C **** ******* 00000001 C REST LISTING 00000002 C **** ******* 00000003 C 00000004 C COLUMNS 'I' OF CPEN(N,I) (N-RESIDUE NUMBER) CONTAIN: 00000005 C I=1,2,3:PROBABILITY(%): HELIX: N-END, TOTAL, C-END : RESULT 00000006 C I=4,5,6:PROBABILITY(%): STRAND: N-END, TOTAL, C-END : RESULT 00000007 C I=7:PROBABILITY(%): TURN : RESULT 00000008 C I=8,9,11,12:PROBPBILITY(%): HELIX,STRAND,TURN,LOOP : 1-ST MODEL 00000009 C I=17,18,19: PROBPBILITY(%): HELIX,STRAND,TURN : ADSORPTION 00000010 C I=20,21: PROBPBILITY(%): HELIX,STRAND: 'GLOBULA', 1-ST RUN 00000011 C I=27,28: PREDICTIONS: HELIX,STRAND: RESULT: 00000012 C '1','2' - 1-ST & 2-ND CLASS PREDICTIONS, '*' - 'POSSIBLE' 00000013 C I=24 - SHEET PREDICTION : ) , AND TURN PREDICTIONS : T : RESULT 00000014 C I=29,30;23 THE SAME FOR 1-ST RUN 00000015 C 'CPEN(N,I)' IS STORED AT DISC (SEE ROUTINES 'ZP','DISC') 00000016 C (FOR PLOTTER: SEE ALSO 'PRIN16') 00000017 C 00000018 SUBROUTINE REST(NL1,NL2,CPEN,PROGN) 00000019 COMMON MTN,MLP,N1,N,NN,MINB,MAXB/VECT/V(1800),V1(2070) 00000020 1/INOU/KPROU1,AM(40),EKSTR(22),JA(507),B(500)/ENER/X(3009)/ENER1/ 00000021 2ST(4,500)/CT/NZON,NBEG/NDA/XJ(60),NV1,NSTRT,NINT,NN0,NN1,KEND,NB0 00000022 3,NKUS,NCL1,NCL,ND,NN11 00000023 DIMENSION ANAME(6),KEVSTR(22),KPEN(22,94),PLI(31,93),PROGN(2), 00000024 1IQU(2,4,18),KOL(12),SING(4),JSEC(3,4),NU(500),CPEN(NL1,NL2), 00000025 2AMR(2,20),AMCOD(3,20),LABR(20,2),KABR(4,4),TEXT(33),AUTS(4),DES(9)00000026 3,V10(500),V11(500),V12(500),V13(500),V14(500),SECST(4,500) 00000027 4,JS(2,3,4),JS1(2,4,4),JS2(2,3,4),EVSTR(22) 00000028 EQUIVALENCE (V(2),ANAME(1)),(V(8),JSEC(1)),(V(1),V10(1)), 00000029 *(V(164),JS(1)),(V(188),JS1(1)),(V(220),JS2(1)),(V(260),NBEG1), 00000030 1(X(10),PLI(1)),(V(320),NU(1)),(V(276),KEVSTR(1)),(V(298),EVSTR(1))00000031 2,(V(261),KOL(1)),(V(20),IQU(1)),(V1(1),KPEN(1)),(SECST(1),V11(1), 00000032 3ST(1)),(V12(1),ST(501)),(V13(1),ST(1001)),(V14(1),ST(1501)) 00000033 DATA TEXT/4H1 ,4H2 ,4H3 ,4H4 ,4H5 ,4H6 ,4H7 ,4H8 ,00000034 14H9 ,4H- ,4H? ,4HH ,4HS ,4H& ,4HX ,4HB ,4HQ ,4HN00000035 2 ,4HY ,4HA ,4HP ,4HM ,4H| ,4H ,4H. ,4H' ,4H: 00000036 3,4H* ,4H+ ,4H= ,4H( ,4H) ,4H/ /,QTTT/'T'/ 00000037 DATA AMR/4H (A),4H(A) ,4H CYS,4HCYS ,4H D ,4H D ,4H E ,4H E ,400000038 1H PHE,4HPHE ,4H 'G',4H'G' ,4H 'H',4H'H' ,4H ILE,4HILE ,4H K ,4H K00000039 2 ,4H LEU,4HLEU ,4H MET,4HMET ,4H N ,4H N ,4H TYR,4HTYR ,4H.(P),00000040 34H(P) ,4H Q ,4H Q ,4H R ,4H R ,4H 'S',4H'S' ,4H 'T',4H'T' ,4H 00000041 4VAL,4HVAL ,4H TRP,4HTRP /,AMCOD/4H( ,4HA ,4H) ,4HC ,4HY 00000042 5,4HS ,4H ,4HD ,4H ,4H ,4HE ,4H ,4HP ,4HH ,4H00000043 6E ,4H' ,4HG ,4H' ,4H' ,4HH ,4H' ,4HI ,4HL ,4HE 00000044 7 ,4H ,4HK ,4H ,4HL ,4HE ,4HU ,4HM ,4HE ,4HT ,400000045 8H ,4HN ,4H ,4HT ,4HY ,4HR ,4H( ,4HP ,4H) ,4H 00000046 9 ,4HQ ,4H ,4H ,4HR ,4H ,4H' ,4HS ,4H' ,4H' ,00000047 14HT ,4H' ,4HV ,4HA ,4HL ,4HT ,4HR ,4HP / 00000048 DATA LABR/2,1,4,4,1,3,3,1,4,1,1,4,1,2,4,4,4,3,1,1,2,1,4,4,1,3,3,1,00000049 14,1,1,4,1,2,4,4,4,3,1,1/,KABR/28,10,24,24,10,25,24,24,24,24,24,24,00000050 