C *********** FOR 'ALB.' COMPLEXES 00000001 C * INPUT2 * SERVICE ROUTINE: INPUT FOR 'PART2' 00000002 C *********** 00000003 C TOTAL MEMORY REQUEST: 70K ; DATA INPUT FROM FILE 12 00000004 C DISK REQUEST: 2 TRACKS * 1800 WORDS (FILLED BY 'WRITE(11)') 00000005 DIMENSION SETPOT(4),NPER(2),NST(2),NTERM(2),EXX1(4,2),VAD1(6,2), 00000006 1 KJ(22,10),EST(3,20,20),MDL(2),KSS(2,2),EXX2(2,2),COMM(16) 00000007 C COMMENTS: 00000008 C SEE 'MANUEL TO THE PROGRAM PAKAGE 'ALB' 00000009 800 FORMAT(4A4,16A4/6I2 /4I3 /12F6.2 /12F6.2) 00000010 801 FORMAT(10I4) 00000011 822 FORMAT(20F4.1) 00000012 READ (12,800) SETPOT,COMM,NPER,NST,NTERM,KSS,EXX1,EXX2,VAD1 00000013 MDL(1)=0 00000014 MDL(2)=NPER(1) 00000015 ISTR=MDL(2)+NPER(2) 00000016 READ (12,822) (((EST(I,K,L),L=1,20),K=1,20),I=1,3) 00000017 READ (12,801) ((KJ(I,K1),K1=1,10),I=1,22) 00000018 C 00000019 1 FORMAT(2X,4A4,2X,16A4 /6H NPER:,2I3,5H NST:,2I2,7H NTERM:,2I2, 5H 00000021 1KSS:,4I3 /10X,5HEXX1:,8F6.2,8H EXX2:,4F6.2/10X,5HVAD1:,12F6.2 00000022 2//' ALA CYS ASP GLU PHE GLY HIS ILE LYS LEU 00000023 3MET ASN TYR PRO GLN ARG SER THR VAL TRP'/) 00000024 832 FORMAT(20F6.1) 00000025 PRINT 1,SETPOT,COMM,NPER,NST,NTERM,KSS,EXX1,EXX2,VAD1 00000026 PRINT 832,(((EST(I,K,L),L=1,20),K=1,20),I=1,3) 00000027 PRINT 801,((KJ(I,K1),K1=1,10),I=1,22) 00000028 WRITE(11) SETPOT,NPER,NST,NTERM,EXX1,VAD1,MDL,ISTR,KSS,KJ,EST,EXX200000029 END FILE 11 00000030 STOP 00000031 END 00000032 C ******************** FOR "ALB." COMPLEXES: 00000001 C * PROGRAM INPUT * - (MAIN) SERVICE ROUTINE - DATA INPUT - 'PART 1'00000002 C ******************** SUBROUTINE CALLED: "PRINT" 00000003 C TOTAL MEMORY REQUEST: 130K ; DATA INPUT FROM FILE 12 00000004 C DISK REQUEST: 8 TRACKS * 1800 WORDS (FILE 13) 00000005 DIMENSION SETPAR(4),SIG(9),SH(9,20),SPARA(4,20,20),SPARH(8,20,20),00000006 1 SB(3,20),SPARS(2,20,20),SPAR(6,20,20),SPEV(3,20),SI(18,20),RAD00000007 2(20),ZNEL(20),EL(4,19),TRA(8,8),DXX(20),SH1(20),SH2(20),SISH(20), 00000008 3SPEP(3,20),DTH(20),DTA(20),DTP(20),DTZN(20),QSI(18,2),SIS1(20,2), 00000009 4QPRO(20),PROB(20),SIGP(5),SBP(3,20),SPARP(3,20,20),SIG1(5) 00000010 COMMON N1,N2,L1(20),L2(20),AM(40),AMAT(20,20)/FORM/PR,F(40) 00000011 C 00000012 C INPUT OF SECONDARY STRUCTURE STABILITY PARAMETERS FOR POLYPEPTIDES00000013 C 00000014 9 FORMAT(20A3) 00000015 10 FORMAT(20A4) 00000016 11 FORMAT(6F8.6,8X,2F8.6) 00000017 13 FORMAT(2I2/40I2) 00000018 14 FORMAT(20F4.2) 00000019 15 FORMAT(20F4.1) 00000020 16 FORMAT(19F4.2) 00000021 17 FORMAT(2I3) 00000022 18 FORMAT(20F4.3) 00000023 19 FORMAT(18F4.2) 00000024 200 FORMAT(1X,20F6.2) 00000025 201 FORMAT(1X,19F6.2) 