C ********************** 00000001 C * SUBROUTINE ENEST1 * INPUT: INTERNAL STABILITY PARAMETERS 00000002 C ********************** 00000003 SUBROUTINE ENEST1(NL1) 00000004 COMMON MTN,MLP,N1,N,NN,MINB,MAXB/NLL/N8,N9,DT,CC,CA,QPRO(20) 00000005 1/ENER1/SH(9,20),SB(3,20),SPEV(3,20),ZNEL(20),EPAR(19),RAD(20), 00000006 2SH1(20),SH2(20),SISH(20),FKIN(20),FETURN(20),FEEDGE(20),FEBET(20),00000007 3SIS1(20,2),DTZN(20),DTH(20),DTA(20),UR(20,6),DTP(20),DXX(20), 00000008 4SPARS(2,20,20),SBP(3,20),SPEP(3,20),EL(4,19),CEP(5,20) 00000009 5/ENER/SIG(9),ELP(20),CE(5,20),SPAR(6,20,20),SI(18,20),QSI(18,2), 00000010 6DE(29),PNAP/ENER2/KNSP,KSIG,KTES,KPRIN,KPROU2,SIG1(5) 00000011 7/INOU/KPROU1,AM(40),EVSTR(22),JA(507),B(500),CEE(5,20) 00000012 8/CT/NZON,NBEG,NNN,NZ1,LPRO,LGLY/DIM/SPARH(8,20,20) 00000013 9/VECT/V(800),SPARA(4,20,20),SPARP(3,20,20),V1(205),TRA(8,8),NZ,PFN00000014 */DT/DSHI,DSBI,DSBP,TSHI,TSHE,TSPA,TSI,TELP,TSBI,TSBE,TSPS,TSPB, 00000015 *TSBP,TSBPE,TSPBP,PH,YMY,E,T,FIN(3),SETPAR(4),E2(3,2,19),VW(20,2) 00000016 *,NVW,ELP1(20)/MLPP/MLPP,MAXBP,LP,LPP,LPE,SIGP(5) 00000017 */NDA/HUD(69),NCL,HXD(10),T300,E300,DTT,DSHEL,DSBETA,DSBETP 00000018 DIMENSION DIT(19),XH(100),JC(514),ANS(2),ANS1(6) 00000019 EQUIVALENCE (JC(8),JA(1)),(XH(1),CE(1)),(DIT(1),DSHI) 00000020 DATA ANS/4H NO ,4H YES/,ANS1/4H NO ,4H NO ,4H NO ,4H NO ,4H NO ,4H00000021 1 NO / 00000022 C CONDITIONS: PH, IONIC STRENGTH, DIEL. PERMITTIVITY, T (K) 00000023 IF(NCL.LT.2) E300=E 00000025 IF(NCL.LT.2) T300=T 00000026 DO 110 I=16,19 00000027 IF(XH(I).NE.0.) DIT(I)=ABS(XH(I)) 00000028 110 CONTINUE 00000029 IF(NCL.LT.2) DTT=T-T300 00000030 DT=DTT 00000031 C PARAMETER = EXP(-(FREE ENERGY)/RT) 00000033 C 00000034 READ (13) SETPAR,DXX,AM,SIG,SIG1,SIGP,TRA,SH,SH1,SH2,SISH,SPARA, 00000035 1SPARH,LPRO,LGLY,SB,SPARS,SPAR,SPEV,SBP,SPARP,SPEP,ZNEL,DTH,DTA,DTP00000036 2,DTZN,E1,EL,SI,QSI,SIS1,QPRO,CC,CA,RAD 00000037 C 00000038 C SEE 'MANUAL' - INPUT 00000039 C 00000040 QPR1=ABS(ELP(1))+ABS(ELP(6))+ABS(ELP(7))+ABS(ELP(14))+ABS(ELP(16))00000051 IF(KSIG.GT.0) GOTO 1001 00000052 IF(ELP(1).GT.0) SIG(1)=ELP(1) 00000053 IF(ELP(6).GT.0) SIG(6)=ELP(6) 00000054 IF(ELP(16).GT.0) SIGP(2)=ELP(16) 00000055 IF(ELP(7).LE.0) GOTO 1002 00000056 Q=ELP(7)/(SIG(2)+SIG(3)+SIG(4)+SIG(5)) 00000057 SIG(2)=SIG(2)*Q 00000058 SIG(3)=SIG(3)*Q 00000059 SIG(4)=SIG(4)*Q 00000060 SIG(5)=SIG(5)*Q 00000061 1002 IF(ELP(14).LE.0) GOTO 1003 00000062 Q=ELP(14)*SQRT(SIG(8)/SIG(9)) 00000063 SIG(9)=ELP(14)*SQRT(SIG(9)/SIG(8)) 