224,24,24,24/,AUTS/4HL&G ,4HAUT ,4HH-B ,4HKAB /,N100/90/ 00000051 3,DES/'H','&',' -','*','S','B',' -','*',')'/,SCOB/'T'/ 00000052 C 3,DES/'H','H','OR','*','S','S','OR','*',')'/,SCOB/'T'/ 00000053 CALL RID(41,500,V10) 00000054 CALL RID(42,500,V11) 00000055 CALL RID(43,500,V12) 00000056 CALL RID(44,500,V13) 00000057 CALL RID(45,500,V14) 00000058 NN0=NSTRT+1 00000059 NN111=N1 00000060 KEND=N1+NBEG-NB0 00000061 N1=N1-NSTRT-NINT 00000062 NN1=NSTRT+N1 00000063 IF(NCL.GT.1) GOTO 500 00000064 DO 29 K1=1,22 00000065 29 EVSTR(K1)=0. 00000066 DO 39 K=1,12 00000067 39 KOL(K)=0 00000068 V(253)=DES(1) 00000069 V(254)=DES(2) 00000070 V(255)=DES(5) 00000071 V(256)=DES(6) 00000072 V(257)=DES(8) 00000073 V(258)=DES(9) 00000074 V(259)=SCOB 00000075 500 NBEG1=NBEG 00000076 C 00000077 C COMPARISON WITH THE X-RAY STRUCTURE 00000078 C ----------------------------------- 00000079 C 00000080 Q3=TEXT(24) 00000081 Q1=TEXT(14) 00000082 P11=TEXT(1) 00000083 P12=TEXT(2) 00000084 P13=TEXT(33) 00000085 DO 42 KK=1,2 00000086 DO 42 K=1,4 00000087 I1=2*JSEC(2,K)+JSEC(1,K) 00000088 Q=TEXT(I1+24) 00000089 IF(NCL.GT.1) GOTO 501 00000090 SING(K)=Q 00000091 DO 41 M=1,18 00000092 41 IQU(KK,K,M)=0 00000093 IQU(KK,K,16)=NN11 00000094 501 DO 42 N=NN0,NN1 00000095 J=2 00000096 Q2=SECST(K,N) 00000097 NU(N)=N+NBEG 00000098 C |-------------------------------------------- 00000099 C | IF(Q2.EQ.Q3.OR.Q2.EQ.Q1.OR.Q2.EQ.P13) J=3 00000100 C | P1=CPEN(N,25-KK) 00000101 C |-------------------------------------------- 00000102 IF(Q2.EQ.Q3.OR.Q2.EQ.QTTT) J=3 00000103 P1=CPEN(N,2*(KK-1)+27) 00000104 C------------------------------------ 00000105 IF(Q2.EQ.Q1.OR.Q2.EQ.P13) J=1 00000106 P2=CPEN(N,2*(KK-1)+28) 00000107 J1=3 00000108 IF(P1.EQ.P11.OR.P1.EQ.P12.OR.P1.EQ.P13) J1=1 00000109 IF(P2.EQ.P11.OR.P2.EQ.P12.OR.P2.EQ.P13) J1=2 00000110 IQU(KK,K,5*J-4)=IQU(KK,K,5*J-4)+1 00000111 C 00000112 IF(J.EQ.J1) GOTO 43 00000113 IQU(KK,K,5*J-1)=IQU(KK,K,5*J-1)+1 00000114 IQU(KK,K,5*J1)=IQU(KK,K,5*J1)+1 00000115 GOTO 44 00000116 43 IQU(KK,K,5*J-3)=IQU(KK,K,5*J-3)+1 00000117 IQU(KK,K,17)=IQU(KK,K,17)+1 00000118 44 IF(K.GE.2) GOTO 42 00000119 C 00000120 J9=J1+2*(KK-1) 00000121 IF(J1.LT.3) KOL(J9)=KOL(J9)+1 00000122 IF(KK.EQ.2) GOTO 42 00000123 DO 40 J=1,22 00000124 40 EVSTR(J)=CPEN(N,J)+EVSTR(J) 00000125 42 CONTINUE 00000126 IF(NCL.LT.NKUS) GOTO 502 00000127 Q1=100./FLOAT(NN11) 00000128 DO 45 I=1,4 00000129 45 KOL(I)=INT(Q1*KOL(I)+.5) 00000130 K1=4 00000131 DO 47 I=1,4 00000132 DO 46 J=1,2 00000133 K1=K1+1 00000134 KOL(K1)=INT(Q1*IQU(1,I,5*J-4)+.5) 00000135 IF(JSEC(J,I).GE.1) KOL(K1)=100000000 00000136 IF(NZON.EQ.0.AND.KOL(K1).EQ.0) KOL(K1)=100000000 00000137 46 CONTINUE 00000138 DO 47 KK=1,2 00000139 DO 47 J=1,4 00000140 Q=FLOAT(IQU(KK,I,5*J-3))*100.