00000026 202 FORMAT(1X,20F6.3) 00000027 210 FORMAT(/2X,20A4) 00000028 211 FORMAT(6F9.6,9X,2F9.6) 00000029 212 FORMAT(/20(2X,A4)) 00000030 213 FORMAT(8F6.2) 00000031 219 FORMAT(1X,18F6.2) 00000032 220 FORMAT(/) 00000033 READ (12,9) AM 00000034 PRINT 212,AM 00000035 C SETPAR - PARAMETER SET 00000036 C 00000037 READ (12,10) SETPAR 00000038 PRINT 210,SETPAR 00000039 READ (12,10) DXX 00000040 PRINT 210,DXX 00000041 READ (12,11) (SIG(I),I=1,6),(SIG(I),I=8,9) 00000042 PRINT 211,(SIG(I),I=1,6),(SIG(I),I=8,9) 00000043 READ (12,11) (SIG1(I),I=1,4) 00000044 PRINT 211,(SIG1(I),I=1,4) 00000045 SIG(7)=0. 00000046 SIG1(5)=0. 00000047 READ (12,11) SIGP 00000048 PRINT 211,SIGP 00000049 READ (12,14) TRA 00000050 PRINT 213,TRA 00000051 READ (12,14) ((SH(I,L),L=1,20),I=1,9) 00000052 PRINT 200,((SH(I,L),L=1,20),I=1,9) 00000053 PRINT 220 00000054 READ (12,14) SH1 00000055 PRINT 200,SH1 00000056 READ (12,14) SH2 00000057 PRINT 200,SH2 00000058 PRINT 220 00000059 READ (12,14) SISH 00000060 PRINT 200,SISH 00000061 READ (12,17) LPRO,LGLY 00000062 PRINT 17,LPRO,LGLY 00000063 READ (12,14) ((SB(I,L),L=1,20),I=1,3) 00000064 PRINT 200,((SB(I,L),L=1,20),I=1,3) 00000065 PRINT 220 00000066 READ (12,14) ((SPEV(I,L),L=1,20),I=1,3) 00000067 PRINT 200,((SPEV(I,L),L=1,20),I=1,3) 00000068 PRINT 220 00000069 READ (12,14) ((SBP(I,L),L=1,20),I=1,3) 00000070 PRINT 200,((SBP(I,L),L=1,20),I=1,3) 00000071 PRINT 220 00000072 READ (12,14) ((SPEP(I,L),L=1,20),I=1,3) 00000073 PRINT 200,((SPEP(I,L),L=1,20),I=1,3) 00000074 PRINT 220 00000075 READ (12,15) ZNEL 00000076 PRINT 200,ZNEL 00000077 PRINT 220 00000078 READ (12,18) DTH,DTA,DTP,DTZN 00000079 PRINT 202,DTH,DTA,DTP,DTZN 00000080 READ (12,14) E1,CC,CA 00000081 PRINT 200,E1,CC,CA 00000082 READ (12,16) ((EL(I,K),K=1,19),I=1,4) 00000083 PRINT 201,((EL(I,K),K=1,19),I=1,4) 00000084 PRINT 220 00000085 READ (12,14) ((SI(I,L),L=1,20),I=1,18) 00000086 PRINT 200,((SI(I,L),L=1,20),I=1,18) 00000087 PRINT 220 00000088 READ (12,19) QSI 00000089 PRINT 219,QSI 00000090 READ (12,14) SIS1 00000091 PRINT 200,SIS1 00000092 PRINT 220 00000093 READ (12,14) QPRO 00000094 PRINT 200,QPRO 00000095 READ (12,14) RAD 00000096 PRINT 200,RAD 00000097 C SIDE CHAIN - SIDE CHAIN INTNRACTION 00000098 C MATRICES 00000099 DO 20 I=1,4 00000100 READ (12,13) N1,N2,L1,L2 00000101 READ (12,14) ((AMAT(N,K),K=1,N2),N=1,N1) 00000102 CALL PRINT 00000103 DO 20 L=1,20 00000104 DO 20 M=1,20 00000105 20 SPARA(I,L,M)=AMAT(L1(L),L2(M)) 00000106 DO 21 I=1,8 00000107 READ (12,13) N1,N2,L1,L2 00000108 READ (12,14) ((AMAT(N,K),K=1,N2),N=1,N1) 00000109 CALL PRINT 00000110 DO 21 L=1,20 