00000064 SIG(8)=Q 00000065 1003 SIGP(1)=SIG(6) 00000066 SIGP(4)=SIG(1) 00000067 1001 IF(KSIG.LE.0) GOTO 111 00000068 DO 112 I=1,9 00000069 IF(ELP(I).GT.0.) SIG(I)=ELP(I) 00000070 IF(I.LE.5.AND.ELP(I+9).GT.0.) SIG1(I)=ELP(I+9) 00000071 IF(I.LE.5.AND.ELP(I+14).GT.0.) SIGP(I)=ELP(I+14) 00000072 112 CONTINUE 00000073 C 00000074 C SEE 'MANUAL' - INPUT 00000075 C 00000076 111 MTN=4 00000095 IF(KTES.LE.0) GOTO 113 00000124 DT=0. 00000125 DO 114 I=1,20 00000126 IF(XH(I+20).GT.0.) SH(1,I)=XH(I+20) 00000127 IF(XH(I+40).GT.0.) SB(1,I)=XH(I+40) 00000128 IF(XH(I+60).GT.0.) SBP(1,I)=XH(I+60) 00000129 IF(XH(I+80).NE.0.) ZNEL(I)=XH(I+80) 00000130 114 CONTINUE 00000131 C 00000132 C SEE 'MANUAL' - INPUT 00000133 C 00000134 113 IF(KNSP.LE.0) GOTO 115 00000171 DO 116 I=1,15 00000172 DIT(I)=1.+XH(I) 00000173 IF(I.LE.3) DIT(I)=ABS(DIT(I)) 00000174 116 CONTINUE 00000175 TSPSP=1.+XH(20) 00000176 115 IF(KNSP.GT.0) SIGP(3)=TSPSP*SIGP(3)/(TSPS+.000001) 00000177 302 FORMAT(' PARAMETER SET ',4A4,' IS USED TO ESTIMATE THE INTERNAL00000178 1 SECONDARY STRUCTURE STABILITY'/17X,16('='),' IT IS ',20A4) 00000179 303 FORMAT( /' CHANGE: MEDIUM 00000180 5CHANGE SIG MODIF. EFF. T ** PRINT - INPUT PARAMETERS INTE00000181 6RM. OUTPUT' /10X,A4,11X,A4,9X,A4,20X,A4,7X,A4,11X,A4 /) 00000182 304 FORMAT(20(2X,A4)) 00000183 306 FORMAT(5X,20F5.2) 00000184 307 FORMAT(1X,20F6.2) 00000185 311 FORMAT(/' NON-SPECIFIC MODIFICATIONS OF STABILITY PARAMETERS:' / 00000186 1' HELIX: (1+DELTA(S))=',F4.2,' (300/T(S))=',F4.1,' (300/T(EN00000187 2DS))=',F4.1,' (300/T(PAIRS))=',F4.1,' TURN: (300/T)=',F4.1 /00000188 3' LOOP: (300/T)=',F4.1,' BETA-SHEET: (1+DELTA(S))=',F4.2, 00000189 4':AP,',F5.2,':P (300/T(S))=',F4.1,':AP,',F4.1,':P' / 00000190 5' (300/T(BETA EDGE))=',F4.1,':AP,',F4.1,':P (300/T(STRD.PAIR))=00000191 6',F4.1,':AP,',F4.1,':P (300/T(SHEET PAIR))=',F4.1,':AP,',F4.1, 00000192 7':P' /) 00000193 314 FORMAT(/1X,12('='),'NON-SPECIFIC PARAMETERS OF INITIATION',10('=')00000194 1,'* SIG *',9('='),'NON-SPECIFIC PARAMETERS OF ELONGATION',8('=') /00000195 212X,15('-'),'ANTIPARALLEL SHEET',14('-'),' ******* ',16('-'), 00000196 3'ANTIPARALLEL SHEET',17('-') / 00000197 4' HELIX TURN 1 TURN 2 TURN 3 TURN 4 LOOP',11X, 00000198 5' EDGE: NH-,CO-,:OUT EDGE: NH-,CO-:IN' / 2X,F7.5, 00000199 64(3X,F7.5),3X,F8.6,21X,F5.3,16X,F5.3 / 00000200 7' HELIX -----ANTIPARALLEL BETA-HAIRPIN----- PARALLEL ',6X00000201 8,'HAIRPIN',5X,13('-'),'PARALLEL SHEET',14('-') / 00000202 9' IN LOOP BULGE ANGLE DISRUPTION