+.00001 00000141 Q2=FLOAT(IQU(KK,I,5*J-4))+.000000001 00000142 47 IQU(KK,I,5*J-2)=INT(Q/Q2+.49999) 00000143 Q1=.01*Q1 00000144 DO 48 K=1,22 00000145 48 KEVSTR(K)=INT(Q1*EVSTR(K)+.5) 00000146 DO 51 KK=1,2 00000147 DO 51 K=1,4 00000148 DO 49 I=1,5 00000149 IF(JSEC(1,K).EQ.1) IQU(KK,K,I)=100000000 00000150 49 IF(JSEC(2,K).EQ.1) IQU(KK,K,I+5)=100000000 00000151 I=JSEC(1,K)+JSEC(2,K) 00000152 IF(I.EQ.0) GOTO 51 00000153 DO 50 I=11,18 00000154 50 IQU(KK,K,I)=100000000 00000155 51 CONTINUE 00000156 502 P11=TEXT(1) 00000157 P12=TEXT(2) 00000158 DO 554 I=1,2 00000159 J1=25+2*I 00000160 J2=26+2*I 00000161 DO 554 N=1,NN111 00000162 P1=CPEN(N,J1) 00000163 P2=CPEN(N,J2) 00000164 IF(P1.EQ.P11) CPEN(N,J1)=DES(1) 00000165 IF(P2.EQ.P11) CPEN(N,J2)=DES(5) 00000166 IF(P1.EQ.P12) CPEN(N,J1)=DES(2) 00000167 IF(P2.EQ.P12) CPEN(N,J2)=DES(6) 00000168 554 CONTINUE 00000169 IF(NZON.LT.0) GOTO 1111 00000170 KL=23 00000171 KK=24 00000172 N=1+NSTRT 00000173 N4=NSTRT 00000174 N2=N1 00000175 L=JA(1+NSTRT) 00000176 L1=JA(2+NSTRT) 00000177 L2=JA(3+NSTRT) 00000178 L3=JA(4+NSTRT) 00000179 L4=JA(5+NSTRT) 00000180 KEV=1 00000181 I=18 00000182 CALL PRINT4(SECST,NL1,NL2,CPEN,KPEN,PLI,B,M,M2,M3,N4,NU,ANAME, 00000183 *PROGN) 00000184 DO 6 N3=1,N1,N100 00000185 M1=MIN0(N100,N2) 00000186 DO 7 M=1,M1 00000187 DO 8 K=1,31 00000188 8 PLI(K,M)=TEXT(KK) 00000189 PLI(9,M)=TEXT(KL) 00000190 PLI(28,M)=TEXT(KL) 00000191 DO 7 K=1,22 00000192 7 KPEN(K,M)=INT(CPEN(M+N4,K)+.5) 00000193 DO 53 M=1,3 00000194 K1=M+N100 00000195 DO 54 K=1,31 00000196 IF(N3.GE.N100) PLI(K,M)=PLI(K,K1) 00000197 54 PLI(K,K1)=TEXT(KK) 00000198 PLI(9,K1)=TEXT(KL) 00000199 53 PLI(28,K1)=TEXT(KL) 00000200 DO 9 M=1,M1 00000201 C 00000202 PLI(30,M)=AMR(KEV+1,L) 00000203 C 00000204 PLI(I,M)=AMCOD(2,L) 00000205 IF(I.GT.19) PLI(I-18,M)=AMCOD(2,L) 00000206 IF(TEXT(KK).EQ.AMCOD(1,L)) GOTO 10 00000207 PLI(I-1,M)=AMCOD(1,L) 00000208 PLI(I+1,M)=AMCOD(3,L) 00000209 IF(I.LE.19) GOTO 10 00000210 PLI(I-19,M)=AMCOD(1,L) 00000211 PLI(I-17,M)=AMCOD(3,L) 00000212 10 K=LABR(L,1) 00000213 IF(L1.EQ.0) GOTO 11 00000214 C 00000215 K1=LABR(L1,1) 00000216 K2=KABR(K,K1) 00000217 IF(K2.EQ.KK) GOTO 12 00000218 PLI(I-2,M)=TEXT(K2) 00000219 PLI(I-3,M+1)=TEXT(K2) 00000220 IF(I.LE.24) GOTO 12 00000221 PLI(I-20,M)=TEXT(K2) 00000222 PLI(I-21,M+1)=TEXT(K2) 00000223 12 IF(L2.EQ.0) GOTO 11 00000224 C 00000225 K1=LABR(L2,1) 00000226 K2=KABR(K,K1) 00000227 K1=31-2*KEV 00000228 PLI(K1,M+1)=TEXT(K2) 00000229 IF(L3.EQ.0) GOTO 11 00000230 C 00000231 K1=LABR(L3,2) 00000232 K2=KABR(K,K1) 00000233 IF(K2.EQ.KK) GOTO 13 00000234 IF(I.GE.25) GOTO 14 00000235 PLI(I+1,M+1)=TEXT(K2) 00000236 PLI(I+2,M+2)=TEXT(K2) 00000237 14 IF(I.LE.19) GOTO 13 00000238 PLI(I-17,M+1)=TEXT(K2) 00000239 PLI(I-16,M+2)=TEXT(K2) 00000240 13 IF(L4.EQ.0) GOTO 11 00000241 C 00000242 K1=LABR(L4,2) 00000243 K2=KABR(K,K1) 00000244 IF(K2.EQ.KK) GOTO 11 00000245 PLI(I-1,M+1)=TEXT(K2) 00000246 PLI(I-1,M+2)=TEXT(K2) 00000247 PLI(I-1,M+3)=TEXT(K2) 00000248 IF(I.LE.21) GOTO 11 00000249 PLI(I-19,M+1)=TEXT(K2) 00000250 PLI(I-19,M+2)=TEXT(K2) 00000251 PLI(I-19,M+3)=TEXT(K2) 00000252 11 N=N+1 00000253 I=I-5 00000254 IF(I.LE.9) I=I+18 00000255 KEV=1-KEV 00000256 L=L1 