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j@JtPW$%P>j@JtPW$%P> jJW %P>> jP]PuBU9C u]P]P@]Pu M9JE썃\]u90Ƌ@Jك]؋BػB؈ ٘ } ?Tut /P >j?BP%P(%P= j@J€ P%P$%P== jP]PuAE9KJ8~pǃ]E썃\]U9%J]~}9:~鍓]:~JػBHXH X JǂكBZlfs4كBrlJHْ8Tu؋Bٚ؋Jx~c /P> jJP%PM> jJlP%P2>> jP]Pu@ju4Px]P@J@@|]J8Et8Su 8/ P/P= j|]P%P= jJP%P= jJP%Pn= jJ P%PS=4= jP]Pu? ju4Px]P?h/$.= jJ%P< jJP%P< jJP%P<< jP]Pu8?/$< jJ%P<j< jP]Pu>@]>kju4Px]P>JHXHX/$6< j@]P%P<; jP]Px]Pq>/$; jJP%P;; jP]Px]P+>/$; jJP%Px;Y; jP]Pu=/$k; jJP%P6;; jP]Px]P=/$%; j4]P%P:: jP]Px]P`=0$: j8]P%P:: jP]Px]P=(0$: j<]P%Pm:N: jP]Px]P<>~U] @0PA: j]P%P:9 jP]Pu<D]>sJH8X~Yh] 1P7 jh]P%P7r7 jP]Px]P9ju4Px]P9e[^_]UWVS,[ǃOO@ٛ$O;;+B@@OE 8TuN !P3j 2PPP4 juPP43;E썃NU94~ f3;~ 2GEEf3$ل ؋V+Eل كZ+1ɋE ل E$.Gك^+fr݃+س.GɋE,E 8T P,j*P P PL, jV P P3,ju P P, j2GP P P+jf3P P P+ ju P P++ jPBGPu0e[^_]ÐUWVS[M}0E8^EEǃEfff@ǃE̽E?EEك)fv6ٓEٛE؍EE!Eك)0 EEEɍEE% ؋)E$سE؋)؋EE(ك)݃)ɋE,ǃEL=݃)سEɋE4ك)fw E4Ѓ[^_]UWVS [EU  08E荃pDu90n 0}싃 0EpDuO};uU;t#}7};uOU;u u  }99~ 0/+BtDE8 E8 |DPDPuuxDPK' Du Ue[^_]ÐUWVS[} uEEaC..+B;;aC/eC;aCH!‰mC/LiC }CqC;aCH!‰uC/LyC CeC;qC;iC;}C;yC;C;CǃCeC8~/qC8~/CC;hC;ZqCeC;u :AqCiC;t }C;u qCeCyC;t C;u eCiC8~/C;}C8~/C;yC8~/C;{C8~/C;SiC;yCt;Cu iC0}C;yCt;Cu }C eC>/CLC CqC:C;:;/qCLC CC9kC9]eCC;IC;;uC9/CC; ;eC/uCLC CC9C9eCC;C;yC9~i/CC;i;eC]C9~//CC;/;eC#qC>7/CLC CmC:C;:;/mCLC CC9C9sqCC;_C;QiC9~i/CC;#;qC}C9~//CC;;qCmC>+/CLC CuC:~}C;};:u/uCLC CmC; A;9uCC;%C;yC9~i/C;mCC;C9~//CC;;mCuC>/CLC CiC:~YC;C;:;}C9~//CC; ;uCiC9/CyC:~UC;;2C9~+/C;iCC;t}}C9~i/CyC:~IC;t?;2t;C9~'/C;}CtC;t E[^_]d @PPPP@PPP@P@P@@P@@P@P@P@PPP P`PPP P`PPP P`PPP P`PPPP P`PPP PPPP P`PPP PPPPP PP PPP PP`PPP PPP PP`PPP PPP PP`PPPP@P@P@P@P@P@P@P@P@P@P@@P@fP@P@P@P@P@)P@BP@P@]P@P@P@P@PPPPPPP P`PPP P`PPPP P`P`PPP PPP PPP --- EMIN --- /Vers 2.1; 01.10.2000/ emin_grd.crdemin_ind.crd --- read CRD_file --- ERR: READ INPUT_FILE /crd/ .. --- minimization ---emin.crd(' Number of bond restraints :',I8)(' Number of angle restraints :',I8)(' Number of torsion restraints :',I8)(' Number of chiralities :',I8)(' Number of planar groups :',I8)(' Number of VDW_contacts :',I8)(' H_bonds :',I8)ERROR: number of atoms < 2 ERR: OPEN INPUT_FILE /rst/ ERR: READ INPUT_FILE /rst/BONDANGLTORSCHIRPLAN ERR: OPEN INPUT_FILE /vdw/ ERR: READ INPUT_FILE /vdw/VDW HB ----- ('# ',A,1X,A5,1X,A2,' - ',A,1X,A5,1X,A2)('# ',A,1X,A5,1X,A2,' - ',A,1X,A5,1X,A2 ,' - ',A3,1X,A5,1X,A2)('# ',A,1X,A5,1X,A2,' - ',A,1X,A5,1X,A2 ,' - ',A3,1X,A5,1X,A2,' - ',A3,1X,A5,1X,A2)('# ',A,1X,A5,1X,A2)(' Function_E,Lap :',2G12.4)(I4,') Energy,,Energy_rms :',3G12.4)(I4,') Function,,F_rms :',3G12.4)(' ,Shift_rms,Shift_max :',3G12.4)(' N_atom :',I8)(' Number of bond restraints :',I12)(' bond energy :',G12.4)(' :',G12.4)(' bond_energy_rms :',G12.4)(' bond restraints :',G12.4)(' :',G12.4)(' bond_restraints_rms:',G12.4)(' restraints > 1sig :',I12)(' restraints > 3sig :',I12)(' restraints > 10sig :',I12)(' bond_rms :',F12.4)(' !B1-B2!