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D `Xs D$D$&$,@ D `Xs @ )" X `Xs fy; )|" )" )H# 9 )|" @)" @)H# )u'X `Xs 1)Ѓ" i" EAX `Xs 1)ЍH" E9uE" E @);E" " 9| " " uy )tg" t^E>8 `Xs  @)E9u E" (E @);E " " " y " " " x" )É9~" x" )ȣ" u" " L# )| $[]U D$0D$,D$(D$$D$ D$D$D$D$KD$ D$D$$\ D$0D$,D$(D$$D$ D$D$D$D$D$ D$KD$$ D$ D$ D$rH$ D$ 6D$ D$pF$Ef @`Xs xh` `Xs 9~X8 `Xs xA8 `Xs c)8 `Xs )D$E$`Xs D$ ED$D$HE$L D$ fD$ ED$$- D$ D$ D$H$DEEkL $E}~P? $)L? $L$`" UUVS@}E0I@ `Xs ¡ H  D$T$D$ L$D$$O-W@ `Xs ‹$ V E$E)E T P X5 D$T$ED$ L$\$4$, )| L $m`Ys $KB))) u)))( (!ENE')E H D$D$p)ED$ T$L$$+p)') $蛍p)Eܡ( D$E܉$诋Ys xqE Zs D$$zXXs V \Xs Ed ~ ~8 t,]]D$ D$HD$$6 ~ ~% tEUs tE EE$)t,]]D$ D$6BD$$&6Ys lXs t!P Zs D$$X]]D$$ <8Zs *D$ D$cD$$HE( P D 8 5 D$T$L$ \$t$E$3E( P D 8 5 D$T$L$ \$t$E$3E( P D 8 5 D$T$L$ \$t$E$J3E( P D 8 5 D$T$L$ \$t$E$3EEԃ@[^]UWVSdXs E D$ ED$D$-E$  D$D$T$D$ D$ED$$HI Zs D$-D$$p Zs D$$  D$ D$D$^ID$D$dD$ D$dT$$ uhXs )  , D$ D$D$dID$D$KD$ D$T$ $  x D$ D$D$jID$D$KD$ D$iT$ $Ć   D$ D$D$uD$D$KD$ D$T$ $t  D$ D$D$D$D$KD$ D$T$ $$EMEgfffE)ȉEU‹E)ЉE E+)E)Ѝp(Ux EEkL¸\ D$ L$\$D$D$#t$ |$UT$$cE,)9E9@ D$<D$8D$4D$0D$,!D$(oID$$D$ (D$dD$D$D$D$ D$D$ $HHA D$<D$8D$4D$0D$,!D$(sID$$D$ (D$dD$D$@D$D$ D$D$ $VHhXs ))hXs )))\$D$|E$@ j )\$D$|E$|A L Ĝ[^_]UH D$0D$,D$(D$$D$ D$D$D$D$D$ D$D$$脒 D$ D$D$wI$ D$ D$D$I$EEkL $BE}~@ $AHA $AUHWs E}yEf@/) EEFEఉ +)D$$@/)}Ws ;E~D$2$@/)\EWs 9E| D$0D$,D$(D$$D$ D$D$D$D$D$ D$iD$$ D$ {D$D$@/)$2UST}E4JE)E P H D$D$hXs ED$ T$L$$!hXs ) hXs ))hXs )))\$D$|E$@ d)\$D$|E$|A F@ $?HA $?$ $@ )$|A )/)E/)Ws t+/)hXs Ws D$ T$L$$ఉ 6>/)hXs Ws D$D$D$ T$L$$ఉ .Zs /)Ws Ws Zs D$$ Zs D$$0 dXs 8Ws hXs Ws D$T$$ఉ Ws Xs t V D!\}u?d 8 D$T$ $)v+ $1;ELWs Ws Ws y Ws  Zs D$$0dXs ]]D$ D$ID$$*A D$<D$8D$4D$0D$,D$(JD$$D$ (D$D$D$D$D$ D$D$$BGEE}x3,)9E})Ws =Ws Eఉ Ws Ws EET[]UlXs )))P) u))))P)( Zs Zs ‰@ -EE;E~EEE D$ ED$D$-E$M  D$D$T$D$ D$ED$$HJP P Zs D$}D$$ P Zs Zs D$T$L$D$ D$ D$$aT P Zs D$$. P D$ D$D$D$D$PD$ D$dT$$` {( ¡)  dJ P D$ D$D$!D$D$D$ /D$dT$ $e{ J P D$ D$D$!D$D$D$ MD$dT$ $ {, J P D D$ D$D$JD$D$KD$ D$T$ $z P D$ D$D$D$D$KD$ D$sT$ $az P D$ D$D$!D$D$D$ kD$dT$ $z K< t ${ $|8 t ${ ${P)t ${ ${B D$<D$8D$4D$0PD$,!D$(KD$$D$ (D$D$ D$D$D$ D$D$P $=C D$<D$8D$4D$0D$,D$()KD$$D$ (D$D$*D$D$D$ D$D$P $<@C D$<D$8D$4D$0PD$,D$(2KD$$D$ (D$D$HD$D$D$ D$D$P $ED$$D$NL$D$PC$E}EP(Ӊ ED (Ӊ EE)\$T$ D$D$YLE$E}b~Us D$D$cLE$Us D$D$sLE$Us D$D$LE$ED$ D$D$$LREhE^s ffEE`s ffEEbs ffEEUMD$T$ L$D$LE$E}~ED$$ Zs t%ED$ D$D$$L#ED$ D$D$$LuXs t) t D$D$LE$cE$UVS@pXs   D$D$T$D$ D$D$$L|X X Zs D$-D$$X Zs D$$* X D$ D$D$D$D$2D$ D$dT$$ 5 X D$ D$D$LD$D$xD$ D$dT$ $5EE E dE E UP5X E` D$ (L$\$D$dD$D$ T$t$$ME}e@[^]UHpXs X D$0D$,D$(D$$D$ D$D$D$D$D$ D$D$$sCX D$ D$D$!$ڏEE` $NME}~$ @6 $36U P$d$LL]Ew0 Mu%Ew 0 E 0 Umole@cule@.cml@ D$PC$mE})ED$ D$,D$$M蝿ED$ D$&D$$8MzED$ D$*D$$`MWED$ D$D$$M4ED$ D$D$$MED$ D$D$$MED$ D$(D$$M˾E38 E)D$D$ME$賾Ed ;EED$$ @ED$ D$D$$MMED$ D$D$$M*ED$ D$D$$E: U#)\$D$NE$Ed ;EED$$ uED$ D$D$$N肽ED$ D$D$$0N_ED$ D$D$$D$D$j D$D$ lYD$oYD$q$qE$D$ D$j D$q$qD$KU(DYs D$PC$j Ej j u)*D$j D$rY$GDYs aj D$ D$ D$$YFE,D$E(D$E$D$E D$ED$ ED$E D$E$U(DYs t2EE Eʡj \$\$\$D$Y$dFU(DYs t2EE Eʡj \$\$\$D$Y$!FU(DYs t2EE Eʡj \$\$\$D$Y$EUDYs 9E uz'j D$ D$D$$YmE%j D$ D$D$$YFEEEEʡj \$\$\$D$Y$.EEj D$D$tX$EEhEEE܋EEE]EEE]EE E]EEGEEEEEE]EEE]EE E]EE$EE$]EM]]EEEEE ]EM]EE]EEEEE ]EM]EE]EE EE E ]EM]EE]E;Et#EEwUEԃ(EEE;EEE EEEEʋEE j ED$$\$\$\$ T$D$Y $BE(E؋(j D$D$Y$BEE;E|Сj D$$ OCEE;EU(DYs D$PC$j @j j u,*D$j D$rY$E¡*‹EE ]EZE¡*‹EEE;EE*D$ 4wD$D$$ -E#EME¡*EE;EUVS Ws up$ N3Ws Ws u**D$ D$'D$$`Z2BEE¡Ws E}~݋EWs Ws PED$E D$@D E$hWEPE=M]5 E@D ЃEH E}~E}f~EPE=M]5 EE ЃEŠR E}~E}~Ws PE [^]UEEDŽ@E}f~EEDŽ@E}ܿ~卅@D$@D$$Ws V]EE}E܋@gE HE܋@#)ɡ HE܋@#)ɡ HE܋@#)ɋU܉݀H #)ɋU܉݀H #)ɋU܉݀H #)͋E܃*\$4\$,\$$\$\$\$ D$D$Z$%0EPU܋MH E܋@ЃE]EME]E}~E}fy#)ݝ0EE$,܍0]*E\$D$Z$w/E]EuE܋@tcEEPU܋MŠR E܋@ЃE]EME]E}~E}ܿ~#)ݝ8EE$+܍8]*E\$D$Z$.EUd 8 D$T$ $T} tN^$Us _US4E$$ )([]EEU ¡@)@tH EPӉ U ¡@)H UU ¡@)@tI ETӉ U ¡@)H U@U ¡@)@tI EXӉ U ¡@)H U@U ¡@)@ tI E\Ӊ U ¡@)H U@ E$md 8 D$T$ $n]EEw E]EEEU ¡@)@;EE*D$D$[$+U ¡@)@tH EPӉ U ¡@)H UU ¡@)@tI ETӉ U ¡@)H U@U ¡@)@tI EXӉ U ¡@)H U@U ¡@)@ tI E\Ӊ U ¡@)H U@,Ӊ T 9 T ,Ӊ U$ jE$jD$E$4[]UiXʼn ǀ@eXʼn EDeUS,Ӊ EXEU¡@)@tH EPӉ U¡@)H U U¡@)@tI ETӉ U¡@)H U @U¡@)@tI EXӉ U¡@)H U @U¡@)@ tI E\Ӊ U¡@)H U @[]US$ )?$Xʼn @e*D$D$0[$r'EJP[]EDŽ4Xʼn E܋DeE,Ӊ EXEEE؉D$E$E$g Xʼn U܋E؃eE܃Eԡd 8 D$T$ $ Eԉ$nXʼn U؋M܉]*E\$ E؉D$D$9[$h&EEwE]U܋E؉4EU¡@)@;E EXʼn @e;E4*D$D$[$%E0Xʼn E܋DeEE܋4D$E$,EXʼn @e;E?,Ӊ T 9 T ,Ӊ X$ Xʼn @euXʼn De$ed 8 D$T$ $kAK,U$Us EU[]U8EEE EWs *E\$ D$D$X[$$E*ED$D$l[$$EMEUkUЋ Ɖ EUkUЋtʼn *L$D$ ED$D$w[$6$Ehʼn ;EEiT݀`ʼn *\$D$[$$E} MU(E4EUkUЋ Ɖ EUkUЋtʼn L$$-EEiThʼn ;E EiTlʼn | EiTpʼn ,Ӊ T 9 T ,Ӊ '$ 貯d 8 D$T$ $]3IS$Us 7SUSEXʼn @ea$ )UXʼn @e*D$D$0[$" EXʼn EDeEԋ,Ӊ EԃXEEqED$Eԉ$Eԉ$b Xʼn UEeEEd 8 D$T$ $8E$iEỦ¡@)@;EmEXʼn @e;E E, EEEDŽxE}~EXʼn @eE9MXʼn EDeDM@)X,Ӊ EDX‰@xED$a ;E~ Eġ| ;E} | EȃEXʼn @e;EC Eĉ| EȉWs [`ʼn []EUE؉D$$EXʼn @e~UE܉D$$EXʼn @e~UED$$cEaXʼn @e~UED$$5E#Xʼn @e~UED$$EXʼn @e~UED$$d 8 D$T$ $p$ HOME/.moldenrcHEADERHETATMREMARKCRYST1ATOM TITLE COMPNDdefaults used homo 3d contour xwindows HOMO 3D CONTOUR XWINDOWS MAPVALXYZ arc or input fileError in XYZ fileTinker input fileError in Tinker XYZ fileDEBURDMULTMOLPELPOCHPOESPCHDMACHISODENOVERATOM VALBONDBEFOMOLONLYMAXMVRMLPOVRAYMOGLVRML2.0Warning MAPPING only works with VRML2.0 and OpenGLVDWSLAPLPERSPECWRZMATXANGYANGZANGGENATGENEPDB fileChemx fileFDAT fileBIOSYM CAR/ARC fileSHELX file/SPF fileVASP fileMSI fileCIF file@M.W.SCHMIDTg a m e s sGaussian(R)part of the GaussianGaussian System* O R C A *Welcome to Q-ChemPROGRAM CPMDO R[Molden Format][Atoms]Gamess/Gaussian input fileVAMPMOPACAMPAC Version Mopac arc or input fileMopac outfileNo coordinates on File!Tinker/Ambfor xyz filemol fileGRO fileGamess fileMOLONLY is only valid with XWINDOWSGaussian fileCar-Parrinello MD (CPMD) fileReading CPMD Output file.Interface Developed at NEST - INFM laboratories.Molden FormatQchem fileOrca fileCOORDINATESused for orbitals/densityFINEPHASE3DGRIDSPACEAXISADDMOLMULTSTEPCONTend of esp charges calculationesp charges only for gamess and gaussian outputORIENT=/TRAJECTORYOpening file "" to read trajectory data...Can't find Trajectory file...Number of points exceeds maxpnt!Skipping last points !VIBEIGVEC" to read frequencies...Can't find Vibrational Eigenvectors .WARNING: composite optimisation/frequency jobThe frequency job should be a separate fileWith First line: Entering Gaussian Systemzmat.outClick on the backbone to activate ! reading file: Opening file: single point first point last point point PostScript Ready !Error Opening File !error opening fragment file !shelx.inscrystal95.inPOSCARpluton.spfmopac.datcpmd.inpmol.cifxxx Not a protein !Electrostatic Potential Done !No Electrostatic Potential !NO esp charges available from output !MPFIT keywrdCan not calculate El. Pot. !Wrote VRML fileCan not open Protein fileesp.xyzRead esp.xyzError reading esp.xyzClick on two atoms !Click on three atoms !Click on four atoms !45 degree rotation5 degree rotation1 degree rotationFrequencies --orientation:wrote file: WRBASRDBASelectrostatic potential at the atoms(nuclear repulsion excluded) Psi = Molpot Euclid 3D Contour Bonds Orient Overlap Atomic Space = Edge = Nodal Plane ?!Orbital Invalid Orbital Number !Normal DensitySpin DensityNo Laplacian for MopacLaplacian of the DensityCharge.Pot. with no chargesElectrostatic PotentialMolecular - spherical atomic density Molecular - oriented atomic density No Atomic Density available !Atomic Part Mol. - Atom. DensityOverlap DensityHighest Occupied MOLowest Unoccupied MO.);PM2;RO0;EP;FP;SP;PG;??333333 @{Gz? 3  !"#$%&')*+,-./012456789:;<=>?@ABCDEFGHIJ KLMNOPQRSTUVWXYZ[\]^_`abcdefghijklmnoqyz~1ZGU?+?{Gz?{GzYV@f@Molden4.6 (1996-2007) Dr. G.Schaftenaar, CMBIURL: http://www.cmbi.ru.nl/molden/molden.htmlG. Schaftenaar,J.H. Noordik,J.Comp.-Aided.Mol.Des.,14 (2000) 123Usage: molden [ options ... ] [file1 file2 ... ]where options include:-a no automatic cartesian -> zmat conversion-b use orbitals of first point on opt. runs-c 0.5 change depth of shading, range [0.0-1.0]-e DMAREL INPUT: Use est set of parameters-f PDB: build connectivity from cartesian coordinates-g PDB: always calculate Helix/Sheet information-geom XXXxYYY-xxx-yyy XXX and YYY are the size of the window xxx and yyy are the position of the window-h print commandline flags-hoff switch of hydrogen bonds-hdmin x mininum hydrogen bond distance (Ang)-hdmax x maximum hydrogen bond distance (Ang)-hamin x mininum hydrogen bond angle (Degrees)-hamax x maximum hydrogen bond angle (Degrees)-i opt fdat files: opt=1 standardise H-C, H-N opt=2 1 + standardise phenyl rings-j num maximum number of gifs to write-l dont display molden logo-n dont add hydrogens to PDB file-m turn off the beep sounds-o fname plotfilename (default=plot)-p 2.0 change perspective value (def: 13.0)-r fname read file with per line; atom color(1-15) VandeWaalsRadius, (- = skip) background color(1-15) palette red #CF54FD ... (14 colors)-s 4.0 scale amplitude of normal vibrations-t read ascii MOPAC93 Chem3D style-u With GAMESS-US optimisation output, molden generates a z-matrix, (def: read from output)-v print verbose information-w opt write all points of a movie to a file: opt specifies format; xyz(=1) zmat(=2,mopac) VRML2.0(=3)-x file read in file with spherical atomic densities-y 1.0 threshold for printing displacement vectors of normal modes to postscript file-z create high quality opengl coils-A Keep order of atoms when creating a Z-matrix-C Color postscript (default=mono, except PDB)-D opt DMA mode: 0 = atomic sites only (default) 1 = atomic+halfway-bond sites 2 = no shift of overlap dens. of conn. atoms-E DMAREL input: use coordinates from multipoles-G 0.6 Grid width colour coded ESP potential map-H GAMESS-US: do normal modes when HSSEND=.TRUE.-L display both neg. and pos. contour in space plot of the laplacian-1 use only the lower half of the cubic grid used for the space type plot-2 use only the upper half of the cubic grid-M MonoChrome postscript-P PDB: treat all input files as PDB files-R npts adjust the gridsize in points-S start with shade off-T treat all input files as TINKER xyz files-X use with XMOL cartesian format input-V fname VRML density filename-W Write VRML2.0 instead of VRML1.0-Z Map the Z-matrix file mapfile onto crystal mapfile contains Z-matrix followed by keyword MAP and per line an integer that maps a Z-matrix line onto a cartesian line-= Use gamess-us dialect of gaussian zmat writing (a,a2,a,i2,a,f6.3)delabackoglmodeoglbackpaleoldrnewrxxunrecognized atomDefaults for Atom: color= VandeWaalsRadius=BlackWhiteNot enough Colors, Need 14Color value out of range [1-15]Negative Van de Waals RadiusNew values: Error opening file Atom Color VandeWaalsRadius-----------------------------------Atom 0-15 or - value or - t1=t2=t3=t4=t5= unformattedold Invalid Filename !Error Opening File !  ****** Vectors ***********Alpha setBeta set ?0error only HETATM records are allowed BWrote file esp.xyz !Can not calculate charges !mxnat=iaton= No Helix found !No Beta found !No RNA/DNA backbone found !No Coil found !(a)(i3,1x,i3)(i3,a)(a,i1,a,i2,a,f3.1,a) 0CRYSTAL: spd/f/g not supported !0 1.099 0?@@HelixBetaRNA/DNACoilHETSecondary Structure calculatedincomplete residue  (a)(i4,4x,f15.8)(24x,f20.7)casscf options* Direct-scfCCP1 DFT MODULE cycle total electronic cycle total electronic cycle time tester energyterminating due to incomplete scf(37x,f15.10)(30x,f15.10)(a)(7x,i3)(3x,f22.15)(1x,i3)(6x,f22.15)03 programnuclear repulsion energy Cycle iter electronic-energy Cycle CYCLESCF DoneSCF DONE E=(80('*'))(' DATA PROVIDED BY INPUT FILE ')CUTERROR 0.0 <= CUT <= 1.0 PSIInvalid Orbital Number!SPINDENSHOMOLUMOINCOMPATIBLE KEY-WORDS !OCCUOCCAOCCB|=@333333?333333@(i3,a,f9.4)(/,'ELECTRON DENSITIES DUE TO', ' ATOMS ARE TO BE SUBTRACTED FROM DENSITY PLOT',/)(' DENSITY MATRIX USED BY MAP')(' COEFFICIENTS OF M.O. TO BE PLOTTED')(6f12.6)Calculating Density Matrixsto3g 3-21g 4-31g 6-31g 4-31g* 6-31g* dont use VALENCE with uhfdont use VALENCE with MOPACUse VALENCE ONLY with atoms up to ARGON----------------------------------------------Orbital Occupancies Alpha set Beta setBONDS WITH A M.O. IS NOT PLOTTABLEBONDS with UHF wavefunction using ROHF derived atomic densitiesINTERATOMIC OVERLAP DENSITY USEDATOMIC PART LOOKED AT ONLYBONDS: not standard basisset***** Atomic Density Matrix ***** (45x,i5)(a)(38x,i5)(11x,f16.8,f20.7)basiinf.mbiunknownformatted(A4,A3)(A8,A8)(i4,i10)(6f15.10)M.W.SCHMIDTg a m e s spart of the GaussianGaussian Systemtotal number of basis funccartesianm.o. irrep orbitalread in occupancieseigenvectorsgvb natural orbital norbs= nelecs= vectorsp-matrixATOM XXCHARGENORBS******************************************* (a6,3(f15.10,a2,a1))(a6,f15.10,a2,a1)(a6,2(f15.10,a2,a1))basis functionsvectors data string/ &d0/  ???oldformattedFILEGAUCUB=Keyword FILE not supplied !! does not exist !!!!!!!File  MAPFIL(6x,8(f15.7)) point - point - point - pointgradient of the energy- POINT atom(a)(12x,i4,18x,3(f12.6))(12x,i4,7x,3(f12.6))(23x,3(f15.9))Input orientation: Standard orientation: Z-MATRIX (ANGSTROMSZ-Matrix orientation:Type---Forces (Hartrees/Bohr)Item ValueItemYESGAUSSIAN: number of orbitals incorrect?