00000257 L1=L2 00000258 L2=L3 00000259 L3=L4 00000260 L4=0 00000261 K=N+4 00000262 IF(K.LE.NN1) L4=JA(K) 00000263 9 CONTINUE 00000264 N2=N2-N100 00000265 M3=N4+M1 00000266 M2=N4+1 00000267 C 00000268 1111 CALL PRINT5(SECST,NL1,NL2,CPEN,KPEN,PLI,B,M,M2,M3,N4,NU,ANAME, 00000269 *PROGN) 00000270 IF(NZON.LT.0) GOTO 1112 00000271 6 N4=N4+N100 00000272 1112 IF(NCL.LT.NKUS) PRINT 1113,ANAME,PROGN 00000273 CALL PRINAL(SING,KOL,KEVSTR,AUTS,IQU,JS,ANAME,PROGN,JS1,JS2,DES, 00000274 *NL1,NL2,CPEN) 00000275 CALL RITE(41,500,V10) 00000276 1113 FORMAT(1X,120(1H-)/6X,6A4,83X,2A4/) 00000277 RETURN 00000278 END 00000279 C ****** 00000280 C PRINAL HEADER 00000281 C ****** 00000282 SUBROUTINE PRINAL(SING,KOL,KEVSTR,AUTS,IQU,JSEC,ANAME,PROGN, 00000283 *JS1,JS2,DES,NL1,NL2,CPEN) 00000284 COMMON MTN,MLP,N1,N,NN,MINB,MAXB/ENER2/KNSP,KSIG,KTES,KPRIN,KPROU200000285 *,SIG1(5)/MLPP/MLPP,MAXBP,LP,LPP,LPE,SIGP(2),TSPSP,SIGPH(2)/ENER/ 00000286 *SIG(9)/NLL/N11,N12,PA,PB,PC/DSTR/J6(4),J7/PART/J8,J9/CT/NZON,NBEG 00000287 */DT/DSHI,DSBI,DSBP,TSHI,TSHE,TSPA,TSI,TELP,TSBI,TSBE,TSPS,TSPB, 00000288 *TSBP,TSBPE,TSPBP,PH,YMY,E,T,FIN(3),SETPAR(4),E2(3,2,19),VW(20,2) 00000289 */SURF1/SETPOT(4),MAD(9),IST,MA(2),VAD(18),DPOT(6),EXX(4),EIN(3) 00000290 */ENER1/ST(4,500)/INOU/KPROU1,AM(62),JA(507),B(500)/NDA/HY(20),AMYN00000291 *(20,2),NV1,NSTRT,NINT,NN0,NN1,KEND,NB0,NKUS,NCL1,NCL,ND,NN11 00000292 DIMENSION JSEC(2,3,4),IQU(2,4,18),SING(4),AUTS(4),KOL(12) 00000293 1,ANAME(6),JS1(2,4,4),JS2(2,3,4),PROGN(2),KEVSTR(22),DES(9) 00000294 2,CPEN(NL1,NL2),EE(2,19) 00000295 16 FORMAT(/121H *****OBS.**PRED.**------RESULTING-------*************00000296 1****************------UNFOLDED---*-ADSORBED-=FORM*ADS--------- 1-S00000297 *T /12100000298 1H STRUC. STRUC. N H C N S C B * AVERAGE 00000299 1 * H S B INTRA| H S B| H S PRED /12100000300 1H - E - - T - - *SECONDARY STRUCTURE CON00000301 1TENT* E T - SHEET| E T -| E T H B /12100000302 1H H B H B E L E E R E T * FOR 00000303 1 * L R T CONNE- L R T| L R % % /12100000304 1H % % % % X D ************* ********00000305 1***** X D CTION| X D | X D 00000306 */4H L ,2I3,I4,4I3,I4,2I3,I4,4X,6A4,3I4,1X,I4,1X,2I4,1X,I3,1X,I3, 00000307 *I4,9X,2I3 /4H A 2I3 /4H C ,2I3/4H K ,2I3/) 00000308 17 FORMAT(121H DESIGNATIONS:========PREDICTED============POSSIBLE, B00000309 1UT=======|-------------DESIGNATIONS: AMINO ACID RESIDUES----------00000310 2/12H HELIX : ,A1,14H - FOR SURE, ,A1,A2,12H PROBABLE; ,A1, 00000311 *29H - NOT PREDICTED 00000312 * ,46H CYS,ILE,LEU,MET,PHE,TRP,TYR,VAL - HYDROPHOBIC 00000313 3/12H STRAND : ,A1,14H - FOR SURE, ,A1,A2,12H PROBABLE; ,A1, 00000314 *29H - NOT PREDICTED 00000315 * ,46H (A) =ALA, (P) =PRO - UNPOLAR 00000316 4/121H SHEET REGION = (BETA-STRANDS + ALL CONNECTIONS): ))))))TT))00000317 *)) 'G' =GLY, 'H' =HIS, 'S' =SER, 'T'=THR - SLIGHTLY POLAR 00000318 5/62H POSSIBLE CHAIN TURNS OR BENDS : T 00000319 *,59H D =ASP, N =ASN, E =GLU, Q =GLN, K =LYS, R =ARG - POLAR///00000320 661H THE FOLLOWING PAPERS