENCE (IDFCON(1, 608),IDMET2(1,1)) EQUIVALENCE (IDFCON(1, 618),IDMET3(1,1)) EQUIVALENCE (IDFCON(1, 628),IDMET4(1,1)) EQUIVALENCE (IDFCON(1, 633),IDTRP1(1,1)) EQUIVALENCE (IDFCON(1, 643),IDTRP2(1,1)) EQUIVALENCE (IDFCON(1, 653),IDTRP3(1,1)) EQUIVALENCE (IDFCON(1, 663),IDTRP4(1,1)) EQUIVALENCE (IDFCON(1, 673),IDTRP5(1,1)) EQUIVALENCE (IDFCON(1, 676),IDGLX (1,1)) EQUIVALENCE (IDFCON(1, 686),IDASX (1,1)) EQUIVALENCE (IDFCON(1, 695),IDHEM1(1,1)) EQUIVALENCE (IDFCON(1, 705),IDHEM2(1,1)) EQUIVALENCE (IDFCON(1, 715),IDHEM3(1,1)) EQUIVALENCE (IDFCON(1, 725),IDHEM4(1,1)) EQUIVALENCE (IDFCON(1, 735),IDHEM5(1,1)) EQUIVALENCE (IDFCON(1, 745),IDHEM6(1,1)) EQUIVALENCE (IDFCON(1, 755),IDHEM7(1,1)) EQUIVALENCE (IDFCON(1, 765),IDHEM8(1,1)) EQUIVALENCE (IDFCON(1, 775),IDHEM9(1,1)) EQUIVALENCE (IDFCON(1, 785),IDHEM10(1,1)) EQUIVALENCE (IDFCON(1, 795),IDHEM11(1,1)) EQUIVALENCE (IDFCON(1, 803),IDNAD1(1,1)) EQUIVALENCE (IDFCON(1, 813),IDNAD2(1,1)) EQUIVALENCE (IDFCON(1, 823),IDNAD3(1,1)) EQUIVALENCE (IDFCON(1, 833),IDNAD4(1,1)) EQUIVALENCE (IDFCON(1, 843),IDNAD5(1,1)) EQUIVALENCE (IDFCON(1, 853),IDNAD6(1,1)) EQUIVALENCE (IDFCON(1, 863),IDNAD7(1,1)) EQUIVALENCE (IDFCON(1, 873),IDNAD8(1,1)) EQUIVALENCE (IDFCON(1, 883),IDNAD9(1,1)) EQUIVALENCE (IDFCON(1, 893),IDNAD10(1,1)) EQUIVALENCE (IDFCON(1, 903),IDAG1 (1,1)) EQUIVALENCE (IDFCON(1, 913),IDAG2 (1,1)) EQUIVALENCE (IDFCON(1, 923),IDAG3 (1,1)) EQUIVALENCE (IDFCON(1, 933),IDAG4 (1,1)) EQUIVALENCE (IDFCON(1, 943),IDAG5 (1,1)) EQUIVALENCE (IDFCON(1, 947),IDUC1 (1,1)) EQUIVALENCE (IDFCON(1, 957),IDUC2 (1,1)) EQUIVALENCE (IDFCON(1, 967),IDUC3 (1,1)) EQUIVALENCE (IDFCON(1, 971),IDPSU1(1,1)) EQUIVALENCE (IDFCON(1, 981),IDPSU2(1,1)) EQUIVALENCE (IDFCON(1, 991),IDPSU3(1,1)) EQUIVALENCE (IDFCON(1, 992),IDM2G1(1,1)) EQUIVALENCE (IDFCON(1,1002),IDM2G2(1,1)) EQUIVALENCE (IDFCON(1,1012),IDM2G3(1,1)) EQUIVALENCE (IDFCON(1,1018),IDPCA (1,1)) EQUIVALENCE (IDFCON(1,1027),IDHOH (1,1)) EQUIVALENCE (IDFCON(1,1030),IDDOD (1,1)) DATA NRSTAB/46/ DATA IRSTAB/ CONEC494 1 3HALA, 3HSER, 3HGLY, 3HLEU, 3HLYS, 3HVAL, 3HTHR, 3HPRO, 3HASP, CONEC495 2 3HGLU, 3HILE, 3HASN, 3HARG, 3HGLN, 3HPHE, 3HTYR, 3HCYS, 3HHIS, CONEC496 3 3HMET, 3HTRP, 3HGLX, 3HASX, 3HHEM, 3HNAD, 3HUNK, 3HGAM, 3HDEL, CONEC497 4 3HEPS, 3H A, 3H G, 3H C, 3H U, 3H2MG, 3HH2U, 3HM2G, 3HOMC, CONEC498 5 3HOMG, 3H YG, 3HPSU, 3H5MC, 3H7MG, 3H5MU, 3H1MA, 3HPCA, 3HHOH, 6 3HDOD/ DATA INM1/ 1 1, 25, 50, 69, 108, 152, 186, 216, 246, 2 273, 305, 344, 375, 421, 457, 495, 534, 559, 3 598, 633, 676, 686, 695, 803, 50, 69, 275, 4 108, 903, 903, 947, 947, 992, 947, 992, 947, 5 903, 903, 971, 947, 903, 947, 903, 1018, 1027, 6 1030/ DATA INM2/ 1 24, 49, 68, 107, 151, 185, 215, 245, 272, 2 304, 343, 374, 420, 456, 494, 533, 558, 597, 3 632, 675, 685, 694, 803, 902, 68, 107, 306, 4 151, 946, 946, 970, 970, 1017, 970, 1017, 970, 5 946, 946, 991, 970, 946, 970, 946, 1026, 1029, 6 1032/ DATA IDALA1/ $4H N ,4H CA ,4H H ,4H D ,4H1H ,4H1D ,4H2H ,4H2D ,4H3H , $4H3D , $4H CA ,4H N ,4H C ,4H CB ,4H HA ,4H DA , 0, 0, 0,0, $4H C ,4H CA ,4H O ,4H OXT, 0, 0, 0, 0, 0,0, $4H O ,4H C , 0, 0, 0, 0, 0, 0, 0,0, $4H CB ,4H CA ,4H1HB ,4H1DB ,4H2HB ,4H2DB ,4H3HB ,4H3DB , 0,0, $4H OXT,4H C ,4H HXT,4H DXT, 0, 0, 0, 0, 0,0, $4H H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1D ,4H N , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDALA2/ $4H2H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H HA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H DA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H1HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H1DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDALA3/ $4H3HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H3DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H HXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0, $4H DXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDSER1/ $4H N ,4H CA ,4H H ,4H D ,4H1H ,4H1D ,4H2H ,4H2D ,4H3H , $4H3D , $4H CA ,4H N ,4H C ,4H CB ,4H HA ,4H DA , 0, 0, 0,0, $4H C ,4H CA ,4H O ,4H OXT, 0, 0, 0, 0, 0,0, $4H O ,4H C , 0, 0, 0, 0, 0, 0, 0,0, $4H CB ,4H CA ,4H OG ,4H1HB ,4H1DB ,4H2HB ,4H2DB , 0, 0,0, $4H OG ,4H CB ,4H HG ,4H DG , 0, 0, 0, 0, 0,0, $4H OXT,4H C ,4H HXT,4H DXT, 0, 0, 0, 0, 0,0, $4H H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1H ,4H N , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDSER2/ $4H1D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H HA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H DA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H1HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H1DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDSER3/ $4H2DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H HG ,4H OG , 0, 0, 0, 0, 0, 0, 0,0, $4H DG ,4H OG , 0, 0, 0, 0, 0, 0, 0,0, $4H HXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0, $4H DXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDGLY1/ $4H N ,4H CA ,4H H ,4H D ,4H1H ,4H1D ,4H2H ,4H2D ,4H3H , $4H3D , $4H CA ,4H N ,4H C ,4H1HA ,4H1DA ,4H2HA ,4H2DA , 0, 0,0, $4H C ,4H CA ,4H O , 0, 0, 0, 0, 0, 0,0, $4H O ,4H C , 0, 0, 0, 0, 0, 0, 0,0, $4H OXT,4H C ,4H HXT,4H DXT, 0, 0, 0, 0, 0,0, $4H H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2H ,4H N , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDGLY2/ $4H2D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1HA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H1DA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H2HA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H2DA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H HXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0, $4H DXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDLEU1/ $4H N ,4H CA ,4H H ,4H D ,4H1H ,4H1D ,4H2H ,4H2D ,4H3H , $4H3D , $4H CA ,4H N ,4H C ,4H CB ,4H HA ,4H DA , 0, 0, 0,0, $4H C ,4H CA ,4H O ,4H OXT, 0, 0, 0, 0, 0,0, $4H O ,4H C , 0, 0, 0, 0, 0, 0, 0,0, $4H CB ,4H CA ,4H CG ,4H1HB ,4H1DB ,4H2HB ,4H2DB , 0, 0,0, $4H CG ,4H CB ,4H CD1,4HCD2 ,4H HG ,4H DG , 0, 0, 0,0, $4H CD1,4H CG ,4H1HD1,4H1DD1,4H2HD1,4H2DD1,4H3HD1,4H3DD1, 0,0, $4H CD2,4H CG ,4H1HD2,4H1DD2,4H2HD2,4H2DD2,4H3HD2,4H3DD2, 0,0, $4H OXT,4H C ,4H HXT,4H DXT, 0, 0, 0, 0, 0,0, $4H H ,4H N , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDLEU2/ $4H D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H HA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H DA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H1HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDLEU3/ $4H1DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H HG ,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H DG ,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H1HD1,4H CD1, 0, 0, 0, 0, 0, 0, 0,0, $4H1DD1,4H CD1, 0, 0, 0, 0, 0, 0, 0,0, $4H2HD1,4H CD1, 0, 0, 0, 0, 0, 0, 0,0, $4H2DD1,4H CD1, 0, 0, 0, 0, 0, 0, 0,0, $4H3HD1,4H CD1, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDLEU4/ $4H3DD1,4H CD1, 0, 0, 0, 0, 0, 0, 0,0, $4H1HD2,4H CD2, 0, 0, 0, 0, 0, 0, 0,0, $4H1DD2,4H CD2, 0, 0, 0, 0, 0, 0, 0,0, $4H2HD2,4H CD2, 0, 0, 0, 0, 0, 0, 0,0, $4H2DD2,4H CD2, 0, 0, 0, 0, 0, 0, 0,0, $4H3HD2,4H CD2, 0, 0, 0, 0, 0, 0, 0,0, $4H3DD2,4H CD2, 0, 0, 0, 0, 0, 0, 0,0, $4H HXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0, $4H DXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDLYS1/ $4H N ,4H CA ,4H H ,4H D ,4H1H ,4H1D ,4H2H ,4H2D ,4H3H , $4H3D , $4H CA ,4H N ,4H C ,4H CB ,4H HA ,4H DA , 0, 0, 0,0, $4H C ,4H CA ,4H O ,4H OXT, 0, 0, 0, 0, 0,0, $4H O ,4H C , 0, 0, 0, 0, 0, 0, 0,0, $4H CB ,4H CA ,4H CG ,4H1HB ,4H1DB ,4H2HB ,4H2DB , 0, 0,0, $4H CG ,4H CB ,4H CD ,4H1HG ,4H1DG ,4H2HG ,4H2DG , 0, 0,0, $4H CD ,4H CG ,4H CE ,4H1HD ,4H1DD ,4H2HD ,4H2DD , 0, 0,0, $4H CE ,4H CD ,4H NZ ,4H1HE ,4H1DE ,4H2HE ,4H2DE , 0, 0,0, $4H NZ ,4H CE ,4H1HZ ,4H1DZ ,4H2HZ ,4H2DZ ,4H3HZ ,4H3DZ , 0,0, $4H OXT,4H C ,4H HXT,4H DXT, 0, 0, 0, 0, 0,0/ DATA IDLYS2/ $4H H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H HA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H DA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDLYS3/ $4H1HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H1DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H1HG ,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H1DG ,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H2HG ,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H2DG ,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H1HD ,4H CD , 0, 0, 0, 0, 0, 0, 0,0, $4H1DD ,4H CD , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDLYS4/ $4H2HD ,4H CD , 0, 0, 0, 0, 0, 0, 0,0, $4H2DD ,4H CD , 0, 0, 0, 0, 0, 0, 0,0, $4H1HE ,4H CE , 0, 0, 0, 0, 0, 0, 0,0, $4H1DE ,4H CE , 0, 0, 0, 0, 0, 0, 0,0, $4H2HE ,4H CE , 0, 0, 0, 0, 0, 0, 0,0, $4H2DE ,4H CE , 0, 0, 0, 0, 0, 0, 0,0, $4H1HZ ,4H NZ , 0, 0, 0, 0, 0, 0, 0,0, $4H1DZ ,4H NZ , 0, 0, 0, 0, 0, 0, 0,0, $4H2HZ ,4H NZ , 0, 0, 0, 0, 0, 0, 0,0, $4H2DZ ,4H NZ , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDLYS5/ $4H3HZ ,4H NZ , 0, 0, 0, 0, 0, 0, 0,0, $4H3DZ ,4H NZ , 0, 0, 0, 0, 0, 0, 0,0, $4H HXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0, $4H DXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDVAL1/ $4H N ,4H CA ,4H H ,4H D ,4H1H ,4H1D ,4H2H ,4H2D ,4H3H , $4H3D , $4H CA ,4H N ,4H C ,4H CB ,4H HA ,4H DA , 0, 0, 0,0, $4H C ,4H CA ,4H O ,4H OXT, 0, 0, 0, 0, 0,0, $4H O ,4H C , 0, 0, 0, 0, 0, 0, 0,0, $4H CB ,4H CA ,4H CG1,4H CG2,4H HB ,4H DB , 0, 0, 0,0, $4H CG1,4H CB ,4H1HG1,4H1DG1,4H2HG1,4H2DG1,4H3HG1,4H3DG1, 0,0, $4H CG2,4H CB ,4H1HG2,4H1DG2,4H2HG2,4H2DG2,4H3HG2,4H3DG2, 0,0, $4H OXT,4H C ,4H HXT,4H DXT, 0, 0, 0, 0, 0,0, $4H H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H D ,4H N , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDVAL2/ $4H1H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H HA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H DA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDVAL3/ $4H1HG1,4H CG1, 0, 0, 0, 0, 0, 0, 0,0, $4H1DG1,4H CG1, 0, 0, 0, 0, 0, 0, 0,0, $4H2HG1,4H CG1, 0, 0, 0, 0, 0, 0, 0,0, $4H2DG1,4H CG1, 0, 0, 0, 0, 0, 0, 0,0, $4H3HG1,4H CG1, 0, 0, 0, 0, 0, 0, 0,0, $4H3DG1,4H CG1, 0, 0, 0, 0, 0, 0, 0,0, $4H1HG2,4H CG2, 0, 0, 0, 0, 0, 0, 0,0, $4H1DG2,4H CG2, 0, 0, 0, 0, 0, 0, 0,0, $4H2HG2,4H CG2, 0, 0, 0, 0, 0, 0, 0,0, $4H2DG2,4H CG2, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDVAL4/ $4H3HG2,4H CG2, 0, 0, 0, 0, 0, 0, 0,0, $4H3DG2,4H CG2, 0, 0, 0, 0, 0, 0, 0,0, $4H HXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0, $4H DXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDTHR1/ $4H N ,4H CA ,4H H ,4H D ,4H1H ,4H1D ,4H2H ,4H2D ,4H3H , $4H3D , $4H CA ,4H N ,4H C ,4H CB ,4H HA ,4H DA , 0, 0, 0,0, $4H C ,4H CA ,4H O ,4H OXT, 0, 0, 0, 0, 0,0, $4H O ,4H C , 0, 0, 0, 0, 0, 0, 0,0, $4H CB ,4H CA ,4H OG1,4H CG2,4H HB ,4H DB , 0, 0, 0,0, $4H OG1,4H CB ,4H HG1,4H DG1, 0, 0, 0, 0, 0,0, $4H CG2,4H CB ,4H1HG2,4H1DG2,4H2HG2,4H2DG2,4H3HG2,4H3DG2, 0,0, $4H OXT,4H C ,4H HXT,4H DXT, 0, 0, 0, 0, 0,0, $4H H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H D ,4H N , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDTHR2/ $4H1H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H HA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H DA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDTHR3/ $4H HG1,4H OG1, 0, 0, 0, 0, 0, 0, 0,0, $4H DG1,4H OG1, 0, 0, 0, 0, 0, 0, 0,0, $4H1HG2,4H CG2, 0, 0, 0, 0, 0, 0, 0,0, $4H1DG2,4H CG2, 0, 0, 0, 0, 0, 0, 0,0, $4H2HG2,4H CG2, 0, 0, 0, 0, 0, 0, 0,0, $4H2DG2,4H CG2, 0, 0, 0, 0, 0, 0, 0,0, $4H3HG2,4H CG2, 0, 0, 0, 0, 0, 0, 0,0, $4H3DG2,4H CG2, 0, 0, 0, 0, 0, 0, 0,0, $4H HXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0, $4H DXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDPRO1/ $4H N ,4H CA ,4H CD ,4H H ,4H D ,4H1H ,4H1D ,4H2H ,4H2D ,0, $4H CA ,4H N ,4H C ,4H CB ,4H HA ,4H DA , 0, 0, 0,0, $4H C ,4H CA ,4H O ,4H OXT, 0, 0, 0, 0, 0,0, $4H O ,4H C , 0, 0, 0, 0, 0, 0, 0,0, $4H CB ,4H CA ,4H CG ,4H1HB ,4H1DB ,4H2HB ,4H2DB , 0, 0,0, $4H CG ,4H CB ,4H CD ,4H1HG ,4H1DG ,4H2HG ,4H2DG , 0, 0,0, $4H CD ,4H N ,4H CG ,4H1HD ,4H1DD ,4H2HD ,4H2DD , 0, 0,0, $4H OXT,4H C ,4H HXT,4H DXT, 0, 0, 0, 0, 0,0, $4H H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H D ,4H N , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDPRO2/ $4H1H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H HA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H DA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H1HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H1DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDPRO3/ $4H1HG ,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H1DG ,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H2HG ,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H2DG ,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H1HD ,4H CD , 0, 0, 0, 0, 0, 0, 0,0, $4H1DD ,4H CD , 0, 0, 0, 0, 0, 0, 0,0, $4H2HD ,4H CD , 0, 0, 0, 0, 0, 0, 0,0, $4H2DD ,4H CD , 0, 0, 0, 0, 0, 0, 0,0, $4H HXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0, $4H DXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDASP1/ $4H N ,4H CA ,4H H ,4H D ,4H1H ,4H1D ,4H2H ,4H2D ,4H3H , $4H3D , $4H CA ,4H N ,4H C ,4H CB ,4H HA ,4H DA , 0, 0, 0,0, $4H C ,4H CA ,4H O ,4H OXT, 0, 0, 0, 0, 0,0, $4H O ,4H C , 0, 0, 0, 0, 0, 0, 0,0, $4H CB ,4H CA ,4H CG ,4H1HB ,4H1DB ,4H2HB ,4H2DB , 0, 0,0, $4H CG ,4H CB ,4H OD1,4H OD2, 0, 0, 0, 0, 0,0, $4H OD1,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H OD2,4H CG ,4H HD2,4H DD2, 0, 0, 0, 0, 0,0, $4H OXT,4H C ,4H HXT,4H DXT, 0, 0, 0, 0, 0,0, $4H H ,4H N , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDASP2/ $4H D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H HA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H DA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H1HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDASP3/ $4H1DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H HD2,4H OD2, 0, 0, 0, 0, 0, 0, 0,0, $4H DD2,4H OD2, 0, 0, 0, 0, 0, 0, 0,0, $4H HXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0, $4H DXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDGLU1/ $4H N ,4H CA ,4H H ,4H D ,4H1H ,4H1D ,4H2H ,4H2D ,4H3H , $4H3D , $4H CA ,4H N ,4H C ,4H CB ,4H HA ,4H DA , 0, 0, 0,0, $4H C ,4H CA ,4H O ,4H OXT, 0, 0, 0, 0, 0,0, $4H O ,4H C , 0, 0, 0, 0, 0, 0, 0,0, $4H CB ,4H CA ,4H CG ,4H1HB ,4H1DB ,4H2HB ,4H2DB , 0, 0,0, $4H CG ,4H CB ,4H CD ,4H1HG ,4H1DG ,4H2HG ,4H2DG , 0, 0,0, $4H CD ,4H CG ,4H OE1,4H OE2, 0, 0, 0, 0, 0,0, $4H OE1,4H CD , 0, 0, 0, 0, 0, 0, 0,0, $4H OE2,4H CD ,4H HE2,4H DE2, 0, 0, 0, 0, 0,0, $4H OXT,4H C ,4H HXT,4H DXT, 0, 0, 0, 0, 0,0/ DATA IDGLU2/ $4H H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H HA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H DA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDGLU3/ $4H1HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H1DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H1HG ,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H1DG ,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H2HG ,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H2DG ,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H HE2,4H OE2, 0, 0, 0, 0, 0, 0, 0,0, $4H DE2,4H OE2, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDGLU4/ $4H HXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0, $4H DXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDILE1/ $4H N ,4H CA ,4H H ,4H D ,4H1H ,4H1D ,4H2H ,4H2D ,4H3H , $4H3D , $4H CA ,4H N ,4H C ,4H CB ,4H HA ,4H DA , 0, 0, 0,0, $4H C ,4H CA ,4H O ,4H OXT, 0, 0, 0, 0, 0,0, $4H O ,4H C , 0, 0, 0, 0, 0, 0, 0,0, $4H CB ,4H CA ,4H CG1,4H CG2,4H HB ,4H DB , 0, 0, 0,0, $4H CG1,4H CB ,4H CD1,4H1HG1,4H1DG1,4H2HG1,4H2DG1, 0, 0,0, $4H CG2,4H CB ,4H1HG2,4H1DG2,4H2HG2,4H2DG2,4H3HG2,4H3DG2, 0,0, $4H CD1,4H CG1,4H1HD1,4H1DD1,4H2HD1,4H2DD1,4H3HD1,4H3DD1, 0,0, $4H OXT,4H C ,4H HXT,4H DXT, 0, 0, 0, 0, 0,0, $4H H ,4H N , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDILE2/ $4H D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H HA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H DA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDILE3/ $4H DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H1HG1,4H CG1, 0, 0, 0, 0, 0, 0, 0,0, $4H1DG1,4H CG1, 0, 0, 0, 0, 0, 0, 0,0, $4H2HG1,4H CG1, 0, 0, 0, 0, 0, 0, 0,0, $4H2DG1,4H CG1, 0, 0, 0, 0, 0, 0, 0,0, $4H1HG2,4H CG2, 0, 0, 0, 0, 0, 0, 0,0, $4H1DG2,4H CG2, 0, 0, 0, 0, 0, 0, 0,0, $4H2HG2,4H CG2, 0, 0, 0, 0, 0, 0, 0,0, $4H2DG2,4H CG2, 0, 0, 0, 0, 0, 0, 0,0, $4H3HG2,4H CG2, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDILE4/ $4H3DG2,4H CG2, 0, 0, 0, 0, 0, 0, 0,0, $4H1HD1,4H CD1, 0, 0, 0, 0, 0, 0, 0,0, $4H1DD1,4H CD1, 0, 0, 0, 0, 0, 0, 0,0, $4H2HD1,4H CD1, 0, 0, 0, 0, 0, 0, 