00000111 DO 21 M=1,20 00000112 21 SPARH(I,L,M) =AMAT(L1(L),L2(M)) 00000113 DO 22 I=1,2 00000114 READ (12,13) N1,N2,L1,L2 00000115 READ (12,14) ((AMAT(N,K),K=1,N2),N=1,N1) 00000116 CALL PRINT 00000117 DO 22 L=1,20 00000118 DO 22 M=1,20 00000119 22 SPARS(I,L,M)=AMAT(L1(L),L2(M)) 00000120 DO 23 I=1,6 00000121 READ (12,13) N1,N2,L1,L2 00000122 READ (12,14) ((AMAT(N,K),K=1,N2),N=1,N1) 00000123 CALL PRINT 00000124 DO 23 L=1,20 00000125 DO 23 M=1,20 00000126 23 SPAR(I,L,M)=AMAT(L1(L),L2(M)) 00000127 DO 24 I=1,3 00000128 READ (12,13) N1,N2,L1,L2 00000129 READ (12,14) ((AMAT(N,K),K=1,N2),N=1,N1) 00000130 CALL PRINT 00000131 DO 24 L=1,20 00000132 DO 24 M=1,20 00000133 24 SPARP(I,L,M)=AMAT(L1(L),L2(M)) 00000134 PRINT 220 00000135 WRITE (13) SETPAR,DXX,AM,SIG,SIG1,SIGP,TRA,SH,SH1,SH2,SISH,SPARA, 00000136 1SPARH,LPRO,LGLY,SB,SPARS,SPAR,SPEV,SBP,SPARP,SPEP,ZNEL,DTH,DTA,DTP00000137 2,DTZN,E1,EL,SI,QSI,SIS1,QPRO,CC,CA,RAD 00000138 STOP 00000139 END 00000140 C 00000141 C ======================= 00000142 C I SUBROUTINE PRINT I - TO THE ROUTINE "INPUT" 00000143 C ======================= 00000144 SUBROUTINE PRINT 00000145 DIMENSION AM1(20),PM(20,20) 00000146 COMMON N1,N2,L1(20),L2(20),AM(40),AMAT(20,20)/FORM/PR,AL,AR(20) 00000147 17 FORMAT(41X,2I2/42X,20A2/41X,20I2/41X,20I2/) 00000148 18 FORMAT(42X,15A5,A4) 00000149 19 FORMAT(1X,20A2,F4.2,15F5.2) 00000150 20 FORMAT(/) 00000151 PRINT 20 00000152 PRINT 17,N1,N2,AR,L1,L2 00000153 DO 21 I=1,20 00000154 DO 21 J=1,20 00000155 21 PM(I,J)=PR 00000156 PM(20,N2)=AL 00000157 M2=20 00000158 IF(N2.EQ.1) GOTO 28 00000159 N3=N2-1 00000160 DO 29 I1=1,N3 00000161 M1=21 00000162 DO 30 I2=1,20 00000163 IF(L2(I2).NE.I1) GOTO 30 00000164 M1=M1-1 00000165 PM(M1,I1)=AR(I2) 00000166 30 CONTINUE 00000167 IF(M2.GT.M1) M2=M1 00000168 29 CONTINUE 00000169 28 PRINT 18,((PM(M1,I1),I1=1,16),M1=M2,20) 00000170 N3=MIN0(N2,16) 00000171 DO 25 I1=1,N1 00000172 DO 23 I2=1,20 00000173 23 AM1(I2)=PR 00000174 IF(I1.NE.N1) GOTO 24 00000175 AM1(20)=AL 00000176 GOTO 25 00000177 24 M1=21 00000178 DO 26 I2=1,20 00000179 IF(L1(I2).NE.I1) GOTO 26 00000180 M1=M1-1 00000181 AM1(M1)=AR(I2) 00000182 26 CONTINUE 00000183 25 PRINT 19,AM1,(AMAT(I1,K),K=1,N3) 00000184 RETURN 00000185 END 00000186 C 00000187 C ================ 00000188 C I BLOCK DATA I - TO THE ROUTINE "INPUT" 00000189 C ================ 00000190 BLOCK DATA 00000191 COMMON/FORM/PR,AL,AR(20),FE(20) 00000192 DATA PR/' '/ 00000193 DATA AL/'AL '/ 00000194 DATA AR/'A ','C ','D ','E ','F ','G ','H ','I ','K00000195 1 ','L ','M ','N ','Y ','P ','Q ','R ','S ','T 00000196 2','V ','W '/ 00000197 END 00000198