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D !$ z0(%פ F$<E &&V뎥ߵPߦR ߿ߣߢpC!CߡA߸x'?'x8!U!&F 'Hߥߨ$xPK&,!"$ <@@%$  H%N$``% %(%`!%%%k1 @ `8%$$%JԠ@8!@$ $P!ԨI0!GԦF!Ԥi8!cԢb`!`$ $$ H @%x)O9 %p!% %8%1K`(%Ԫ(!$$%k` ȃ $ Ԯ$!!!(!mL+p!$'0(ph`XPH@8<$Bp!I"!$#l$$2߱p.%$$$!88%7$7l$ $%ߴ߳߱ ߲ % (%t$ $@ %@(%t$ $@&s&R&15&&&&߱p߰h߷`ߴP߶H߳@߲8߾0ߵ(߿X߼'a%$$$!88&R7$c7l$u $߱  % (%t$ $@ &15&&&&߱p!!%$$$!88&7l$B7$Q$B$߲߳ %@(%t$ $@ &s&Rq&&$&&߱p!!60020( I8 , F12.6 , 2 ( ' /' , I8 , 2X , A2 , 3F12.6 ) )60012( F16.9 , 4X , 3F13.9 , 4X , F16.9 )60011( / ' TRANSLATIONS WERE NOT CONSIDERED' )60010( / ' RMS =' , F16.6 , ' ; SUP =' , F16.6 / / ' Rotation axis :' , 3F13.9 , ' ; angle =' , F13.9 / / ' - translation rotation' , ' matrix + translation' / )65000( ' Mol. ' , I4 , ' :' , I6 , ' atoms ; ' , I6 , ' -' , I6 , ' ; ' , 80A1 )55000( 255 A1 )66000( ' IMOL1 , IMOL2 , IAT1 , IAT2 , LENGTH ,' , ' CUT-OFF DIST , TRANSL ? ' , $ )(,# CUT-OFF DIST TOO SMALL : K = KDS = -(1T3(, CUT-OFF DIST TOO SMALL : KDS = )(-T/(, DIMD TOO SMALL : KDS = !(%T'(, EIGENVECTOR PROBLEM : FLAG ='(*T,(, READ ERROR IMOL1/IMOL2 : $,)//(2T4(, WRITE ERROR : EERCO2 =!($T&(, Pair number,+ is rejected by SDM:(BTD,  /<#T&(, Entering SDM algorithm: ,,2 distances less or equal than :V([(e,g Substructure computed by SDM: , atoms,  ; JUMP :((<",Distance Atom1 Atom2(T P, /<!% +R1T3 <  < T$(,! TRANSLATIONS WERE NOT CONSIDEREDT)(, RMS =, ; SUP =%(+(5,7 Rotation axis : M, U ; angle = d(j(t,(v - translation rotation,' matrix + translation(T, Mol. , :,  atoms ; 5,: -B,G ; QPTTT ,' IMOL1 , IMOL2 , IAT1 , IAT2 , LENGTH ,,7 CUT-OFF DIST , TRANSL ? @UTW81003( / ' CUT-OFF DIST TOO SMALL : K = KDS =' , I12 / )81002( / ' CUT-OFF DIST TOO SMALL : KDS =' , I12 / )81001( / ' DIMD TOO SMALL : KDS =' , I12 / )80004( / ' EIGENVECTOR PROBLEM : FLAG =' , I2 / )69009( / ' READ ERROR IMOL1/IMOL2 : ' , I2 , '/' , I2 / )69001( / ' WRITE ERROR : EERCO2 =' , I2 / )60321( / ' Pair number' , I8 , ' is rejected by SDM:' / )60320( 2I8 , ' /' , I8 , F16.6 , 2X , 2I8 )60310( / ' Entering SDM algorithm:' , I12 , ' distances less or equal than :' , F8.3 / / ' Substructure computed by SDM:' , I12 , ' atoms' , ' ; JUMP :' , 2F16.6 // 34X , 'Distance Atom1 Atom2' / )60( / ' Ref. for the SDM algorithm:' , ' Comput. Chem. 1998,22[6],463-465' / ' Ref. for the RMS numerical algorithm in appendix of:' , ' J. Math. Phys. 1999,40[9],4587-4595' / ' Author email: petitjean@itodys.jussieu.fr' )(, Ref. for the SDM algorithm:,!