0,0, $4H2DD1,4H CD1, 0, 0, 0, 0, 0, 0, 0,0, $4H3HD1,4H CD1, 0, 0, 0, 0, 0, 0, 0,0, $4H3DD1,4H CD1, 0, 0, 0, 0, 0, 0, 0,0, $4H HXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0, $4H DXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDASN1/ $4H N ,4H CA ,4H H ,4H D ,4H1H ,4H1D ,4H2H ,4H2D ,4H3H , $4H3D , $4H CA ,4H N ,4H C ,4H CB ,4H HA ,4H DA , 0, 0, 0,0, $4H C ,4H CA ,4H O ,4H OXT, 0, 0, 0, 0, 0,0, $4H O ,4H C , 0, 0, 0, 0, 0, 0, 0,0, $4H CB ,4H CA ,4H CG ,4H1HB ,4H1DB ,4H2HB ,4H2DB , 0, 0,0, $4H CG ,4H CB ,4H OD1,4H AD1,4H ND2,4H AD2, 0, 0, 0,0, $4H OD1,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H AD1,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H ND2,4H CG ,4H1HD2,4H1DD2,4H2HD2,4H2DD2, 0, 0, 0,0, $4H AD2,4H CG , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDASN2/ $4H OXT,4H C ,4H HXT,4H DXT, 0, 0, 0, 0, 0,0, $4H H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H HA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDASN3/ $4H DA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H1HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H1DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H1HD2,4H ND2, 0, 0, 0, 0, 0, 0, 0,0, $4H1DD2,4H ND2, 0, 0, 0, 0, 0, 0, 0,0, $4H2HD2,4H ND2, 0, 0, 0, 0, 0, 0, 0,0, $4H2DD2,4H ND2, 0, 0, 0, 0, 0, 0, 0,0, $4H HXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDASN4/ $4H DXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDARG1/ $4H N ,4H CA ,4H H ,4H D ,4H1H ,4H1D ,4H2H ,4H2D ,4H3H , $4H3D , $4H CA ,4H N ,4H C ,4H CB ,4H HA ,4H DA , 0, 0, 0,0, $4H C ,4H CA ,4H O ,4H OXT, 0, 0, 0, 0, 0,0, $4H O ,4H C , 0, 0, 0, 0, 0, 0, 0,0, $4H CB ,4H CA ,4H CG ,4H1HB ,4H1DB ,4H2HB ,4H2DB , 0, 0,0, $4H CG ,4H CB ,4H CD ,4H1HG ,4H1DG ,4H2HG ,4H2DG , 0, 0,0, $4H CD ,4H CG ,4H NE ,4H1HD ,4H1DD ,4H2HD ,4H2DD , 0, 0,0, $4H NE ,4H CD ,4H CZ ,4H HE ,4H DE , 0, 0, 0, 0,0, $4H CZ ,4H NE ,4H NH1,4H NH2, 0, 0, 0, 0, 0,0, $4H NH1,4H CZ ,4H1HH1,4H1DH1,4H2HH1,4H2DH1, 0, 0, 0,0/ DATA IDARG2/ $4H NH2,4H CZ ,4H1HH2,4H1DH2,4H2HH2,4H2DH2, 0, 0, 0,0, $4H OXT,4H C ,4H HXT,4H DXT, 0, 0, 0, 0, 0,0, $4H H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3D ,4H N , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDARG3/ $4H HA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H DA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H1HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H1DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H1HG ,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H1DG ,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H2HG ,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H2DG ,4H CG , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDARG4/ $4H1HD ,4H CD , 0, 0, 0, 0, 0, 0, 0,0, $4H1DD ,4H CD , 0, 0, 0, 0, 0, 0, 0,0, $4H2HD ,4H CD , 0, 0, 0, 0, 0, 0, 0,0, $4H2DD ,4H CD , 0, 0, 0, 0, 0, 0, 0,0, $4H HE ,4H NE , 0, 0, 0, 0, 0, 0, 0,0, $4H DE ,4H NE , 0, 0, 0, 0, 0, 0, 0,0, $4H1HH1,4H NH1, 0, 0, 0, 0, 0, 0, 0,0, $4H1DH1,4H NH1, 0, 0, 0, 0, 0, 0, 0,0, $4H2HH1,4H NH1, 0, 0, 0, 0, 0, 0, 0,0, $4H2DH1,4H NH1, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDARG5/ $4H1HH2,4H NH2, 0, 0, 0, 0, 0, 0, 0,0, $4H1DH2,4H NH2, 0, 0, 0, 0, 0, 0, 0,0, $4H2HH2,4H NH2, 0, 0, 0, 0, 0, 0, 0,0, $4H2DH2,4H NH2, 0, 0, 0, 0, 0, 0, 0,0, $4H HXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0, $4H OXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDGLN1/ $4H N ,4H CA ,4H H ,4H D ,4H1H ,4H1D ,4H2H ,4H2D ,4H3H , $4H3D , $4H CA ,4H N ,4H C ,4H CB ,4H HA ,4H DA , 0, 0, 0,0, $4H C ,4H CA ,4H O ,4H OXT, 0, 0, 0, 0, 0,0, $4H O ,4H C , 0, 0, 0, 0, 0, 0, 0,0, $4H CB ,4H CA ,4H CG ,4H1HB ,4H1DB ,4H2HB ,4H2DB , 0, 0,0, $4H CG ,4H CB ,4H CD ,4H1HG ,4H1DG ,4H2HG ,4H2DG , 0, 0,0, $4H CD ,4H CG ,4H OE1,4H AE1,4H NE2,4H AE2, 0, 0, 0,0, $4H OE1,4H CD , 0, 0, 0, 0, 0, 0, 0,0, $4H AE1,4H CD , 0, 0, 0, 0, 0, 0, 0,0, $4H NE2,4H CD ,4H1HE2,4H1DE2,4H2HE2,4H2DE2, 0, 0, 0,0/ DATA IDGLN2/ $4H AE2,4H CD , 0, 0, 0, 0, 0, 0, 0,0, $4H OXT,4H C ,4H HXT,4H DXT, 0, 0, 0, 0, 0,0, $4H H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3D ,4H N , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDGLN3/ $4H HA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H DA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H1HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H1DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H1HG ,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H1DG ,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H2HG ,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H2DG ,4H CG , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDGLN4/ $4H1HE2,4H NE2, 0, 0, 0, 0, 0, 0, 0,0, $4H1DE2,4H NE2, 0, 0, 0, 0, 0, 0, 0,0, $4H2HE2,4H NE2, 0, 0, 0, 0, 0, 0, 0,0, $4H2DE2,4H NE2, 0, 0, 0, 0, 0, 0, 0,0, $4H HXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0, $4H DXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDPHE1/ $4H N ,4H CA ,4H H ,4H D ,4H1H ,4H1D ,4H2H ,4H2D ,4H3H , $4H3D , $4H CA ,4H N ,4H C ,4H CB ,4H HA ,4H DA , 0, 0, 0,0, $4H C ,4H CA ,4H O ,4H OXT, 0, 0, 0, 0, 0,0, $4H O ,4H C , 0, 0, 0, 0, 0, 0, 0,0, $4H CB ,4H CA ,4H CG ,4H1HB ,4H1DB ,4H2HB ,4H2DB , 0, 0,0, $4H CG ,4H CB ,4H CD1,4H CD2, 0, 0, 0, 0, 0,0, $4H CD1,4H CG ,4H CE1,4H HD1,4H DD1, 0, 0, 0, 0,0, $4H CD2,4H CG ,4H CE2,4H HD2,4H DD2, 0, 0, 0, 0,0, $4H CE1,4H CD1,4H CZ ,4H HE1,4H DE1, 0, 0, 0, 0,0, $4H CE2,4H CD2,4H CZ ,4H HE2,4H DE2, 0, 0, 0, 0,0/ DATA IDPHE2/ $4H CZ ,4H CE1,4H CE2,4H HZ ,4H DZ , 0, 0, 0, 0,0, $4H OXT,4H C ,4H HXT,4H DXT, 0, 0, 0, 0, 0,0, $4H H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3D ,4H N , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDPHE3/ $4H HA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H DA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H1HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H1DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H HD1,4H CD1, 0, 0, 0, 0, 0, 0, 0,0, $4H DD1,4H CD1, 0, 0, 0, 0, 0, 0, 0,0, $4H HD2,4H CD2, 0, 0, 0, 0, 0, 0, 0,0, $4H DD2,4H CD2, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDPHE4/ $4H HE1,4H CE1, 0, 0, 0, 0, 0, 0, 0,0, $4H DE1,4H CE1, 0, 0, 0, 0, 0, 0, 0,0, $4H HE2,4H CE2, 0, 0, 0, 0, 0, 0, 0,0, $4H DE2,4H CE2, 0, 0, 0, 0, 0, 0, 0,0, $4H HZ ,4H CZ , 0, 0, 0, 0, 0, 0, 0,0, $4H DZ ,4H CZ , 0, 0, 0, 0, 0, 0, 0,0, $4H HXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0, $4H DXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDTYR1/ $4H N ,4H CA ,4H H ,4H D ,4H1H ,4H1D ,4H2H ,4H2D ,4H3H , $4H3D , $4H CA ,4H N ,4H C ,4H CB ,4H HA ,4H DA , 0, 0, 0,0, $4H C ,4H CA ,4H O ,4H OXT, 0, 0, 0, 0, 0,0, $4H O ,4H C , 0, 0, 0, 0, 0, 0, 0,0, $4H CB ,4H CA ,4H CG ,4H1HB ,4H1DB ,4H2HB ,4H2DB , 0, 0,0, $4H CG ,4H CB ,4H CD1,4H CD2, 0, 0, 0, 0, 0,0, $4H CD1,4H CG ,4H CE1,4H HD1,4H DD1, 0, 0, 0, 0,0, $4H CD2,4H CG ,4H CE2,4H HD2,4H DD2, 0, 0, 0, 0,0, $4H CE1,4H CD1,4H CZ ,4H HE1,4H DE1, 0, 0, 0, 0,0, $4H CE2,4H CD2,4H CZ ,4H HE2,4H DE2, 0, 0, 0, 0,0/ DATA IDTYR2/ $4H CZ ,4H CE1,4H CE2,4H OH , 0, 0, 0, 0, 0,0, $4H OH ,4H CZ ,4H HH ,4H DH , 0, 0, 0, 0, 0,0, $4H OXT,4H C ,4H HXT,4H DXT, 0, 0, 0, 0, 0,0, $4H H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3H ,4H N , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDTYR3/ $4H3D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H HA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H DA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H1HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H1DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H HD1,4H CD1, 0, 0, 0, 0, 0, 0, 0,0, $4H DD1,4H CD1, 0, 0, 0, 0, 0, 0, 0,0, $4H HD2,4H CD2, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDTYR4/ $4H DD2,4H CD2, 0, 0, 0, 0, 0, 0, 0,0, $4H HE1,4H CE1, 0, 0, 0, 0, 0, 0, 0,0, $4H DE1,4H CE1, 0, 0, 0, 0, 0, 0, 0,0, $4H HE2,4H CE2, 0, 0, 0, 0, 0, 0, 0,0, $4H DE2,4H CE2, 0, 0, 0, 0, 0, 0, 0,0, $4H HH ,4H OH , 0, 0, 0, 0, 0, 0, 0,0, $4H DH ,4H OH , 0, 0, 0, 0, 0, 0, 0,0, $4H HXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0, $4H DXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDCYS1/ $4H N ,4H CA ,4H H ,4H D ,4H1H ,4H1D ,4H2H ,4H2D ,4H3H , $4H3D , $4H CA ,4H N ,4H C ,4H CB ,4H HA ,4H DA , 0, 0, 0,0, $4H C ,4H CA ,4H O ,4H OXT, 0, 0, 0, 0, 0,0, $4H O ,4H C , 0, 0, 0, 0, 0, 0, 0,0, $4H CB ,4H CA ,4H SG ,4H1HB ,4H1DB ,4H2HB ,4H2DB , 0, 0,0, $4H SG ,4H CB ,4H HG ,4H DG , 0, 0, 0, 0, 0,0, $4H OXT,4H C ,4H HXT,4H DXT, 0, 0, 0, 0, 0,0, $4H H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1H ,4H N , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDCYS2/ $4H1D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H HA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H DA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H1HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H1DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDCYS3/ $4H2DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H HG ,4H SG , 0, 0, 0, 0, 0, 0, 0,0, $4H DG ,4H SG , 0, 0, 0, 0, 0, 0, 0,0, $4H HXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0, $4H DXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDHIS1/ $4H N ,4H CA ,4H H ,4H D ,4H1H ,4H1D ,4H2H ,4H2D ,4H3H , $4H3D , $4H CA ,4H N ,4H C ,4H CB ,4H HA ,4H DA , 0, 0, 0,0, $4H C ,4H CA ,4H O ,4H OXT, 0, 0, 0, 0, 0,0, $4H O ,4H C , 0, 0, 0, 0, 0, 0, 0,0, $4H CB ,4H CA ,4H CG ,4H1HB ,4H1DB ,4H2HB ,4H2DB , 0, 0,0, $4H CG ,4H CB ,4H ND1,4H AD1,4H CD2,4H AD2, 0, 0, 0,0, $4H ND1,4H CG ,4H CE1,4H AE1,4H HD1,4H DD1, 0, 0, 0,0, $4H AD1,4H CG ,4H CE1,4H AE1,4H HD1,4H DD1, 0, 0, 0,0, $4H CD2,4H CG ,4H NE2,4H AE2,4H HD2,4H DD2, 0, 0, 0,0, $4H AD2,4H CG ,4H NE2,4H AE2,4H HD2,4H DD2, 0, 0, 0,0/ DATA IDHIS2/ $4H CE1,4H ND1,4H AD1,4H NE2,4H AE2,4H HE1,4H DE1, 0, 0,0, $4H AE1,4H ND1,4H AD1,4H NE2,4H AE2,4H HE1,4H DE1, 0, 0,0, $4H NE2,4H CD2,4H AD2,4H CE1,4H AE1,4H HE2,4H DE2, 0, 0,0, $4H AE2,4H CD2,4H AD2,4H CE1,4H AE1,4H HE2,4H DE2, 0, 0,0, $4H OXT,4H C ,4H HXT,4HDXT , 0, 0, 0, 0, 0,0, $4H H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2H ,4H N , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDHIS3/ $4H2D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H HA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H DA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H1HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H1DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H HD1,4H ND1,4H AD1, 0, 0, 0, 0, 0, 0,0/ DATA IDHIS4/ $4H DD1,4H ND1,4H AD1, 0, 0, 0, 0, 0, 0,0, $4H HD2,4H CD2,4H AD2, 0, 0, 0, 0, 0, 0,0, $4H DD2,4H CD2,4H AD2, 0, 0, 0, 0, 0, 0,0, $4H HE1,4H CE1,4H AE1, 0, 0, 0, 0, 0, 0,0, $4H DE1,4H CE1,4H AE1, 0, 0, 0, 0, 0, 0,0, $4H HE2,4H NE2,4H AE2, 0, 0, 0, 0, 0, 0,0, $4H DE2,4H NE2,4H AE2, 0, 0, 0, 0, 0, 0,0, $4H HXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0, $4H DXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDMET1/ $4H N ,4H CA ,4H H ,4H D ,4H1H ,4H1D ,4H2H ,4H2D ,4H3H , $4H3D , $4H CA ,4H N ,4H C ,4H CB ,4H HA ,4H DA , 0, 0, 0,0, $4H C ,4H CA ,4H O ,4H OXT, 0, 0, 0, 0, 0,0, $4H O ,4H C , 0, 0, 0, 0, 0, 0, 0,0, $4H CB ,4H CA ,4H CG ,4H1HB ,4H1DB ,4H2HB ,4H2DB , 0, 0,0, $4H CG ,4H CB ,4H SD ,4H1HG ,4H1DG ,4H2HG ,4H2DG , 0, 0,0, $4H SD ,4H CG ,4H CE , 0, 0, 0, 0, 0, 0,0, $4H CE ,4H SD ,4H1HE ,4H1DE ,4H2HE ,4H2DE ,4H3HE ,4H3DE , 0,0, $4H OXT,4H C ,4H HXT,4H DXT, 0, 0, 0, 0, 0,0, $4H H ,4H N , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDMET2/ $4H D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H HA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H DA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H1HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDMET3/ $4H1DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H1HG ,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H1DG ,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H2HG ,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H2DG ,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H1HE ,4H CE , 0, 0, 0, 0, 0, 0, 0,0, $4H1DE ,4H CE , 0, 0, 0, 0, 0, 0, 0,0, $4H2HE ,4H CE , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDMET4/ $4H2DE ,4H CE , 0, 0, 0, 0, 0, 0, 0,0, $4H3HE ,4H CE , 0, 0, 0, 0, 0, 0, 0,0, $4H3DE ,4H CE , 0, 0, 0, 0, 0, 0, 0,0, $4H HXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0, $4H DXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDTRP1/ $4H N ,4H CA ,4H H ,4H D ,4H1H ,4H1D ,4H2H ,4H2D ,4H3H , $4H3D , $4H CA ,4H N ,4H C ,4H CB ,4H HA ,4H DA , 0, 0, 0,0, $4H C ,4H CA ,4H O ,4H OXT, 0, 0, 0, 0, 0,0, $4H O ,4H C , 0, 0, 0, 0, 0, 0, 0,0, $4H CB ,4H CA ,4H CG ,4H1HB ,4H1DB ,4H2HB ,4H2DB , 0, 0,0, $4H CG ,4H CB ,4H CD1,4H CD2, 0, 0, 0, 0, 0,0, $4H CD1,4H CG ,4H NE1,4H HD1,4H DD1, 0, 0, 0, 0,0, $4H CD2,4H CG ,4H CE2,4H CE3, 0, 0, 0, 0, 0,0, $4H NE1,4H CD1,4H CE2,4H HE1,4H DE1, 0, 0, 0, 0,0, $4H CE2,4H CD2,4H NE1,4H CZ2, 0, 0, 0, 0, 0,0/ DATA IDTRP2/ $4H CE3,4H CD2,4H CZ3,4H HE3,4H DE3, 0, 0, 0, 0,0, $4H CZ2,4H CE2,4H CH2,4H HZ2,4H DZ2, 0, 0, 0, 0,0, $4H CZ3,4H CE3,4H CH2,4H HZ3,4H DZ3, 0, 0, 0, 0,0, $4H CH2,4H CZ2,4H CZ3,4H HH2,4H DH2, 0, 0, 0, 0,0, $4H OXT,4H C ,4H HXT,4H DXT, 0, 0, 0, 0, 0,0, $4H H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H1D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H2H ,4H N , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDTRP3/ $4H2D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3H ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H3D ,4H N , 0, 0, 0, 0, 0, 0, 0,0, $4H HA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H DA ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H1HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H1DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2HB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H2DB ,4H CB , 0, 0, 0, 0, 0, 0, 0,0, $4H HD1,4H CD1, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDTRP4/ $4H DD1,4H CD1, 0, 0, 0, 0, 0, 0, 0,0, $4H HE1,4H NE1, 0, 0, 0, 0, 0, 0, 0,0, $4H DE1,4H NE1, 0, 0, 0, 0, 0, 0, 0,0, $4H HE3,4H CE3, 0, 0, 0, 0, 0, 0, 0,0, $4H DE3,4H CE3, 0, 0, 0, 0, 0, 0, 0,0, $4H HZ2,4H CZ2, 0, 0, 0, 0, 0, 0, 0,0, $4H DZ2,4H CZ2, 0, 0, 0, 0, 0, 0, 0,0, $4H HZ3,4H CZ3, 0, 0, 0, 0, 0, 0, 0,0, $4H DZ3,4H CZ3, 0, 0, 0, 0, 0, 0, 0,0, $4H HH2,4H CH2, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDTRP5/ $4H DH2,4H CH2, 0, 0, 0, 0, 0, 0, 0,0, $4H HXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0, $4H DXT,4H OXT, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDHEM1/ $4HFE ,4H N A,4H N B,4H N C,4H N D,4H O2 , 0, 0, 0,0, $4H CHA,4H C1A,4H C4D,4H HHA,4H DHA, 0, 0, 0, 0,0, $4H CHB,4H C4A,4H C1B,4H HHB,4H DHB, 0, 0, 0, 0,0, $4H CHC,4H C4B,4H C1C,4H HHC,4H DHC, 0, 0, 0, 0,0, $4H CHD,4H C4C,4H C1D,4H HHD,4H DHD, 0, 0, 0, 0,0, $4H N A,4HFE ,4H C1A,4H C4A, 0, 0, 0, 0, 0,0, $4H C1A,4H CHA,4H N A,4H C2A, 0, 0, 0, 0, 0,0, $4H C2A,4H C1A,4H C3A,4H CAA, 0, 0, 0, 0, 0,0, $4H C3A,4H C2A,4H C4A,4H CMA, 0, 0, 0, 0, 0,0, $4H C4A,4H CHB,4H N A,4H C3A, 0, 0, 0, 0, 0,0/ DATA IDHEM2/ $4H CMA,4H C3A,4H1HMA,4H1DMA,4H2HMA,4H2DMA,4H3HMA,4H3DMA, 0,0, $4H CAA,4H C2A,4H CBA,4H1HAA,4H1DAA,4H2HAA,4H2DAA, 0, 0,0, $4H CBA,4H CAA,4H CGA,4H1HBA,4H1DBA,4H2HBA,4H2DBA, 0, 0,0, $4H CGA,4H CBA,4H O1A,4H O2A, 0, 0, 0, 0, 0,0, $4H O1A,4H CGA, 0, 0, 0, 0, 0, 0, 0,0, $4H O2A,4H CGA,4H H2A,4H D2A, 0, 0, 0, 0, 0,0, $4H N B,4HFE ,4H C1B,4H C4B, 0, 0, 0, 0, 0,0, $4H C1B,4H CHB,4H N B,4H C2B, 0, 0, 0, 0, 0,0, $4H C2B,4H C1B,4H C3B,4H CMB, 0, 0, 0, 0, 0,0, $4H C3B,4H C2B,4H C4B,4H CAB, 0, 0, 0, 0, 0,0/ DATA IDHEM3/ $4H C4B,4H CHC,4H N B,4H C3B, 0, 0, 0, 0, 0,0, $4H CMB,4H C2B,4H1HMB,4H1DMB,4H2HMB,4H2DMB,4H3HMB,4H3DMB, 0,0, $4H CAB,4H C3B,4H CBB,4H HAB,4H DAB, 0, 0, 0, 0,0, $4H CBB,4H CAB,4H1HBB,4H1DBB,4H2HBB,4H2DBB, 0, 0, 0,0, $4H N C,4HFE ,4H C1C,4H C4C, 0, 0, 0, 0, 0,0, $4H C1C,4H CHC,4H N C,4H C2C, 0, 0, 0, 0, 0,0, $4H C2C,4H C1C,4H C3C,4H CMC, 0, 0, 0, 0, 0,0, $4H C3C,4H C2C,4H C4C,4H CAC, 0, 0, 0, 0, 0,0, $4H C4C,4H CHD,4H N C,4H C3C, 0, 0, 0, 0, 0,0, $4H CMC,4H C2C,4H1HMC,4H1DMC,4H2HMC,4H2DMC,4H3HMC,4H3DMC, 0,0/ DATA IDHEM4/ $4H CAC,4H C3C,4H CBC,4H HAC,4H DAC, 0, 0, 0, 0,0, $4H CBC,4H CAC,4H1HBC,4H1DBC,4H2HBC,4H2DBC, 0, 0, 0,0, $4H N D,4HFE ,4H C1D,4H C4D, 0, 0, 0, 0, 0,0, $4H C1D,4H CHD,4H N D,4H C2D, 0, 0, 0, 0, 0,0, $4H C2D,4H C1D,4H C3D,4H CMD, 0, 0, 0, 0, 0,0, $4H C3D,4H C2D,4H C4D,4H CAD, 0, 0, 0, 0, 0,0, $4H C4D,4H CHA,4H N D,4H C3D, 0, 0, 0, 0, 0,0, $4H CMD,4H C2D,4H1HMD,4H1DMD,4H2HMD,4H2DMB,4H3HMD,4H3DMD, 0,0, $4H CAD,4H C3D,4H CBD,4H1HAD,4H1DAD,4H2HAD,4H2DAD, 0, 0,0, $4H CBD,4H CAD,4H CGD,4H1HBD,4H1DBD,4H2HBD,4H2DBB, 0, 0,0/ DATA IDHEM5/ $4H CGD,4H CBD,4H O1D,4H O2D, 0, 0, 0, 0, 0,0, $4H O1D,4H CGD, 0, 0, 0, 0, 0, 0, 0,0, $4H O2D,4H CGD,4H H2D,4H D2D, 0, 0, 0, 0, 0,0, $4H OH2,4HFE , 0, 0, 0, 0, 0, 0, 0,0, $4H