@?@@@@?  #@@??@(i4)(i3)(43x,f18.10)(37x,f18.10)(38x,f16.10)(37x,f16.10)(33x,f18.10)(37x,f15.8)(28x,f18.10)(61x,f15.7)(21x,f14.8,15x,f14.8)optxyznuclear coordinates- pointpointlargest component of gradienttotal energyinformation on- POINT(a)calculation of energyONIOM: generatingONIOM:Externalsecond derivativesAM1MNDOMINDO3PM3CNDOINDOAMBERUFFDreidingMM2MM3 Energy=ONIOM: extrapolated energy =Counterpoise: corrected energy =E(RMP2)=EUMP2 =MCSCF convergedSCF Done:exceeded MAXPNT !MCSCF... Do an extra-E=MP2=Item ValueEnergy=Counterpoise: corrected energyItemYES(a)distributed multipole analysis modulesitetotal multipoles referred to originDMA: Premature End Of File !Input orientation: Standard orientation: No coordinates found ![GEOMETRIES]Z-MATRIX (ANGSTROMSZ-Matrix orientation:point Single point First point Last point CPMD output file333333@more than mxconn connections found  333333@.@{Gz?-Ϻ?(//'***** GRID POINT DENSITY/INTENSITY *****'//)(' MAXIMUM DENSITY/INTENSITY = ',f13.5)(' MINIMUM DENSITY/INTENSITY = ',f13.5)(/'ON A TOTAL OF ',i3,'*',i3,' POINTS')Calculation of Grid?j@|=?4@h㈵>(i3,1(1pe13.5))(i3,3(1pe13.5))(i3,6(1pe13.5))density and its gradient  ??h㈵>**(***)) () )(a)(14x,i2,4x,3(f10.4))(14x,a2,4x,3(f10.4))(14x,a2,14x,3(f10.4))(4x,i5,3(f8.4,1x))(4x,i5,3(f8.4,1x),5x,i5,2x,3(f8.4,1x))THE SYSTEM IS A SOLIDNUMBER OF POINTS IN PATHFIRST VARIABLE SECONDPOINTS ON REACTION COORDINATEINTRINSIC REACTION COORDINATEMOLECULE IN FORCE CALCULATIONREACTIONPOINTS IN PATHVARIABLE Cartesian Coordinates Tv ELECTROSTATIC POTENTIAL CHARGESNET ATOMIC CHARGES AND(a)(1x,3i8)(3i8)(1x,3f16.8)(1x,2i8)(1x,3f16.8,i8)(1x,f16.8) ExceededMax. No. of Orbitals ERROR reading .gpt file??F]kSU??z@ ?8E?{?^s!uCtCtCt_s_s_s_s_s ========== multipoles ==========***** site *****tag coordinates q()=dip(,qua(octa(================================ =() ,/-OCCU: orbital label1 exceeds label2 OCCU: orbital label > No. of Orbitals() ,/ORIENT: allowed atoms are O,F,S,CLerror in ORIENT directive?V瞯<-C6?@?CENTERCENTER: Atom Nr. > Nr. of Atoms !LINELINE: Atom Nr. > Nr. of Atoms !PLANECENTER/LINE and Plane EXCLUSIVE!PLANE: Atom nr. > number of atoms !ROTCenter/Line and Rot are EXCLUSIVEROT used before PLANE !ROT: atom used not used with Plane !LIFTEDGEEDZEDYEDXNPTSXNPTSYNPTSZExceeding maximum points !PHASEALIGN?{Gz?( =,('titleandlogo {')('labelcol')('2100 1700 m')('(',a,') show')('2100 1640 m')('2100 1580 m')('2100 1520 m')('2100 1460 m')('2100 1400 m')('/print { 0 0 moveto ', '4 0 (MOLDEN) ashow } def')('2200 1850 translate')('4.0 4.0 scale')('.95 -.05 0')('{setgray print -1.5 +1.5 translate } for')('1 setgray print')('} if')()('/#copies 1 def')('showpage')('39.00 753.00 translate')('-90.00 rotate')('1 setlinewidth')('2 setlinecap')('0.240000 0.240000 scale')('n')(a)(a,'*dC')(a,'*dF')(a,'*dA')(a,'*m1b')('%!PS-Adobe-2.0 EPSF-2.0')('%%Title: Molden')('%%For: Schaft')('%%Creator: Drs G Schaftenaar')('%%DocumentFonts: Courier')('%%Pages (atend)')('%%BoundingBox: 0 0 612 792')('%%EndComments')('%')('%###### User Preferences ############')('%---- SIZE AND ORIENTATION OF THE PLOT ---')('/size { 0.24 } def')('%---- These number can be negative -------')('/originx { 39.0 } def')('/originy { 753.0 } def')('/angle { -90.0 } def')('%For Portrait use')('%/originx { 40.0 } def')('%/originy { 240.0 } def')('%/angle { 0.0 } def')('%and BoundingBox: 25 255 535 765')('%---- COLORS FOR DENSITY CONTOURS -------')('/poscontour { 18 } def')('/negcontour { 19 } def')('%---- FILL COLORS OF DENSITY SPACE MODE -')('/posfill { 16 } def')('/negfill { 17 } def')('%---- COLOR OF UNIT CELL DEF. 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(1x,a)(10x,a)(7x,a)(21x,a)enter subroutine rdbasgATOMIC BASIS SETno ATOMIC BASIS SET found !molecular basis setno molecular basis set found ! ========TOTAL NU. spl(leave subroutine rdbasgERROR reading GAMESS Basis set! ư>pqqq q q q ]q (22x,f5.1,3(f12.7,3x),i5)molecular geometryatom atomic***** bqBQERROR reading molecular geometry!(11x,f16.8,16x,f14.4)(11x,f16.8,f20.7)alpha setmissing - alpha set - orbitals--beta setmissing - beta set - orbitals(10x,8f14.7)(2x,3f15.7,10x,a2)(20x,a2,8x,3f15.6)tag==========(a)(10x,i2)(i6,7x,i6,8x,f10.6)(i5,7x,i5,8x,f9.6)(1x,i3)(1x,i5)(1x,i3,21x,i4)(1x,i5,20x,i5)(9x,i5)(14x,i3)(26x,i3)(7x,f11.6)(11x,f11.6) ***********************DVwill use Cartesian coordinatesRestricted open shell SCF:Frequencies --Symmetry turned offIRC-IRC-IRCComputing MP2 derivativesCounterpoise: correctedONIOM: CutONIOM: savingCut/ error reading ONIOM: Cut atomsOniom boundary atoms:generating new system at layer 1high level on model systemno high level on model system found!primitive gaussiansno primitive gaussian found!Exceeding MaxNum of Orbitals!alpha electronsno alpha electrons found!One-electron integrals computed usingRelInt:NBsUse=Beta Molecular Orbital Coefficients-- Stationary point foundFirst standard orientation encountered usedfor density calculationsZ-MATRIX (ANGSTROMS AND DEGREES)Succesfully read coordinatesCoordinates of stationary point usedfound coordinates 2/11=1Succesfully read basis-setPseudopotential ParametersNo pseudoCharges from ESP fitno Stationary point found!error reading vectors: no high level on model system found for Stationary point!no vectors for high level on model system of stationary point: try molden -bno vectors for high level on model system of stationary point: use molden -bSuccesfully read vectorsSuccesfully read Gaussian outputError reading Gaussian output! direct(i5)npts(i5,3f13.6)(i5,3f12.6)(i5,4f13.6)(i5,4f12.6)(6E13.5)&endorigextentDensityMO coefficientsdimension greater than maximum ! npts1 npts2 npts3 maxdim r=px py pz cx cy cz v1=v2=Only rectangular grids supported ! ERROR: Only rectangular grids supported ONLY single orbital cube files are supported ! Not enough lines found cube file  @-C6??MbP?חA(10f8.3) non-existentSELECTIVEDIRECTCARTESIANOnly DIRECT; fractional coordinates  @-C6??MbP?(20(a2,1x))(f12.6)(3(f12.6,1x))(20(i3,1x))DirectWrote file: POSCAR(a2,1x,3(f12.6,a3))(a3,3(f12.6,a3))AM1 NOINTER XYZ 0 1 Tv Wrote file: mopac.datheader = npts1= npts2= npts3=ra=orgx,orgy,orgz error reading GRID file  @O/DSN6 map file:npts1 npts2 npts3 iex1,iex2,iex3 a b calpha beta gamma Dens Max= Dens Min=found omap file  ?S! @f@-C6?error reading file start find orientationsZ-Matrix orientation:Input orientation:Standard orientation:Z-MATRIX (ANGSTROMSnzm= nso= nio= nzo= ('Beta Orbital ',i4)('Orbital ',i4)(i5,4(f12.6))Molden generated cube file? gridfilegridfile non-existent number of read atoms incorrect cartesian coordinates read incorrect dimension greater than maximum ! npts1 npts2 maxdim   3dgridfileOnly Normal Density Can be Subtracted!3dgridfile non-existent npts3 NOT the same CENTER,LINE or EDGE used ! old px py pz cx cy cz edx,edy,edz iplat npts1,npts2,npts3 new px py pz found 3dgridfile  (a)(i5,3f13.6)(i5,3f12.6)(i5)(6E13.5)mapfile non-existent read error DensityMO coefficientsONLY single orbital cube files are supported ! npts1-3 np1-3 dimensions grid dont match first grids !   (a)(12x,a2,16x,3f8.3)HETATMATOMno ATOM/HETATM found !exceeded maximum atoms !Unclassified atom = (21x,i4,8x,i4)(22x,i4,7x,i4)(12x,a4,a1,a3,1x,a1,i4,a1,3x,3f8.3)(12x,a4,a1,a3,2x,i4,4x,3f8.3)HelixBetaRNA/DNACoilSHEETHELIXError reading HELIX/SHEET record !no ATOM/HETATM record found !ENDMDLHIPHIDHIEHIS*OT OXTOCTUNKTERHEMHAHBHM H FEFE NDPNP P HOHhohAlternate location(s) detected more than mxconn connections found  %  $ " ()*+.1#78:;!4B6A9@<>GORpjmghC?HS^adE=IPJKUZXY[\]_`bcefy}|qDFY X X   !    !  ? F o x      M  x   I     I I            ?JOR+,.ED"  !,+eX @I5P=/>@0C2F4G6Ls3v.+eX @^@33333s[@q= ףp?Q?)\(?^To many RESIDUES !incomplete residue  ASXAD1OD1AD2ND2GLXAE1OE1AE2NE2ND1CD2CE1ILECD CD1HD11HD1HD22HD1HD33HD1SERCYSHG1HG HHHDHEHGO**O* O H5MHM5H3THO31H4 H412H4 H42OT1OT2HN H HT DY (a)(21x,5f10.5)(16x,8f8.4)Looking for Molecular Orbital CoefficientsNLMOs in the AO basis:Natural Orbital CoefficientsMolecular Orbital Coefficientsno MO COEFFICIENTS found on GAUSSIAN outputfileNaturalNATURALNLMO AO EIGENVALUESD6d6F8f8G10g10D-2d-2F-2f-2G-2g-2ZZZZ ==============================================================================Changed order of G functions:zzzz,yzzz,yyzz,yyyz,yyyy,xzzz,xyzz,xyyz,xyyy,xxzz,xxyz,xxyy,xxxz,xxxy,xxxx ->xxxx,yyyy,zzzz,xxxy,xxxz,yyyx,yyyz,zzzx,zzzy,xxyy,xxzz,yyzz,xxyz,yyxz,zzxyerror in reading vectorsuse IOP(6/7=3) in gaussian inputfileuse IOP(6/7=1) in gaussian inputfileP $@(a)Premature end of file !(a)(17x,10f9.4)(15x,12f9.4)(17x,7f15.10)(15x,7f15.10) xxy======================================== Changed order of F functions: xxy,xxz,xyy,yyz,xzz,yzz -> xyy,xxy,xxz,xzz,yzz,yyzError while reading vectors @@(f9.4,a)(a,f9.4,a)(a,f9.4) p-part atomic density matrix before orientation 0.0000 0.0000 0.0000delta squared =alfa optimised =beta optimised =-------- rot-matrix ----------p-part molecular density matrixp-part oriented atomic density matrix $@?(a)(22x,f5.1,3(f12.7,3x))molecular geometryNo molecular geometry found !atom atomic***** rotfir: #atoms orientation prior != standardrotfir: mapping scheme doesnt workERROR in rotation to Standard Orientation!-C6?$@?$@?(a)(a)(a)V瞯>ۙ{eG?ư>(a)sitetotal multipoles referred to originq00 q10 q11cq11sq20 q21cq21sq22cq22sq30 q31cq31sq32cq32sq33cq33s|=@Ey??  r r r      incipient floating point error detected ! z-matrix cards is greater than the maximum !invalid beta angle type (z4) !reference made to an undefined center !multiple references to a center on the same card !negative bond length !angle alpha is outside the valid range of 0 to 180 !Dihedral is outside the valid range of 0 to 180 !Superimposed atoms !atoms , ?-C6? tessa: rotation axis = 0 vectorError calculating internal coordinate To many Distance Monitors-Ϻ?h㈵>gridfileunknownunformattedNormal Density written 3dgridfileOnly Normal Density Can be Written!3D Density written(a)====error in z-matrix !----error in classifying aminoacids& %   $ " !.1(4:(13(a3,1x))Chain Length = nr res hbond scnd phi psi , No Sulfur Bridges Found ! Sulfur Bridges FoundSURONMAPPEDLOCALGLOBALSwitching on Surface DrawingSUROFFSwitching off Surface Drawing()(Too long) ! Unrecognised Symbol(s) ignored !NOTALLCLEARAMINONUCLSURFCOL NEIGH=RODBAL-INCLCHAPOSPOLNEGAROALIHELBETRND*: NOT found!Chain Invalid Chain numberPRINT? ?333333??333333?@@`@ c('#VRML V2.0 utf8')NavigationInfo { type EXAMINE }Viewpoint { position -0.5 0 0.5 description MoldenVRML#Background {#skyColor [0 0.2 0.7,0 0.5 1,1 1 1 ]#skyAngle [ 1.309, 1.571 ]#groundColor [0.1 0.1 0,0.4 0.25 0.2,0.6 0.6 0.6]#groundAngle [1.309,1.571]}Transform {translation -0.5 0 -0.5rotation 0 0 1 3.1415927children [ scale translation 0.0 -0.5 children [ Shape { appearance Appearance { material Material { diffuseColor 1.0 0.0 1.0 } } geometry ElevationGrid { xDimension zDimension xSpacing zSpacing 1 solid FALSE height [ ] } ]} rotation 1 0 0 1.5708 children [ TRAN?c(' CONTOUR CONTOURVALUE'//)(4x,i3,15x,f13.5)(a)(a,'*m7b')('s')('0 setlinecap [4 7] 0 setdash')('n')('0 setgray')poscontour setcolnullcontour {} if.nc 3.ls 2 0.2SP3;anegcontour setcolc (a)('.pt ',a)('PU51,18;LB********* M O L D E N **********' ,a,';')('SL0.6;PU50,18;LB',a,a,';')('PU49,18;LB',a,a,';')('PU48,18;LB',a,a,';')(a,'*m1nO')(a,'*pa408,379Z')(a,'*lM O L D E N ',a)(a,'*l',a)(a,'*mO')(a,'*l',a,a).nc 1.to 3.ch 2.0.fo 1.td 270.0.m 1.47 1.0********* M O L D E N **********.m 1.42 1.0.m 1.37 1.0.ch 1.5.m 1.32 1.0SC0,36,0,18;SP1;DI0,-1;M O L D E N c(a)('.pt NUMBER OF CONTOURS =',i4,a)('.pt CONTOUR INTERVAL =',f13.6)('.pt CONTOUR VALUE')('PU46,18;LBNUMBER OF CONTOURS =',i4,a,';')('PU44,18;LBCONTOUR INTERVAL =',f13.6,a,';')('PU1.05,0.58;LB CONTOUR VALUE',a,';')(a,'*pa408,222Z')(a,'*lCONTOUR VALUE',a)('tabel {')(' 1 setlinewidth')('2150 1285 m')('( CONTOUR VALUE) show')('.m 1.05 ',f8.5)('.pt ',i3,1x,f13.5)('PU1.05,',f8.5,';')('LB',i3,1x,f13.5,a,';')(a,'*pa408,',i3,'Z')(a,'*l',i3,1x,f9.5,a)(a,i3,1x,f9.5)('2150 ',i4, ' m')('(',i3,10x,f13.5,') show')(i3,1x,f9.5)('.pt ............')