ARE TO BE QUOTED: //00000321 761H A.V.FINKELSTEIN (1975) DOKL.AKAD.NAUK SSSR, V.223, 744-747 / 00000322 761H O.B.PTITSYN, A.V.FINKELSTEIN (1983) BIOPOLYMERS, V.22,15-25/)00000323 C 00000324 15 FORMAT(2X,6A4,22X,8HPROGRAM ,2A4//) 00000325 18 FORMAT(//40X,22HQUALITY OF PREDICTIONS//16X,7HHELICES,20X,7HSTRAND00000326 1S,21X,4HCOIL,15X,5HTOTAL/98H OBS. TRUE NOT FALSE 00000327 2 TRUE NOT FALSE TRUE NOT FALSE TRUE/99H S00000328 3EC. NUM. PRED. PRED. PRED. NUM. PRED. PRED. PRED. NUM. P00000329 4RED. PRED. PRED. NUM. PRED./99H STR. RES. NUM. % NUM. NUM.00000330 5 RES. NUM. % NUM. NUM. RES. NUM. % NUM. NUM. RES. NUM.00000331 6 % /5X,1H|,26X,1H|,26X,1H|,26X,1H|) 00000332 19 FORMAT(1X,A1,A3,2X,I3,I5,I4,I5,I6,I7,I5,I4,I5,I6,I7,I5,I4,I5,I6,I700000333 1,I5,I4 /7X,8HA/>A %=,I3,4H Q=,I3,4H C=,I3,2X,8HB/>B %=,I3,4H 00000334 2Q=,I3,4H C=,I3,2X,8HC/>C %=,I3,4H Q=,I3,4H C=,I3,9X,2HQ=,I3) 00000335 IF(NCL.LT.NKUS) GOTO 1230 00000336 PRINT 16,KOL(5),KOL(6),KOL(1),KOL(2),(KEVSTR(K),K 00000337 1=1,7),ANAME,(KEVSTR(K),K=8,9), (KEVSTR(K),K=11,12), 00000338 2(KEVSTR(K),K=17,21),KOL(3),KOL(4),(KOL(I),I=7,12) 00000339 PRINT 17,(DES(I),I=1,8) 00000340 IF(NZON.EQ.0) GOTO 1204 00000341 Q1=1./FLOAT(NN11) 00000342 PRINT 18 00000343 DO 22 KK=1,2 00000344 DO 20 M=1,4 00000345 PPP=0. 00000346 PPK=.000000001 00000347 DO 21 K=1,3 00000348 IF(IQU(KK,M,5*K-2).GT.100.AND.IQU(KK,M,5*K).EQ.0) 00000349 *IQU(KK,M,5*K-2)=100 00000350 IF(IQU(KK,M,5*K-2).GT.100.AND.IQU(KK,M,5*K).EQ.NN11) 00000351 *IQU(KK,M,5*K-2)=0 00000352 PP=FLOAT(IQU(KK,M,5*K-2)) 00000353 PP1=100000. 00000354 JS1(KK,K,M)=100000 00000355 JS2(KK,K,M)=100000 00000356 C 00000357 JSEC(KK,K,M)= 00000358 * 100-INT(FLOAT(IQU(KK,M,5*K)+IQU(KK,M,5*K-1))*Q1*100.+.5)00000359 Q=FLOAT(NN11-IQU(KK,M,5*K-4)) 00000360 P=Q-FLOAT(IQU(KK,M,5*K)) 00000361 IF(Q.GE.1.) PP1=100.*P/Q 00000362 IF(Q.LT.1..AND.IQU(KK,M,5*K-1).EQ.0) PP1=100. 00000363 IF(Q.LT.1..AND.IQU(KK,M,5*K-1).EQ.NN11) PP1=0. 00000364 IF(PP.GT.100..OR.PP1.GT.100.) GOTO 21 00000365 JS1(KK,K,M)=INT(.5+.5*(PP+PP1)) 00000366 PPP=PPP+PP 00000367 PPK=PPK+1. 00000368 P=FLOAT(IQU(KK,M,5*K-4))*Q1 00000369 Q= FLOAT(IQU(KK,M,5*K-3)+IQU(KK,M,5*K))*Q1 00000370 P1=P*Q*(1.-P)*(1.-Q)*.0001 00000371 IF(P1.EQ.0.) GOTO 2121 00000372 IF(P1.LE.0..OR.P1.GE.25.) GOTO 21 00000373 P1=SQRT(P1) 00000374 JS2(KK,K,M)=INT((FLOAT(IQU(KK,M,5*K-3))*Q1-P*Q)/P1+.5) 00000375 2121 IF(PP.EQ.100..AND.PP1.EQ.100.) JS2(KK,K,M)=100. 00000376 IF(PP.EQ.0..AND.PP1.EQ.0.) JS2(KK,K,M)=-100. 00000377 21 CONTINUE 00000378 JS1(KK,4,M)=100000 00000379 IF(IQU(KK,M,17).LT.10000.AND.PPP.GT.0.)JS1(KK,4,M)=INT(.5+PPP/PPK)00000380 20 CONTINUE 00000381 PRINT 19,((SING(M),AUTS(M),(IQU(KK,M,K),K=1,18),(JSEC(KK,K,M), 00000382 1JS1(KK,K,M),JS2(KK,K,M),K=1,3)),JS1(KK,4,M),M=1,4) 00000383 22 CONTINUE 00000384 IF(NZON.EQ.-1) GOTO 1204 00000385 IF(NZON.GT.1) GOTO 2222 00000386 1200 FORMAT(' *',4A4,'* KTES=',I1,' MAXB=',I2,' MLP=',I3,' MAXBP=',00000387 1I2,' MLPP=',I3 /' T=',F5.1,' E=',F5.1,' PH=',F4.1,' I.STR.