C ********************** 00000001 C * SUBROUTINE ENESTA * - SEGMENT STABILITY PARAMETERS 00000002 C ********************** 00000003 SUBROUTINE ENESTA(NL1,NL2,CPEN) 00000004 COMMON MTN,MLP,N1,N,NN,MINB,MAXB/NLL/N8,N9,DT,CC,CA,QPRO(20) 00000005 1/ENER/SIG(9),ELP(20),CE(5,20),SPAR(6,20,20),SI(18,20),QSI(18,2) 00000006 2/ENER1/SH(9,20),SB(3,20),SPEV(3,20),ZNEL(20),EPAR(19),RAD(20), 00000007 3SH1(20),SH2(20),SISH(20),FKIN(20),FETURN(20),FEEDGE(20),FEBET(20),00000008 4SIS1(20,2),DTZN(20),DTH(20),DTA(20),UR(20,6),DTP(20),DXX(20), 00000009 5SPARS(2,20,20),SBP(3,20),SPEP(3,20),EL(4,19),CEP(5,20)/MLPP/MLPP, 00000010 6MAXBP,LP,LPP,LPE,SIGP(5)/ENER2/KNSP,KSIG,KTES,KPRIN,KPROU2,SIG1(6)00000011 7/INOU/KPROU1,AM(40),EVSTR(22),JA(507),B(500),CEE(5,20) 00000012 8/CT/NZON,NBEG,NNN,NZ1,LPRO,LGLY/DT/X(140),VW(20,2) 00000013 9/VECT/V(800),SPARA(4,20,20),SPARP(3,20,20),V1(205),TRA(8,8),NZ,PFN00000014 DIMENSION CPEN(NL1,NL2),JC(514) 00000015 EQUIVALENCE (JC(8),JA(1)) 00000016 310 FORMAT(//) 00000017 304 FORMAT(20(2X,A4)) 00000018 307 FORMAT(1X,20F6.2) 00000019 422 FORMAT(' AVERAGED AMINO ACID CONTENT FOR THE GIVEN PROTEIN'/) 00000020 322 FORMAT(' AVERAGED SHEET PAIR INTERACTIONS - 1=INTERNAL, 2=EDGE,00000021 1 NH-,CO- OUT, 3=EDGE, NH-,CO- IN **** ANTIPARALLEL SHEET'/) 00000022 222 FORMAT(' AVERAGED SHEET PAIR INTERACTIONS - 1=INTERNAL, 2=EDGE,00000023 1 NH-,CO- OUT, 3=EDGE, NH-,CO- IN **** PARALLEL SHEET'/) 00000024 342 FORMAT(' CROSS-BETA STABILITY PARAMETERS FOR RESIDUES IN ''AVERAG00000025 1E'' SHEET' /,' 1)INITIATING STRAND 2)EDGE STRAND, NH- OUT 3)E00000026 2DGE STRAND, NH- IN 4)ADJOINING, NH- OUT 5)ADJOINING, NH- IN') 00000027 DO 1000 L=1,20 00000028 DO 1001 K=1,2 00000029 P=1.00 00000030 P1=1. 00000031 DO 1002 I=1,3 00000032 Q=0. 00000033 Q1=0. 00000034 J=K 00000035 IF(I.GE.2) J=I+I-K+1 00000036 DO 1003 M=1,20 00000037 Q2=SPARP(I,M,L) 00000038 IF(K.EQ.1.AND.I.EQ.2) Q2=SPARP(I,L,M) 00000039 IF(K.NE.1.AND.I.NE.2) Q2=SPARP(I,L,M) 00000040 Q1=Q1+Q2*VW(M,2) 00000041 1003 Q=Q+SPAR(J,M,L)*VW(M,2) 00000042 P1=P1*Q1 00000043 1002 P=P*Q 00000044 SPEP(K+1,L)=SQRT(P1) 00000045 1001 SPEV(K+1,L)=SQRT(P) 00000046 