('LB ............',a,';')(a,'*l ............',a)('( ............) show')('PU1.05,0.60;')('PD1.30,0.60;')('PD1.30,0.00;')('PD1.05,0.00;')('PD1.05,0.60;')(a,'*pa408,233,506,233,506,0,408,0,408,233Z')('n')('2100 1325 m')('2600 1325 l')('2600 125 l')('2100 125 l')('2100 1325 l')('s')('} if').m 1.25 1.0.m 1.15 1.0.ch 1.2.td 0.0.m 1.05 0.58SC0,1,0,1;DI;SL0;CONTOUR VALUE ............ ............m 1.05 0.60.d 1.30 0.60.d 1.30 0.00.d 1.05 0.00.d 1.05 0.60 c {Gz??Px@8@@@@_@Q??('.m ',f5.3,f6.3)('.to 5')('.sy 4')('.to 3')('.pt ',a2)('PU',f5.3,f6.3,';')('WG0.005,0,360;')('PU',f5.3,f6.3,';LB',a3,a,';')(' 0 setgray')('n ',i4,' ',i4,' 10 0 360 arc fill')(' 1 setgray')('n ',i4,' ',i4,' 17 0 360 arc fill')(i4,' ',i4,' m ( ',a,') show')('0 setgray')('0.5 setgray')('n')('s')?8@ @@@_@D@@a@c (a)('0.5 setgray')('14 setlinewidth')('1 setlinecap')('s')('0 setgray')('n')SP2; ?c@/col def dobond dobond2 ?@@(a)('s').nc 1SP1;?(a)(a,'*m1b')('s')('[] 0 setdash')(' 1 setlinewidth')('n').ls 1 0SP1;` c(//'ELECTR. DENSITY/INTENSITY AT ATOMS ', 'LYING IN THE PLANE OF THE PLOT'//)(' ATOM X Y Z VALUE')(//)?(a)(a,'*m7b')('s')('0 setlinecap [4 7] 0 setdash')('n')(' 3 setlinewidth')unknownformattedthis routine only handles 61 pointsContour Value = ] Progress Monitor [1-Space is Done !!poscontour setcol.nc 3.ls 2 0.2SP3;anegcontour setcolGenerating POVRAY fileGenerating VRML}object {molecule}Wrote file: Couldn open file:  ?c?-C6??To many grid points, adjusting !?-C6??(i5,1x,i5,1x,i1)(i3,1x,3(f12.6),1x,f12.6,1x,6(i5,1x))(i3,1x,3(f12.6),1x,i2,1x,6(i5,1x))(i3,1x,3(f12.6),1x,6(i5,1x))[Molden Format][SURFACE]Exceeding MaxNum of atoms !iatoms=natorg=iesp=Error reading surface file !line= (f7.1)(f7.4)(' 0.5 setgray')('n ',i4,' ',i4,' 10 0 360 arc fill')(' 0 setgray')(i4,' ',i4,' m ( ',a,') show')@?c@@@_@@@@@@@WARNING: exceding array limit in espotv(,)= @??:0yE>row.old.new colm.old colm.new ??@?@@ @@?LXz?w@NO@ҩ*@ bp@S @-“@@$@I@?jﴑ[?@error in genaosgenaos: nbasis.ne.norbserror in rys@@?ryspol n illegalryspol in fmtgenryspol nbasis.gt.100-q=x is neg. in rysrot-C6??|=h㈵>@@@@@ {Gz?333333@@@F@@@@@@@@(3f12.4)(i4)plmol bigger than mxconffffff??"@333333@L@ c@@0@???@0@??@?@?@?q= ףp?@@?mapfile. routine intzmtstart lead found ring n=parse new leadparse extended leadextend old lead make brand new leadring atomnot a ring atomconnected atomnot a connected atomnon bonded atomfound new lead , ilead=extend iselError in automatic cartesian -> z-matrix conversionNo. of atoms written not equal to total No. of selected atoms   "!%#'&*(-+0.3174;8?<A@GBLHRMS\Tintzmt: array to hold fake conn. fullintzmt: couldnt create fake connection B@f@?(f8.5)(f8.3)(f7.2)(f7.3)(a14)(a2)(a8,3x,f9.6)(i4,a3,i4)(a10,1x,f8.3)(a7,4x,f8.3)(i4,a4,i4) dih isel(1)=0The first atom must be at the H level only !isel(2)=0,1,isel(3)=0,2,isel(4)=0,3,,14, (i1)(i2)(i3)(i4) try lead without dummylead without dummytry lead with dummylead with dummy  f@V@?4C4Cscratchformatted(a)(a,f12.6)(a,i5)(a,i3)(a,i2)(i3,1x,i2)(i3,1x,i2,1x,i3,1x,i2)(i3,1x,i2,1x,i3,1x,i2,1x,i3,1x,i2)(i5)(a,a)(a,a,a)(a,i3,a,i3)(a,i3,i3,i3)(100(i3,1x))(a,i3,a)+ + SYMMETRYSYMMETRYscf done: FINAL HEAT OF FORMATION = time memory 2000000dumpfile ed3 1500restartsuper off nosymtitlecharge multiplicity zmat angstroms$ RunGauss:ambervariables=constantsendmapbasis pseudo ecpruntype ed3 1scftype configfzc to doc alp uoc superci 1 to 4newton 5 to 20hessian 5 9 13 17open 2 2open 1 1direct spin doubletspin tripletconflocal1 to endvectors enter 3 4enter 1 2enter 2enter 1(a5,1x,i1,1x,a6)(a4,2x,i5,1x,a4,1x,a3,1x,a1,i4,4x,3f8.3)(a6,i5,1x,a4,1x,i3,2x,i4,4x,3f8.3)(a2,1x,3(f12.6,1x),f9.6)(a2,1x,3(f12.6,1x),1x,a1)(a14,1x,3(f12.6,1x),1x,a1)(a2,1x,3(f12.6,1x),1x,a3)(a14,1x,3(f12.6,1x),1x,a3)HEADEROniomlevelsATOMHETATM unknownunformattedInvalid Filename ![MOLDENOGL]Succesfully wrote file: Error Opening File !ERROR mapping/reading XYZ file !mapping ERROR  (47x,i5)(38x,i5)(45x,i5)(1x,i3)(1x,i5)(3i8)(1x,3f16.8)NUMBER OF CARTESIAN GAUSSIAN BASISNUMBER OF BASIS FUNCTIONSbasis functionscartesianprimitive gaussians(f7.4) H1(a)(3f8.3)(i3)(2i4)[Molden Format]BIOSYMPBC No spacegroup matchendEND(1x,a8,14x,i3)error reading XDATCAR XDATCAR(i4)Energy:Refcode = Number of Atoms = Number of SAtoms = Centre of Symmetry = Number of connectivity integers = No. of formula units per cell = more than mxconn connections found Y@j@(dmainunknownformattedtnk.key(a,2f10.6)(a,f10.6)(a,a)(10x,3(f17.13,2x))(2(a4,1x),3(f17.13,4x),i3)(1x,2(a4,2x),f4.1,2x,f7.3)(1x,4(a4,2x),f6.3)(a,1x,i1)(5(a,1x),i2)(5(a,1x),i2,1x,a,1x,a,1x,i2)ENDSexceded max. # of sitesproblemNo multipole matchProblem with multipole axestotal charge =total fixed charge =TITLEMolden generated DMAREL inputDIMENSION 500000JOBT 500SCALE 0.9CHGCTHERMALCUTO RDMA PRIN BASI 1 PLUT 10012 MOLE 1 BOND 2 TORS 2 MINI 2 GEOM 1LATTBASICODALEVEL 4LEVEL 0LEVEL 10.00.0 0.0 0.0DUPLPOTESPECXXMOLE NFXP CUTM 10.0 NBUR 20NNCUMOLXZ LINEX PLANESTAR PLUTCONPVIDEO 100MAXI 300MAXD 0.5MAXT 0.5STARTSTOPWrote file: dmainaxes.defXTINKERTNK_ROOT/params/mm3dipoleintra.prmparameters Atom Error defining axesError defining local axes!Multipoles # cites != # atoms! ?HzG?)\(?@Hz>.333333@(@tvec  HYHPCANIOXPHWARNING Phosphor parameters are bogousSUCLNA ??(a4,2x,2(a2,4x,a4,4x))(1x,5(f14.8,2x))BUCKQ@(i5,2a5,i5,3f8.3,3f8.4)rdgro.GRO fileHelixBetaRNA/DNACoilWATERHOH SOL HEMFEFE O1 O O2 OXTH1 H H2 H3 Solvent.gro.topDidnt find topology file: Molden will generate connectivity $@.$@(f6.3)(i5,x,i5);[atomschargebondsff#include ffG43ffgmx2ffgmx.trra.trr.trr > gmxdump -f Running gmxdump to create ascii trajectory file.Didnt find binary trajectory file: aDidnt find ascii trajectory file: framestep=time= .edra.edr.edr > gmxdump -e Running gmxdump to create ascii energy file.Didnt find binary energy file: Didnt find ascii energy file: step:Total Energy :$@{}rdmol@MOLECULEMol2 filePROTEINBIOPOLYMERNUCLEIC_ACIDNO_CHARGES@ATOM@ ipdbon@HCAP HO3 dulpBACKBONEDICT<0>@@BONDfound bondsredcon@CRYSIN@SUBSTRUCTURE**** RESIDUEUnknown ResidueCleaned up dummy atomsalmost done? NO SpaceGroup Info(3(i6,1x))(3(i6,1x),a)(4(i6,1x))(i5,1x,a4,i5,a,a3)(i5,1x,a4,i5,a)(6(f10.4,1x),i3,1x,i1)Molden generated mol2SMALLUSER_CHARGES****@DICTPROTEIN PROTEINBACKBONE|DICT|DIRECTDICT WATER GRP ar RESIDUE 1 A GROUP 0 A **** 0 ROOT 1 RES1 1 *C@@?(a,f9.3) Cell Volume =  irit (100i3)nopr=irsits  ,-+(@(a,i2)(f5.3)LATT SYMM (@Unit Cell Parameters: a = b = c = alpha = beta = gamma = Space Group Number = Space Group Symbol =  No charges available=======================================Only pair-energy of atoms from different residuesExclude pair-energy of 1-2 neighbour atomsExclude pair-energy of 1-2,1-3 neighbour atomsExclude pair-energy of 1-2,1-3,1-4 neighbour atomsElectrostatic energy = Van der Waals energy = Total energy =  @@(f7.4)(f7.3)(i2,1x,3(f12.6,1x))No Cell Data !Molden generated Crystal95 inputCRYSTAL0 0 0RHFMULTISCFGUESSPATWrote file: crystal95.inMbP?V@{Gz?TITLe]E]WARNING: LATT 3 not supported, missing operators!SYMMSYMM X,Y,ZCELLSPGRSFACATOMatom(a,3(f7.4,1x),3(f7.2,1x))(a,i2,a)(a,a2,1x,3(f12.6,1x))(a2,1x,i2,3(f12.6,1x))TITL Molden generated SPF fileCELL TITL Molden generated SHELX inputCELL 0.0 SPGR ZERR 0.0 0.0 0.0 0.0 0.0 0.0SFAC UNIT ATOM HKLF 1Wrote file: pluton.spfWrote file: shelx.ins(a,i4)(a,f7.4)(a2,1x,a2,1x,3(f10.4,1x))data_Molden_symmetry_space_group_name_H-M _symmetry_Int_Tables_number _cell_length_a _cell_length_b _cell_length_c _cell_angle_alpha _cell_angle_beta _cell_angle_gamma loop__atom_site_label_atom_site_type_symbol_atom_site_fract_x_atom_site_fract_y_atom_site_fract_z#ENDWrote file: mol.cif -C6?OWA?@@(38x,3f8.3)(21x,3f8.3,9x,i3)(21x,a)(8x,a) 90.000 90.000 90.000 1molden generated cssr@@@@(a,3i5,3x,3f12.5)multipole @ Hz># MSIAtomDistanceMonitorHBondBondAnchorModelACLChargeXYZAtom1Atom2A3B3C3SpaceGroup(a,3f12.6,a)(a,a1,i3,a,a1,a)(a,a1,a,a1,a)(a,i4,a)(a,a1,a,a2,a1,a)(a,a1,i3,a,a2,a1,a)(a,f12.6,a)(a,i3,a)# MSI CERIUS2 DataModel File Version 3 9(1 Model (A I PeriodicType 100) (A D A3 ()) (A D B3 ( (A D C3 ( (A C SpaceGroup 1) (2 Sequence (A O SequenceList (3)) (A C Label NEWS (3 Subunit (A C SubId RES1 (A C Type /RES1 (A C Label ( Atom (A C ACL 0 (A F Charge (A D XYZ ( (A I Id ) Bond (A O Atom1 (A O Atom2 ) )data__symmetry_Int_Tables_number_cell_length_a_cell_length_b_cell_length_c_cell_angle_alpha_cell_angle_beta_cell_angle_gamma_Error line:  unknownunformatted = ףp=?subroutine hang: c without o ffffff@W@= ףp=?ffffff@A]W@KVFfW@f@@eYMbP?(a)[RIBBON] STRANDTOP[RIBBON] STRANDBOTTOM[RIBBON] HELIXOUT[RIBBON] HELIXIN[RIBBON] RNA[RIBBON] COILmesh {texture { STRANDTOP }texture { STRANDBOTTOM }texture { HELIXOUT }texture { HELIXIN }texture { RNA }texture { COIL }}-C6???@Q! @:0yE>?)\(?@smooth_triangle {-C6???:0yE>:0yE>?(3(f9.6,1x))(3(f12.6,1x))(2(a,3(f12.6,a)))<,>, >scratchformatted  ZMAT NOT parsed: Center  (3(f10.4,13x))(5f10.4)Frequencies -- Ramanp (a)(1a,i3,1a)(8x,3(2x,3f7.2))(23x,5f10.5)Frequencies -- Atom AN Xand normal coordinates: Error reading Norm. Coords. !(15x,8f11.2)(9f10.4)cartesians to normal modefrequencies ----p(15x,8f11.6)(23x,9f10.5)and normalised normal coordinates===========================(12x,10(4x,a4))ORIENTATION OF MOLECULE IN FORCEMASS-WEIGHTED COORDINATE ANALYSISRoot No.DESCRIPTION OF VIBRATIONSVIBRATION T-DIPOLE p [FREQ][FR-COORD]p[INT][FR-NORMvib).datfreqwrlmolden.ogl wrote file: 333333@Coordinates used in frequency calculation (au)=============Norm. Mode (au) (f10.4,2x,f10.4)fr.out.[AMBFOR]()VARIABLE FUNCTIONSECONDHEAT OF FORMATIONPOINT POTENTIALPOINT POTENTIALFEMTOSECONDSscf done: xxtv(a) ().?variVARIconsCONSend END zmatZMATxxGauss/Gamess: Missing Variable Name !Variable: endENDmapTwo map numbers are equal!!Not enough map numbers !!exceeded MAXPNT ![GEOMETRIES]h㈵>ERROR Zmat NOT parsed !!nz= mapfileopened file mapfileerror reading mapfilecould read mapfile. KINETIC POTENTIAL TOTALTIME Q P***** BEGIN IRCKINETICTIMEE= CARTESIAN COORDINATES ---****MASSxxCell points before atomsUnit cellThis is not an xyz or molden surface file !This is not a valid PDB file ! PThis is not an atom of docked molecule !(a)(a6,i5,1x,a4,1x,i3,2x,i4,4x,3f8.3)pose.HEADERHETATM Not atom of molecule 1Not atom of molecule 2(i3,i3,6x,i1,21x,a5)(i3,i3)(3f10.4,1x,a2,6x,i3)(3i3)(6x,i3)(9x,8(1x,i3,1x,i3))$$$$CorinaV2000V3000lpM CHG(i3,i3,a)(3f10.4,a1,a3,a)(3i3,a) -MOLDEN-Molden generated mol file 0 0 0 0 0 0 0 0999 V2000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0M ENDmolden.defOLDCONNSCCONNINCRNUMSURFPTDENDIPXDIPYDIPZAXIS-XAXIS-YAXIS-Z======================================charges from isodensity surfacesNumber of surface(s): Surface contour value(s): CHADD Reading non-atomic charge sites ***** No file MOLDEN.DEF present. Continue?MPFITARESP (i4,3f10.5,i4,a)(15x,'ATOM NO. TYPE CHARGE')(17x,i2,9x,a2,1x,f10.4)(12x,' X Y Z TOTAL')(8x,4f9.4)Charge of molecule = X THE TOTAL CHARGE IS: THE NUMBER OF POINTS IS: THE RMS DEVIATION IS (kcal/mol): THE RRMS DEVIATION IS: DIPOLE MOMENT EVALUATED FROM POINT CHARGES (debye) Gz@zero van der waals radius for atom too many neighbors: points requestedrestrain grid to pts /atomvector length of zero in connolto many points generated in connol reduce nsurf, scale, den, or scincr{Gz? @7@ _BStarting generation of surfaceto many points, surface incomplete !emin = emax = Surface generation completed !? @h㈵>ffffff?7@?