HHA,4H CHA, 0, 0, 0, 0, 0, 0, 0,0, $4H DHA,4H CHA, 0, 0, 0, 0, 0, 0, 0,0, $4H HHB,4H CHB, 0, 0, 0, 0, 0, 0, 0,0, $4H DHB,4H CHB, 0, 0, 0, 0, 0, 0, 0,0, $4H HHC,4H CHC, 0, 0, 0, 0, 0, 0, 0,0, $4H DHC,4H CHC, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDHEM6/ $4H HHD,4H CHD, 0, 0, 0, 0, 0, 0, 0,0, $4H DHD,4H CHD, 0, 0, 0, 0, 0, 0, 0,0, $4H1HMA,4H CMA, 0, 0, 0, 0, 0, 0, 0,0, $4H1DMA,4H CMA, 0, 0, 0, 0, 0, 0, 0,0, $4H2HMA,4H CMA, 0, 0, 0, 0, 0, 0, 0,0, $4H2DMA,4H CMA, 0, 0, 0, 0, 0, 0, 0,0, $4H3HMA,4H CMA, 0, 0, 0, 0, 0, 0, 0,0, $4H3DMA,4H CMA, 0, 0, 0, 0, 0, 0, 0,0, $4H1HAA,4H CAA, 0, 0, 0, 0, 0, 0, 0,0, $4H1DAA,4H CAA, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDHEM7/ $4H2HAA,4H CAA, 0, 0, 0, 0, 0, 0, 0,0, $4H2DAA,4H CAA, 0, 0, 0, 0, 0, 0, 0,0, $4H1HBA,4H CBA, 0, 0, 0, 0, 0, 0, 0,0, $4H1DBA,4H CBA, 0, 0, 0, 0, 0, 0, 0,0, $4H2HBA,4H CBA, 0, 0, 0, 0, 0, 0, 0,0, $4H2DBA,4H CBA, 0, 0, 0, 0, 0, 0, 0,0, $4H H2A,4H O2A, 0, 0, 0, 0, 0, 0, 0,0, $4H D2A,4H O2A, 0, 0, 0, 0, 0, 0, 0,0, $4H1HMB,4H CMB, 0, 0, 0, 0, 0, 0, 0,0, $4H1DMB,4H CMB, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDHEM8/ $4H2HMB,4H CMB, 0, 0, 0, 0, 0, 0, 0,0, $4H2DMB,4H CMB, 0, 0, 0, 0, 0, 0, 0,0, $4H3HMB,4H CMB, 0, 0, 0, 0, 0, 0, 0,0, $4H3DMB,4H CMB, 0, 0, 0, 0, 0, 0, 0,0, $4H HAB,4H CAB, 0, 0, 0, 0, 0, 0, 0,0, $4H DAB,4H CAB, 0, 0, 0, 0, 0, 0, 0,0, $4H1HBB,4H CBB, 0, 0, 0, 0, 0, 0, 0,0, $4H1DBB,4H CBB, 0, 0, 0, 0, 0, 0, 0,0, $4H2HBB,4H CBB, 0, 0, 0, 0, 0, 0, 0,0, $4H2DBB,4H CBB, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDHEM9/ $4H1HMC,4H CMC, 0, 0, 0, 0, 0, 0, 0,0, $4H1DMC,4H CMC, 0, 0, 0, 0, 0, 0, 0,0, $4H2HMC,4H CMC, 0, 0, 0, 0, 0, 0, 0,0, $4H2DMC,4H CMC, 0, 0, 0, 0, 0, 0, 0,0, $4H3HMC,4H CMC, 0, 0, 0, 0, 0, 0, 0,0, $4H3DMC,4H CMC, 0, 0, 0, 0, 0, 0, 0,0, $4H HAC,4H CAC, 0, 0, 0, 0, 0, 0, 0,0, $4H DAC,4H CAC, 0, 0, 0, 0, 0, 0, 0,0, $4H1HBC,4H CBC, 0, 0, 0, 0, 0, 0, 0,0, $4H1DBC,4H CBC, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDHEM10/ $4H2HBC,4H CBC, 0, 0, 0, 0, 0, 0, 0,0, $4H2DBC,4H CBC, 0, 0, 0, 0, 0, 0, 0,0, $4H1HMD,4H CMD, 0, 0, 0, 0, 0, 0, 0,0, $4H1DMD,4H CMD, 0, 0, 0, 0, 0, 0, 0,0, $4H2HMD,4H CMD, 0, 0, 0, 0, 0, 0, 0,0, $4H2DMD,4H CMD, 0, 0, 0, 0, 0, 0, 0,0, $4H3HMD,4H CMD, 0, 0, 0, 0, 0, 0, 0,0, $4H3DMD,4H CMD, 0, 0, 0, 0, 0, 0, 0,0, $4H1HAD,4H CAD, 0, 0, 0, 0, 0, 0, 0,0, $4H1DAD,4H CAD, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDHEM11/ $4H2HAD,4H CAD, 0, 0, 0, 0, 0, 0, 0,0, $4H2DAD,4H CAD, 0, 0, 0, 0, 0, 0, 0,0, $4H1HBD,4H CBD, 0, 0, 0, 0, 0, 0, 0,0, $4H1DBD,4H CBD, 0, 0, 0, 0, 0, 0, 0,0, $4H2HBD,4H CBD, 0, 0, 0, 0, 0, 0, 0,0, $4H2DBD,4H CBD, 0, 0, 0, 0, 0, 0, 0,0, $4H H2D,4H O2D, 0, 0, 0, 0, 0, 0, 0,0, $4H D2D,4H O2D, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDGLX/ $4H N ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H CA ,4H N ,4H C ,4H CB , 0, 0, 0, 0, 0,0, $4H C ,4H CA ,4H O ,4H OXT, 0, 0, 0, 0, 0,0, $4H O ,4H C , 0, 0, 0, 0, 0, 0, 0,0, $4H CB ,4H CA ,4H CG , 0, 0, 0, 0, 0, 0,0, $4H CG ,4H CB ,4H CD , 0, 0, 0, 0, 0, 0,0, $4H CD ,4H CG ,4H AE1,4H AE2, 0, 0, 0, 0, 0,0, $4H AE1,4H CD , 0, 0, 0, 0, 0, 0, 0,0, $4H AE2,4H CD , 0, 0, 0, 0, 0, 0, 0,0, $4H OXT,4H C , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDASX/ $4H N ,4H CA , 0, 0, 0, 0, 0, 0, 0,0, $4H CA ,4H N ,4H C ,4H CB , 0, 0, 0, 0, 0,0, $4H C ,4H CA ,4H O ,4H OXT, 0, 0, 0, 0, 0,0, $4H O ,4H C , 0, 0, 0, 0, 0, 0, 0,0, $4H CB ,4H CA ,4H CG , 0, 0, 0, 0, 0, 0,0, $4H CG ,4H CB ,4H AD1,4H AD2, 0, 0, 0, 0, 0,0, $4H AD1,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H AD2,4H CG , 0, 0, 0, 0, 0, 0, 0,0, $4H OXT,4H C , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDNAD1/ $4HAP ,4HAO1 ,4HAO2 ,4HAO5*,4H O3 , 0, 0, 0, 0,0, $4HAO1 ,4HAP , 0, 0, 0, 0, 0, 0, 0,0, $4HAO2 ,4HAP ,4H H 3,4H D 3, 0, 0, 0, 0, 0,0, $4HAO5*,4HAP ,4HAC5*, 0, 0, 0, 0, 0, 0,0, $4HAC5*,4HAO5*,4HAC4*,4H1H 5,4H1D 5,4H2H 5,4H2D 5, 0, 0,0, $4HAC4*,4HAC5*,4HAO4*,4HAC3*,4H H 6,4H D 6, 0, 0, 0,0, $4HAO4*,4HAC4*,4HAC1*, 0, 0, 0, 0, 0, 0,0, $4HAC3*,4HAC4*,4HAO3*,4HAC2*, 0, 0, 0, 0, 0,0, $4HAO3*,4HAC3*,4H1H 9,4H1D 9,4H2H 9,4H2D 9, 0, 0, 0,0, $4HAC2*,4HAC3*,4HAO2*,4HAC1*, 0, 0, 0, 0, 0,0/ DATA IDNAD2/ $4HAO2*,4HAC2*,4H1H11,4H1D11,4H2H11,4H2D11, 0, 0, 0,0, $4HAC1*,4HAO4*,4HAC2*,4HAN9 ,4H H12,4H D12, 0, 0, 0,0, $4HAN9 ,4HAC1*,4HAC8 ,4HAC4 , 0, 0, 0, 0, 0,0, $4HAC8 ,4HAN9 ,4HAN7 ,4H H14,4H D14, 0, 0, 0, 0,0, $4HAN7 ,4HAC8 ,4HAC5 , 0, 0, 0, 0, 0, 0,0, $4HAC5 ,4HAN7 ,4HAC6 ,4HAC4 , 0, 0, 0, 0, 0,0, $4HAC6 ,4HAC5 ,4HAN6 ,4HAN1 , 0, 0, 0, 0, 0,0, $4HAN6 ,4HAC6 ,4H1H18,4H1D18,4H2H18,4H2D18, 0, 0, 0,0, $4HAN1 ,4HAC6 ,4HAC2 , 0, 0, 0, 0, 0, 0,0, $4HAC2 ,4HAN1 ,4HAN3 ,4H H20,4H D20, 0, 0, 0, 0,0/ DATA IDNAD3/ $4HAN3 ,4HAC2 ,4HAC4 , 0, 0, 0, 0, 0, 0,0, $4HAC4 ,4HAN9 ,4HAC5 ,4HAN3 , 0, 0, 0, 0, 0,0, $4H O3 ,4HAP ,4HNP , 0, 0, 0, 0, 0, 0,0, $4HNP ,4H O3 ,4HNO1 ,4HNO2 ,4HNO5*, 0, 0, 0, 0,0, $4HNO1 ,4HNP , 0, 0, 0, 0, 0, 0, 0,0, $4HNO2 ,4HNP ,4H H26,4H D26, 0, 0, 0, 0, 0,0, $4HNO5*,4HNP ,4HNC5*, 0, 0, 0, 0, 0, 0,0, $4HNC5*,4HNO5*,4HNC4*,4H1H28,4H1D28,4H2H28,4H2D28, 0, 0,0, $4HNC4*,4HNC5*,4HNO4*,4HNC3*,4H H29,4H D29, 0, 0, 0,0, $4HNO4*,4HNC4*,4HNC1*, 0, 0, 0, 0, 0, 0,0/ DATA IDNAD4/ $4HNC3*,4HNC4*,4HNO3*,4HNC2*, 0, 0, 0, 0, 0,0, $4HNO3*,4HNC3*,4H1H32,4H1D32,4H2H32,4H2D32, 0, 0, 0,0, $4HNC2*,4HNC3*,4HNO2*,4HNC1*, 0, 0, 0, 0, 0,0, $4HNO2*,4HNC2*,4H1H34,4H1D34,4H2H34,4H2D34, 0, 0, 0,0, $4HNC1*,4HNO4*,4HNC2*,4HNN1 ,4H H35,4H D35, 0, 0, 0,0, $4HNN1 ,4HNC1*,4HNC2 ,4HNC6 , 0, 0, 0, 0, 0,0, $4HNC2 ,4HNN1 ,4HNC3 ,4H H37,4H D37, 0, 0, 0, 0,0, $4HNC3 ,4HNC2 ,4HNC7 ,4HNC4 , 0, 0, 0, 0, 0,0, $4HNC7 ,4HNC3 ,4HNO7 ,4HNN7 , 0, 0, 0, 0, 0,0, $4HNO7 ,4HNC7 , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDNAD5/ $4HNN7 ,4HNC7 ,4H1H41,4H1D41,4H2H41,4H2D41, 0, 0, 0,0, $4HNC4 ,4HNC3 ,4HNC5 ,4H H42,4H D42, 0, 0, 0, 0,0, $4HNC5 ,4HNC4 ,4HNC6 ,4H H43,4H D43, 0, 0, 0, 0,0, $4HNC6 ,4HNN1 ,4HNC5 ,4H H44,4H D44, 0, 0, 0, 0,0, $4H H 3,4HAO2 , 0, 0, 0, 0, 0, 0, 0,0, $4H D 3,4HAO2 , 0, 0, 0, 0, 0, 0, 0,0, $4H1H 5,4HAC5*, 0, 0, 0, 0, 0, 0, 0,0, $4H1D 5,4HAC5*, 0, 0, 0, 0, 0, 0, 0,0, $4H2H 5,4HAC5*, 0, 0, 0, 0, 0, 0, 0,0, $4H2D 5,4HAC5*, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDNAD6/ $4H H 6,4HAC4*, 0, 0, 0, 0, 0, 0, 0,0, $4H D 6,4HAC4*, 0, 0, 0, 0, 0, 0, 0,0, $4H1H 9,4HAO3*, 0, 0, 0, 0, 0, 0, 0,0, $4H1D 9,4HAO3*, 0, 0, 0, 0, 0, 0, 0,0, $4H2H 9,4HAO3*, 0, 0, 0, 0, 0, 0, 0,0, $4H2D 9,4HAO3*, 0, 0, 0, 0, 0, 0, 0,0, $4H1H11,4HAO2*, 0, 0, 0, 0, 0, 0, 0,0, $4H1D11,4HAO2*, 0, 0, 0, 0, 0, 0, 0,0, $4H2H11,4HAO2*, 0, 0, 0, 0, 0, 0, 0,0, $4H2D11,4HAO2*, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDNAD7/ $4H H12,4HAC1*, 0, 0, 0, 0, 0, 0, 0,0, $4H D12,4HAC1*, 0, 0, 0, 0, 0, 0, 0,0, $4H H14,4HAC8 , 0, 0, 0, 0, 0, 0, 0,0, $4H D14,4HAC8 , 0, 0, 0, 0, 0, 0, 0,0, $4H1H18,4HAN6 , 0, 0, 0, 0, 0, 0, 0,0, $4H1D18,4HAN6 , 0, 0, 0, 0, 0, 0, 0,0, $4H2H18,4HAN6 , 0, 0, 0, 0, 0, 0, 0,0, $4H2D18,4HAN6 , 0, 0, 0, 0, 0, 0, 0,0, $4H H20,4HAC2 , 0, 0, 0, 0, 0, 0, 0,0, $4H D20,4HAC2 , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDNAD8/ $4H H26,4HNO2 , 0, 0, 0, 0, 0, 0, 0,0, $4H D26,4HNO2 , 0, 0, 0, 0, 0, 0, 0,0, $4H1H28,4HNC5*, 0, 0, 0, 0, 0, 0, 0,0, $4H1D28,4HNC5*, 0, 0, 0, 0, 0, 0, 0,0, $4H2H28,4HNC5*, 0, 0, 0, 0, 0, 0, 0,0, $4H2D28,4HNC5*, 0, 0, 0, 0, 0, 0, 0,0, $4H H29,4HNC4*, 0, 0, 0, 0, 0, 0, 0,0, $4H D29,4HNC4*, 0, 0, 0, 0, 0, 0, 0,0, $4H1H32,4HNO3*, 0, 0, 0, 0, 0, 0, 0,0, $4H1D32,4HNO3*, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDNAD9/ $4H2H32,4HNO3*, 0, 0, 0, 0, 0, 0, 0,0, $4H2D32,4HNO3*, 0, 0, 0, 0, 0, 0, 0,0, $4H1H34,4HNO2*, 0, 0, 0, 0, 0, 0, 0,0, $4H1D34,4HNO2*, 0, 0, 0, 0, 0, 0, 0,0, $4H2H34,4HNO2*, 0, 0, 0, 0, 0, 0, 0,0, $4H2D34,4HNO2*, 0, 0, 0, 0, 0, 0, 0,0, $4H H35,4HNC1*, 0, 0, 0, 0, 0, 0, 0,0, $4H D35,4HNC1*, 0, 0, 0, 0, 0, 0, 0,0, $4H H37,4HNC2 , 0, 0, 0, 0, 0, 0, 0,0, $4H D37,4HNC2 , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDNAD10/ $4H1H41,4HNN7 , 0, 0, 0, 0, 0, 0, 0,0, $4H1D41,4HNN7 , 0, 0, 0, 0, 0, 0, 0,0, $4H2H41,4HNN7 , 0, 0, 0, 0, 0, 0, 0,0, $4H2D41,4HNN7 , 0, 0, 0, 0, 0, 0, 0,0, $4H H42,4HNC4 , 0, 0, 0, 0, 0, 0, 0,0, $4H D42,4HNC4 , 0, 0, 0, 0, 0, 0, 0,0, $4H H43,4HNC5 , 0, 0, 0, 0, 0, 0, 0,0, $4H D43,4HNC5 , 0, 0, 0, 0, 0, 0, 0,0, $4H H44,4HNC6 , 0, 0, 0, 0, 0, 0, 0,0, $4H D44,4HNC6 , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDAG1/ $4H OXT,4H P , 0, 0, 0, 0, 0, 0, 0,0, $4H P ,4H OXT,4H O1P,4H