SPEP(1,L)=SPEP(2,L)*SPEP(3,L) 00000047 SPEV(1,L)=SPEV(2,L)*SPEV(3,L) 00000048 CEE(1,L)=CE(1,L) 00000049 CEE(2,L)=CE(2,L)*SPEV(2,L) 00000050 CEE(3,L)=CE(3,L)*SPEV(3,L) 00000051 CEE(4,L)=CE(4,L)*SPEV(2,L) 00000052 CEE(5,L)=CE(5,L)*SPEV(3,L) 00000053 1000 CONTINUE 00000054 IF(KPROU1.LE.0.AND.KPROU2.LE.0) GOTO 111 00000055 PRINT 310 00000056 PRINT 422 00000057 PRINT 304,(AM(L),L=1,20) 00000058 PRINT 307,(VW(L,2),L=1,20) 00000059 PRINT 310 00000060 PRINT 322 00000061 PRINT 304,(AM(L),L=1,20) 00000062 PRINT 307,((SPEV(I,L),L=1,20),I=1,3) 00000063 PRINT 310 00000064 PRINT 342 00000065 PRINT 304,(AM(L),L=1,20) 00000066 PRINT 307,((CEE(I,L),L=1,20),I=1,5) 00000067 PRINT 310 00000068 PRINT 222 00000069 PRINT 304,(AM(L),L=1,20) 00000070 PRINT 307,((SPEP(I,L),L=1,20),I=1,3) 00000071 111 CONTINUE 00000072 C 00000073 C CPEN(M,K): 00000075 C K=1, - HELIX INITIATION: RES 1-3 00000076 C K=2,3,4,5 - HELIX ELONGATION: RES. 4, 5, 6, (7 + ETC.) 00000077 C K=6, - HELIX TERMINATION 00000078 C K=7, - A.P. STRAND: SIDE CHAIN - SIDE CHAIN 00000080 C K=8,9,10,11, - HAIRPIN TURNS 00000081 C K=12,13 - : ADDITIONAL(GLOBULAR) ELECTROSTATICS 00000082 C 14 - LOOP FLEXIBILITY 00000083 C K=15,16 - EDGE STRAND 00000084 C K=17,- P. STRAND: SIDE CHAIN - SIDE CHAIN 00000085 C 00000086 KEV=0 00000087 PGP=.5*(SIGP(3)-1.) 00000088 A=1. 00000089 PC11=1. 00000090 DO 50 M=1,N1 00000091 DO 50 K=1,22 00000092 CPEN(M,K)=0. 00000093 50 CONTINUE 00000094 Q221=100./SQRT(SIG(3)) 00000095 N333=N1-3 00000096 DO 52 M=1,N1 00000097 M7=M+7 00000098 KEV=1-KEV 00000099 C 00000103 C 1.HELIX INITIATION 00000104 C 00000110 P=1. 00000111 DO 53 K=1,3 00000112 53 P=P*SPARA(K,JC(M7+2-K),JC(M7+2)) 00000113 P1=P*SH(2,JC(M7-2))*SH(3,JC(M7-1))*SH(4,JC(M7))*SH(5,JC(M7+1))* 00000114 1SPARA(1,JC(M7-1),JC(M7))*SPARA(1,JC(M7),JC(M7+1))*SPARA(2,JC(M7-1)00000115 2,JC(M7+1))*SH1(JC(M7-3)) 00000116 L=JC(M7-2) 00000117 IF(JC(M7+1).EQ.LPRO) P1=P1/SISH(L) 00000118 PE=1. 00000119 PC=1. 