('-----------------------------------')(' 1 esp < ',f10.5,' ',i5)(i2,' ',f10.5,' < esp < ', f10.5,' ',i5)(i2,' esp > ',f10.5,' ',i5)resp.inunknownformatted(a)(2i5)esp.in(17x,3E16.7)(1x,4E16.7)Molden generated aresp inputfile &cntrl nmol=1, ihfree=1 &end1.0SubtitleCould open fileesp.xyz(i5)(a2,1x,3(f12.6,1x),f9.6)Molden DMA esp fitted chargesMolden Mulliken chargesMolden esp fitted chargesWrote XYZ file esp.xyzCouldnt write XYZ file esp.xyz Incorrect line on unit : -Ϻ?neighbouring residues   @(a)(47x,i5)(38x,i5)subroutine rdgamuNUMBER OF BASIS FUNCTIONSNUMBER OF CARTESIAN GAUSSIAN BASISCARTESIAN GAUSSIANNUMBER OF ELECTRONSExceeding MaxNum of Orbitals!SCFTYP=UHFHESSIANSTATIONARY POINT LOCATION RUNHSSEND = TUse commandlineflag -H for normal modesEQUILIBRIUM GEOMETRY LOCATEDMCSCF NATURAL ORBITALS-MCHF- NATURAL ORBITALSMOLECULAR ORBITALSBETA SETUsing Density of stationary point EIGENVECTORSUsing Density of first pointMULLIKEN AND LOWDIN POPULATION ANALYSESMULLIKEN ATOMIC POPULATIONEDMISTON-RUEDENBERGLOCALIZED BY THE POPULATIONBOYS ORBITAL LOCALIZATION***** READING BOYS LOCALIZED ORBITALS *****THE BOYS LOCALIZED ORBITALS ARE***** READING Pipek-Mezey LOCALIZED ORBITALS *****POPULATION LOCALIZED ORBITALS ARE** READING Edmiston-Ruedenberg LOCALIZED ORBITALS**ENERGY LOCALIZED ORBITALSNATURAL ORBITALS IN ATOMICERROR reading GAMESS output file! XXY========================================Changed order of F functions: xxy,xxz,yyx,yyz,zzx,zzy ->xyy,xxy,xxz,xzz,yzz,yyzERROR reading vectors! ERROR reading Populations!COORDINATES OF ALL ATOMS ARE (ANGS)ATOM ATOMIC COORDINATES......ERROR reading molecular geometry!GRADIENT (HARTREE/BOHR)ALL ATOMSATOM ATOMICCURRENT FULLY SUBSTITUTED Z-MATRIXATOMICCURRENT FULLY--- NSERCH=FAILURE TO LOCATEENERGY=MAXIMUM GRADIENTMAXIMUM GRADIENT =RMS GRADIENT = ITER TOTAL ENERGY ITER EXFREQUENCY:REDUCEDIR pFORCE CONST.:REDUCED MASS:INTENSITY:Error reading Norm. Coords. !('#VRML V2.0 utf8')('#VRML V1.0 ascii')(i4)NavigationInfo { type EXAMINE }Viewpoint { position 0 0 description MoldenVRMLGroup { children [Transform { children [Separator { ]} ]},object {molecule}ffffff?@ @(' translation ',3f12.5)(' translation ',3f12.5) Shape { appearance Appearance { } geometry Text { string fontStyle FontStyle { size } Transform { } AsciiText { string  (' diffuseColor ',3f12.5)(' emissiveColor ',3f12.5)texture { color material Material {Material { } C(f12.5,' ',f12.5,' ',f12.5,',')('<',f12.5,',',f12.5,',',f12.5,'>, ', '<',f12.5,',',f12.5,',',f12.5,'>, ',f12.5)(' rotation ',4f12.5)(' rotation ',4f12.5)cylinder { geometry Cylinder { radius height top FALSE bottom FALSE Cylinder { parts SIDES radius height @+? ('sphere { ')('<',f12.5,',',f12.5,',',f12.5,'>, ',f12.5)(' }')(' geometry Sphere { radius ',f10.5,' }')(' Sphere { radius ',f10.5,' }') (i5,',',i5,',-1,') geometry IndexedLineSet { coord Coordinate { point [Coordinate3 { point []} coordIndex [IndexedLineSet { coordIndex [ ] @molden_connectAC?-Ϻ?+@scratchformatted('camera {')('}')(a14,a1,a3)(a15,3f8.4,a3)(' orbital ',i4)(' Contour Value: ',f12.5)(' Grid Size : ',f12.5)(3f12.5,a)(3f10.6,a)(3f7.3,a)(2(a,3(f10.6,a)))(3(i7,','),a)(a)location <0.0, 0.0, 3.0>look_at <0.0, 0.0, 0.0>angle 15light_source { <9, 9, 9> color rgb<1, 1, 1> }#declare MeshGold = texture {pigment { color rgb<0.96, 0.82, 0.65> }finish { ambient 0.4 diffuse 0.4 specular 0.9}#declare MeshRed = texture {pigment { color rgb<0.8, 0.2, 0.2> }finish { ambient 0.2 diffuse 0.6 specular 0.9}#declare MeshBlue = texture {pigment { color rgb<0.2, 0.2, 0.8> }#declare BSAMBI = 0.2;#declare BSDIFF = 0.8;#declare BSSPEC = 0.8;#declare color = texture { pigment { rgb< >}finish {ambient BSAMBI diffuse BSDIFF specular BSSPEC}# declare molecule = union { Viewpoint { position 0.0 0.0 1.0 description Background {skyColor [1.0 1.0 0.9,0.5 0.5 0.4,0.2 0.2 0.1]skyAngle [1.571,2.771]}PointLight { on TRUE location 0.0 0.5 0.5 radius 100.0 intensity 1.0 ambientIntensity 0.3 color 1.0 1.0 1.0 attenuation 1.0 0.0 0.0 }WorldInfo { title info Info { string Created by Molden Density Laplacian Molecular Difference Densitymesh { PROTO Surface [ field SFFloat aInt 0.0 field SFColor dCol 1.0 0.1 0.1 field SFColor sCol 0.8 0.8 0.8 field SFFloat shi 0.75 field SFFloat trans 0.0 field MFInt32 CIndex [ ] ] { Group { children [ DEF Trigger TouchSensor { } material DEF CT Material { ambientIntensity IS aInt diffuseColor IS dCol specularColor IS sCol shininess IS shi transparency IS trans } geometry IndexedFaceSet { coord Coordinate { point [ NormalBinding { value PER_VERTEX_INDEXED }Coordinate3 { point [ normalPerVertex TRUE normal Normal { vector [ colorPerVertex TRUE color Color { color [ Normal { vector [ Surface { aInt 0.0 dCol 1.0 1.0 0.0 sCol 0.9 0.8 0.8 shi 0.55 trans 0.5 aInt 0.7 dCol 0.15 0.15 1.0 sCol 0.8 0.8 0.8 shi 0.75 trans 0.6 CIndex [IndexedFaceSet { coordIndex [ dCol 1.0 0.1 0.1,smooth_triangle {<>, >>,-1, texture { MeshGold } texture { MeshBlue } texture { MeshRed } coordIndex IS CIndex } ]}DEF TTScript Script { eventIn SFTime touchTime eventOut SFFloat Trans field SFBool opaque TRUE url vrmlscript: function touchTime (timeVal) { if (opaque == true) { Trans = 0.4; opaque = false; } else { Trans = 0.0; opaque = true; } }ROUTE Trigger.touchTime TO TTScript.touchTimeROUTE TTScript.Trans TO CT.transparency Emax = Emin =  o@No Electrostatic Potential !DEF V0 Viewpoint { position 0 0 0 } Background {skyColor [0 0.2 0.7,0 0.5 1,1 1 1 ]skyAngle [ 1.309, 1.571 ]groundColor [0.1 0.1 0,0.4 0.25 0.2,0.6 0.6 0.6]groundAngle [1.309,1.571]}DEF ANIME Transform { DEF Sensor SphereSensor { }, DEF MOLDENS Switch { whichChoice 0 choice [ (f12.6,a)(f12.6) ]DEF MOLDEN_TIMER TimeSensor {cycleInterval 1 loop TRUE stopTime 1}DEF MOLDEN_TIMER TimeSensor { cycleInterval 10 }EXTERNPROTO SwitchInterpolator [eventIn SFFloat set_fractioneventIn SFVec3f hud_translationeventIn SFRotation hud_rotationeventOut SFInt32 value_changedeventOut SFTime touchTimeeventOut SFVec3f v0_positionfield MFFloat keyfield MFFloat keyValuefield MFFloat Energiesfield MFInt32 Windowfield SFVec3f vpnt] http://www.cmbi.kun.nl/~schaft/molden/wrl/animator.wrlDEF MOLDEN_ANIMATOR SwitchInterpolator { key [0,1] keyValue [0,] Energies [ Window [0,0] Window [2,1] vpnt 0 0 DEF P0 ProximitySensor{ center 0 0 0 size 100 100 100 }ROUTE Sensor.rotation_changed TO ANIME.set_rotationROUTE P0.position_changed TO MOLDEN_ANIMATOR.hud_translationROUTE P0.orientation_changed TO MOLDEN_ANIMATOR.hud_rotationROUTE MOLDEN_ANIMATOR.v0_position TO V0.set_positionROUTE MOLDEN_ANIMATOR.touchTime TO MOLDEN_TIMER.startTimeROUTE MOLDEN_TIMER.fraction_changed TO MOLDEN_ANIMATOR.set_fractionROUTE MOLDEN_ANIMATOR.value_changed TO MOLDENS.whichChoice  ambientColor 1.000 1.000 1.000 diffuseColor 1.000 1.000 0.000 specularColor 0.900 0.800 0.800 shininess 0.550 ambientColor 0.150 0.150 1.000 diffuseColor 0.150 0.150 1.000 specularColor 0.800 0.800 0.800 shininess 0.750 ambientColor 1.000 0.000 0.000 diffuseColor 1.000 0.100 0.100 transparency 0.55 ('location <',f12.5,',',f12.5,',',f12.5,'>')('look_at <',f12.5,',',f12.5,',',f12.5,'>')('right < -1.33, 0, 0>')('sky_sphere {')(' pigment {')(' gradient y')(' color_map {')(' [0 color rgb <1, 0, 0>]')(' [1 color rgb <0, 0, 1>]')(' }')(' scale 2')(' translate -1')(' }')('background { color <0.6, 0.6, 0.6> }')('light_source { <',f12.5,',',f12.5,',',f12.5,'>')(' color rgb<1, 1, 1> }')angle 45 C(6i4)(f10.6)(3f10.6)(5f10.6)(7f10.6)(9f10.6)(a)(24x,a)(14x,a2,a,f8.4)(a,f8.4)(17x,a)(a,4(f11.4,1x))(a,i4)(14x,a8,a,3f10.4) -exceded max. # of sites Mulliken Charges================Sum of Mulliken Charges: Dipole moment (Debye)======================= X Y Z ScalarNuclear Electronic Total stadard dma; all overlap density shifted to atomsDMA sites consist of atoms + points halfway bondsDMA sites consist of atoms + centers of gaussian products DMA Number of sites @ ??@@? @@8@?(2(a,i3,a,i3,a,f16.8))s(,) = t(??@-C6?? Dipole moment calculated from Wavefunction:Dipole moment calculated from partial charges:Dipole moment evaluated from Monopoles and Dipoles: unknownformattedclnjobrunjob('#!/bin/sh')('EOF')('#!/bin/csh')('#!/bin/csh -f')(f12.8)(a)PWD TA_ROOT QNT_ROOT TNK_ROOT GAMESS_ROOTg94root MOPAC_ROOT XTINKER AMBFOR Environment variable TA_ROOT not set !Environment variable QNT_ROOT not set !Environment variable TNK_ROOT not set !Environment variable GAMESS_ROOT not set !g92root g98root g03root Environment variable g92/g94/g98/g03root not set !Environment variable MOPAC_ROOT not set !Environment variable TNK_ROOT/XTINKER not set !/usr/local/bin/ molin.mol2molin.msf.xyz.in.com.dat.cssr.runrm molout.mol2. $TA_ROOT/lib/.profile$TA_ROOT/bin/sybyl << EOF > molout.logtailor set mol file_format mol2 | |set autosave offmol in M1 molin.mol2SETVAR TAILOR!MAXIMIN2!MINIMIZATION_METHOD POWELLSETVAR TAILOR!MAXIMIN2!TERMINATION_OPTION GRADIENTSETVAR TAILOR!MAXIMIN2!MIN_ENERGY_CHANGE 0.050SETVAR TAILOR!MAXIMIN2!RMS_GRADIENT 0.050SETVAR TAILOR!MAXIMIN2!RMS_DISPLACEMENT 0.001SETVAR TAILOR!MAXIMIN2!MAXIMUM_ITERATIONS 1000SETVAR TAILOR!FORCE_FIELD!PARAMETER_SET TriposSETVAR TAILOR!FORCE_FIELD!NON_BONDED_CUTOFF 8.0SETVAR TAILOR!FORCE_FIELD!DIELECTRIC_CONSTANT 1.0SETVAR TAILOR!FORCE_FIELD!DIELECTRIC_FUNCTION distanceSETVAR TAILOR!FORCE_FIELD!REVIEW_HS_AND_LPS DO_NOT_CHANGESETVAR TAILOR!MAXIMIN2!LIST_TERMS NOSETVAR TAILOR!FORCE_FIELD!ONE_FOUR_SCALING 1.0SETVAR TAILOR!FORCE_FIELD!HBOND_RAD_SCALING 0.7MAXIMIN2 M1 Electrostatics IGNORE_ELECTROSTATICS Interesting M1(*-(0)) Boundary_Conditions IGNORE_PBCS List DONE INTERACTIVEmol out M1 molout.mol2unalias mvunalias rmsource /compchem/1/msi/quanta96/.setquantamkdir qnt$$cd qnt$$cat < quanta.scrmole init molin.msfcharm initcharm writ psfcharm set mini nstep 1000charm do minimsf save overendcp $HYD_LIB/default.cst .cstmv ../molin.msf .chmod u+rwx .cstquanta -n -i quanta.scr -l quanta >& /dev/nullmv molin.msf ..mv quanta.log ..cd ..rm -rf qnt$$.bck ) mv if ( -e .xyz_*rm .cssr_*.[0-9]*.arc*rm clnjobsetenv AMBER ambersetenv CHARMM charmmif ( -f $TNK_ROOT/params/amber99.prm ) setenv AMBER amber99if ( -f $TNK_ROOT/params/charmm27.prm ) setenv CHARMM charmm27.keycat < parameters $TNK_ROOT/params/mm3torsion 5 2 3 6 0.000 +1 8.000 -2 0.000 +3torsion 2 3 6 24 0.000 +1 0.500 -2 0.000 +3angle 1 3 77 0.850 123.500 123.500 0.000angle 1 3 78 0.850 123.500 123.500 0.000angle 5 1 75 0.820 110.000 108.900 108.700opbend 3 77 0.650opbend 3 78 0.650parameters $TNK_ROOT/params/$CHARMMparameters $TNK_ROOT/params/$AMBERparameters $TNK_ROOT/params/amoebapro.prmsave-cyclemaxiter cat < tnk.key > rm tnk.keycat <>writeout 1.log <& $TNK_ROOT/bin/minimize $TNK_ROOT/bin/optimize $TNK_ROOT/bin/newton $TNK_ROOT/bin/dynamic 10000$TNK_ROOT/bin/xxtalmins c $XTINKER/bin/xxtalmins c <>& $TNK_ROOT/bin/archive 1 1000 .arc.[0-9]* > cat source $g94root/g94/bsd/g94.loging94 subg94 source $g98root/g98/bsd/g98.loging98 subg98 source $g03root/g03/bsd/g03.loging03 subg03 source $g92root/g92/bsd/g92.loging92 subg92 cd >& /dev/null/bin/mopac.csh chmod u+x chmod u+x runjob chmod u+x clnjob .qsub -eo -q ambfor molout.mol2 molin.msf .xyz_2.cssr_2_opt.xyzToo many ParametersIncomplete ConvergenceMECHANICError opening file ! (i4)(i5).tmp4routine rdmsf END atom types:REALASTRREA3INT4INT2BONDCONNECT ORDER SYMMCELLError reading MSF (a5,6(f9.3),i2,i6,3x,a7)kull QUANTAR3.3Molden generated MSF END NEWSRES1 RES1BVALUE REALCONNECT BONDORDER SYMMCELL  (i5,1x,a2,1x,3(f12.6),1x,i6,1x,8(i5,1x)) molden generated tinker .xyz (charmm param.) molden generated tinker .xyz (amber param.) molden generated tinker .xyz (amoeba param.) molden generated tinker .xyz (mm3 param.)  (i6,2x,a3,1x,3(f9.3),1x,i4,1x,8(i6,1x))(i6,2x,a3,1x,3(f9.3),1x,i3,1x,f6.3,1x,8(i6,1x))[AMBFOR] molden generated ambfor .xyz  (a)(i3,1x,3(f12.6),1x,i2,1x,8i5)(i3,1x,i2,1x,3(f12.6),1x,i2,1x,8i5)(i2,1x,3(f12.6),1x,3(f12.6))[MOLECULE] UNSCALED SPACEFILL CONN HIGH[MOLECULE] UNSCALED SPACEFILL CONN[MOLECULE] UNSCALED CONN HIGH[MOLECULE] UNSCALED CONN[MOLECULE] UNSCALED GRPCOL SPACEFILL CONN HIGH[MOLECULE] UNSCALED GRPCOL SPACEFILL CONN[MOLECULE] UNSCALED GRPCOL CONN HIGH[MOLECULE] UNSCALED GRPCOL CONN}molecule[LINES][COL STRANDTOP] 1.0 0.0 1.0[COL STRANDBOTTOM] 1.0 0.0 1.0[COL HELIXOUT] 0.0 1.0 0.0[COL HELIXIN] 0.6 0.6 0.6[COL RNA] 0.5 1.0 0.5[COL COIL] 1.0 1.0 1.0#declare STRANDTOP = texture {pigment { color rgb<0.0, 0.0, 1.0> }finish { ambient 0.4 diffuse 0.4 specular 0.9}#declare STRANDBOTTOM = texture {pigment { color rgb<1.0, 0.0, 1.0> }#declare HELIXOUT = texture {pigment { color rgb<0.0, 1.0, 0.0> }#declare HELIXIN = texture {pigment { color rgb<0.6, 0.6, 0.6> }#declare RNA = texture {pigment { color rgb<0.5, 1.0, 0.5> }#declare COIL = texture {pigment { color rgb<1.0, 1.0, 1.0> }?3Ey? no mm3 type for this atom subroutine gettnkeminxxlpSODsodCALcalmgfeznh1hnclbrERROR: Hz>subroutine rdmolf[Title]NO Title card found[Cell]No Cell card foundMOLF: Cell data read[Atoms]ATOMS card foundAngsAUNo ATOMS card found[string expectedExceeded max. number of atomsinteger expectedreal expectedMOLF: Atoms data read[PSEUDO]PSEUDO card found[STO]No STO card foundError reading Basis set[5D[5D][5D7F][5D10F][7F][9G]STO card foundexpected a real numberMOLF: AO data readAO basis larger than parameter[MO]No MO card foundMO card foundSymEneSpinN of MO larger than parameterOccupMOLF: MO data read[SCFCONV]No SCFCONV card foundSCFCONV card foundscf-firstscf-last[GEOCONV]No GEOCONV card foundGEOCONV card foundenergymax-frms-fmax-srms-s[GEOMETRIES]No GEOMETRIES card foundGEOMETRIES card foundZMAT[FORCES]No FORCES card foundFORCES card found[FREQ]No FREQ card foundFREQ card found ?