O2P,4H O5*, 0, 0, 0, 0,0, $4H O1P,4H P , 0, 0, 0, 0, 0, 0, 0,0, $4H O2P,4H P , 0, 0, 0, 0, 0, 0, 0,0, $4H O5*,4H P ,4H C5*, 0, 0, 0, 0, 0, 0,0, $4H C5*,4H O5*,4H C4*, 0, 0, 0, 0, 0, 0,0, $4H C4*,4H C5*,4H O4*,4H C3*, 0, 0, 0, 0, 0,0, $4H O4*,4H C4*,4H C1*, 0, 0, 0, 0, 0, 0,0, $4H C3*,4H C4*,4H O3*,4H C2*, 0, 0, 0, 0, 0,0, $4H O3*,4H C3*, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDAG2/ $4H C2*,4H C3*,4H O2*,4H C1*, 0, 0, 0, 0, 0,0, $4H O2*,4H C2*,4H C2A, 0, 0, 0, 0, 0, 0,0, $4H C2A,4H O2*, 0, 0, 0, 0, 0, 0, 0,0, $4H C1*,4H O4*,4H C2*,4H N9 , 0, 0, 0, 0, 0,0, $4H N9 ,4H C1*,4H C8 ,4H C4 , 0, 0, 0, 0, 0,0, $4H C8 ,4H N9 ,4H N7 , 0, 0, 0, 0, 0, 0,0, $4H N7 ,4H C8 ,4H C7 ,4H C5 , 0, 0, 0, 0, 0,0, $4H C7 ,4H N7 , 0, 0, 0, 0, 0, 0, 0,0, $4H C5 ,4H N7 ,4H C6 ,4H C4 , 0, 0, 0, 0, 0,0, $4H C6 ,4H C5 ,4H O6 ,4H N6 ,4H N1 , 0, 0, 0, 0,0/ DATA IDAG3/ $4H O6 ,4H C6 , 0, 0, 0, 0, 0, 0, 0,0, $4H N6 ,4H C6 , 0, 0, 0, 0, 0, 0, 0,0, $4H N1 ,4H C6 ,4H C1 ,4H C2 ,4H C12, 0, 0, 0, 0,0, $4H C1 ,4H N1 , 0, 0, 0, 0, 0, 0, 0,0, $4H C2 ,4H N1 ,4H N2 ,4H N3 , 0, 0, 0, 0, 0,0, $4H N2 ,4H C2 ,4H C11, 0, 0, 0, 0, 0, 0,0, $4H N3 ,4H C2 ,4H C3 ,4H C4 , 0, 0, 0, 0, 0,0, $4H C3 ,4H N3 , 0, 0, 0, 0, 0, 0, 0,0, $4H C4 ,4H N9 ,4H C5 ,4H N3 , 0, 0, 0, 0, 0,0, $4H C10,4H C11, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDAG4/ $4H C11,4H N2 ,4H C10,4H C12, 0, 0, 0, 0, 0,0, $4H C12,4H N1 ,4H C11,4H C13, 0, 0, 0, 0, 0,0, $4H C13,4H C12,4H C14, 0, 0, 0, 0, 0, 0,0, $4H C14,4H C13,4H C15, 0, 0, 0, 0, 0, 0,0, $4H C15,4H C14,4H C16,4H N20, 0, 0, 0, 0, 0,0, $4H C16,4H C15,4H O17,4H O18, 0, 0, 0, 0, 0,0, $4H O17,4H C16, 0, 0, 0, 0, 0, 0, 0,0, $4H O18,4H C16,4H C19, 0, 0, 0, 0, 0, 0,0, $4H C19,4H O18, 0, 0, 0, 0, 0, 0, 0,0, $4H N20,4H C15,4H C21, 0, 0, 0, 0, 0, 0,0/ DATA IDAG5/ $4H C21,4H N20,4H O22,4H O23, 0, 0, 0, 0, 0,0, $4H O22,4H C21, 0, 0, 0, 0, 0, 0, 0,0, $4H O23,4H C21,4H C24, 0, 0, 0, 0, 0, 0,0, $4H C24,4H O23, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDUC1/ $4H OXT,4H P , 0, 0, 0, 0, 0, 0, 0,0, $4H P ,4H OXT,4H O1P,4H O2P,4H O5*, 0, 0, 0, 0,0, $4H O1P,4H P , 0, 0, 0, 0, 0, 0, 0,0, $4H O2P,4H P , 0, 0, 0, 0, 0, 0, 0,0, $4H O5*,4H P ,4H C5*, 0, 0, 0, 0, 0, 0,0, $4H C5*,4H O5*,4H C4*, 0, 0, 0, 0, 0, 0,0, $4H C4*,4H C5*,4H O4*,4H C3*, 0, 0, 0, 0, 0,0, $4H O4*,4H C4*,4H C1*, 0, 0, 0, 0, 0, 0,0, $4H C3*,4H C4*,4H O3*,4H C2*, 0, 0, 0, 0, 0,0, $4H O3*,4H C3*, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDUC2/ $4H C2*,4H C3*,4H O2*,4H C1*, 0, 0, 0, 0, 0,0, $4H O2*,4H C2*,4H C2A, 0, 0, 0, 0, 0, 0,0, $4H C2A,4H O2*, 0, 0, 0, 0, 0, 0, 0,0, $4H C1*,4H O4*,4H C2*,4H N1 , 0, 0, 0, 0, 0,0, $4H N1 ,4H C1*,4H C2 ,4H C6 , 0, 0, 0, 0, 0,0, $4H C2 ,4H N1 ,4H O2 ,4H N3 , 0, 0, 0, 0, 0,0, $4H O2 ,4H C2 , 0, 0, 0, 0, 0, 0, 0,0, $4H N3 ,4H C2 ,4H C4 , 0, 0, 0, 0, 0, 0,0, $4H C4 ,4H N3 ,4H O4 ,4H N4 ,4H C5 , 0, 0, 0, 0,0, $4H O4 ,4H C4 , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDUC3/ $4H N4 ,4H C4 , 0, 0, 0, 0, 0, 0, 0,0, $4H C5 ,4H C4 ,4H C5A,4H C6 , 0, 0, 0, 0, 0,0, $4H C5A,4H C5 , 0, 0, 0, 0, 0, 0, 0,0, $4H C6 ,4H N1 ,4H C5 , 0, 0, 0, 0, 0, 0,0/ DATA IDPSU1/ $4H OXT,4H P , 0, 0, 0, 0, 0, 0, 0,0, $4H P ,4H OXT,4H O1P,4H O2P,4H O5*, 0, 0, 0, 0,0, $4H O1P,4H P , 0, 0, 0, 0, 0, 0, 0,0, $4H O2P,4H P , 0, 0, 0, 0, 0, 0, 0,0, $4H O5*,4H P ,4H C5*, 0, 0, 0, 0, 0, 0,0, $4H C5*,4H O5*,4H C4*, 0, 0, 0, 0, 0, 0,0, $4H C4*,4H C5*,4H O4*,4H C3*, 0, 0, 0, 0, 0,0, $4H O4*,4H C4*,4H C1*, 0, 0, 0, 0, 0, 0,0, $4H C3*,4H C4*,4H O3*,4H C2*, 0, 0, 0, 0, 0,0, $4H O3*,4H C3*, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDPSU2/ $4H C2*,4H C3*,4H O2*,4H C1*, 0, 0, 0, 0, 0,0, $4H O2*,4H C2*, 0, 0, 0, 0, 0, 0, 0,0, $4H C1*,4H O4*,4H C2*,4H C5 , 0, 0, 0, 0, 0,0, $4H N1 ,4H C2 ,4H C6 , 0, 0, 0, 0, 0, 0,0, $4H C2 ,4H N1 ,4H O2 ,4H N3 , 0, 0, 0, 0, 0,0, $4H O2 ,4H C2 , 0, 0, 0, 0, 0, 0, 0,0, $4H N3 ,4H C2 ,4H C4 , 0, 0, 0, 0, 0, 0,0, $4H C4 ,4H N3 ,4H O4 ,4H C5 , 0, 0, 0, 0, 0,0, $4H O4 ,4H C4 , 0, 0, 0, 0, 0, 0, 0,0, $4H C5 ,4H C1*,4H C4 ,4H C6 , 0, 0, 0, 0, 0,0/ DATA IDPSU3/ $4H C6 ,4H N1 ,4H C5 , 0, 0, 0, 0, 0, 0,0/ DATA IDM2G1/ $4H OXT,4H P , 0, 0, 0, 0, 0, 0, 0,0, $4H P ,4H OXT,4H O1P,4H O2P,4H O5*, 0, 0, 0, 0,0, $4H O1P,4H P , 0, 0, 0, 0, 0, 0, 0,0, $4H O2P,4H P , 0, 0, 0, 0, 0, 0, 0,0, $4H O5*,4H P ,4H C5*, 0, 0, 0, 0, 0, 0,0, $4H C5*,4H O5*,4H C4*, 0, 0, 0, 0, 0, 0,0, $4H C4*,4H C5*,4H O4*,4H C3*, 0, 0, 0, 0, 0,0, $4H O4*,4H C4*,4H C1*, 0, 0, 0, 0, 0, 0,0, $4H C3*,4H C4*,4H O3*,4H C2*, 0, 0, 0, 0, 0,0, $4H O3*,4H C3*, 0, 0, 0, 0, 0, 0, 0,0/ DATA IDM2G2/ $4H C2*,4H C3*,4H O2*,4H C1*, 0, 0, 0, 0, 0,0, $4H O2*,4H C2*, 0, 0, 0, 0, 0, 0, 0,0, $4H C1*,4H O4*,4H C2*,4H N9 , 0, 0, 0, 0, 0,0, $4H N9 ,4H C1*,4H C8 ,4H C4 , 0, 0, 0, 0, 0,0, $4H C8 ,4H N9 ,4H N7 , 0, 0, 0, 0, 0, 0,0, $4H N7 ,4H C8 ,4H C5 , 0, 0, 0, 0, 0, 0,0, $4H C5 ,4H N7 ,4H C6 ,4H C4 , 0, 0, 0, 0, 0,0, $4H C6 ,4H C5 ,4H O6 ,4H N1 , 0, 0, 0, 0, 0,0, $4H O6 ,4H C6 , 0, 0, 0, 0, 0, 0, 0,0, $4H N1 ,4H C6 ,4H C2 , 0, 0, 0, 0, 0, 0,0/ DATA IDM2G3/ $4H C2 ,4H N1 ,4H N2 ,4H N3 , 0, 0, 0, 0, 0,0, $4H N2 ,4H C2 ,4H C2A,4H C2B, 0, 0, 0, 0, 0,0, $4H C2A,4H N2 , 0, 0, 0, 0, 0, 0, 0,0, $4H C2B,4H N2 , 0, 0, 0, 0, 0, 0, 0,0, $4H N3 ,4H C2 ,4H C4 , 0, 0, 0, 0, 0, 0,0, $4H C4 ,4H N9 ,4H C5 ,4H N3 , 0, 0, 0, 0, 0,0/ DATA IDPCA/ $4H N ,4H CA ,4H CD , 0, 0, 0, 0, 0, 0,0, $4H CA ,4H N ,4H C ,4H CB , 0, 0, 0, 0, 0,0, $4H C ,4H CA ,4H O ,4H OXT, 0, 0, 0, 0, 0,0, $4H O ,4H C , 0, 0, 0, 0, 0, 0, 0,0, $4H CB ,4H CA ,4H CG , 0, 0, 0, 0, 0, 0,0, $4H CG ,4H CB ,4H CD , 0, 0, 0, 0, 0, 0,0, $4H CD ,4H N ,4H CG ,4H OE , 0, 0, 0, 0, 0,0, $4H OE ,4H CD , 0, 0, 0, 0, 0, 0, 0,0, $4H OXT,4H C , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDHOH/ $4H O ,4H H1 ,4H H2 , 0, 0, 0, 0, 0, 0,0, $4H H1 ,4H O , 0, 0, 0, 0, 0, 0, 0,0, $4H H2 ,4H O , 0, 0, 0, 0, 0, 0, 0,0/ DATA IDDOD/ $4H O ,4H D1 ,4H D2 , 0, 0, 0, 0, 0, 0,0, $4H D1 ,4H O , 0, 0, 0, 0, 0, 0, 0,0, $4H D2 ,4H O , 0, 0, 0, 0, 0, 0, 0,0/ DATA NAMNN/4H N /,NAMCC/4H C / CONEC985 DATA NUMCSV/0/,NUMNSV/0/ CONEC986 DATA IBLANK/1H / CONEC987 DATA NAMPP/4H P /,NAMO3/4H O3*/ CONEC989 ICOMP(I,J)=I-J CONEC990 C CONEC991 C SAVE STATUS CODE FROM LAST TIME THROUGH. THIS IS NEEDED TO CONEC992 C BE ABLE TO RECOGNIZE A DOUBLE END-OF-FILE AT THE END OF DATA. CONEC993 C CONEC994 10 JCODSV=JCODEC CONEC995 C CONEC996 C NXTGET READS THE PROTEIN DATA BANK ENTRY AND EXTRICATES USEFUL CONEC997 C RECORDS. SSBONDS ARE SAVED AND THEN ONE RESIDUE AT A TIME IS CONEC998 C RETURNED. AFTER THAT CONECT RECORDS ARE STORED AND TER, END CONEC999 C RECORDS RETURN SPECIAL STATUSES. CONE1000 C CONE1001 C TRY TO GET A RESIDUE. IATNMC IS THE NUMBER OF ATOMS IN THIS CONE1002 C RESIDUE. JCODEC IS THE STATUS FLAG. CONE1003 C CONE1004 CALL NXTGET (NATOMC,NAMC,NALTC,NAMRSC,NCHANC,NUMC,INSC,XC,YC,ZC,IACONE1005 1TNMC,JCODEC,IFMT) CONE1006 IF ((JCODSV.EQ.2).AND.(JCODEC.EQ.3)) GO TO 10 CONE1007 IF ((JCODSV.EQ.3).AND.(JCODEC.EQ.3)) GO TO 250 CONE1008 20 IF ((JCODEC.NE.0).AND.(IATNMC.EQ.0)) GO TO 260 CONE1009 NUMNSV=0 CONE1010 IF (JCODEC.NE.0) GO TO 50 CONE1011 C CONE1012 C GET NEXT RESIDUE BECAUSE THE NUMBER OF THE N ATOM IS NEEDED FOR CONE1013 C THE CONNECTIVITY OF THE C ATOM (O3* AND P FOR TNA) CONE1014 C CONE1015 CALL NXTGET (NATOMN,NAMN,NALTN,NAMRSN,NCHANN,NUMN,INSN,XN,YN,ZN,IACONE1016 1TNMN,JCODEN,IFMT) CONE1017 C CONE1018 C GET NUMBER OF N OF NEXT RESIDUE. CONE1019 C THERE MAY BE ALTERNATE POSITIONS TO WORRY ABOUT SO BE PREPARED CONE1020 C TO SAVE SEVERAL. CONE1021 C CONE1022 IF (IATNMN.EQ.0) GO TO 50 CONE1023 DO 30 I=1,IATNMN CONE1024 IF ((ICOMP(NAMN(I),NAMNN).NE.0).AND.