_rms :',F12.4)(' angle energy :',G12.4)(' :',G12.4)(' angle_energy_rms :',G12.4)(' angle_rms :',F12.4)(' tors energy :',G12.4)(' :',G12.4)(' tors_energy_rms :',G12.4)(' rms :',F12.4)(' Number of chiralities :',I8)(' Number of planar groups :',I8)(' Number of VDW_contacts :',I8)(' VDW energy :',G12.4)(' :',G12.4)(' VDW_energy_rms :',G12.4)(' Number of H_bonds :',I8)(' HB energy :',G12.4)(' :',G12.4)(' HB_energy_rms :',G12.4)? ('#N,NR,E,,E_rms :',2I8,1X,3F12.3)('#Eb,Ea,Et,Ev,Eh:',1X,5F12.2)('#Nb,Na,Nt,Nv,Nh:',1X,7I8)('#,Sh_rms,Sh_max,L :',1X,4F12.5)(I4) ERR: OPEN OUTPUT_FILE /grd/ ERR: OPEN OUTPUT_FILE /ind/ERROR: number of atoms = 0 RESOL: bond_ener_rms: brms: bond_rms: Old weight: New weight:('initial Funtion,F_ener,F_dens :',3G12.4)('init F,Fe,Fd,w :',4G12.4)(' G2E,G2D,b,Le,Ld:',5G12.4)('--GRAD NsNgNf F,Fs,Fo:',3I4,3G12.4)(' Gold,S_old:',2G12.4)(' G,G2,L,a,g:',5G12.4)(' G2E,G2D,b,Le,Ld:',5G12.4)(I6,') Function,F_ener,F_dens:',3G12.4)(I2,') ng,nf,nb,nt,ns,s,sp:',5I4,2G12.4)(' Fned,Fp,Fs:',5G12.4)(' G,G2,G2p,a,g:',5G12.4)(' Df/Dx,Dg/Dx:',2G12.4)ERROR: no variables for torsion refinement now DSTEP: now DSTEP: step back now DSTEP : now Function:(' ,rms,max :',3G12.4) --- write CRD_file --- ERR: OPEN OUTPUT_FILE /crd/ .> --ENER_SRT---bond>>??? #<?o; #=A??????a ;A??@?@@ A????B@?$@?Xc⍀cP&XM⍀MP&X7⍀7Pz&X!⍀!P`&X ⍀ PF&X⍀P,&X⍀P&X⍀P%X⍀P%X⍀P%X⍀P%Xq⍀qP%X[⍀[Pv%XE⍀EP\%X/⍀/PB%X⍀P(%X⍀P%X⍀P$X⍀P$X⍀P$X⍀P$X⍀P$X⍀Pr$Xi⍀iPX$XS⍀SP>$X=⍀=P$$X'⍀'P $X⍀P#X⍀P#X⍀P#X⍀P#X⍀P#X⍀Pn#X⍀PT#Xw⍀wP:#Xa⍀aP #XK⍀KP#X5⍀5P"X⍀P"X ⍀ P"X⍀P"X⍀P"X⍀Pj"X⍀PP"X⍀P6"X⍀P"Xo⍀oP"XY⍀YP!XC⍀CP!X-⍀-P!X⍀P!X⍀P!X⍀Pf!X⍀PL!X⍀P2!X⍀P!X⍀P X}⍀}P Xg⍀gP XQ⍀QP X;⍀;P X%⍀%P| X⍀Pb F`z0Jd~4Nh8Rl"<Vp &@Zt*D^x κȺxbNH9* ڹƹ|nh[N@4.!ָܸɸyl]NB4.!ڷ̷zt^F@3&۶ζ¶xrdVPC4."Եεt\VI<- ޴شʴzm`RE8+!׳ѳóyocUG9+ ֲ|Dz|vg[|D<6|xpֱxϱtlFh=4!h ưjHj0jHj(j jy`jgja@jTjA0j;\j-Xj!TjPj jLj4j<j8jDjɯj@j<j`j0j4jdjG>3.(D!8 D8D8ޮӮͮ@Ʈ8@8H8pLd^ F5̭o\ K$@<:@/8)@ pLӬDtdys`mg\_0YL|;D˫td`\vpDc](ICx9 tߪȪXT Pzn1(("@H 8(<H(ԩ8Ω<l$<hr lf8W4F@/)ߨpҨ|¨}qTK?|8,.$' p0L 4|ާͧ,y|mg,]dS`?6||d`Ŧ $||$y md[\J D$;$  @8H8ܥbԥΥ8ic \ NH A 61+8 $   ؤӤͤ8 Ƥ   8 xp jd ] RMG8 @ 5- '! 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