(a)(a2,1x,i5,1x,i2,3(1x,f12.6))(a2,1x,i5,1x,i3)(5(i5,1x),2(f10.4,1x))(a,f10.4)(a,f10.6)(a,i4,a,i4)(f14.6)(a,i4)(f10.4)(f10.4,1x,f10.4)(a2,1x,3(f12.6,1x))(a,i5)(3(f12.6,1x))[Molden Format][Atoms] Angs[GTO] Ene= Spin= Alpha Occup= Spin= Betascf-first THROUGH scf-last max-forcerms-forcemax-steprms-step[GEOMETRIES] ZMAT[GEOMETRIES] XYZ[FORCES] COORDpoint [INT][FR-COORD][FR-NORM-COORD]vibration -[TITL[MOLEmolecule  error search mf error searchd mf  error rewind mf r(i4)(6(1x,f12.6))(3(1x,f12.6))COORDpoint|=|=>@old(A8)(i4,i10)(6f15.10)norbs=icharge=error opening file (' DENSITY MATRIX USED BY MAP')n=K=Orienting ***** Atomic Density Matrix ***** (a)subroutine rdcpmdNUMBER OF STATES:NUMBER OF ELECTRONSExceeding MaxNum of Orbitals!MOLECULAR DYNAMICSGEOMETRY OPTIMIZATIONVIBRATIONAL ANALYSISPROPERTIESWAVEFUNCTION OPTIMIZATIONReading just Geometry!END OF GEOMETRY OPTIMIZATIONERROR reading CPMD output file!(A)********* ATOMS ***************** Error determining atomic number!CPMD: ERROR reading molecular geometry!ATOM COORDINATES GRADIENTS GEOMETRY STEP NR. ETOT=GNMAX=GNORM= ETOT DETOT NFI GEMAXODIIS|Reached maximum number of iterations! GEOMETRY STEP NR.(A,I6)PURIFICATION OF DYNAMICAL MATRIXNumber of vibrational frequencies read: Error reading CPMD frequencies!>>>>>>> NEW SETError reading Norm. Coords. in MOLVIB!NFI EKINC TEMPP EKS ECLASSIC Error reading molecular dynamics data!NEW(a/)(A/)(1x,3(f7.4,4x),3(f7.2,4x))(i4)(2x,3f12.6,i10)No Cell Data !_Pseudopotential KLEINMAN-BYLANDER # Car-Parrinello Molecular Dynamics Input File. &CPMD MOLECULAR DYNAMICS QUENCH BO MAXSTEP 10 EMASS 280. SCALED MASSES TIMESTEP 6. ISOLATED MOLECULE&END&SYSTEM SYMMETRY 0 CELL CHARGE 0 CUTOFF 60&DFT FUNCTIONAL BLYP NEWCODE&ATOMS* H LMAX=P LMAX=SWrote file: cpmd.inp(2A)CPMD interface can, at the moment, work only with P1 point group!CELL DIMENSION:cpmdcell: error reading cell parameter.no parameters for element increase parameter mxeat in subroutine valdis(a)(f10.5)(a,f10.3)EEM charges Sum of EEM charges = -close  ?MbP?array to hold ligand atoms full st{|}updating interacting residues3@ Interactionlist array to small, keeping only closest residues-@ etot backb sidech self , ?@333333?.@@ @?@d2= dfi= iptp= iltp=twodfi = twodfib  not a pmf ligand atom uvwx{Gz?{Gz??|=@-C6??(11x,i8,11x,i8)$rem$END SP OPTFREQPRINT_ORBITALSTRUEGENERAL_BASISbeta electronsno electrons line found!basis functionsno basis functions found!andExceeding MaxNum of Orbitals!Final Beta MO CoefficientsSuccesfully read basis-setSuccesfully read vectorsSuccesfully read QChem outputError reading QChem output!(a)$COMMENTWELCOME TO Q-CHEMmolecule  Standard Nuclear Orientationipnt=lpnt=Optimization Cycle:coordinates Cartesian Gradientforces Final Alpha MO EigenvaluesFinal Beta MO EigenvaluesEnergy isCnvgd?Cycle EnergyFrequency:pX Y ZError reading Norm. Coords. !* Single Point Calculation ** Geometry Optimization Run *SingleGeometryORCA NUMERICAL FREQUENCIESSuccesfully read Orca outputError reading Orca output!(a)* O R C A *molecule  ipnt= lpnt=OPTIMIZATION CYCLECARTESIAN COORDINATES (ANGSTROEM)coordinates INTERNAL COORDINATES (ANGSTROEM)CARTESIAN GRADIENTINTERNALforces Total Energy :Geometry convergenceSCF ITERATIONSerror in z-matrix !VIBRATIONAL FREQUENCIESIR SPECTRUM:p(11x,6f11.6)NORMAL MODES Error reading Norm. Coords. !!!!!!!!!!!! This executable has NO MPFIT !!!!!!This executable has NO MPFIT To Select: Hold mouse button down while dragging the cursorTo DeSelect: Hold mouse button down while dragging the cursoralphabetaReadWriteGaussianVaspJaguarGRIDatomatom+numberForceF.Typeatom+chargePDBsymbolResidueTrue Electrost. Pot.Multipole DerivedCharges DerivedWrite SurfaceRead SurfaceSurface OFFESP chargesDMA El.Pot.ChargesMull.ChargesRead ESP ChargesEEM chargesGasteigerDipole On/OffSolv. Acc. SurfElec. Dens. MapEEM NPAEEM MullEEM PESPEEM ESFFReplace GridSubtractVan der WaalsIsoDensity (Slow)Excl. All HydrogensExcl. H except H-bond(Re)calculate H-bondH-bond parametersMonoColorInclude DummiesExclude DummiesVRML1.0VRML2.0PovrayOpenGLNormalColor MappedXYZMol2MSFTinkerTinker QM/MMXYZ fileMol2 fileTinker .xyzOptimise with SybylOptimise with QuantaOptimise with TinkerZ-Mat GamessZ-Mat GaussianZ-Mat MOPACPDBCSSRMSIMolden FormatmolCMLAMBFORWrite with HydrogensWrite without HWrite Displayed Res. OnlyBackground ModeBackGround ColorDef. BackGroundAtom ColorsColor EditorReset ColorsShade DepthSolid ColorGradient ColorNormal DensitySpin DensityBall & StickSpace FillingAlign 2 moleculesInteractive DockingRead from PDB filePick Molcule on ScreenMOLDENMoldenSubmit Gamess-UK JobSubmit Gaussian JobSubmit Mopac JobSingle PointGeometry OptimisationCart. Geom. OptimisationTransition StateFrequency (Numerical)Frequency (Analytical)SDCIPolarisabilityHyperPolarisabilityMagnetisabilityRaman IntensitiesIR IntensitiesLocalised OrbitalsFrequencyGeometry Opt. & Frequency OptOpt=TSFreqOpt=Z-matrixOpt=(TS,Z-matrix)1SCFEFTSFORCE LETFORCERHFDirect RHFUHFGVB nMP2Direct MP2MP3CASSCFHFROHFMP4QCISDLSDABHandHBHandHLYPBecke 3 LYPAM1dreidingAmberPM3MNDOMINDO3CASSCF(4,6)SVWNBecke3LYPSTO-3G3-21G4-31G6-31G6-31G*6-31G**MINI1MINI4MIDI1MIDI4DZTZVTZVPECPMINECPDZECPTZVECPTZVP6-31g6-31+G*LANL2DZSingletDoubletTripletQuartetQuintetSextetSeptetOctetNo extra keysMolden G94/98Molden G92extra keys-3-2-10123Dont Save EDsed3ed2ed2 + ed3Restart HFRestart CASSCFRestart MCSCFRestart CIRestart MRDCIRestart FULLCI-t ed3-t ed2-t ed2 -t ed3-r hf-r casscf-r mcscf-r ci-r mrdci-r fullciMoleculeMol+CellPacked-Cell 1Packed-Cell 2Packed-1+SurfPacked-2+SurfMultiple-CellsMultiple-CellsAMultiple-CellsBMultiple-CellsCMultiple-CellsABMultiple-CellsACMultiple-CellsBCCell Rot On/OffEdit Cell ParametersDelete Sel. AtomsMove Sel. AtomsSuperCellOptimise xtinkerWrite DMARELWrite CRYSTAL95Write SHELXWrite VASPwrite PLUTONwrite MOPAC Tvwrite CPMDwrite CIFChargesMultipolesA B C ALPHABETA GAMMASpaceGroupNumberSpaceGroupNameABC-CH3-CH=CH2-HC=O-COOH-NH2-OH-CHCH-CycloHexane-Phenyl-Cl-Br-I-OCH3-SH-NO2CH4Period. ChainAmino AcidSequenceACEFORNMENH2TranslationScrew Axis45678910GLYALASERCYSTHRILEVALMETASPASNLEULYSGLUGLNPROARGHISPHETYRTRPASXGLXHYPGTU1MA5MCOMC1MG2MGM2G7MGOMGYGI+UH2U5MUPSUSVMDNLKEQPRHFYW?AddDeleteInsertReplaceCenterContactsCalculate ChargesDelete MoleculeAdd to SurfaceSwitch OnSwitch OffCap ResidueRotamerFit RotamerBest RotamerChange Rot. Libr.Add to Flex. Resid.Rotamer1Rotamer2Rotamer3Rotamer4Rotamer5Rotamer6Rotamer7Rotamer8Rotamer9Rotamer10Rotamer11Rotamer12Rotamer13Rotamer14Rotamer15Rotamer16Rotamer17Rotamer18Rotamer19Rotamer20Rotamer21Rotamer22Rotamer23Rotamer24Rotamer25Rotamer26Rotamer27Rotamer28Rotamer29Rotamer30Rotamer31Rotamer32Rotamer33Rotamer34Rotamer35Rotamer36Rotamer37Rotamer38Rotamer39Rotamer40Rotamer41Rotamer42Rotamer43Rotamer44Rotamer45Rotamer46Rotamer47Rotamer48Rotamer49Rotamer50Rotamer51Rotamer52Rotamer53Rotamer54Rotamer55Rotamer56Rotamer57Rotamer58Rotamer59Rotamer60Rotamer61Rotamer62Rotamer63Rotamer64Rotamer65Rotamer66Rotamer67Rotamer68Rotamer69Rotamer70Rotamer71Rotamer72Rotamer73Rotamer74Rotamer75Rotamer76Rotamer77Rotamer78Rotamer79Rotamer80Rotamer81RichardsonDunbrack No Force FieldTinker MM3Tinker CharmmTinker AmberTink AmoebaPROSybylQuanta CharmmAmber/GAFFPMFGromacsGromacs2Gromos96Alpha-HelixBetaTurnminimizeoptimizenewtondynamicXtinkerambforAtom ColorVDW radiusDisplay radiusESP VDW radiusRed < Yellow Green Light Blue Blue > Molden GridfileGaussian CubeElement string. To change element type new element and hit Enter/ReturnPreviously defined atoms used to define bondlength, bondangle and dihedral of current atom To edit: Click with 1st mouse button to activate, type previously defined atom number and hit Enter/Return 4th field can be ignoredBondlength between current atom and atom specified in first connectivity field. To edit: Click with 1st mouse button to activate, type new bondlength and hit Enter/Return Click with 2nd mouse button for actions with this variableBondangle between current atom and atoms specified in first two connectivity fields. To edit: Click with 1st mouse button to activate, type new bondangle and hit Enter/Return Click with 2nd mouse button for actions with this variableDihedral angle between current atom and atoms specified in first three connectivity fields. To edit: Click with 1st mouse button to activate, type new angle and hit Enter/Return Click with 2nd mouse button for actions with this variableconstantvariablemarkunmarkanimatelink-link%f%#9.3f%#8.3fBqHeLiBeONeNaMgAlSiClArCaScTiCrMnFeCoNiCuZnGaGeAsSeBrKrRbSrZrNbMoTcRuRhPdAgCdInSnSbTeXeCsBaLaCePrNdPmSmEuGdTbDyHoErTmYbLuHfTaReOsIrPtAuHgTlPbBiPoAtRnFrRaAcThPaNpPuAmCmBkCfXLorentzianInfra RedRaman O A B CWM_DELETE_WINDOWWM_PROTOCOLSX error code %s CreateWindow in CreateWindow out @-DT! @f@;E/cygdrive/Couldnt Fork moldenoglMolden cant handle DOS files very well. Convert file to Unix format ?ButtonPress -80-80Molden Orbital Select Nr. Eigenvalue OccupationPostcript is not supported vor this drawing modeFilename ? Go to Mol. Mode to view this Use the Surface icon to save the surfaceVRML Filename ? Contour Value ? Command Line ? Are you sure to quit? Step ? Cut (0.0 > cut <= 1.0) ? MotionNotify ButtonRelease Expose ConfigureNotify KeyPress XYZ file ? %d Atoms to goWrong type for this atom.../.oglThe ADD file is only functional for file types: - Mol2, PDB and XYZ filesThis will take a whileSurface Filename ? Omap/DSN6 Filename ? Supply the name of the XYZ file containing the structure to align to the current molecule. - Use the standard rotation, translation and zoom in/out. - Use the Esc to switch between rotation of part or the whole structure - Use the Tab to enter the select mode; select 3 couples of atoms to align A couple= atom structure1 (red), atom structure2 (white)To you want to overlay the centers of the two molecules ? Click Cancel if you want to keep the original coordinatesSupply the name of the PDB file containing the ligand to align to the current molecule. - Use the standard rotation, translation and zoom in/out. Cntrl+mouse = Zoom / Z-translation, Shift+mouse = X/Y-translation Cntrl+Shift+mouse = Z-rotation - Use the Esc to switch between rotation of part or the whole structure - Use the arrow keys in addition to the mouse for rotation - Use the Keypad keys in addition to the mouse for translation Translation X-axis: KP_4, KP_6 Translation Y-axis: KP_8, KP_2 Translation Z-axis: KP_1, KP_3 Rotation Z-axis: KP_7, KP_9 - DONT FORGET to switch on the NUMLOCK key when using the Keypad keys - Use the Coarse icon (between the arrow buttons) to change the step/angle increment PDB file ? Select a ligand Molecule on screen by clicking one of its atoms - Use the standard rotation, translation and zoom in/out. Cntrl+mouse = Zoom / Z-translation, Shift+mouse = X/Y-translation Cntrl+Shift+mouse = Z-rotation - Use the Esc to switch between rotation of part or the whole structure - Use the arrow keys in addition to the mouse for rotation - Use the Keypad keys in addition to the mouse for translation Translation X-axis: KP_4, KP_6 Translation Y-axis: KP_8, KP_2 Translation Z-axis: KP_1, KP_3 Rotation Z-axis: KP_7, KP_9 - DONT FORGET to switch on the NUMLOCK key when using the Keypad keys - Use the Coarse icon (between the arrow buttons) to change the step/angle increment - Use the standard rotation, translation and zoom in/out. - Use the Esc to switch between rotation of part or the whole structureDisplay residue(s) ? Maximum H-bond distance (Angs.) ? Directory: Use the Skull Icon to quit MoldenMolden: cannot connect to X server %s StarNet-*-fixed-medium-r-semicondensed-*-13-*-*-*-*-*-*-*Molden: cannot create pixmap -130+80-10-10Molden Query Box-400-400Molden File Select-0+0Zmatrix EditorSubwindowUpdate DirectoryClose-20-80Molden CalculateMonitorUpdate distance on screen with each new structureClear Mon/Contclear distance monitors, closest contactsContactshow closest contacts of selected atomclose the windowConnect/DISconnect(dis)connect atoms measured distanceERROR in Command= %df@Ag W, / H lz*f}Rm~\K8'H%%%%!