=',F00000388 24.2,' KINETICS=',F5.1,'*',F4.2,'*2 =',F4.1 /' I.H=',F6.5,' T1=00000389 3',F7.6,' T2=',F7.6,' T3=',F7.6,' T4=',F7.6,' I.L.=',F7.6,' P.L=',00000390 4F3.2,' ABE>=',F3.2,' ABE<=',F3.2,' BLG=',F3.2,' ANG=',F3.2 / 00000391 *67X,'I.DISCONT=',F5.4,' PR.DISC.=',F3.2,' DEF.DISC=',F3.2 /' DSH00000392 5I=',F4.2,' TSHI=',F3.1,' TSHE=',F3.1,' TSPA=',F3.1,' DSBI=',F4.2,00000393 6' TSBI=',F3.1,' TSBE=',F3.1,' TSPS=',F3.1,' TSPB=',F3.1,' DSBP=',00000394 7F3.1,' TSI=',F3.1,' TELP=',F3.1 /' I.L.P=',F7.6,' PBE=',F4.2,' I.H00000395 8C=',F6.5,' D.H.C=',F4.2,' TSBP=',F3.1,' TSBPE=',F3.1,' TSPSP=',F00000396 93.1,' TSPBP=',F3.1 /' *',4A4,'* IST=',I1,' MOD.POT.H=(POTENTIAL)00000397 *','*',F4.2,'+',F5.2,'; ',F6.1,' MOD.POT.B=(POTENTIAL)*', F4.2,'00000398 1+',F5.2,'; ',F6.1/' INIT: HEL=',F6.1,' STRD='2F6.1,' IMMERS: 00000399 2HEL:',F5.2,' STRD:',F5.2,' INTERN.STAB:',F4.2,' ITERAT:',3I3/) 00000400 PRINT 1202 00000401 PRINT 1200,SETPAR,KTES,MAXB,MLP,MAXBP,MLPP,T,E,PH,YMY,FIN,SIG,SIG100000402 1,DSHI,TSHI,TSHE,TSPA,DSBI,TSBI,TSBE,TSPS,TSPB, DSBP,TSI,TELP,SIGP,00000403 2SIGPH,TSBP,TSBPE,TSPSP,TSPBP,SETPOT,IST,DPOT,EIN,PA,PB,PC,J8,J9,J700000404 1202 FORMAT(/' BASIC PARAMETERS') 00000405 1201 FORMAT(' =',F4.2,'/',F4.2,' =',F6.5,'/',F6.5,' =',F400000406 1.2,'/',F4.2,15X,'=',F7.6,'/',F7.6,' =',F7.6,'/',F7.6 /' <00000407 2AS>=',F5.2,'/',F4.2,' =',F5.2,'/',F4.2,' =',F4.2,'/',F4.00000408 32,' =',F4.2,'/',F4.2,' =(',F4.1,'/',F4.1,')*(',F4.200000409 4,'/',F4.2,')*2=',F4.1,'/',F4.1 /' =',F5.2,'/',F4.2,' =',F00000410 55.2,'/',F4.2,' =',F4.2,'/',F4.2,' =',F4.2,'/',F4.2,' <00000411 6FKIN.P>=(',F4.1,'/',F4.1,')*(',F4.2,'/',F4.2,')*2=',F4.1,'/',F4.1/00000412 7) 00000413 1203 FORMAT(' /R.M.S.DEVIATION 1: AVERA00000414 1GE A.A.CONTENT 2:GIVEN A.A.CONTENT 3:GIVEN SEQUENCE') 00000415 1230 IF(NZON.LT.0) GOTO 1204 00000416 IF(NZON.GT.1) GOTO 2222 00000417 PRINT 1203 00000418 DO 1225 I=1,3 00000419 DO 1226 KK=1,2 00000420 DO 1226 K=1,19 00000421 1226 EE(KK,K)=E2(I,KK,K) 00000422 PRINT 1201,((EE(KK,K),KK=1,2),K=1,19) 00000423 1225 CONTINUE 00000424 1205 FORMAT(//2X,30(1H-),38HDESIGNATIONS: X-RAY-OBSERVED STRUCTURE,30 00000425 *(1H-)/45H ALPHA HELIX= & SEPARATE BETA-STRAND= X 00000426 1 ,55H PARALLAL BETA: P=INTERNAL, Q=EDGE ABCENCE OF DATA:00000427 * /45H HELIX BREAK= / STRAND BREAK= + 00000428 2 ,55H ANTIPARAL.BETA: A=INTERNAL, B=EDGE . -ABOUT HELICES00000429 * /45H TURN, 3-10 HELIX= T 00000430 3 ,53H MIXED BETA: M=INTERNAL, M=EDGE ' -ABOUT BETA /)00000431 1210 FORMAT(/' 1-ST PRED.:HELICES:',100A1) 00000432 1211 FORMAT(' 1-ST PRED.:STRANDS:',100A1) 00000433 1212 FORMAT(' SHEETS,TURNS:',100A1) 00000434 1213 FORMAT(' PREDICTION:STRANDS:',100A1) 00000435 1214 FORMAT(' PREDICTION:HELICES:',100A1) 00000436 1215 FORMAT(/9X,'SEQUENCE :',100A1) 00000437 1217 FORMAT(8X,I4,'-',I4,' #',10(9X,'#')) 00000438 1216 FORMAT(14X,'X-RAY:',100A1) 00000439 1218 FORMAT(/24X,6A4,' *** ',2A4/) 00000440 2222 IF(NZON.LE.0) GOTO 1204 00000441 N111=N1/100+1 