LOOP',9X, 00000203 *'DISRUPT.',4X,'HELIX IN LOOP EDGE STRAND INCREASE OF' /2X,F7.5,00000204 14X,3(3X,F7.5),9X,F8.6,2(8X,F5.3),10X,F5.3,7X,'INTRA-STRAND' /108X,00000205 2'INTERACTIONS' /' KINETIC FACTOR= (FR.EN.TURN/RT)*(FR.EN.EDGE/RT00000206 3)*2 =',F4.1,'*',F4.2,'*2 =',F4.1,' (EXPERIMENT: 4--6)',20X,F5.1 /)00000207 315 FORMAT(/' HELIX STABILITY (SH)- 1=INTERNAL. TERMINAL EFFECTS - 2-00000208 16= -1,0,1,2,3 AT N-END, 7-11=3,2,1,0,-1 AT C-END' /) 00000209 316 FORMAT(/' HELIX,PAIRS 0-K, HYDROPHOBIC, STERICAL INTERACTIONS',5900000210 1X,'K' /) 00000211 317 FORMAT(1X,A4,1X,20F5.2) 00000212 318 FORMAT(/' HELIX, H-BONDS IN PAIRS 0-3, 0-4',41X,'(K IN ''0-K'' /00000213 1CHARGE OF ''0''/ /CHARGE OF ''K''/)' /) 00000214 319 FORMAT(/' CROSS-BETA STABILITY (SB) - 1=INTERNAL. SPECIFIC EDGE E00000215 1FFECTS - 2=EDGE, NH-,CO- OUT, 3=EDGE, NH-,CO- IN *==*' /110X,'00000216 22 1==3' /110X,'*==*' ) 00000217 320 FORMAT(/' STRAND PAIRS 0-K, NOT CHARGED',81X,'K' /) 00000218 321 FORMAT(/' SHEET PAIRS NOT CHARGED - I=1 I=2 I=3 00000219 1 I=4 I=5 I=6 ',29X,'I' //31X,' *==* =* *= X==300000220 2 =0 X= 0==X =X 6=' /31X,'=0 1= 0==2 =* *= *=00000221 3=* =* *= *==*' /31X,' *==* =* *= 0==X =X 4= X00000222 4==5 =0 X=' /) 00000223 322 FORMAT(/' AVERAGED SHEET PAIR INTERACTIONS - 1=INTERNAL, 2=EDGE00000224 1, NH-,CO- OUT, 3=EDGE, NH-,CO- IN' /) 00000225 323 FORMAT(/' TURN STABILITY PARAMETERS',83X,'TURN LENGTH' /) 00000226 324 FORMAT(/' LOOP STABILITY PARAMETERS' /) 00000227 325 FORMAT(/' SIGN AND PK OF IONIZATION' /) 00000228 326 FORMAT(/' GEOMETRY OF ELECTROSTATIC INTERACTIONS: 1,3-DISTANCE, 00000229 1 2,4- EFF.STRENGTH (1,2 -STRUCTURE, 3,4 -COIL)' /) 00000230 327 FORMAT(' HELIX-------------------HELIX PAIRS--------------------E00000231 1NDS BETA STRAND PAIRS ----------SHEET PAIRS-----------' /9X,'0-100000232 2 0-2 0-3 0-4 0-5 0-6 0-7 0-8 N+,C- 0-1 0-200000233 3 1 2 3 4 5 6') 00000234 328 FORMAT(1X,19F6.2 /) 00000235 329 FORMAT(/' +++++ CONDITIONS: PH=',F5.2,' ION.STRENGTH=',F4.2,' 00000236 1 DIELECTRIC CONSTANT=',F5.1,' T=',F6.1 /) 00000237 332 FORMAT(/' SECONDARY STRUCTURE STABILITY PARAMETERS UNDER THE GIVE00000238 1N CONDITIONS' // ' PARAMETERS OF ELECTROSTATIC INTERACTIONS'/) 00000239 333 FORMAT(/' CHARGES OF SIDE GROUPS' /) 00000240 334 FORMAT(/' HELIX, PAIRS 0-1, 0-2, 0-3, 0-4',75X,'100+K' /) 00000241 335 FORMAT(/' CROSS-BETA STABILITY PARAMETERS FOR RESIDUES IN ALA-SHE00000242 1ET' / ' 1)INITIATING STRAND 2)EDGE STRAND, NH- OUT 3)EDGE