00000120 P2=EPAR(10) 00000121 P2=ALOG(P2) 00000122 L=M7+1 00000123 K2=1 00000124 DO 54 K1=1,2 00000125 DO 55 K=1,3 00000126 L=L+K2 00000127 Q=ZNEL(JC(L)) 00000128 J1=SIGN(A,Q) 00000129 Q=ABS(Q) 00000130 PC=PC*(EXP(-P2*J1*.5**K)*Q-Q+1) 00000131 55 PE=PE*(EXP(P2*J1*.5**K)*Q-Q+1) 00000132 L=M7-2 00000133 54 K2=-1 00000134 CPEN(M,1)=P1*PE*SIG(1)*(SPARA(3,JC(M7-3),JC(M7+1)) 00000135 * *SPARA(4,JC(M7-3),JC(M7+2))+1.)*.5 00000136 CPEN(M,12)=PE*DTA(JC(M7-2))*DTA(JC(M7-1))*DTA(JC(M7))*DTA(JC(M7+1)00000137 *) 00000138 CPEN(M,13)=PC*DTP(JC(M7-2))*DTP(JC(M7-1))*DTP(JC(M7))*DTP(JC(M7+1)00000139 *) 00000140 PC=PC/SQRT(PC11) 00000141 C 00000142 C 2.HELIX ELONGATION 00000143 C 00000149 PC11=P*SPARA(4,JC(M7-2),JC(M7+2)) 00000150 P=PC11*SH(1,JC(M7+1)) 00000151 CPEN(M,2)=P 00000152 CPEN(M,3)=P 00000153 Q=ZNEL(JC(M7+2)) 00000154 DO 56 K=4,5 00000155 Q1=ZNEL(JC(M7-1-K))*Q 00000156 I1=SIGN(A,Q1) 00000157 Q1=ABS(Q1) 00000158 PP=EPAR(K+4) 00000159 IF(I1.LT.0) PP=1/PP 00000160 56 CPEN(M,K)=CPEN(M,K-1)*(PP*Q1-Q1+1) 00000161 C 00000162 C 3.HELIX TERMINATION 00000163 C 00000171 CPEN(M,6)=SH(6,JC(M7-2))*SH(7,JC(M7-1))*SH(8,JC(M7))*SH(9,JC(M7+1)00000172 1)*PC*SH2(JC(M7+2))*(SPARA(3,JC(M7-2),JC(M7+2))*ELP(JC(M7+1))* 00000173 2 SPARA(4,JC(M7-3),JC(M7+2))+1.)*.5 00000174 C INTRA-STRAND 00000175 C 00000176 CPEN(M,7)=SPARS(2,JC(M7-1),JC(M7+1))*SQRT(SPARS(1,JC(M7-1),JC(M7))00000177 1*SPARS(1,JC(M7),JC(M7+1))) 00000178 CPEN(M,17)=CPEN(M,7)**PGP 00000179 C 00000180 C HAIRPIN TURNS 00000181 C 00000182 I1=1 00000183 DO 57 K=1,MTN 00000184 I2=K+1+I1 00000185 P=SQRT(SPARS(1,JC(M7-1),JC(M7))*SPARS(1,JC(M7+K+1),JC(M7+K+2)))*SI00000186 1G(K+1) 00000187 K1=0 00000188 DO 58 I=I1,I2 00000189 L1=JC(M7+K1) 00000190 P=P*SI(I,L1) 00000191 L2=JC(M7+K1-1) 00000192 L3=JC(M7+K1-2) 00000193 K1=K1+1 00000194 IF(L1.EQ.LPRO) P=(1.+SIS1(L2,1)*QSI(I,1))*(1.+SIS1(L3,2)*QSI(I,2))00000195 1*P 00000196 58 CONTINUE 00000197 I1=I2+1 00000198 57 CPEN(M,7+K)=P 00000199 Q222=0. 00000200 DO 100 K=1,3 00000201 I=M-K 00000202 IF(I.LT.1.OR.I.GT.N333) GOTO 100 00000203 Q223=CPEN(I,10) 00000204 IF(Q222.LT.Q223.AND.I.LT.N333) Q222=Q223 00000205 Q223=CPEN(I,9) 00000206 IF(K.LT.3.AND.Q222.LT.Q223) Q222=Q223 00000207 100 CONTINUE 00000208 CPEN(M,37)=Q222*Q221 00000209 C 00000210 C STRAND(1-M) FREE ENERGY UNITS '-RT'. 