00000442 PRINT 1218,ANAME,PROGN 00000443 DO 1220 K=1,N111 00000444 K2=100*K 00000445 K1=K2-99 00000446 IF(K2.GT.N1) K2=N1 00000447 K1=K1+NSTRT 00000448 K2=K2+NSTRT 00000449 I1=K1+NBEG 00000450 I2=K2+NBEG 00000451 DO 1221 N=K1,K2 00000452 I=JA(N) 00000453 Q1=B(N) 00000454 Q2=AM(I) 00000455 Q=AMYN(I,1) 00000456 IF(Q1.NE.Q2) Q=AMYN(I,2) 00000457 1221 CPEN(N,33)=Q 00000458 PRINT 1210,(CPEN(N,29),N=K1,K2) 00000459 PRINT 1211,(CPEN(N,30),N=K1,K2) 00000460 PRINT 1212,(CPEN(N,23),N=K1,K2) 00000461 PRINT 1214,(CPEN(N,27),N=K1,K2) 00000462 PRINT 1213,(CPEN(N,28),N=K1,K2) 00000463 PRINT 1212,(CPEN(N,24),N=K1,K2) 00000464 PRINT 1215,(CPEN(N,33),N=K1,K2) 00000465 PRINT 1217,I1,I2 00000466 DO 1222 I=1,4 00000467 1222 PRINT 1216,(ST(I,N),N=K1,K2) 00000468 1220 CONTINUE 00000469 IF(NCL.EQ.NKUS) PRINT 1205 00000470 1204 RETURN 00000471 END 00000472 C ****** ********************* 00000473 C PRINT4 THE TABLE: COMPARISON 00000474 C ****** ********************* 00000475 SUBROUTINE PRINT4(SECST,NL1,NL2,CPEN,KPEN,PLI,B,M,M2,M3,N4,NU, 00000476 *ANAME,PROGN) 00000477 DIMENSION SECST(4,500),CPEN(NL1,NL2),KPEN(22,94),PLI(31,94),B(500)00000478 1,NU(500),ANAME(6),PROGN(2),AMOD(4,4) 00000479 COMMON MMMM(2),N1/INOU/KP/CT/NZON/NDA/XJ(63),NN0,NN1 00000480 DATA AMOD/4H'UNF,4HOLDE,4HD CH,4HAIN',4H ',4HADSO,4HRPTI,4HON' ,00000481 * 4H'FOR,4HM.*A,4HDSOR,4HPT.',4H ',4HGLOB,4HULA',4H /00000482 C 00000483 4 FORMAT(1X,29(1H-),83X, 8(1H-)/6X,6A4,83H COMPUTED SECONDARY STRUC00000484 1TURE PROBABILITY (%) AND SECONDARY STRUCTURE PREDICTION ,2A4/ 00000485 *1X,120(1H-)/121H OBS. N R |LAST| RESULTING SECONDARY | 00000486 1PATTERN | PROBABILITY OF SECONDARY STRUCTURE | SIDE | R00000487 *|1-ST /12100000488 1H SEC. U E |PRE-| STRUCTURE PROBABILITY| FORMED BY SIDE CHAINS 00000489 1 | | | FORM.*|CHAINS| E |PRE- /1800000490 1H STR. M S |DIC-|,4A4, 87H MODEL| AT ALPHA-HELICAL NET 00000491 1 | IN UNFOLDED CHAIN*ADSORPTION=ADSORP.| AND | S |DIC- /12100000492 1H B I |TION| HELIX STRAND | AND 00000493 1 | | | MODEL | THEIR| . |TION /12100000494 1H L E D |====| S B| SIDE CHAIN -SIDE CHAIN00000495 1 | H S B ALL | H S B| H S| CONT-| N |====) 00000496 6 FORMAT(121H A R U |H B | N H C N T C -| HYDROPHOBIC 00000497 1CONTACTS | E T - INTRA| E T -| E T| ACTS | U |H B 00000498 * /12100000499 1H C . E |E E | - E - - R - T| 00000500 1 | L R T SHEET| L R T| L R| AT A | M |E E /12100000501 1H K . . |L T | E L E E A E U| O O O 00000502 1 O I A U CON- | I A U| I A|STRAND| B |L T /12100000503 1H . . |I A | N I N N N N R|320 180 0 -100000504 180| X N R NEC- | X N R| X N| SUR- | E |I A /12100000505 1H . . |X | D X D D D D N|* * * 00000506 1 *| D N TIONS| D N| D| FACE | R |X /) 00000507 PRINT 4,ANAME,PROGN,(AMOD(I,KP),I=1,4) 00000508 PRINT 6 00000509 RETURN 00000510 ENTRY PRINT5(SECST,NL1,NL2,CPEN,KPEN,PLI,B,M,M2,M3,N4,NU,ANAME, 00000511 *PROGN) 00000512 C 00000513 5 FORMAT(1X,4A1,I4,A4,A1,1X,2A1,3I3,I4,2I3,I4,28A1,I3,2I4,1X,I4, 00000514 11X,2I4,1X,I3,1X,I3,I4,1X,A1,A4,A1,I4,1X,A1,1X,2A1) 