& Comput. Chem. 1998,22[6],463-465(J,5L Ref. for the RMS numerical algorithm in appendix of:,$ J. Math. Phys. 1999,40[9],4587-4595(,* Author email: petitjean@itodys.jussieu.frT<,  FORMAT :,# CAS , HIN , MDL , ML2 , PDB ,, N BIO , ISU ? @`Tb600( 1X , A6 , ' FORMAT :' , ' CAS , HIN , MDL , ML2 , PDB ,' , ' BIO , ISU ? ' , $ )T500( A3 )<<, MOLEC FILE NAME ? @/T1600( 1X , A6 , 1X , A3 , ' MOLEC FILE NAME ? ' , $ )T 500( 255 A1 )<<, COORD FILE NAME ? @/T1610( 1X , A6 , 1X , A3 , ' COORD FILE NAME ? ' , $ )SEQUENTIALSEQUENTIALSEQUENTIALSEQUENTIAL80006( ' ERROR OPEN ' , A6 , ' FILE : ' , 100A1 ),  ERROR OPEN , FILE : )dT, < PT50010( F9.6 , 2X , I6 , 80A1 )50020( A2 , I6 , 3F16.6 , F16.3 , F16.6 , I6 )&T),! <PT60011( '!' , F9.6 , 2X , I6 , 80A1 )60021( '!' , A2 , I6 , 3F16.6 , F16.3 , F16.6 , I6 ),! $,T/ <PT60012( F9.6 , 2X , I6 , 80A1 )60022( A2 , I6 , 3F16.6 , F16.3 , F16.6 , I6 ) $,T/50000( 80 A1 )PT <T1000(1X)2000(I2,I6,255(3F16.6)) T [T50001(i8,i7,i6,2i3,3i2,91a1)P R T 50002(255(i2,i3))P@ R T 50003(576(i3,i1))$T 50004(12(3i3))xT 50005(60(2i3))P+ RT50006(43(i3,i2,i4,i3))PT 50000( 80 A1 )<  <<<!#(<69<AC<KM<UZT]60000( A4 , 1X,I6 , 2X,A3 , 1X,A3 , 1X,A1 , I4 , 4X,3F8.3 , 1X,F5.2 , 1X,F5.2 , 6X , 8A1 )25000( 255 A1 )T 51000( 18 A1 )T PT10000(80A1)_structure_structure_structure_csd_matching_status perfect match partial match not matched not possibleT 25000( 255 A1 )@MOL@ATO@BON100( '@MOLECULE' ),@MOLECULET200( 255 A1 )*T 300( I5,5I6 )T 400( 'SMALL' / 'NO_CHARGES' // ),SMALL( , NO_CHARGES((T500('@ATOM' ), @ATOMT<  <-2<8<=A<G KQ,X T\600( I7 , 1X , 8A1 , 3F10.4 , 1X , 5A1 , 4X , 1X , I1 , 1X , A10 , F7.4 , ' ' )700( '@BOND' ), @BONDT <T802( I6 , 2I5 , 1X , A2 )801( I6 , 2I5 , 1X , I1 ) <T,@SUBSTRUCTURE(,% 1  1,-? 1 PERM 0 **** **** 0 ROOT To900( '@SUBSTRUCTURE' / ' 1 ' , A10 , ' 1 PERM 0 **** **** 0 ROOT ' ), >,-,<(($,& MATRICE DE DIMENSION : B(FTH10000( ' >' , 130 ('-') , '<' / / ' MATRICE DE DIMENSION :' , I12 / )20000( 8 D16.6 )T (,  TRACE = , ; DETERMINANT LU = 2(C, E <V,Z DETERMINANT QR = rTy30000( / ' TRACE = ' ,D22.15, ' ; DETERMINANT LU = ' ,D22.15 , / ' ' , 22 X , ' DETERMINANT QR = ' ,D22.15 )(,  TRACE = , ; DETERMINANT = 2(9(C,E VALEURS PROPRES :([T]40000( / ' TRACE = ' ,D22.15, ' ; DETERMINANT = ' ,D22.15 / / ' VALEURS PROPRES :' / )50000( I12 , ' : ' , D22.15 ) ,  : T(, VECTEURS PROPRES :(T60000( / ' VECTEURS PROPRES :' / )70000( 8 D16.6 )T (,# PLUS GRAND ELEMENT DE A.U - U.D : -(3,#A PLUS GRAND ELEMENT DE UT.U - I : i(o({,} DETERMINANT DE U = ,  ; SYM = T80000( / ' PLUS GRAND ELEMENT DE A.U - U.D :' , D10.3 / , ' PLUS GRAND ELEMENT DE UT.U - I :' , D10.3 / , / ' DETERMINANT DE U = ' , D22.15 , ' ; SYM = ' , L1 )(  T 90000( / 12 I11 )(, DIAGNOSTIC FINAL : FLAG = $(((2,4 >,@-,G<TK99999( / ' DIAGNOSTIC FINAL : FLAG =' , I12 / / ' >' , 130 ('-') , '<' )        H HeLiBeB C N O F NeNaMgAlSiP S ClArK CaScTiV CrMnFeCoNiCuZnGaGeAsSeBrKrRbSrY ZrNbMoTcRuRhPdAgCdInSnSbTeI XeCsBaLaCePrNdPmSmEuGdTbDyHoErTmYbLuHfTaW ReOsIrPtAuHgTlPbBiPoAtRnFrRaAcThPaU NpPuAmCmBkCfEsFmMdNoLrSSNAME 01234567890123456789abcdef0123456789ABCDEF0123456789ABCDEFabcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ#x \ r0 o@ mN oo` n>p n= o o[ mF @ Y k "xPQU([8eefHz $8xtP<Xt  X"#HFGIOX\bhlHnz`}(@hH(`@PP 3 @@   ? .-eDEd -+  ,;/NnINPUT OUTPUTMDLCASHINML2PDBBIOISUCASINPUT OUTPUT INPUT OUTPUT CASOLD NEW INPUT OUTPUTINPUT OUTPUTCASCASCASHINMDLML2PDBBIOISUCASHINMDLML2PDBBIOISUCASHINMDLML2PDBBIOISU Pendend end!DAPBC! end  #END ENDMDL END ENDMDLHEADERATOM CA C N CA N CA C O HEADER ATOMEND endm mol atom sdta forcefield mm+sys 0mol 1 -* - oa000 lv * mt es sdtaendmol 1 data__text_text_textdata__text_text_text data__text_text_textdata__text_text_textloop_loop_ data_ . # .3.ar.1.1pl3222 ar-0.?@ -?@?@@@???@@???@@??           &  J    2    @ " V  4  R x@_ ?Q???ff`???Q?33@@  6 @$?@?@?@  =|׽<V>Ey0:>퍾:> PP 2G /xlv55/kudzu-apr12/root/usr/include/xlv55/kudzu-apr12/root/usr/include/sys/xlv55/kudzu-apr12/root/usr/include/xlv55/kudzu-apr12/root/usr/include/sys/xlv55/kudzu-apr12/root/usr/include/xlv55/kudzu-apr12/root/usr/include/syscrt1text.sregdef.hregdef.hsgidefs.hfpregdef.hasm.hasm.h!( wvz}}!}}~~^H /xlv55/kudzu-apr12/root/usr/include/xlv55/kudzu-apr12/root/usr/include/sys/xlv55/kudzu-apr12/root/usr/include/xlv55/kudzu-apr12/root/usr/include/sys/xlv55/kudzu-apr12/root/usr/include/xlv55/kudzu-apr12/root/usr/include/syscrt1tinit.sregdef.hregdef.hsgidefs.hfpregdef.hasm.hasm.h 3 /home/ptitjean/rootarms.fʋP"@,b6@,~~HM ~~yyi%)~=~joXa t t A z{FF48M3{z~}}m~-~-~m~,~H |Ix zav-~-~-~82 /home/ptitjean/rootmof.f*P  =u|zz   !L{h!q~sqq /(llll 5~[("||r)>hS?{B }=o} %^B{= ={{{9{{{,8V6 /home/ptitjean/rootlecmol.ffHbbb' bx9~ fx= t[x5 ~~t[x57  ~t\x5,}t[x5 p[x x|||       MKK?IK3UK'afKmKy~ ~~~5 4(. 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