00000211 C 00000213 DO 59 I=1,2 00000214 J=4-3*KEV+I*(2*KEV-1) 00000215 K=JC(M7) 00000216 P=.5*ALOG((CE(J,K)*CPEN(M,7))**2*SPEV(J,K)*SPEP(J,K)) 00000217 IF(M.GT.1) P=P+CPEN(M-1,I+14) 00000218 59 CPEN(M,I+14)=P 00000219 C 00000220 C R.M.S. FOR COIL (1-M) 00000221 Q1=0. 00000222 Q=1./(RAD(JA(M))+1.) 00000223 IF(M.GT.1) Q1=CPEN(M-1,14) 00000224 CPEN(M,14)=Q+Q1 00000225 52 CONTINUE 00000226 C 00000230 61 IF(KPROU2.LE.8) GOTO 70 00000231 PRINT 338 00000232 PRINT 339,(M,B(M),(CPEN(M,K),K=1,17),M,M=1,N1) 00000233 70 CONTINUE 00000234 DO 71 M=1,N1 00000235 71 CPEN(M,15)=(CPEN(M,15)+CPEN(M,16))*.5 00000236 338 FORMAT( /' CPEN, KOLS.1-17'/) 00000237 339 FORMAT(I4,A4,3PF6.2,0P5F5.2,F5.2,3PF6.2,3F5.2,0PF6.2,F5.2,F6.2, 00000238 *F7.2,F6.2,F6.2,I4) 00000239 C 00000241 8 FORMAT( /57H FREE ENERGY OF SECONDARY STRUCTURE SEGMENTS (IN (-R00000242 1T))/121H NN RES. N-END -HELIX 1-NN+ C-END TN.1 TN.2 TN.3 00000243 2 TN.4 STRAND 1-NN TURN HEL:START HEL:FINISH /) 00000244 9 FORMAT(I4,1X,A4,F7.1,3X,F7.1,2X,5F7.1,4X,F7.1,3F10.1,I7) 00000245 CPEN(1,16)=0. 00000246 DO 10 M=2,N1 00000247 10 CPEN(M,16)=CPEN(M-1,16)+ALOG(CPEN(M-1,5)) 00000248 IF(KPROU2.GT.0) PRINT 8 00000249 DO 12 M=1,N1 00000250 DO 13 K=1,8 00000251 13 EVSTR(K)=-25. 00000252 EVSTR(2)=CPEN(M,16) 00000253 EVSTR(8)=CPEN(M,15) 00000254 IF(M.EQ.N1) GOTO 11 00000255 EVSTR(1)=ALOG(CPEN(M+1,1)/CPEN(M,5)/CPEN(M+1,5)) 00000256 DO 14 K=4,7 00000257 14 EVSTR(K)=ALOG(CPEN(M,K+4)) 00000258 11 EVSTR(3)=ALOG(CPEN(M,6)+.000000000001) 00000259 IF(M.EQ.N1) EVSTR(3)=EVSTR(3)-2.8 00000260 IF(M.EQ.1) EVSTR(1)=EVSTR(1)-.7*(NNN-1)**2 00000261 CPEN(M,22)=EVSTR(1)-CPEN(M,16) 00000262 CPEN(M,16)=CPEN(M,16)+EVSTR(3) 00000263 IF(KPROU2.GT.0) PRINT 9,M,B(M),(EVSTR(K),K=1,8),CPEN(M,37) 00000264 *,CPEN(M,22),CPEN(M,16),M 00000265 12 CONTINUE 00000266 DO 15 L=1,20 00000267 15 SH(2,L)=SH(2,L)*SIG(1) 00000268 IF(KPROU1.GT.0.OR.KPROU2.GT.0) PRINT 310 00000269 RETURN 00000270 END 00000271 C **************************** 00000001 SUBROUTINE BR1(NL1,NL2,CPEN) 00000002 C **************************** 00000003 DIMENSION CPEN(NL1,NL2) 00000004 COMMON /CT/NZON 00000005 NZON=0 00000006 RETURN 00000007 END 00000008