00000515 IF(NZON.LT.0) GOTO 7 00000516 PRINT 5,(((SECST(K,M),K=1,4),NU(M),B(M),CPEN(M,27),CPEN(M,28), 00000517 1CPEN(M,24),(KPEN(K,M-N4),K=1,7),(PLI(K,M-N4),K=1,28), 00000518 *(KPEN(K,M-N4),K=8,9), 00000519 2(KPEN(K,M-N4),K=11,12),(KPEN(K,M-N4),K=17,21),(PLI(K,M-N4), 00000520 3K=29,31),NU(M),CPEN(M,29),CPEN(M,30),CPEN(M,23)),M=M2,M3) 00000521 7 IF(NZON.GE.0) GOTO 8 00000522 C 00000523 44 FORMAT(1X,'======',6A4,'==',2A4,80('=')/ 00000524 *1X,3(' ST RES H S T PRED H. S. L. H* S*')/) 00000525 55 FORMAT(1X,3(1X,4A1,I3,A4,3F3.0,4A1,5F3.0)) 00000526 66 FORMAT(1X,120('=')) 00000527 DO 77 K=NN0,NN1 00000528 77 NU(M)=NU(M)-NU(M)/1000 00000529 PRINT 44,ANAME,PROGN 00000530 K3=170 00000531 IF(N1.LE.450) K3=150 00000532 IF(N1.LE.375) K3=125 00000533 IF(N1.LE.300) K3=100 00000534 IF(N1.LE.225) K3=75 00000535 IF(N1.LE.150) K3=50 00000536 K2=N1 00000537 IF(K2.GT.K3) K2=K3 00000538 DO 9 K1=1,K2 00000539 NK1=K1-1+NN0 00000540 PRINT 55,((SECST(K,M),K=1,4),NU(M),B(M),CPEN(M,2),CPEN(M,5), 00000541 1CPEN(M,7),(CPEN(M,K),K=27,30),(CPEN(M,K),K=8,9), 00000542 2CPEN(M,12),(CPEN(M,K),K=17,18),M=NK1,NN1,K3) 00000543 9 CONTINUE 00000544 PRINT 66 00000545 8 RETURN 00000546 END 00000547 C ********** 00000548 C * PRIN16 * INFORMATION EXCHANGE 00000549 C ********** 00000550 SUBROUTINE PRIN16(NL1,NL2,CPEN) 00000551 COMMON NA(2),N1/VECT/V(500)/NDA/XJ(60),NV1,NSTRT,NINT,NN0,NN1,KEND00000552 *,NB0,NKUS,NCL1,NCL,ND,NN11,MA(8)/ENER1/ST(4,500)/PART/MX(6),IND 00000553 DIMENSION CPEN(NL1,NL2),NU(23),V1(500),V2(500),V3(500),V4(500) 00000554 *,NU1(20),VU(1800),KUUS(5) 00000555 EQUIVALENCE (V(320),NU(1)),(V1(1),ST(1),VU(1)),(V2(1),ST(501)), 00000556 *(V3(1),ST(1001)),(V4(1),ST(1501)),(NU1(1),NV1) 00000557 DATA KUUS/46,81,116,151,1/ 00000558 555 FORMAT(/' ### FINAL RESULTS ARE IN CHAPTER ',I3/) 00000559 55 FORMAT(/' ### FRAGMENT ',I1,' ### PLOTS ARE IN CHAPTERS ',I3 00000560 1,',',I4,'-',I3,',',I4,'-',I3/) 00000561 5 FORMAT(/' ***** ONLY THE FIRST 4 FRAGMENTS CAN BE REPRESENTED00000562 * BY PLOTS *****'/) 00000563 IF(IND.EQ.0) GOTO 1 00000564 DO 2 I=1,20 00000565 2 NU(I)=NU1(I) 00000566 NU(21)=N1 00000567 N2=N1+NSTRT+NINT 00000568 NU(22)=N2 00000569 NU(23)=IND 00000570 NZ=IND 00000571 C 00000572 IF(IND.GT.0.AND.NCL.EQ.NKUS) CALL RITE (NZ,500,V) 00000573 IF(IND.GT.0.AND.NCL.EQ.NKUS) PRINT 555,IND 00000574 C 00000575 C OUTPUT: INFORMATION FOR PLOTTER 00000576 C 00000577 NIL=NCL 00000578 IF(NIL.GT.5) NIL=5 00000579 I=KUUS(NIL) 00000580 IF(NIL.GT.4.AND.NIL.LT.NKUS) PRINT 5 00000581 IF(NIL.GT.4.AND.NIL.LT.NKUS) GOTO 1 00000582 K2=I 00000583 CALL RITE(K2,500,V) 00000584 K2=I+1 00000585 CALL RITE(K2,500,V1) 00000586 K2=I+2 00000587 CALL RITE(K2,500,V2) 00000588 K2=I+3 00000589 CALL RITE(K2,500,V3) 00000590 K2=I+4 00000591 CALL RITE(K2,500,V4) 00000592 K2=I+4 00000593 CALL ZP(1,30,K2,NL1,NL2,N2,VU,CPEN) 00000594 K30=K2+30 00000595 I11=I+1 00000596 K3=K2+1 00000597 PRINT 55,NCL,I,I11,K2,K3,K30 00000598 1 RETURN 00000599 END 00000600