=%%%%%%%%%%%%%ݓ%%%%%%%%%%+QQ?STLVWfhil9ssGtt'y3ATvT9zz-}Q}}}}<~Qrole>xtcJc$X_A^m?`{~ R RQBlack#FF1010goldenrod1GreenAquamarine#80FFFFGoldLightBlueGreyMagentaLime GreenWheatOrange#0000E0ChocolateWhite#000000#FF9F09#00FF00#7FFFD4#FFBF00#84C1D6#9B9B9B#FF00FF#10B010#EFCA8C#FF7A00#B83806#FFFFFF$@Xwin: color %s not in database #729FFF#C4D7FF#3E578C#A59F80#DAD7CA#5B5746#FFC494#CC9D76#8C6C51#F74F41#FCB0AA#802921#FFE69C#916D00#5F985F#B6D0B6#314F31#56B2F7#B8DFFC#2F6288?%s%03d.gifDirKey in KeyChk in neighcolPromptBox in PromptBox out qboxstr: strmax longer than allowed ApplyCancelNot ImplementedTaskMethodBasis SetChargeSpinRestartshortSubmitKeywrd titleTitle testJob Name Queue Name Job Time edtestED Name Extra print keys for MoldenDumpfile ControlDirect ModeOpt. Z-matrixWrite XYZPickUp HessianONIOMBatchWARNING: inconsistent multiplicity and charge for H levelWARNING: inconsistent multiplicity and charge for M levelWARNING: inconsistent multiplicity and chargem  ~%s/%s#P %s/%s %s#P ONIOM(%s:%s) %s#P ONIOM(%s:%s:%s) %s%s %s %s CHARGE=%s T=24.0H NOINTER +%s %s %s T=24.0H NOINTER +%s %s CHARGE=%s T=24.0H NOINTER +%s %s T=24.0H NOINTER +# %s/%s %s# ONIOM(%s:%s) %s# ONIOM(%s:%s:%s) %s# GFINPUT IOP(6/7=3) 6D 10F %s# GFINPUT IOP(6/7=1) 6D 10F %s# %s$GAMESS_ROOT/utilities/rungamess %s -n %s %s$GAMESS_ROOT/utilities/rungamess %s$GAMESS_ROOT/utilities/rungamess %s -n %s %s -nqs -q %s$GAMESS_ROOT/utilities/rungamess %s -nqs -q %s%4d %11.6f%4d %3.2lf%4d %11.6f %3.2lf%4d %11.6f %sUnable to create hlfgrey bitmap butje in butje out CreatewinC in Molden ControlOrbitalSelect orbital to display For open shell: select alpha or beta orbitalsHomoHighest Occupied Molecular Orbital is displayedLumoLowest Unoccupied Molecular Orbital is displayedDensityDisplay electron densityLaplac.Display Laplacian of electron densityBondsDisplay Difference Density: Molecular minus AtomicUse oriented atomic density in calculation of Difference Density: Molecular minus AtomicAtomicDisplay Difference Density: Molecular minus Atomic Only contributions where AO1,AO2 are on the same atomOverlapDisplay Difference Density: Molecular minus Atomic Only overlap contributions only: AO1,AO2 not on the same atomElec. PotCalculate Electrostatic PotentialPlotPlanecommands that define the plotplane for euclid plots and the grid size (also for space plots)Maxi/Minishow the maxima and minima for euclid plotsPostscriptwrite a postcript file of current plotMol. Modeswitch back to the molecular modeEuclid2D contour plot of orbital/density in a plane3D3D plot of orbital/density in a plane3D-X3D plot of orbital/density in a plane: Xwindows renderingSpaceiso-surface of orbital/density calculated in a 3D gridVRMLwrite a Virtual Reality Modeling Language representation of the current plotSRFconvert space plot so it can be displayed in molecular modeIncr. Scaleincrease the heigth of the 3D plot.Decr. Scaledecrease the heigth of the 3D plot.toggle contours on/off in the 3D plot.toggle molecule on/off in the 3D plot.Stepfunction value increment between consequtive contour lines Cutcontours above cutoff are not shownWrite Gridwrite 2D/3D grid as gridfile/3dgrifileRead Gridread 2D/3D grid as gridfile/3dgrifileRd/Wr Cuberead/write Gaussian cube file (3D grid)Quitexit moldenCreatewinC out CreatewinMC in FirstWhen multiple structures available: MD trajectory, Geometry optimisation etc. Go to the first structureNextWhen multiple structures available: MD trajectory, Geometry optimisation etc. Go to the next structurePrevWhen multiple structures available: MD trajectory, Geometry optimisation etc. Go to the previous structureMovieWhen multiple structures available: MD trajectory, Geometry optimisation etc. Display all structures as a movieMultiple outputs available in Molden format file Click two select outputSet Minimum time between Movie framesToggle between stick and Solid drawing modesColor by Atom or Substructure (residue)Apply depth shadingToggle Perspective or Orthographic projectionSwitch All Atom vs Backbone Atoms Only Only for Protein Structures In Solid mode, backbone is drawn in cartoon styleTranslate structure along Z-axis. Alternative: Ctrl+left mouse button+dragOutDens. ModeSwitch to Density/Orbital modeRead new structure from fileWrite current structure to fileZMAT EditorEdit internal coordinates of structure Edit Phi,Psi,Chi (Proteins Only) Animate internal coordinates Submit Gaussian/Gamess/Mopac jobsPostScriptAuthApply force field Optimise with Amber/GAFF/Tinker Set atom properties: StickColor, Residue, ChargeFotopicture of each screen update. stick mode: GIF, solid: RGBPaletteChange/Set Colors Element Properties Set Depth ShadingCellDisplay/Create/Edit Crystal StructuresOriginClick on an atom to set new originSurfaceCreate Surfaces, Calculate Charges, Multipoles,DipoleVirtual Reality Modeling Language, Povray, OpenGl helper program(Re)Calculate Hydrogen Bonds, Set Parameters Hydrogen Bonds, (Un)Display HydrogensAlignAlign two molecules, Interactive DockingExit MoldenDistanceCalculate interatomic distance Click on two atomsAngleCalculate angle Click on three atomsDihedralCalculate dihedral angle Click on four atomsSCF conv.Self Consistent Field convergence Gamess/Gaussian/Molf OnlyGeom. conv.Geometry convergence, for multiple structures combined with Energy/Step/Force info<Translate structure along X-axis. Alternative: Shift+left mouse button+drag>^Translate structure along Y-axis. Alternative: Shift+left mouse button+dragvIn old style rotation Set rotation increment: Small,Medium or LargeToggle: default rotation style/ old style rotationCreatewinMC out RedrawwinC in Plot Function:Miscellaneous:Plot Mode:3D subcommands:Contour subcomm.Space subcomm.Basisset Differ.Status line:OrientFillContoursRedrawwinC out RedrawwinMC in Select Point:Draw Mode:Zoom:Add to BackBone:SulfurBondH-bondsFrequecies:Norm. ModeRender Forces:ForcesCalculate :Convergence:SolidStickColorShadePerspect.LabelBackBoneRedrawwinMC out The following commands are available:Plane = (atom1,atom2,atom3) 3 atoms define the plotplane Rot = (atom1,atom2,nnn.nn) rotate this plane n.nn degrees around the axis from atom1 and atom2, which must be one of the atoms used with plane Center = atom1 coordinates of atom1 define plane center Center = (n.nn,n.nn,n.nn) specify coordinates for plane center Line = atom1 vector; plane center - atom1 taken as the outvector of the plotplane Line = (n.nn,n.nn,n.nn) specify the outvector of the plotplane Edge = n.nn specify the size of the plotplane Lift = n.nn translate the center of the plotplane along the outvector of the plane Where atom[1-n] is an integer indicating the atoms number in the list align center graph = center molecule phase toggle the phase (sign) of the plot nptsx = n number of points in the x-direction nptsy = n number of points in the y-direction nptsz = n number of points in the z-direction edx = n.nn size of the plotplane in the x-direction edy = n.nn size of the plotplane in the y-direction edz = n.nn size of the plotplane in the z-direction all [amino | nucl] [col] display all residues clear [surf] clear all displayed residues ala [col] [surf] display all alanines Valid strings are: gly ala ser cys thr ile val met asp asn leu lys glu gln pro arg his phe tyr trp pos [col] [surf] positively charged residues: lys arg his neg [col] [surf] negatively charged residues: asp glu cha [col] [surf] charged residues: pos + neg pol [col] [surf] polar residues: cha + ser thr asn gln aro [col] [surf] aromatic aminoacids: phe + tyr + trp ali [col] [surf] display all aliphatic aminoacids: gly + ala + val + leu + ile + pro (aikknx) [col] [surf] display all aminoacids specified by one letter code pattern (max. 20 residues) hel [rod | ball] [incl] [col] helix [display type] [+backbone] bet [rod | ball] [incl] [col] beta sheet [display type] [+backbone] All previous symbols can be combined, and negated by the use of: not 20-30[:ChainNr] [col] [surf] display residues number 20 through 31 20-30[:ChainNr] [hel|bet|rnd] set secondary structure of res. 20 to 30 neigh[=r] [surf] display all neighbours at distance r Angssuron [mapped [local|global]] surface drawing mode ON, [map potential] suroff switches off surface drawing mode all surf all currently displayed atoms as surface [col] color select,if omitted def. per amin.a FilesDirectories-100+100Author-10+10SCF ConvergenceMolden Frequency Select Nr. Frequency (cm-1)1.0Scale Factor ? Scale amplitude atomic movementsSpectrumPeak enveloppe: Lorentzian, GaussianType of spectrum: Infrared, Raman Some QM programs calculate both intensitiesClose windowExport spectrum as Postscript fileto XmgrExport spectrum as input file for XmgrHalf-Width%-4.1fHalf-Width of peak Influences peak widthScale Fac.%-4.2fApply frequency scale factorMin. Freq.%dLowest frequency displayed Specify displayed frequency rangeMax. Freq.Highest frequency displayed Specify displayed frequency rangeMax. Ints.Apply intensity scale factor Instrumental in comparing spectra-410+10Geom. ConvergenceDocking ScoreSave PoseWrite PosesAtomInf-10+440PMF Scoremolstr in%d molstr in %d %s molstr out errzme in errzme out %s %7.4f getfiles: malloc error too many directories in directory only showing first %d. too many files in directory only showing first %d. actde in Res.Comm.Residue command window (protein only) In combination with backbone display Switch on/off residuesSwitch on/off residues, by clicking on the backboneHetAtmSwitch on/off NON amino acids: HETATM records in the PDB Switch on/off secundary structure cartoonsToggle display cysteine bridgesToggle display hydrogen bonds of secundary structureSwitch on/off display of forces Gaussian/Games/Molf onlyNormal Mode/Frequency analysisIncrease scale of forcesDecrease scale of forcesUnscaleno scaling of forcesactde out 7cä;iå8Sn§̧֧%s.%03d%s.tmp_opt.xyz.olderror renaming existing file %s .tmp%sambfor%sambfor/ambfor-n -s -n -m -a .logrEstat%lf-c-g-a-n-mambfor ./%s.runMM?na`ƺZչ>AtomNr. %d untyped (Re)typing %sMolden Color BoxMore ...+%d+%dMolden OK BoxOKFound mutiple structure XDATCAR file, click OK to use this in conjuction with POSCAR/CONTCAR file?@?@6O"/<Ih,9FS`mz -:Qhu+8ER_ly2?Lan&=JWdq~,9FS`mz)6CP]jww -:GTanD&0:LV`jt~First PointEnergyIterationsLast PointIntensitySpectrum:Lineshape:?ScoreOrientationsLigand Color ModeInclude Hydrogens _B _333333?      Top Negative InteractionsTop Positive InteractionsTotal Score Atom : %8.3fTotal Score Ligand: %8.3fPointMax. ForceForceAver. ForceMax. StepAver. Step%d %d m 4 0 (%s) ashow ?{Gz?newpath %d %d m %d %d l stroke >@$@E@%3s %3d %3s .A. ---------------------Close the Z-Matrix windowApply Changes to current Z-MatUpdate on screen structure by applying the current Z-matrix Hitting Enter/Return in the variable fields has the same effectCancel Non-Applied ChangesRestore values of the Z-matrix the last time it was appliedDelete LineDelete a line from Z-matrix == Delete an atom/dummy from the structure: Lines can ONLY be removed when no other lines use it as reference. If there are references, remove those firstAdd LineAdd line to Z-matrix == Add an atom/dummy to your structureSubstitute atom by FragmentSubstitute active atom/line by the fragment you selectNew Z-matClear Z-Matrix. Same as start with empty structureMapXYZ/OptimiseConvert a structure from file to the current Z-matrix. Useful if the optimised structure is only available as XYZ. But you need it as Z-matrix Also interfaces to external optimisers are availableSet Status All VariablesTreat all bond distances, bond angles and dihedral angles either as variable or constant. Individual variables can be set by cicking with the second mouse button in the variable fieldReorder Z-matrixReorder the Z-matrix by clicking on screen atoms in the order you want the Z-matrix to be You can abort the specification after any number of clicked atoms Molden will supply the remaining onesSelect by pointerSelect a substructure of on screen atoms of which a Z-matrix will be generated Selecting: click first mouse button, drag while keeping the mouse button pressed. Use in combination with DeSelect and Apply SelectionDeSelectDeselect on screen atoms of which a Z-matrix will be generated Selecting: click first mouse button, drag while keeping the mouse button pressed. Use in combination with Select by pointer and Apply SelectionApply SelectionGenerate Z-matrix of selected on screen atoms. Use in combination with Select