STR00000243 2AND, NH- IN 4)ADJOINING, NH- OUT 5)ADJOINING, NH- IN'/) 00000244 336 FORMAT(/' STRAND PAIRS',95X,'100+K' /) 00000245 337 FORMAT(/' SHEET PAIRS - I=1 I=2 I=3 00000246 1 I=4 I=5 I=6 ',27X,'100+I' //31X,' *==* =* *= X00000247 2==3 =0 X= 0==X =X 6=' /31X,'=0 1= 0==2 =* *= 00000248 3 *==* =* *= *==*' /31X,' *==* =* *= 0==X =X 4= 00000249 4 X==5 =0 X=' /) 00000250 340 FORMAT(/2X,'KINETIC FACTORS (FKIN); (FR.EN.TURN/RT); (FR.EN.EDGE00000251 1/RT); (FR.EN.BETA/RT) - FOR UNCHARGED HOMOPOLYPEPTIDES' /) 00000252 344 FORMAT('0',5X,20(1X,A4)) 00000253 345 FORMAT(' 0//K ',20(1X,A4),3X,I4) 00000254 346 FORMAT(' 0//I ',20(1X,A4),3X,I4) 00000255 347 FORMAT(/' CHARACTERISTIC RATIO FOR MEAN SQUARE END-TO-END DISTANC00000256 1E OF THE RANDOM COIL'/) 00000257 350 FORMAT(' TEMPERATURE INCREMENT OF INTERNAL STABILITY'/5X,20F5.3) 00000258 351 FORMAT(27H SPECIFIC INTERACTIONS OF ,A4,87H WITH: RESIDUE '-1' IN00000259 1 TURN; RESIDUE '-2' AT N-END OF TURN; RESIDUE '-3',N-END OF HELIX/00000260 236X,'& IN POSITION AFTER BETA-STRAND END') 00000261 352 FORMAT(' TEMPERATURE INCREMENT:'/1X,20F6.3 /' DIELECTRIC CONSTAN00000262 1T =',F5.1,'(AT',F5.0,'K) + ',F4.2,' * ',F4.0,' = ',F5.1,' AT T=' 00000263 2,F4.0,'K'/) 00000264 353 FORMAT(/20H 'NORMAL' RESIDUE: ,A4,21H SPECIFIC RESIDUES: ,2A4/) 00000265 355 FORMAT(6X,20(1X,A4),' ---P---',I4) 00000266 356 FORMAT(5X,20F5.2,2X,2F4.1) 00000267 357 FORMAT( /17H RESIDUE LENGTH=,F4.2,32H; PROJECTION ON THE CHAIN A00000268 1XIS=,F4.2/) 00000269 359 FORMAT(/' PARALLEL BETA STABILITY (SBP) - 1=INTERNAL. SPECIFIC ED00000270 1GE EFFECTS - 2=EDGE, NH-,CO- OUT, 3=EDGE, NH-,CO- IN |-|-|'/ 00000271 2113X,'2 1 3'/113X,'|/|/|' ) 00000272 361 FORMAT(/' PARALLEL SHEET PAIRS (NOT CHARGED) ', 00000273 * ' I=1: -*-1-*- I=2: -X-*-0- I=3: -3-*-X-'/ 00000274 * 58X,' / | / | | / | / | / | /'/ 00000275 * 58X,' -*-0-*- -2-*-X- -X-*-0-'/) 00000276 362 FORMAT(/' PARALLEL SHEET PAIRS ', 00000277 * ' I=1: -*-1-*- I=2: -X-*-0- I=3: -3-*-X-'/ 00000278 * 58X,' / | / | | / | / | / | /'/ 00000279 * 58X,' -*-0-*- -2-*-X- -X-*-0-'/) 00000280 L=KTES+KSIG+KNSP+KPRIN+KPROU1+KPROU2 00000281 IF(L.LE.0.AND.QPR1.LE.0.) KPROU1=KPROU1-1 00000282 IF(KTES.GE.1) ANS1(1)=ANS(2) 00000283 IF(KSIG.GE.1) ANS1(2)=ANS(2) 00000284 IF(KNSP.GE.1) ANS1(3)=ANS(2) 00000285 IF(KPRIN.GE.1) ANS1(4)=ANS(2) 00000286 IF(KPROU1.GE.1) ANS1(5)=ANS(2) 00000287 IF(KPROU1.EQ.8) KPROU1=9 00000288 IF(KPROU2.GE.1) ANS1(6)=ANS(2) 00000289 PRINT 302,SETPAR,DXX 00000290 IF(KPROU1.GE.0) PRINT 303,ANS1 00000291 C ELP(L) - LOOP ELONGATIN PARAMETERS 00000292 SIG(MTN+3)=EXP(-.5/RAD(1)) 00000293 QQQ=1./(2.72*2.5*RAD(1)) 00000294 RR=.75*(1.