(ICOMP(NAMN(I),NAMPP).NE.0)) GCONE1025 1O TO 30 CONE1026 IF (NUMNSV.GE.5) GO TO 40 CONE1027 NUMNSV=NUMNSV+1 CONE1028 NNSAVE(NUMNSV)=NATOMN(I) CONE1029 NNALTS(NUMNSV)=NALTN(I) CONE1030 XNSAVE(NUMNSV)=XN(I) CONE1031 YNSAVE(NUMNSV)=YN(I) CONE1032 ZNSAVE(NUMNSV)=ZN(I) CONE1033 30 CONTINUE CONE1034 GO TO 50 CONE1035 40 WRITE (IOUT,270) NAMN(I),NAMRSN,NCHANN,NUMN,INSN CONE1036 50 CONTINUE CONE1037 C CONE1038 C SEARCH FOR RESIDUE NAME CONE1039 C CONE1040 DO 60 LOCTAB=1,NRSTAB CONE1041 IF (ICOMP(IRSTAB(LOCTAB),NAMRSC).EQ.0) GO TO 70 CONE1042 60 CONTINUE CONE1043 C CONE1044 C RESIDUE NAME NOT FOUND. FOR HETATMS THIS IS NOT AN ERROR BUT CONE1045 C MUST PRINT OUT A MESSAGE. C CONE1047 WRITE (IOUT,280) NAMRSC GO TO 230 CONE1049 C CONE1050 C SEARCH FOR ATOM IN TABLE CONE1051 C CONE1052 70 ISTART=INM1(LOCTAB) CONE1053 ISTOP=INM2(LOCTAB) CONE1054 C CONE1055 C FOR EACH ATOM (1 THROUGH IATNMC) MUST GENERATE CONNECTIVITY. CONE1056 C CONE1057 DO 200 IAT=1,IATNMC CONE1058 DO 80 J=ISTART,ISTOP CONE1059 C CONE1060 C HUNT FOR ATOM NAME UNDER PROPER RESIDUE CONE1061 C CONE1062 IF (ICOMP(IDFCON(1,J),NAMC(IAT)).EQ.0) GO TO 90 CONE1063 80 CONTINUE CONE1064 C CONE1065 C ATOM NAME NOT IN THE TABLE FOR THIS RESIDUE. THIS IS PROBABLY CONE1066 C AN ERROR. CONE1067 C CONE1068 WRITE (IOUT,290) NATOMC(IAT),NAMC(IAT),NALTC(IAT),NAMRSC,NCHANC,NUCONE1069 1MC,INSC,XC(IAT),YC(IAT),ZC(IAT) CONE1070 GO TO 200 CONE1071 C CONE1072 C GENERATE CONNECTIVITY FOR ATOM IAT CONE1073 C CONE1074 90 NXT=0 CONE1075 ISTART=J CONE1076 DO 100 I=1,50 ICONAT(I)=0 CONE1078 100 CONTINUE CONE1079 C CONE1080 C IF ATOM IS N MUST PUT IN NUMBER OF PREVIOUS C (P AND O3* FOR TRNA)CONE1081 C CONE1082 IF ((ICOMP(NAMC(IAT),NAMNN).NE.0).AND.(ICOMP(NAMC(IAT),NAMPP).NE.0CONE1083 1)) GO TO 130 CONE1084 IF (NUMCSV.EQ.0) GO TO 130 CONE1085 DO 120 I=1,NUMCSV CONE1086 DSTSQ=(XCSAVE(I)-XC(IAT))**2+(YCSAVE(I)-YC(IAT))**2+(ZCSAVE(I)-ZC(CONE1087 1IAT))**2 CONE1088 C CONE1089 C ONLY FORM INTERRESIDUE BONDS IF THE TWO ATOMS ARE LESS THAN 2.0 CONE1090 C ANGSTROMS APART. CONE1091 C CONE1092 IF (DSTSQ.LE.4.0) GO TO 110 CONE1093 DSTNCE=SQRT(DSTSQ) CONE1094 WRITE (IOUT,300) DSTNCE,NCSAVE(I),NATOMC(IAT) CONE1095 GO TO 120 CONE1096 110 IF ((NALTC(IAT).NE.NCALTS(I)).AND.(NALTC(IAT).NE.IBLANK).AND.(NCALCONE1097 1TS(I).NE.IBLANK)) GO TO 120 CONE1098 NXT=NXT+1 CONE1099 ICONAT(NXT)=NCSAVE(I) CONE1100 120 CONTINUE CONE1101 130 INDL=1 CONE1102 INDSV=1 CONE1103 DO 150 K=2,6 CONE1104 C CONE1105 C IF NO MORE BONDS NEED TO BE FORMED FOR THIS ATOM GO FINISH UP. CONE1106 C CONE1107 IF (ICOMP(IDFCON(K,J),0).EQ.0) GO TO 160 CONE1108 DO 140 L=INDL,IATNMC CONE1109 C CONE1110 C NOW MUST FIND ATOM NUMBER IN RESIDUE CONE1111 C CONE1112 IF (ICOMP(IDFCON(K,J),NAMC(L)).NE.0) GO TO 140 CONE1113 C CONE1114 C ALTERNATE POSITION INDICATORS MUST MATCH OR BE BLANK CONE1115 C CONE1116 IF ((NALTC(IAT).NE.NALTC(L)).AND.(NALTC(IAT).NE.IBLANK).AND.(NALTCCONE1117 1(L).NE.IBLANK)) GO TO 140 CONE1118 NXT=NXT+1 CONE1119 ICONAT(NXT)=NATOMC(L) CONE1120 INDSV=L CONE1121 140 CONTINUE CONE1122 INDL=INDSV CONE1123 150 CONTINUE CONE1124 C CONE1125 C IF ATOM IS C MUST PUT IN NUMBER OF NEXT N (O3* AND P FOR TRNA) CONE1126 C CONE1127 160 CONTINUE CONE1128 IF ((ICOMP(NAMC(IAT),NAMCC).NE.0).AND.(ICOMP(NAMC(IAT),NAMO3).NE.0CONE1129 1)) GO TO 190 CONE1130 IF (NUMNSV.EQ.0) GO TO 190 CONE1131 DO 180 I=1,NUMNSV CONE1132 DSTSQ=(XNSAVE(I)-XC(IAT))**2+(YNSAVE(I)-YC(IAT))**2+(ZNSAVE(I)-ZC(CONE1133 1IAT))**2 CONE1134 C CONE1135 C ONLY FORM INTERRESIDUE BONDS IF THE TWO ATOMS ARE LESS THAN 2.0 CONE1136 C ANGSTROMS APART. CONE1137 C CONE1138 IF (DSTSQ.LE.4.0) GO TO 170 CONE1139 DSTNCE=SQRT(DSTSQ) CONE1140 WRITE (IOUT,300) DSTNCE,NATOMC(IAT),NNSAVE(I) CONE1141 GO TO 180 CONE1142 170 IF ((NALTC(IAT).NE.NNALTS(I)).AND.(NALTC(IAT).NE.IBLANK).AND.(NNALCONE1143 1TS(I).NE.IBLANK)) GO TO 180 CONE1144 NXT=NXT+1 CONE1145 ICONAT(NXT)=NNSAVE(I) CONE1146 180 CONTINUE CONE1147 190 CONTINUE CONE1148 IF (NXT.EQ.0) GO TO 200 CONE1149 WRITE (INT,310) NXT,NATOMC(IAT),(ICONAT(IND),IND=1,NXT) CONE1150 200 CONTINUE CONE1151 C CONE1152 C DONE WITH THIS RESIDUE. MUST SAVE NUMBER OF C FOR USE WITH NEXT CONE1153 C RESIDUE (O3* FOR TRNA). THERE MAY BE ALTERNATE POSITIONS TO WORRYCONE1154 C ABOUT SO BE PREPARED TO SAVE SEVERAL. CONE1155 C CONE1156 NUMCSV=0 CONE1157 DO 210 I=1,IATNMC CONE1158 IF ((ICOMP(NAMC(I),NAMCC).NE.0).AND.(ICOMP(NAMC(I),NAMO3).NE.0)) GCONE1159 1O TO 210 CONE1160 IF (NUMCSV.GE.5) GO TO 220 CONE1161 NUMCSV=NUMCSV+1 CONE1162 NCSAVE(NUMCSV)=NATOMC(I) CONE1163 NCALTS(NUMCSV)=NALTC(I) CONE1164 XCSAVE(NUMCSV)=XC(I) CONE1165 YCSAVE(NUMCSV)=YC(I) CONE1166 ZCSAVE(NUMCSV)=ZC(I) CONE1167 210 CONTINUE CONE1168 GO TO 230 CONE1169 220 WRITE (IOUT,270) NAMC(I),NAMRSC,NCHANC,NUMC,INSC CONE1170 C CONE1171 C MOVE NEXT RESIDUE TO BE CURRENT RESIDUE CONE1172 C CONE1173 230 CONTINUE CONE1174 IF (IATNMN.EQ.0) GO TO 260 CONE1175 IF (JCODEC.NE.0) GO TO 260 CONE1176 DO 240 I=1,IATNMN CONE1177 NATOMC(I)=NATOMN(I) CONE1178 NAMC(I)=NAMN(I) CONE1179 NALTC(I)=NALTN(I) CONE1180 XC(I)=XN(I) CONE1181 YC(I)=YN(I) CONE1182 ZC(I)=ZN(I) CONE1183 240 CONTINUE CONE1184 NUMC=NUMN CONE1185 NCHANC=NCHANN CONE1186 NAMRSC=NAMRSN CONE1187 INSC=INSN CONE1188 IATNMC=IATNMN CONE1189 JCODEC=JCODEN CONE1190 GO TO 20 CONE1191 C CONE1192 C COME HERE IF PREVIOUS ERROR CODE WAS 3 AND IT IS 3 AGAIN. CONE1193 C THIS HAPPENS ONLY WITH A DOUBLE END-OF-FILE AND IT IS TIME TO QUITCONE1194 C CONE1195 250 JCODEC=5 CONE1196 260 CONTINUE CONE1197 NUMNSV=0 CONE1198 NUMCSV=0 CONE1199 RETURN CONE1200 C CONE1201 C CONE1202 C CONE1203 270 FORMAT (46H0 MORE THAN FIVE ALTERNATE POSITIONS FOR ATOM ,A4,1X,A3CONE1204 1,1X,A1,1X,I3,A1/17H ONLY FIVE SAVED) CONE1205 280 FORMAT (49H0 NO IMPLICIT CONNECTIVITY GENERATED FOR RESIDUE ,A3) CONE1206 290 FORMAT (61H0 POSSIBLE BAD ATOM NAME - NO IMPLICIT CONNECTIVITY GENCONE1207 1ERATED/20X,I5,1X,A4,A1,1X,A3,1X,A1,1X,I4,A1,1X,3F10.5) CONE1208 300 FORMAT (45H0 MAINCHAIN C-N DISTANCE OR O3*-P DISTANCE IS/1X,F10.5,CONE1209 121H ANGSTROMS FOR ATOMS ,2I5/20H ASSUMED NOT BONDED) CONE1210 310 FORMAT (11I5) CONE1211 END CONE1212 SUBROUTINE NXTGET (NATOM,NAM,NALT,NAMRS,NCHAN,NUM,INS,X,Y,Z,IATNUMCONE1213 1,JCODE,IFMT) CONE1214 C CONE1215 C THIS ROUTINE WILL COLLECT ATOM AND HETATM RECORDS TO FORM AN CONE1216 C ENTIRE RESIDUE OR NUCLEOTIDE. IT WILL ALSO SAVE ATOM NUMBERS CONE1217 C OF SG ATOMS INVOLVED IN DISULFIDE BRIDGES. CONE1218 C CONE1219 C NATOM IS THE ATOM SERIAL NUMBER CONE1220 C NAM IS THE ATOM NAME CONE1221 C NALT IS THE ALTERNATE POSITION INDICATOR CONE1222 C NAMRS IS THE RESIDUE NAME CONE1223 C NCHAN IS THE CHAIN INDICATOR CONE1224 C NUM IS THE RESIDUE NUMBER CONE1225 C INS IS THE INSERTION CODE CONE1226 C X, Y, Z ARE THE COORDINATES OF THE ATOM CONE1227 C CONE1228 C IATNUM IS THE NUMBER OF ATOMS IN THE RESIDUE CONE1229 C CONE1230 C IFMT IS AN ARRAY STORING THE FORMAT USED TO READ ATOM AND HETATM CONE1231 C RECORDS FROM A PROTEIN DATA BANK ENTRY. IT IS DEFINED IN THE CONE1232 C MAIN PROGRAM AND USED IN SUBROUTINE NXTLIN. CONE1233 C CONE1234 C JCODE = 0 (SET BY NXTLIN) FOR GOOD ATOM CONE1235 C 1 (SET BY NXTLIN) FOR TER CODE CONE1236 C 2 (SET BY NXTLIN) FOR END CODE CONE1237 C 3 (SET BY NXTLIN) FOR END-OF-FILE SENSED CONE1238 C 4 (SET BY NXTLIN) FOR CONECT RECORD CONE1239 C 5 (SET BY IMPLCN) FOR DOUBLE END-OF-FILE CONE1240 C CONE1241 C CONE1242 C THE FOLLOWING VARIABLES IN THIS ROUTINE ARE USED TO STORE CONE1243 C CHARACTERS AT 4 PER WORD CONE1244 C CONE1245 C IFMT, INS, INSL, ISG, ISSCHA, ISSINS, NALT, NALTL, NAM, NAML, CONE1246 C NAMRS, NAMRSL, NCHAN, NCHANL CONE1247 C CONE1248 COMMON /BONDS/ ISSCHA(100),ISSNUM(100),ISSINS(100),ISSNAT(100),NUMCONE1249 1SSB CONE1250 COMMON /FILES/ INP,IOUT,IDATA,ITEMP,INT,ICONCT DIMENSION NATOM(200), NALT(200), NAM(200), X(200), Y(200), Z(200) CONE1251 DIMENSION IFMT(20) CONE1252 DATA ISG/4H SG / CONE1253 DATA NEWRES/0/ CONE1254 ICOMP(I,J)=I-J CONE1255 IATNUM=0 CONE1256 C CONE1257 C CHECK TO SEE IF THERE IS A LINE LEFT OVER FROM LAST TIME. CONE1258 C CONE1259 IF (NEWRES.EQ.0) GO TO 10 CONE1260 NEWRES=0 CONE1261 GO TO 20 CONE1262 10 CALL NXTLIN (NATOML,NAML,NALTL,NAMRSL,NCHANL,NUML,INSL,XL,YL,ZL,IFCONE1263 1MT,JCODE) CONE1264 IF (JCODE.NE.0) RETURN CONE1265 IF (IATNUM.EQ.0) GO TO 20 CONE1266 IF (ICOMP(NUM,NUML).NE.0) GO TO 50 CONE1267 IF (ICOMP(NAMRS,NAMRSL).NE.0) GO TO 50 CONE1268 IF (ICOMP(INS,INSL).NE.0) GO TO 50 CONE1269 IF (ICOMP(NCHAN,NCHANL).NE.0) GO TO 50 CONE1270 C CONE1271 C IF THIS ATOM IS PART OF THE CURRENT RESIDUE STORE IT AND KEEP CONE1272 C READING UNTIL RESIDUE IS COMPLETE. CONE1273 C CONE1274 20 CONTINUE IF(IATNUM.LT.200) GO TO 21 IF(IMESS.EQ.1) GO TO 10 WRITE(IOUT,100) NAMRS,NCHAN,NUM,INSL IMESS=1 GO TO 10 21 IATNUM=IATNUM+1 CONE1275 NATOM(IATNUM)=NATOML CONE1276 NALT(IATNUM)=NALTL CONE1277 NAM(IATNUM)=NAML CONE1278 NAMRS=NAMRSL CONE1279 NCHAN=NCHANL CONE1280 NUM=NUML CONE1281 INS=INSL CONE1282 X(IATNUM)=XL CONE1283 Y(IATNUM)=YL CONE1284 Z(IATNUM)=ZL CONE1285 C CONE1286 C SAVE ATOM NUMBER OF ANY SG ATOM THAT IS INVOLVED IN DISULFIDE CONE1287 C BRIDGES. CONE1288 C CONE1289 IF (ICOMP(NAM(IATNUM),ISG).NE.0) GO TO 10 CONE1290 IF (NUMSSB.EQ.0) GO TO 10 CONE1291 DO 30 I=1,NUMSSB