by pointer and DeSelectIn combination with the Write Z-Matrix button: Write the Z-matrix in Gamess format. In combination with the Submit Job button Submit a Gamess jobIn combination with the Write Z-Matrix button: Write the Z-matrix in Gaussian format. In combination with the Submit Job button Submit a Gaussian jobIn combination with the Write Z-Matrix button: Write the Z-matrix in MOPAC format. In combination with the Submit Job button Submit a MOPAC jobWrite Z-MatrixWrite the current Z-Matrix In combination with the format buttonsSubmit JobSubmit a Gaussian/Gamess/MOPAC job In combination with the format buttonsSelect bond distance and bond angle for a single bondSelect bond distance and bond angle for a double bondSelect bond distance and bond angle for a triple bondSwitch between Gamess-UK and Gamess-US formatFile name ? Expr.AtomPhiPsiChi1Chi2Chi3Chi4BondLengthBondAngleDiHedralBond Length:SingleDoubleTripleFull Z-MatNew Z-mat from screen coordinates:Format:GamessUSMopacCartesianUpdateZME in %-4dUpdateZME out SetQZME in SetQZME out GetQZME in XXZMAT NOT parsed: Unrecognised Atom Name !ZMAT NOT parsed: Empty string !GetQZME out 4sSsrsssss t\(\? @@NewRes^@/$^[@B4CC@f@/$^[@HzG?V@^@f@No more room to add residues !HelixRNA/DNAHETf@/$^[@q= ףp?,\@@^@QQ@^@f@Zmatrix zmptr.nz %d zmt %d ianz %d iz0 %d iz1 %d iz2 %d atm iresid %d ipdbt %d ityp %d iaton %d Residues calf %d iamino %d reson %d isal %d irsnr %d Residues icalf calf %d icalf0 %d icalf1 %d icalf2 %d Chains %d ch ianf %d islu %d ]Q@\@nz %d ianz %d iz[%d] %d bl %f alph %f bet %f f@Line %d Atom %dC|3T; (J@PressZME in Select %d Atoms to define the connectivety of this CenterFound UnTyped Atoms !Submit Gamess-US not availableUse ESC to cancel Use CNTL to rotatePressZME out {_E : 3= =Click on Z-Matrix window to STOP the animation:?; <=>???R@@0AwOutput Error: Unable to create GIF file %s Output Error: Unable to create GIF file GIF87aSome Required Potential Energy Parameters are Undefined See the file jobname.logContour Value [%f - %f] ?@zPPPP)QVQuQQR>R}RR5SzSS)TTjTUVGVElectrost. Pot. %#11.5fDihedral %#8.3f DegreesCovalent Angle %#8.3f Degrees %#11.5f a.u.Distance %#11.5f AngstromSelect Atom for close contact\h\[\]Level Spacing ? %#11.5fAtom Property EditorRadiusEdit Property:10.0%-9.4f%-9.3fcܥL@Isodensity WindowNumber of SurfacesGrid Size Number of Points Contour Value1 Contour Value2 Contour Value3 Number of Surfaces:Atom Attributes WindowForce FieldSelect a Force Field to type atoms withTotal ChargeSelect the total charge of the moleculeAtomColorSelect substructure color of the atom. Select atom: 2nd Mouse ButtonClose the windowOPTSetup Tinker/AMBFOR optimisation AMBFOR is Molden's own optimiser for AMBER/GAFF force fields GAFF is for small moleculesE qCalculate van der Waals and Electrostatic energies between atoms with different residue numbersPartial charge of selected atom Select atom: 2nd Mouse ButtonRseidue number of selected atom Select atom: 2nd Mouse ButtonForce Field Atom: %s Number: %dAtom TypeNo Tinker or AMBFOR Force Field Selected ! - vdWaals only for H,C,N,O,S,Cl - residue 0 is not considered in residue-residue electrostatics ؑe;%FBuild Sequence WindowAlphaBuildUndoPHIPSIResidues:Conformation:Protein File, per line: 3 letter amino acid code Phi Psi [Omega] [Chi1] [Chi2] [Chi3] [Chi4] The current Conformation will be assigned to itProtein Filename ? aQ 5[Tinker/AMBFOR PreferencesSelect program to optimise structureDetach Job: dont wait for the job to finishArchive Job: create archive file with multiple intermediate structuresGOCalculate partial chargesRMS GradientJob NameArchive Update Freq.Max. IterationOptimizer:ArchiveDetach JobCalc. Charge=_;Do You want to create a Z-matrix for this molecule ?Do You want to create a Z-matrix for this protein ?Translate / Delete Cell AtomsSelect0.0Out of memory RedBlueHOME/.moldenrc%s %d %f background %d oglbackground %d backgroundmode %d palette #%02X%02X%02X newrot oldrot delaytime %d Depth EditorMax. LinewdithY@$@ ]> %s %lf Mapped SurfacewrlfileoutputMap file: VRML/OpenGL file:0.1Contour Value 0.02Select Types:VR fileOutput file:OniomMethod for the High quality layerBasis Set for the High quality layer If applicableTotal charge of the High quality layerMultiplicitySpin multiplicity of the High quality layerAll HAll atoms are assigned to the High quality layerApply HAssign currently selected atoms to the High quality layerMethod for the Medium quality layerBasis Set for the Medium quality layer If applicableTotal charge of the Medium quality layerSpin multiplicity of the Medium quality layerAll MAll atoms are assigned to the Medium quality layerApply MAssign currently selected atoms to the Medium quality layerMethod for the Low quality layerBasis Set for the Low quality layer If applicableTotal charge of the Low quality layerSpin multiplicity of the Low quality layerAll LAll atoms are assigned to the Low quality layerApply LAssign currently selected atoms to the Low quality layerSelect atoms to be assigned to layer Select: Left mouse button+drag+releaseDeselect atoms to be assigned to layer Deselect: Left mouse button+drag+releaseSelect residueSelect residue to be assigned to layer Select: click residue with left mouse buttonUse different colors for each layerWrite amber charges and atom types as part of the atom labelHighMediumLowColor by Layerwrite amber charges a  I  1 <-Z`feThe specified HWHM of %f is too small. This program is exiting in calc_intensities Memory allocation error for spectrum |=%%!PS-Adobe-1.0% %%%%Title: Molden %%%%BoundingBox: 0 0 612 792 /m { moveto } def /l { lineto } def /Helvetica-Bold findfont [ 5 0 0 5 0 0] makefont setfont %%%%EndProlog 0 setgray 90 rotate 1.3 2.0 scale 10 0 translate showpage %11.6f %11.6f &?''((Delay TimeSaveDelay Time [msec] Next Structure rescore%03d%d %d ResRot %d etot %8.3f %d %dnresrot %d ndrs %d %6s %d %4s %8sScan Rotamer SpaceClear Flex. Res.LoadRescoreSortInclude H...H potentialw777s8}8888Recalculate H-bondsResetMin. H-bond distance (Ang):Max. H-bond distance (Ang):Min. angle Donor-H..Acc(Deg):Max. angle Donor-H..Acc(Deg):?333333 @-200+200Select Total ChargeTotal Charge: Create SurfaceMap Electrostatic Pot.Local potential (fast)Each Res. Separate Surf.surface residues %d IIIL2Mideltm %d ^@f@f@/$^[@Click on an atom of the residuef@^@/$^[@V@QX]@@\@Q]TTTUOUUUVSVdVVVHWWW,XxXXZ]y^-b-rUnable to open file %s [MOLDENOGL] %f %f %f [MOLECULE] AU CONN [MOLECULE] CONN %d %f %f %f %d %dfilename too long ! [ELEVATIONGRID] [SURFACE] MAPPED [SURFACE] TRANS COLOR 1.0 1.0 0.0 [SURFACE] +eG7A?AMemory allocation error for ResChanged %d org %f %f %f rot %f %f %f RMSD current rotamer with starting geometry: %f RMSDH current rotamer with starting geometry: %f Best Rotamer fit: %d .Andrs %d Rotamer %d %f .Anresrot %d eupl %f ResRot %d res%2d %d rot %d, etot %8.3f RotOpt j@# frames %d %s.trrrbDidnt find trajectory file: %s Magic number mismatch $@-Ϻ? 8;%s.edrDidnt find energy file: %s Total EnergyM[ $ H % a4ooo*$d`Rbr¤Ҥ"2BRbr¥ҥ"2BRbr¦Ҧ"2BRbr§ҧ"2BRbr¨Ҩ"2BRbr©ҩ"2BRbrªҪ"2BRbr«ҫ"2BRbr¬Ҭ"2BRbr­ҭ"2BRbr®Ү"2BRbr¯ү" `;|@,4?-EYݿ,4?  ? ?k(N?OGKWH?g|?IY?g|?IY?-EYݿ ?Q@ܒj?OGKWH?1W Ov?IY?f?IY?f?4!n@a>e¿!Zҿa>e¿F>!Ϊ?\gdU?c^a'?l@?8JFܨ?)-Qv?8JFܨ?)-Qv?!Zҿ\gdU?JR?l@??)-Qv?BD93K?)-Qv?BD93K?J8@ZϨ˿xпZϨ˿I}^?or>?L 5?:'5?p? Ixb?L 5?:'5?xпor>?)zEs?:'5?w? Ixb?C;?:'5?w?Az{@Zݧ?eݿZݧ?ذGe!?wI}?Nq?+uu?Nq?+uu?k?}tJ?eݿwI}?WSOe)?+uu?$?+uu?$?}tJ?9V?@o¿"Kӿo¿u#]?$6?{?!(?{?!(?bƉy?'?"Kӿ$6?5?!(?;?!(?;?'?_*6?`6n@Mԗ?̿rѿMԗ?̿C`? 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NEQ@y˟'4׫k?.$?y˟'俭ղKS@BAbSZs"%ѿMܲ @L/ӿѰȿMܲ @L/ӿѰȿMܲ @L/ӿѰȿ4׫k?BAbSc|l?Cnu?L/ӿWm?: ?L/ӿWm?: ?L/ӿWm?: ?.$?Zs"%ѿCnu?dֹ'?Ѱȿ: ?=+_?Ѱȿ: ?=+_?Ѱȿ: ?=+_??????????333333?333333?Q?333333?333333???ffffff???Q?(\?ףp= ?Q???333333?@@@@@@@@@@@@@@@@@ffffff@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@Q?ʡE?)\(??{Gz??)\(?)\(?zG?Gz?Q???ffffff??Q? ףp= ?ףp= ?{Gz? ףp= ?= ףp=?Q?{Gz???p= ף?{Gz?333333?Q?ffffff?Q?Q?(\?Q?(\?v?Q?Q?Gz?)\(?zG?Q???ffffff?333333?p= ף?= ףp=?HzG?(\?(\?Q???Q?p= ף?(\@= ףp=@)\(@Gz@@@Q@ףp= ?\(\?333333? ףp= ?zG?Q?Q@Q?RQ?Gz?Q??Q?RQ?333333?333333?ffffff??ףp= ?ףp= ?Gz????@p= ף@ףp= ?(\?{Gz???\(\???Gz????M?(\? +?(\????{Gz?On? ףp= ???333333??RQ?Gz?K7A?HzG?Gz? ףp= ?Q?HzG???q= ףp?Gz??RQ?333333?Q?Q?\(\?Q?\(\?S㥛?Q?Q?{Gz?(\?Gz?Q??ffffff?333333??q= ףp? ףp= ?Gz?\(\?\(\?Q?ffffff?X9v?Q?q= ףp?Q?HzG?Q?(\???ףp= ?p= ף?)\(??ףp= ?Gz?Q? ףp= ?Q?Q?zG?Q??Q?Q???333333??p= ף?p= ף?zG????ffffff?Gz?p= ף?(\?HzG???)\(???{Gz???       #L%%P$ L 8 9$Q67NN1K@    :A6 7"N#N 1"K@B  ;<HII'* * -FF/   /   0!M2 3 45G      ()*"#78:;   " "("4 %.1:7MA)`kz^d|vjp lTZr`f+xB06<[aikjhf{|g}~nxuvw ?%UK I13 5  $ # % '   "# "g i' )-+.. s t t vvx ! %_     @ V J JLLL 22444666    $&&&(((  ()* "# h hjj ( (**,7/8/:/;/"uuw"w(y"4%.1:"  "$-%/&( *  $    "# "79 ; ac f hdj=? @ @ BBDFH I I KKM!NPR S UXY_[]V-%1ln q souvx z |y~     % 0.. + +)))'        ()*  "# : :<<88 78:;egi"kbbAAC"C(E>>JJL"L4OGGTW%Z.\1^:`QQ--prtmm{}"wwAny Hal Het Hev C.3 C.2 C.1 C.ar C.catN.3 N.2 N.1 N.ar N.am N.pl3N.4 O.3 O.2 O.co2O.spcO.t3pS.3 S.2 S.O S.O2 P.3 H H.spcH.t3pF Cl Br I Si LP Du Na K Ca Li Al CSP3 ALKANE CSP2 ALKENE CSP2 CARBONYL CSP ALKYNE H EXCEPT ON N,O,S O: C-O-H, C-O-C =O CARBONYL NSP3 NSP2 NSP FLUORIDE CHLORIDE BROMIDE IODIDE -S- SULFIDE >S+ S-FONIUM >S=O S-OXIDE >SO2 SULFONE SILANE NOT USED H: -OH ALCOHOL C: CYCLOPROPANE H: NH AMINE/IMINE H: COOH CARBOXYL >P- PHOSPHINE TRIGONAL B TETRAHEDRAL B H: C=COH/AMIDE C RADICAL CARBONIUM ION GERMANIUM TIN LEAD (IV) SELENIUM TELLURIUM DEUTERIUM -N=N-/AZO,-N=C-/PYRCSP2 CYCPROPENE NSP3 (AMMONIUM) NSP2 (PYRROLE) OSP2 (FURAN) SSP2 (THIOPHENE) -N=N-O AZOXY N SH THIOL AZIDE (CENTER N) N NITRO O CARBOXYLATE H AMMONIUM O EPOXY C BENZENE (LOC.) HELIUM NEON ARGON KRYPTON XENON CSP3 (CYCLOBUTANE) CSP2 (CYCLOBUTENE) C=O (CYCLOBUTANE) MAGNESIUM P (V) IRON (II) IRON (III) NICKEL (II) NICKEL (III) COBALT (II) COBALT (III) C=O CYCLOPROPANONE CUMULENE CSP =C= AMINE OXIDE OXYGEN KETONIUM OXYGEN KETONIUM CARBON =N- IMINE (LOCALZD)H-O ENOL/PHENOL S=C O-H, O-C (CARBOXYL)O=C-C=O O=C-O-H (ACID) O=C-O-C (ESTER) O=C-N< (AMIDE) O=C-X (HALIDE) O=C-C=C< O=C-O-C=O O=C(OH)(OH) O=C(OH)(OC) O=C(OH)(N<) O=C(OH)(X) O=C(OH)(C=C<) O=C(OH)(O-C=O) O=C(O-C)(OC) O=C(O-C)(N<) O=C(O-C)(X) O=C(O-C)(C=C<) O=C(O-C)(O-C=O) O=C(N<)(N<) O=C(N<)(X) O=C(N<)(C=C<) O=C(N<)(O-C=O) O=C(X)(X) O=C(X)(C=C<) O=C(X)(O-C=O) O=C(C=C)(C=C) O=C(C=C)(O-C=O) O=C(O-C=O)(O-C=O) -S-S- DISULFIDE -S- POLYSULFIDE =C=O KETENE -N=N- AZO (LOCAL) =N-OH OXIME -N= AZOXY (LOCAL) -N(+)= IMMINIUM -N(+)= PYRIDINIUM NOT USED C FERROCENE-H C FERROCENE-C O=C(C=O)(C=O) O=C(C=O)(OH) O=C(C=O)(OC) O=C(C=O)(N<) O=C(C=O)(X) O=C(C=O)(C=C<) O=C(C=O)(O-C=O) NOT USED NOT USED H-C ACETYLENE CALCIUM STRONTIUM BARIUM LANTHANUM CERIUM PRAESEODYMIUM NEODYMIUM PROMETHIUM SAMARIUM EUROPIUM GADOLINIUM TERBIUM DYSPROSIUM HOLMIUM ERBIUM THULIUM YTTERBIUM LUTETIUM =N-O AXOXY (DELOC) -N= AZOXY (DELOC) >N-OH HYDROXYAMINE >N-OH HYDROXYAMINE NOT USED -O- ANHYDRIDE (LOC)-O- ANHYDRIDE(DELO)NSP3 HYDRAZINE NSP2 AMIDE (DELOC) NOT USED >P=O PHOSPHATE >SO2 SULFONAMIDE NSP3 SULFONAMIDE NOT USED NOT USED NOT USED O-P=O PHOSPHATE C=C NUCLEIC ACID C=C NUCLEIC ACID C=O NUCLEIC ACID LITHIUM NSP3 LI-AMIDE Nonpolar Hydrogen Aromatic Hydrogen Peptide Amide HN Peptide HCA N-Terminal HCA N-Terminal Hydrogen N-Terminal PRO HN Hydroxyl Hydrogen TRP Indole HE1 HIS+ Ring NH HISDE Ring NH HIS+ HD2/HISDE HE1 HIS+ HE1 HISD HD2 HISE HD2 Thiol Hydrogen LYS HCE/ORN HCD ARG HE Hydrogen ARG HZ Hydrogen Peptide Carbonyl Aromatic Carbon C-Term Carboxylate Peptide Alpha CarbonN-Term Alpha Carbon Methine Carbon Methylene Carbon Methyl Carbon GLY Alpha Carbon N-Terminal GLY CA PRO CA Carbon PRO CB and CG PRO CD Carbon N-Terminal PRO CA N-Terminal PRO CD SER CB Carbon THR CB Carbon Cysteine CB Carbon Cystine CB Carbon HIS+ CB Carbon HISD CB Carbon HISE CB Carbon HIS+ CG and CD2 HISD CG/HISE CD2 HISE CG/HISD CD2 HIS+ CE1 Carbon HISDE CE1 Carbon PHE/TYR CG Carbon TYR CZ Carbon ASN/GLN Carbonyl TRP CG Carbon TRP CD1 Carbon TRP CD2 Carbon TRP CE2 Carbon ASP CB/GLU CG ASP/GLU Carboxylate MET CG Carbon MET CE Carbon LYS CE/ORN CD ARG CD Carbon ARG CZ Carbon N-Methyl Amide CH3 AIB Alpha Carbon Peptide Nitrogen Amide Nitrogen Ammonium Nitrogen PRO Nitrogen N-Terminal PRO N HIS Ring N HIS Ring NH HIS+ Ring NH TRP Pyrrole NE1 ARG NE Nitrogen ARG NZ Nitrogen Peptide Oxygen ASN/GLN Carbonyl Hydroxyl Oxygen Phenol Oxygen ASP/GLU Carboxylate C-Term