+1./RAD(1))/RAD(1) 00000295 DO 369 L=1,20 00000296 Q=(RAD(1)-RAD(L))/(RAD(L)+1.) 00000297 ELP1(L)=Q*RR*RAD(1)/FLOAT(MTN) 00000298 369 ELP(L)=SIG(MTN+3)*EXP(Q*RR) 00000299 C TEMPERATURE DEPENDENCE 00000301 IF(XH(18).EQ.0.) E=E300+DT*E1 00000302 DSHEL=DTH(1)*DT 00000303 DSBETA=DTA(1)*DT 00000304 DSBETP=DTP(1)*DT 00000305 DO 370 L=1,20 00000306 SH(1,L)=SH(1,L)*(1.+DT*DTH(L)) 00000307 SB(1,L)=SB(1,L)*(1.+DT*DTA(L)) 00000308 SB(2,L)=SB(2,L)*(1.+DT*(0.50*DTH(L)-0.50*DTA(L))) 00000309 SB(3,L)=SB(3,L)*(1.+DT*(0.50*DTH(L)-0.50*DTA(L))) 00000310 SBP(2,L)=SBP(2,L)*(1.+DT*(0.50*DTH(L)-0.50*DTP(L))) 00000311 SBP(3,L)=SBP(3,L)*(1.+DT*(0.50*DTH(L)-0.50*DTP(L))) 00000312 SBP(1,L)=SBP(1,L)*(1.+DT*DTP(L)) 00000313 370 ZNEL(L)=ZNEL(L)+DT*DTZN(L) 00000314 C NON-SPECIFIC MODIFICATIONS 00000315 IF(KNSP.LE.0) GOTO 2 00000317 PRINT 311,DSHI,TSHI,TSHE,TSPA,TSI,TELP,DSBI,DSBP ,TSBI,TSBP,TSBE, 00000318 1TSBPE,TSPS,TSPSP ,TSBP,TSPBP 00000319 DO 3 L=1,20 00000320 SH(1,L)=SH(1,L)**TSHI*DSHI 00000321 DO 4 I=2,9 00000322 4 SH(I,L)=SH(I,L)**TSHE 00000323 SH1(L)=SH1(L)**TSHE 00000324 SH2(L)=SH2(L)**TSHE 00000325 SISH(L)=SISH(L)**TSHE 00000326 SB(1,L)=SB(1,L)**TSBI*DSBI 00000327 SB(2,L)=SB(2,L)**TSBE 00000328 SB(3,L)=SB(3,L)**TSBE 00000329 SBP(1,L)=SBP(1,L)**TSBP*DSBP 00000330 SBP(2,L)=SBP(2,L)**TSBPE 00000331 SBP(3,L)=SBP(3,L)**TSBPE 00000332 QPRO(L)=QPRO(L)**TSBE 00000333 DO 5 I=1,18 00000334 5 SI(I,L)=SI(I,L)**TSI 00000335 ELP(L)=ELP(L)**TELP 00000336 DO 3 L1=1,20 00000337 DO 7 K=1,4 00000338 SPARH(K,L1,L)=SPARH(K,L1,L)**TSPA 00000339 SPARH(K+4,L1,L)=SPARH(K+4,L1,L)**TSPA 00000340 7 SPARA(K,L1,L)=SPARA(K,L1,L)**TSPA 00000341 SPARS(1,L1,L)=SPARS(1,L1,L)**TSPS 00000342 SPARS(2,L1,L)=SPARS(2,L1,L)**TSPS 00000343 DO 9 K=1,6 00000344 IF(K.LE.3) SPARP(K,L1,L)=SPARP(K,L1,L)**TSPBP 00000345 9 SPAR(K,L1,L)=SPAR(K,L1,L)**TSPB 00000346 3 CONTINUE 00000347 DO 10 K=2,4,2 00000348 EL(K,1)=EL(K,1)*TSHI 00000349 EL(K,10)=EL(K,10)*TSHE 00000350 EL(K,11)=EL(K,11)*TSBI 00000351 DO 11 I=2,9 00000352 11 EL(K,I)=EL(K,I)*TSPA 00000353 EL(K,12)=EL(K,12)*TSPS 00000354 EL(K,13)=EL(K,13)*TSPS 00000355 DO 12 I=14,19 00000356 12 EL(K,I)=EL(K,I)*TSPB 00000357 10 CONTINUE 00000358 C -7 00000363 C TAU(BETA) == 10 *EXP(FKIN/(-FR.EN.'BETA-(COIL,ALFA)'/RT)) SEC, 00000364 C 00000365 C FKIN = (FR.EN.TURN/RT)*(FR.EN.EDGE/RT)*2 00000366 C 00000367 2 PNAP=SIG(2)+SIG(3)+SIG(4)+SIG(5)+SIG(6) 00000368 Q2=SIG(8)*SIG(9) 00000369 PNAP=PNAP**.25/SQRT(Q2) 00000370 Q2=-ALOG(PNAP)*.5 00000371 DO 13 L=1,20 00000372 I1=1 00000373 C BETA-TURN 00000374 P1=SIG(MTN+2)*SIG(MTN+3)**5*(SQRT(RAD(1)/RAD(L)))**3*(1.