CONE1292 IF (ICOMP(NCHAN,ISSCHA(I)).NE.0) GO TO 30 CONE1293 IF (ICOMP(NUM,ISSNUM(I)).NE.0) GO TO 30 CONE1294 IF (ICOMP(INS,ISSINS(I)).NE.0) GO TO 30 CONE1295 GO TO 40 CONE1296 30 CONTINUE CONE1297 GO TO 10 CONE1298 40 ISSNAT(I)=NATOM(IATNUM) CONE1299 GO TO 10 CONE1300 50 NEWRES=1 CONE1301 IMESS=0 RETURN CONE1302 100 FORMAT(28H0TOO MANY ATOMS IN RESIDUE ,A3,1X,A1,1X,I3,A1,24H -EXCE 1SS WILL BE IGNORED) END CONE1303 SUBROUTINE NXTLIN (NATOML,NAML,NALTL,NAMRSL,NCHANL,NUML,INSL,XL,YLCONE1304 1,ZL,IFMT,JCODE) CONE1305 C CONE1306 C THIS ROUTINE WILL PRINT CERTAIN LINES ON THE OUTPUT FILE, CONE1307 C STORE INFORMATION FROM SSBOND RECORDS AND CONTINUE READING. FOR CONE1308 C ATOM AND HETATM RECORDS THE NEEDED PARAMETERS ARE RETURNED VIA THECONE1309 C ARGUMENT LIST. FOR CONECT RECORDS THE INFORMATION IS RETURNED CONE1310 C VIA COMMON BLOCK CONNS. CONE1311 C CONE1312 C IFMT IS AN ARRAY STORING THE FORMAT USED TO READ ATOM AND HETATM CONE1313 C RECORDS FROM A PROTEIN DATA BANK ENTRY. IT IS DEFINED IN THE CONE1314 C MAIN PROGRAM AND USED BELOW. CONE1315 C CONE1316 C CONE1317 C JCODE = 0 (SET BY NXTLIN) FOR GOOD ATOM CONE1318 C 1 (SET BY NXTLIN) FOR TER CODE CONE1319 C 2 (SET BY NXTLIN) FOR END CODE CONE1320 C 3 (SET BY NXTLIN) FOR END-OF-FILE SENSED CONE1321 C 4 (SET BY NXTLIN) FOR CONECT RECORD CONE1322 C 5 (SET BY IMPLCN) FOR DOUBLE END-OF-FILE CONE1323 C CONE1324 C CONE1325 C NATOML IS THE ATOM SERIAL NUMBER CONE1326 C NAML IS THE ATOM NAME CONE1327 C NALTL IS THE ALTERNATE POSITION INDICATOR CONE1328 C NAMRSL IS THE RESIDUE NAME CONE1329 C NCHANL IS THE CHAIN INDICATOR CONE1330 C NUML IS THE RESIDUE NUMBER CONE1331 C INSL IS THE INSERTION CODE CONE1332 C XL, YL, ZL ARE THE COORDINATES OF THE ATOM CONE1333 C CONE1334 C THE FOLLOWING VARIABLES IN THIS ROUTINE ARE USED TO STORE CONE1335 C CHARACTERS AT 4 PER WORD CONE1336 C CONE1337 C IATOM, IAUTH, IBLANK, ICMP, ICONN, ICONRC, IDATE, IEND, IFMT, CONE1338 C IHEAD, IHETA, INSL, INTRY, IREC, IREMA, ISSBND, ISSCHA, ISSINS,CONE1339 C ITER, JRNL, NALTL, NAML, NAMRSL, NCHANL CONE1340 C CONE1341 C THE FOLLOWING VARIABLES IN THIS ROUTINE ARE USED TO STORE CONE1342 C CHARACTERS AT 10 PER WORD CONE1343 C CONE1344 C LINE CONE1345 C CONE1346 DIMENSION IFMT(20) CONE1347 DIMENSION IDATE(3) CONE1348 DIMENSION IREC(20) CONE1349 DIMENSION LINE(20) CONE135 COMMON /BONDS/ ISSCHA(100),ISSNUM(100),ISSINS(100),ISSNAT(100),NUMCONE1351 1SSB CONE1352 COMMON /CONNS/ ICONNS,ICONRC(20) CONE1353 COMMON /FILES/ INP,IOUT,IDATA,ITEMP,INT,ICONCT CONE1354 DATA ISSBND/4HSSBO/,ICONN/4HCONE/ CONE1355 DATA IATOM/4HATOM/,IHEAD/4HHEAD/,ICMP/4HCOMP/,ITER/4HTER / CONE1356 DATA IEND/4HEND /,IAUTH/4HAUTH/,JRNL/4HJRNL/,IHETA/4HHETA/ CONE1357 DATA IREMA/4HREMA/ CONE1358 DATA IBLANK/4H / CONE1359 ICOMP(I,J)=I-J CONE1360 JCODE=0 CONE1361 10 READ (IDATA,130,END=80) IREC C C CONE1363 C THE STATEMENT BELOW WILL TRANSFER CONTROL TO STATEMENT 80 IF AN CONE1364 C END-OF-FILE WAS ENCOUNTERED ON THE INPUT DEVICE. IF NO END-OF- CONE1365 C FILE IS SENSED CONTROL IS ASSUMED BY STATEMENT 20 CONE1366 C CONE1367 C IF (EOF(IDATA)) 80,20 CONE1368 C CONE1369 C IDENTIFY TYPE OF RECORD CONE1370 C CONE1371 20 IF (ICOMP(IREC(1),IATOM).EQ.0) GO TO 30 CONE1372 IF (ICOMP(IREC(1),IHETA).EQ.0) GO TO 30 CONE1373 IF (ICOMP(IREC(1),IREMA).EQ.0) GO TO 10 CONE1374 IF (ICOMP(IREC(1),ICONN).EQ.0) GO TO 110 CONE1375 IF (ICOMP(IREC(1),IHEAD).EQ.0) GO TO 50 CONE1376 IF (ICOMP(IREC(1),ICMP).EQ.0) GO TO 60 CONE1377 IF (ICOMP(IREC(1),ITER).EQ.0) GO TO 70 CONE1378 IF (ICOMP(IREC(1),IAUTH).EQ.0) GO TO 60 CONE1379 IF (ICOMP(IREC(1),IEND).EQ.0) GO TO 40 CONE1380 IF (ICOMP(IREC(1),JRNL).EQ.0) GO TO 60 CONE1381 IF (ICOMP(IREC(1),ISSBND).EQ.0) GO TO 90 CONE1382 GO TO 10 CONE1383 C CONE1384 C ATOM OR HETATM RECORD CONE1385 C CONE1386 30 CONTINUE CONE1387 C REWIND ITEMP CONE1388 C WRITE(ITEMP,130)IREC CONE1389 C REWIND ITEMP CONE1390 C READ(ITEMP,IFMT) NATOML,NAML,NALTL,NAMRSL,NCHANL,NUML,INSL,XL,YL, CONE1391 C ZL CONE1392 ENCODE (80,130,LINE(1) )(IREC(I),I=1,20) CONE1393 DECODE (80,IFMT,LINE(1) )NATOML,NAML,NALTL,NAMRSL,NCHANL,NUML,INSLCONE1394 1,XL,YL,ZL CONE1395 RETURN CONE1396 40 JCODE=2 CONE1397 RETURN CONE1398 C CONE1399 C HEADER RECORD CONE1400 C CONE1401 50 CONTINUE CONE1402 C REWIND ITEMP CONE1403 C WRITE(ITEMP,130)IREC CONE1404 C REWIND ITEMP CONE1405 C READ(ITEMP,140) IDATE,INTRY CONE1406 ENCODE (80,130,LINE(1) )(IREC(I),I=1,20) CONE1407 DECODE (80,140,LINE(1) )IDATE,INTRY CONE1408 WRITE (IOUT,150) INTRY,IDATE CONE1409 WRITE (ICONCT,160) INTRY CONE1410 GO TO 10 CONE1411 C CONE1412 C SHIFT THE *COMPND*, *AUTH* OR *JRNL* INFORMATION IN IREC LEFT BY CONE1413 C 10 CHARACTERS AND PRINT THE STRING CONE1414 C CONE1415 60 CONTINUE CONE1416 C REWIND ITEMP CONE1417 C WRITE(ITEMP,130)IREC CONE1418 C REWIND ITEMP CONE1419 C READ(ITEMP,170)(IREC(I),I=1,15) CONE1420 ENCODE (80,130,LINE(1) )(IREC(I),I=1,20) CONE1421 DECODE (80,170,LINE(1) )(IREC(I),I=1,15) CONE1422 WRITE (IOUT,180) (IREC(I),I=1,15) CONE1423 GO TO 10 CONE1424 C CONE1425 C TER RECORD CONE1426 C CONE1427 70 JCODE=1 CONE1428 RETURN CONE1429 80 JCODE=3 CONE1430 RETURN CONE1431 C CONE1432 C SSBOND RECORD CONE1433 C CONE1434 90 CONTINUE CONE1435 IF (NUMSSB.GE.100) GO TO 100 CONE1436 INDSSB=NUMSSB+1 CONE1437 INDP1=NUMSSB+2 CONE1438 C REWIND ITEMP CONE1439 C WRITE(ITEMP,130)IREC CONE1440 C REWIND ITEMP CONE1441 C READ(ITEMP,190) ISSCHA(INDSSB),ISSNUM(INDSSB),ISSINS(INDSSB), CONE1442 C ISSCHA(INDP1),ISSNUM(INDP1),ISSINS(INDP1) CONE1443 ENCODE (80,130,LINE(1) )(IREC(I),I=1,20) CONE1444 DECODE (80,190,LINE(1) )ISSCHA(INDSSB),ISSNUM(INDSSB),ISSINS(INDSSCONE1445 1B),ISSCHA(INDP1),ISSNUM(INDP1),ISSINS(INDP1) CONE1446 NUMSSB=NUMSSB+2 CONE1447 GO TO 10 CONE1448 100 WRITE (IOUT,200) CONE1449 GO TO 10 CONE1450 C CONE1451 C CONECT RECORD CONE1452 C CONE1453 110 CONTINUE CONE1454 C REWIND ITEMP CONE1455 C WRITE(ITEMP,130)IREC CONE1456 C REWIND ITEMP CONE1457 C READ(ITEMP,210)ICONNS CONE1458 ENCODE (80,130,LINE(1) )(IREC(I),I=1,20) CONE1459 DECODE (80,210,LINE(1) )ICONNS CONE1460 DO 120 I=1,18 CONE1461 ICONRC(I)=IREC(I) CONE1462 120 CONTINUE CONE1463 ICONRC(19)=IBLANK CONE1464 ICONRC(20)=IBLANK CONE1465 JCODE=4 CONE1466 RETURN CONE1467 C CONE1468 C CONE1469 C CONE1470 130 FORMAT (20A4) CONE1471 140 FORMAT (50X,2A4,A2,2X,A4) CONE1472 150 FORMAT (25H0PROTEIN DATA BANK ENTRY ,A4,9H DATED ,2A4,A2,4H FOR)CONE1473 160 FORMAT (A4) CONE1474 170 FORMAT (10X,15A4) CONE1475 180 FORMAT (1X,15A4) CONE1476 190 FORMAT (15X,A1,1X,I4,A1,7X,A1,1X,I4,A1) CONE1477 200 FORMAT (60H0 MORE THAN 50 SSBOND RECORDS FOUND - EXCESS WILL BE IGCONE1478 1NORED) CONE1479 210 FORMAT (6X,I5) CONE1480 END CONE1481 SUBROUTINE SRTCON (IARRAY,NUM) CONE1482 C CONE1483 C TAKE THE LAST NUMBER IN A LIST OF ATOM NUMBERS AND PUT IT IN CONE1484 C ITS PROPER PLACE IN ASCENDING ORDER. THIS IS USED FOR DISULFIDE CONE1485 C BRIDGES WHERE THE NUMBER OF THE SG ATOM IS ADDED TO THE END OF CONE1486 C THE LIST. CONE1487 C CONE1488 C IARRAY IS AN ARRAY OF ATOM NUMBERS CONE1489 C NUM IS THE SUBSCRIPT OF THE LAST ATOM NUMBER CONE1490 C CONE1491 C CONE1492 DIMENSION IARRAY(NUM) IND=NUM-1 CONE1494 DO 10 I=1,IND CONE1495 IF (IARRAY(NUM).LE.IARRAY(I)) GO TO 20 CONE1496 10 CONTINUE CONE1497 GO TO 40 CONE1498 20 ISAVE=IARRAY(NUM) CONE1499 ICNT=NUM-I CONE1500 DO 30 J=1,ICNT CONE1501 K=NUM-J CONE1502 IARRAY(K+1)=IARRAY(K) CONE1503 30 CONTINUE CONE1504 IARRAY(I)=ISAVE CONE1505 40 RETURN CONE1506 END CONE1507 SUBROUTINE CHKORD (IATOM,IARRAY,N) CONE1508 C CONE1509 C MAKE SURE THAT THE NUMBERS ON THE IMPLICIT CONECT RECORD ARE IN CONE1510 C ASCENDING ORDER. IF NOT THERE PROBABLY ARE ATOMS OUT OF ORDER CONE1511 C IN THE DATA ENTRY. CONE1512 C CONE1513 C IATOM IS THE NUMBER OF THE ATOM, ONLY USED FOR ERROR MESSAGES CONE1514 C IARRAY IS THE ARRAY OF ATOM NUMBERS BEING CHECKED CONE1515 C N IS THE NUMBER OF ATOMS IN IARRAY CONE1516 C CONE1517 C CONE1518 COMMON /FILES/ INP,IOUT,IDATA,ITEMP,INT,ICONCT CONE1519 DIMENSION IARRAY(N) CONE1520 IF (N.EQ.1) RETURN CONE1521 NM1=N-1 CONE1522 DO 10 I=1,NM1 CONE1523 IP1=I+1 CONE1524 IF (IARRAY(I).GE.IARRAY(IP1)) GO TO 20 CONE1525 10 CONTINUE CONE1526 RETURN CONE1527 20 WRITE (IOUT,30) IATOM,(IARRAY(I),I=1,N) CONE1528 RETURN CONE1529 C CONE1530 C CONE1531 C CONE1532 30 FORMAT (57H0 POSSIBLE ATOM ORDERING ERROR IN PROTEIN DATA BANK ENTCONE1533 1RY/31H CONECT NOT IN ASCENDING ORDER/1X,10I5) CONE1534 END CONE1535