+(SB(2,L)*00000377 1SIG(MTN+4)*SB(1,L)*SPARS(1,L,L)*SPARS(2,L,L)/ELP(L))**2)/QQQ 00000378 DO 14 K=1,MTN 00000379 P=SIG(K+1)*SPARS(1,L,L) 00000380 I2=I1+K+1 00000381 DO 15 I=I1,I2 00000382 15 P=P*SI(I,L) 00000383 14 P1=P1+P 00000384 FETURN(L)=-ALOG(P1*.5)+Q2 00000385 C BETA-SHEET & BETA-SHEET EDGE 00000386 P=(SPARS(1,L,L)*SPARS(2,L,L))**2 00000389 Q1=(SB(2,L)*SB(3,L)*SIG(MTN+4)*SIG(MTN+5))**2 00000390 DO 16 K=1,6 00000391 P=P*SPAR(K,L,L) 00000392 16 Q1=Q1/SPAR(K,L,L) 00000393 P=SB(1,L)*SQRT(P) 00000394 FEBET(L)=-ALOG(P) 00000395 FEEDGE(L)=-.25*ALOG(Q1) 00000396 13 FKIN(L)=FETURN(L)*FEEDGE(L)*2. 00000397 C 00000398 IF(KPROU1.GE.0) 00000401 *PRINT 314,(SIG(I),I=1,6),(SIG(I),I=8,9),SIGP(4),(SIG1(I),I=1,3),SI00000402 *GP(1),SIG1(4),SIGP(5),SIGP(2),FETURN(1),FEEDGE(1),FKIN(1),SIGP(3) 00000403 IF(KPRIN.EQ.1) GOTO 2000 00000404 GOTO 20 00000405 C 00000406 2000 J=0 00000408 PRINT 315 00000409 PRINT 344,(AM(L),L=1,20) 00000410 PRINT 306,(SH(1,L),L=1,20),(SH1(L),L=1,20),((SH(I,L),L=1,20),I=2,900000411 1),(SH2(L),L=1,20) 00000412 PRINT 350,DTH 00000413 PRINT 316 00000414 DO 21 I=1,4 00000415 PRINT 345,(AM(L),L=1,20),I 00000416 21 PRINT 317,((AM(L),(SPARA(I,L,M),M=1,20)),L=1,20) 00000417 PRINT 318 00000418 DO 22 I=1,8 00000419 N=299+I+((I-1)/2)*8+((I-1)/4)*80 00000420 PRINT 345,(AM(L),L=1,20),N 00000421 22 PRINT 317,((AM(L),(SPARH(I,L,M),M=1,20)),L=1,20) 00000422 PRINT 319 00000423 PRINT 344,(AM(L),L=1,20) 00000424 PRINT 306,((SB(I,L),L=1,20),I=1,3) 00000425 PRINT 350,DTA 00000426 PRINT 320 00000427 DO 23 I=1,2 00000428 PRINT 345,(AM(L),L=1,20),I 00000429 23 PRINT 317,((AM(L),(SPARS(I,L,M),M=1,20)),L=1,20) 00000430 PRINT 321 00000431 DO 24 I=1,6 00000432 PRINT 346,(AM(L),L=1,20),I 00000433 24 PRINT 317,((AM(L),(SPAR(I,L,M),M=1,20)),L=1,20) 00000434 PRINT 322 00000435 PRINT 344,(AM(L),L=1,20) 00000436 PRINT 306,((SPEV(I,L),L=1,20),I=1,3) 00000437 PRINT 359 00000438 PRINT 344,(AM(L),L=1,20) 00000439 PRINT 306,((SBP(I,L),L=1,20),I=1,3) 00000440 PRINT 350,DTP 00000441 PRINT 361 00000442 DO 424 I=1,3 00000443 PRINT 346,(AM(L),L=1,20),I 00000444 424 PRINT 317,((AM(L),(SPARP(I,L,M),M=1,20)),L=1,20) 00000445 PRINT 322 00000446 PRINT 344,(AM(L),L=1,20) 00000447 PRINT 306,((SPEP(I,L),L=1,20),I=1,3) 00000448 PRINT 323 00000449 I1=1 00000450 DO 25 K=1,MTN 00000451 I2=K+1+I1 00000452 PRINT 355,(AM(L),L=1,20),K 00000453 PRINT 356,((SI(I,L),L=1,20),(QSI(I,J),J=1,2),I=I1,I2) 00000454 25 I1=I2+1 00000455 PRINT 353,AM(1),AM(LPRO),AM(LGLY) 00000456 IF(LPRO.LE.20) PRINT 351,AM(LPRO) 00000457 PRINT 344,(AM(L),L=1,20) 00000458 IF(LPRO.LE.20) PRINT 306,SIS1,SISH,QPRO 00000459 PRINT 347 00000460 PRINT 304,(AM(L),L=1,20) 00000461 PRINT 307,RAD 00000462 IF(KPRIN.GT.0) PRINT 357,CC,CA 00000463 PRINT 325 00000464 PRINT 304,(AM(L),L=1,20) 00000465 PRINT 307,ZNEL 00000466 PRINT 352,DTZN,E300,T300,E1,DT,E,T 00000467 PRINT 326 00000468 PRINT 327 00000469 PRINT 328,((EL(I,K),K=1,19),I=1,4) 00000470 20 ET=24000./(E*T) 00000471 C ELECTROSTATIC INTERACTIONS 00000472 XAPPA=SQRT(.108*YMY*ET) 00000475 A=1. 00000476 PRINT 329,PH,YMY,E,T 00000477 DO 31 I=1,19 00000478 Q1=-EL(1,I)*XAPPA 00000479 Q2=-EL(3,I)*XAPPA 00000480 Q=EL(2,I)*EXP(Q1)/EL(1,I)-EL(4,I)*EXP(Q2)/EL(3,I) 00000481 31 EPAR(I)=EXP(-6.9*Q*ET) 00000482 C 00000483 DO 32 L=1,20 00000485 Q1=ZNEL(L) 00000486 I1=SIGN(A,Q1) 00000487 Q1=ABS(Q1) 00000488 Q=EXP(2.302*(PH-Q1)) 00000489 32 ZNEL(L)=(1.+I1)/2.-Q/(1.+Q) 00000490 C 00000491 DO 33 L=1,20 00000494 Q=ZNEL(L) 00000495 I=SIGN(A,Q) 00000496 Q=ABS(Q) 00000497 P=EPAR(1)*Q-Q+1. 00000498 Q1=EPAR(10) 00000499 IF(I.LT.0) Q1=1./Q1 00000500 Q11=Q/Q1-Q+1. 00000501 Q1=Q1*Q-Q+1. 00000502 P1=SQRT(P) 00000503 SH(1,L)=SH(1,L)*P 00000504 DO 34 I3=1,3 00000505 SH(2+I3,L)=SH(2+I3,L)*SH(1,L)*Q1/P1 00000506 34 SH(9-I3,L)=SH(9-I3,L)*Q11/P1 00000507 SH(2,L)=SH(2,L)*Q1*P1 00000508 SH(9,L)=SH(9,L)*Q11*P1 00000509 DTA(L)=Q1/P1 00000510 DTP(L)=Q11/P1 00000511 DO 33 L1=1,20 00000512 Q1=ZNEL(L1) 00000513 I1=SIGN(A,Q1) 00000514 Q1=ABS(Q1) 00000515 I2=I*I1 00000516 Q2=Q*Q1 00000517 DO 33 K=1,4 00000518 PP=EPAR(K+1) 00000519 IF(I2.LT.0) PP=1./PP 00000520 Q3=1. 00000521 IF(K.LE.2) GOTO 35 00000522 M11=4*K-12 00000523 Q3=(1.-Q)*(1.-Q1)*SPARH(M11+1,L,L1)+Q*(1.-Q1)*SPARH(M11+2,L,L1)+ 00000524 1(1.-Q)*Q1*SPARH(M11+3,L,L1)+Q*Q1*SPARH(M11+4,L,L1) 00000525 35 SPARA(K,L,L1)=SPARA(K,L,L1)*(Q2*PP-Q2+1)*Q3 00000526 33 CONTINUE 00000527 C 00000528 DO 36 L=1,20 00000532 Q=ZNEL(L) 00000533 I=SIGN(A,Q) 00000534 Q=ABS(Q) 00000535 P=EPAR(11)*Q-Q+1. 00000536 P1=SQRT(P) 00000537 QQ=SB(1,L)*P 00000538 CE(2,L)=SB(2,L)*P1*SIG(MTN+4)*SB(1,L) 00000539 CE(3,L)=SB(3,L)*P1*SIG(MTN+5)*SB(1,L) 00000540 CE(1,L)=CE(2,L)*CE(3,L)/QQ 00000541 CE(4,L)=QQ/CE(3,L) 00000542 CE(5,L)=QQ/CE(2,L) 00000543 CEE(1,L)=CE(1,L) 00000544 CEE(2,L)=CE(2,L)*SPEV(2,L) 00000545 CEE(3,L)=CE(3,L)*SPEV(3,L) 00000546 CEE(4,L)=CE(4,L)*SPEV(2,L) 00000547 CEE(5,L)=CE(5,L)*SPEV(3,L) 00000548 DO 36 L1=1,20 00000549 Q1=ZNEL(L1) 00000550 I1=SIGN(A,Q1) 00000551 Q1=ABS(Q1) 00000552 I2=I*I1 00000553 Q2=Q*Q1 00000554 DO 37 K=1,2 00000555 PP=EPAR(K+11) 00000556 IF(I2.LT.0) PP=1./PP 00000557 37 SPARS(K,L,L1)=SPARS(K,L,L1)*(Q2*PP-Q2+1.) 00000558 DO 38 K=1,6 00000559 PP=EPAR(K+13) 00000560 IF(I2.LT.0) PP=1./PP 00000561 38 SPAR(K,L,L1)=SPAR(K,L,L1)*(Q2*PP-Q2+1.) 00000562 DO 39 K=1,3 00000563 PP=EPAR(K*2+13) 00000564 IF(I2.LT.0) PP=1./PP 00000565 39 SPARP(K,L,L1)=SPARP(K,L,L1)*(Q2*PP-Q2+1.) 00000566 36 CONTINUE 00000567 QQQ=0. 00000568 QQL=0. 00000569 DO 50 M=1,N1 00000572 I=JA(M) 00000573 B(M)=AM(I) 00000574 IF(I.GT.20) I=I-20 00000575 JA(M)=I 00000576 QQL=QQL+1./(RAD(JA(M))+1.) 00000578 50 QQQ=QQQ+ELP(JA(M)) 00000579 DO 51 M=1,7 00000583 JC(M)=LGLY 00000584 51 JC(N1+M+7)=LGLY 00000585 QQQ=(QQQ/FLOAT(N1))/SIG(MTN+3) 00000586 DO 522 M=1,20 00000587 522 ELP(M)=ELP(M)/QQQ 00000588 V1(205) =SIG(MTN+2)*QQQ**(2.5*RAD(1))/(SIG(MTN+3)**(2*MTN+2)) 00000589 V1(204)=(FLOAT(N1)/QQL-1.)*.5 00000590 C 00000592 IF(KPROU1.EQ.1) GOTO 2001 00000593 GOTO 61 00000594 2001 J=100 00000595 PRINT 332 00000596 PRINT 327 00000597 PRINT 328,EPAR 00000598 PRINT 333 00000599 PRINT 304,(AM(L),L=1,20) 00000600 PRINT 307,ZNEL 00000601 PRINT 315 00000602 PRINT 344,(AM(L),L=1,20) 00000603 PRINT 306,(SH(1,L),L=1,20),(SH1(L),L=1,20),((SH(I,L),L=1,20),I=2,900000604 1),(SH2(L),L=1,20) 00000605 PRINT 334 00000606 DO 62 I=1,4 00000607 K=J+I 00000608 PRINT 345,(AM(L),L=1,20),K 00000609 62 PRINT 317,((AM(L),(SPARA(I,L,M),M=1,20)),L=1,20) 00000610 PRINT 335 00000611 PRINT 344,(AM(L),L=1,20) 00000612 PRINT 306,((CE(I,L),L=1,20),I=1,5) 00000613 PRINT 336 00000614 DO 63 I=1,2 00000615 K=J+I 00000616 PRINT 345,(AM(L),L=1,20),K 00000617 63 PRINT 317,((AM(L),(SPARS(I,L,M),M=1,20)),L=1,20) 00000618 PRINT 337 00000619 DO 64 I=1,6 00000620 K=J+I 00000621 PRINT 346,(AM(L),L=1,20),K 00000622 64 PRINT 317,((AM(L),(SPAR(I,L,M),M=1,20)),L=1,20) 00000623 PRINT 362 00000624 DO 524 I=1,3 00000625 PRINT 346,(AM(L),L=1,20),I 00000626 524 PRINT 317,((AM(L),(SPARP(I,L,M),M=1,20)),L=1,20) 00000627 PRINT 324 00000628 PRINT 344,(AM(L),L=1,20) 00000629 PRINT 306,ELP 00000630 PRINT 340 00000632 PRINT 344,(AM(L),L=1,20) 00000633 PRINT 306,FKIN,FETURN,FEEDGE,FEBET 00000634 61 RETURN 00000635 END 00000636