Carboxylate Thiol Sulfur Sulfide Sulfur Disulfide Sulfur Heme Meso Hydrogen Heme H2C= Hydrogen Heme RHC= Hydrogen Alkene RHC= HydrogenAlkene H2C= HydrogenTIP3P Hydrogen COOH Hydrogen ASP+/GLU+ Carboxyl ASP+ CB/GLU+ CG Heme Alpha-Carbon Heme Beta-Carbon Heme Meso-Carbon Heme Alkene Carbon Heme CO Carbon Thiolate Carbon Alkene RHC= Carbon Alkene H2C= Carbon Heme Pyrrole N TIP3P Water Oxygen COOH Hydroxyl OxygenCOOH Carbonyl OxygenEster Oxygen Heme CO/O2 Oxygen Thiolate Sulfur Heme Group Iron Helium Atom Neon Atom Sodium Ion Magnesium Ion Chloride Ion Potassium Ion Calcium Ion Zinc Ion >CH-N+ Hydrogen Methine Hydrogen Methylene Hydrogen Methyl Hydrogen -CH=CR2 Hydrogen Ester Carbonyl Ester RCOO-CH< Ester RCOO-CH2- Ester -CH2-COOR Methylene Carbon Methyl Carbon Phosphate -CH2-PO4- R4N+ Methylene R4N+ Methyl -CH=CR2 Carbon R4N+ Nitrogen Ester -O- Ester Carbonyl Phosphate -O- Phosphate =O Phosphate >P< H HC HA HT LP MBE B HO HMU CT CH1ECH2ECH3EC CM CUA1CUA2CUY1CUY2CUA3C5R C6R C5REC6RECR55CR56CR66C5RPC6RPN5RPN NP NX N5R N6R NT NC NO2 N6RPO OA OK OC DUM OT OW OH2 OM OS OE OAC O5R O6R DUM OSI O2M OSH DUM DUM PT PO3 PO4 PUA1P6R DUM DUM DUM DUM DUM ST SH1ES5R S6R SE SK SO1 SO2 SO3 SO4 MLI MNA MMG MK MCA MMN MFE MZN MRB MCS MSI MAL XF XCL XBR XI MCU MV MCR MCO MNI MAS MSE MSR MY MZR MNB MMO MRU MRH MPD MAG MCD MSN MSB MBA MW MOS MPT MAU MHG MPB MBI MLA MCE MPR MAC MTH MU MTE MPO XAT MTC MSC MTI MGA MGE MIN MHF MTA MIR MTL MFR MRA MND MPM MSM MEU MGD MTB MDY MHO MER MTM MYB MLU MPA MNP MPU MAM MCM MBK MCF MES MFM MMD MNO MLR HE NE AR KR XE RN MRF MHA MRE MSIUDUM DUM NR56NR66NR55NR1 NR2 NR3 NC2 DUM DUM DUM C3 CT3 C4 CT4 C6RQCQ66CS66CPH1CPH2CP3 XCLUCU1ECU2ECW1ECW2ENP1EN5RENT1ENT2ENT3ENC2EOI1EOT1EOH2EDUM DUM DUM DUM DUM DUM N6RENP2ENC1EDUM DUM DUM DUM DUM DUM DUM CF1 CF2 CF3 PUY1N3 DUM Glycine N Glycine CA Glycine C Glycine HN Glycine O Glycine HA Alanine N Alanine CA Alanine C Alanine HN Alanine O Alanine HA Alanine CB Alanine HB Valine N Valine CA Valine C Valine HN Valine O Valine HA Valine CB Valine HB Valine CG1 Valine HG1 Valine CG2 Valine HG2 Leucine N Leucine CA Leucine C Leucine HN Leucine O Leucine HA Leucine CB Leucine HB Leucine CG Leucine HG Leucine CD1 Leucine HD1 Leucine CD2 Leucine HD2 Isoleucine N Isoleucine CA Isoleucine C Isoleucine HN Isoleucine O Isoleucine HA Isoleucine CB Isoleucine HB Isoleucine CG1 Isoleucine HG1 Isoleucine CG2 Isoleucine HG2 Isoleucine CD Isoleucine HD Serine N Serine CA Serine C Serine HN Serine O Serine HA Serine CB Serine HB Serine OG Serine HG Threonine N Threonine CA Threonine C Threonine HN Threonine O Threonine HA Threonine CB Threonine HB Threonine OG1 Threonine HG1 Threonine CG2 Threonine HG2 Cysteine (-SH) N Cysteine (-SH) CA Cysteine (-SH) C Cysteine (-SH) HN Cysteine (-SH) O Cysteine (-SH) HA Cysteine (-SH) CB Cysteine (-SH) HB Cysteine (-SH) SG Cysteine (-SH) HG Cystine (-SS-) N Cystine (-SS-) CA Cystine (-SS-) C Cystine (-SS-) HN Cystine (-SS-) O Cystine (-SS-) HA Cystine (-SS-) CB Cystine (-SS-) HB Cystine (-SS-) SG Proline N Proline CA Proline C Proline O Proline HA Proline CB Proline HB Proline CG Proline HG Proline CD Proline HD Phenylalanine N Phenylalanine CA Phenylalanine C Phenylalanine HN Phenylalanine O Phenylalanine HA Phenylalanine CB Phenylalanine HB Phenylalanine CG Phenylalanine CD Phenylalanine HD Phenylalanine CE Phenylalanine HE Phenylalanine CZ Phenylalanine HZ Tyrosine N Tyrosine CA Tyrosine C Tyrosine HN Tyrosine O Tyrosine HA Tyrosine CB Tyrosine HB Tyrosine CG Tyrosine CD Tyrosine HD Tyrosine CE Tyrosine HE Tyrosine CZ Tyrosine OH Tyrosine HH Tryptophan N Tryptophan CA Tryptophan C Tryptophan HN Tryptophan O Tryptophan HA Tryptophan CB Tryptophan HB Tryptophan CG Tryptophan CD1 Tryptophan HD1 Tryptophan CD2 Tryptophan NE1 Tryptophan HE1 Tryptophan CE2 Tryptophan CE3 Tryptophan HE3 Tryptophan CZ2 Tryptophan HZ2 Tryptophan CZ3 Tryptophan HZ3 Tryptophan CH2 Tryptophan HH2 Histidine (+) N Histidine (+) CA Histidine (+) C Histidine (+) HN Histidine (+) O Histidine (+) HA Histidine (+) CB Histidine (+) HB Histidine (+) CG Histidine (+) ND1 Histidine (+) HD1 Histidine (+) CD2 Histidine (+) HD2 Histidine (+) CE1 Histidine (+) HE1 Histidine (+) NE2 Histidine (+) HE2 Histidine (HD) N Histidine (HD) CA Histidine (HD) C Histidine (HD) HN Histidine (HD) O Histidine (HD) HA Histidine (HD) CB Histidine (HD) HB Histidine (HD) CG Histidine (HD) ND1 Histidine (HD) HD1 Histidine (HD) CD2 Histidine (HD) HD2 Histidine (HD) CE1 Histidine (HD) HE1 Histidine (HD) NE2 Histidine (HE) N Histidine (HE) CA Histidine (HE) C Histidine (HE) HN Histidine (HE) O Histidine (HE) HA Histidine (HE) CB Histidine (HE) HB Histidine (HE) CG Histidine (HE) ND1 Histidine (HE) CD2 Histidine (HE) HD2 Histidine (HE) CE1 Histidine (HE) HE1 Histidine (HE) NE2 Histidine (HE) HE2 Aspartic Acid N Aspartic Acid CA Aspartic Acid C Aspartic Acid HN Aspartic Acid O Aspartic Acid HA Aspartic Acid CB Aspartic Acid HB Aspartic Acid CG Aspartic Acid OD Asparagine N Asparagine CA Asparagine C Asparagine HN Asparagine O Asparagine HA Asparagine CB Asparagine HB Asparagine CG Asparagine OD1 Asparagine ND2 Asparagine HD2 Glutamic Acid N Glutamic Acid CA Glutamic Acid C Glutamic Acid HN Glutamic Acid O Glutamic Acid HA Glutamic Acid CB Glutamic Acid HB Glutamic Acid CG Glutamic Acid HG Glutamic Acid CD Glutamic Acid OE Glutamine N Glutamine CA Glutamine C Glutamine HN Glutamine O Glutamine HA Glutamine CB Glutamine HB Glutamine CG Glutamine HG Glutamine CD Glutamine OE1 Glutamine NE2 Glutamine HE2 Methionine N Methionine CA Methionine C Methionine HN Methionine O Methionine HA Methionine CB Methionine HB Methionine CG Methionine HG Methionine SD Methionine CE Methionine HE Lysine N Lysine CA Lysine C Lysine HN Lysine O Lysine HA Lysine CB Lysine HB Lysine CG Lysine HG Lysine CD Lysine HD Lysine CE Lysine HE Lysine NZ Lysine HZ Arginine N Arginine CA Arginine C Arginine HN Arginine O Arginine HA Arginine CB Arginine HB Arginine CG Arginine HG Arginine CD Arginine HD Arginine NE Arginine HE Arginine CZ Arginine NH Arginine HH Ornithine N Ornithine CA Ornithine C Ornithine HN Ornithine O Ornithine HA Ornithine CB Ornithine HB Ornithine CG Ornithine HG Ornithine CD Ornithine HD Ornithine NE Ornithine HE MethylAlanine N MethylAlanine CA MethylAlanine C MethylAlanine HN MethylAlanine O MethylAlanine CB MethylAlanine HB Pyroglutamate N Pyroglutamate CA Pyroglutamate C Pyroglutamate HN Pyroglutamate O Pyroglutamate HA Pyroglutamate CB Pyroglutamate HB Pyroglutamate CG Pyroglutamate HG Pyroglutamate CD Pyroglutamate OE Formyl C Formyl H Formyl O Acetyl CA Acetyl HA Acetyl C Acetyl O C-Term Amide N C-Term Amide HN N-MeAmide N N-MeAmide HN N-MeAmide C N-MeAmide HC N-Term GLY N N-Term GLY CA N-Term GLY C N-Term GLY HN N-Term GLY O N-Term GLY HA N-Term ALA N N-Term ALA CA N-Term ALA C N-Term ALA HN N-Term ALA O N-Term ALA HA N-Term VAL N N-Term VAL CA N-Term VAL C N-Term VAL HN N-Term VAL O N-Term VAL HA N-Term LEU N N-Term LEU CA N-Term LEU C N-Term LEU HN N-Term LEU O N-Term LEU HA N-Term ILE N N-Term ILE CA N-Term ILE C N-Term ILE HN N-Term ILE O N-Term ILE HA N-Term SER N N-Term SER CA N-Term SER C N-Term SER HN N-Term SER O N-Term SER HA N-Term THR N N-Term THR CA N-Term THR C N-Term THR HN N-Term THR O N-Term THR HA N-Term CYS (-SH) N N-Term CYS (-SH) CA N-Term CYS (-SH) C N-Term CYS (-SH) HN N-Term CYS (-SH) O N-Term CYS (-SH) HA N-Term CYS (-SS-) N N-Term CYS (-SS-) CAN-Term CYS (-SS-) C N-Term CYS (-SS-) HNN-Term CYS (-SS-) O N-Term CYS (-SS-) HAN-Term PRO N N-Term PRO CA N-Term PRO C N-Term PRO HN N-Term PRO O N-Term PRO HA N-Term PRO CD N-Term PRO HD N-Term PHE N N-Term PHE CA N-Term PHE C N-Term PHE HN N-Term PHE O N-Term PHE HA N-Term TYR N N-Term TYR CA N-Term TYR C N-Term TYR HN N-Term TYR O N-Term TYR HA N-Term TRP N N-Term TRP CA N-Term TRP C N-Term TRP HN N-Term TRP O N-Term TRP HA N-Term HIS (+) N N-Term HIS (+) CA N-Term HIS (+) C N-Term HIS (+) HN N-Term HIS (+) O N-Term HIS (+) HA N-Term HIS (HD) N N-Term HIS (HD) CA N-Term HIS (HD) C N-Term HIS (HD) HN N-Term HIS (HD) O N-Term HIS (HD) HA N-Term HIS (HE) N N-Term HIS (HE) CA N-Term HIS (HE) C N-Term HIS (HE) HN N-Term HIS (HE) O N-Term HIS (HE) HA N-Term ASP N N-Term ASP CA N-Term ASP C N-Term ASP HN N-Term ASP O N-Term ASP HA N-Term ASN N N-Term ASN CA N-Term ASN C N-Term ASN HN N-Term ASN O N-Term ASN HA N-Term GLU N N-Term GLU CA N-Term GLU C N-Term GLU HN N-Term GLU O N-Term GLU HA N-Term GLN N N-Term GLN CA N-Term GLN C N-Term GLN HN N-Term GLN O N-Term GLN HA N-Term MET N N-Term MET CA N-Term MET C N-Term MET HN N-Term MET O N-Term MET HA N-Term LYS N N-Term LYS CA N-Term LYS C N-Term LYS HN N-Term LYS O N-Term LYS HA N-Term ARG N N-Term ARG CA N-Term ARG C N-Term ARG HN N-Term ARG O N-Term ARG HA N-Term ORN N N-Term ORN CA N-Term ORN C N-Term ORN HN N-Term ORN O N-Term ORN HA N-Term AIB N N-Term AIB CA N-Term AIB C N-Term AIB HN N-Term AIB O C-Term GLY N C-Term GLY CA C-Term GLY C C-Term GLY HN C-Term GLY OXT C-Term GLY HA C-Term ALA N C-Term ALA CA C-Term ALA C C-Term ALA HN C-Term ALA OXT C-Term ALA HA C-Term VAL N C-Term VAL CA C-Term VAL C C-Term VAL HN C-Term VAL OXT C-Term VAL HA C-Term LEU N C-Term LEU CA C-Term LEU C C-Term LEU HN C-Term LEU OXT C-Term LEU HA C-Term ILE N C-Term ILE CA C-Term ILE C C-Term ILE HN C-Term ILE OXT C-Term ILE HA C-Term SER N C-Term SER CA C-Term SER C C-Term SER HN C-Term SER OXT C-Term SER HA C-Term THR N C-Term THR CA C-Term THR C C-Term THR HN C-Term THR OXT C-Term THR HA C-Term CYS (-SH) N C-Term CYS (-SH) CA C-Term CYS (-SH) C C-Term CYS (-SH) HN C-Term CYS (-SH) OXTC-Term CYS (-SH) HA C-Term CYS (-SS-) N C-Term CYS (-SS-) CAC-Term CYS (-SS-) C C-Term CYS (-SS-) HNC-Term CYS (-SS-)OXTC-Term CYS (-SS-) HAC-Term PRO N C-Term PRO CA C-Term PRO C C-Term PRO OXT C-Term PRO HA C-Term PHE N C-Term PHE CA C-Term PHE C C-Term PHE HN C-Term PHE OXT C-Term PHE HA C-Term TYR N C-Term TYR CA C-Term TYR C C-Term TYR HN C-Term TYR OXT C-Term TYR HA C-Term TRP N C-Term TRP CA C-Term TRP C C-Term TRP HN C-Term TRP OXT C-Term TRP HA C-Term HIS (+) N C-Term (+) HIS CA C-Term HIS (+) C C-Term (+) HIS HN C-Term HIS (+) OXT C-Term (+) HIS HA C-Term HIS (HD) N C-Term HIS (HD) CA C-Term HIS (HD) C C-Term HIS (HD) HN C-Term HIS (HD) OXT C-Term HIS (HD) HA C-Term HIS (HE) N C-Term HIS (HE) CA C-Term HIS (HE) C C-Term HIS (HE) HN C-Term HIS (HE) OXT C-Term HIS (HE) HA C-Term ASP N C-Term ASP CA C-Term ASP C C-Term ASP HN C-Term ASP OXT C-Term ASP HA C-Term ASN N C-Term ASN CA C-Term ASN C C-Term ASN HN C-Term ASN OXT C-Term ASN HA C-Term GLU N C-Term GLU CA C-Term GLU C C-Term GLU HN C-Term GLU OXT C-Term GLU HA C-Term GLN N C-Term GLN CA C-Term GLN C C-Term GLN HN C-Term GLN OXT C-Term GLN HA C-Term MET N C-Term MET CA C-Term MET C C-Term MET HN C-Term MET OXT C-Term MET HA C-Term LYS N C-Term LYS CA C-Term LYS C C-Term LYS HN C-Term LYS OXT C-Term LYS HA C-Term ARG N C-Term ARG CA C-Term ARG C C-Term ARG HN C-Term ARG OXT C-Term ARG HA C-Term ORN N C-Term ORN CA C-Term ORN C C-Term ORN HN C-Term ORN OXT C-Term ORN HA C-Term AIB N C-Term AIB CA C-Term AIB C C-Term AIB HN C-Term AIB OXT TIP3P Oxygen TIP3P Hydrogen Li+ Lithium Ion Na+ Sodium Ion K+ Potassium Ion Rb+ Rubidium Ion Cs+ Cesium Ion Mg+2 Magnesium Ion Ca+2 Calcium Ion Zn+2 Zinc Ion Cl- Chlorine Ion ASP Neutral N ASP Neutral CA ASP Neutral C ASP Neutral HN ASP Neutral O ASP Neutral HA ASP Neutral CB ASP Neutral HB ASP Neutral CG ASP Neutral OD1 ASP Neutral OD2 ASP Neutral HD2 GLU Neutral N GLU Neutral CA GLU Neutral C GLU Neutral HN GLU Neutral O GLU Neutral HA GLU Neutral CB GLU Neutral HB GLU Neutral CG GLU Neutral HG GLU Neutral CD GLU Neutral OE1 GLU Neutral OE2 GLU Neutral HE2 LYS Neutral N LYS Neutral CA LYS Neutral C LYS Neutral HN LYS Neutral O LYS Neutral HA LYS Neutral CB LYS Neutral HB LYS Neutral CG LYS Neutral HG LYS Neutral CD LYS Neutral HD LYS Neutral CE LYS Neutral HE LYS Neutral NZ LYS Neutral HZ Glycine N Glycine CA Glycine C Glycine HN Glycine O Glycine HA Alanine N Alanine CA Alanine C Alanine HN Alanine O Alanine HA Alanine CB Alanine HB Valine CB Valine HB Valine CG Valine HG Leucine CB Leucine HB Leucine CG Leucine HG Leucine CD Leucine HD Isoleucine CB Isoleucine HB Isoleucine CG Isoleucine HG Isoleucine CG Isoleucine HG Isoleucine CD Isoleucine HD Serine CA Serine CB Serine HB Serine OG Serine HG Threonine CB Threonine HB Threonine CG Threonine HG Threonine O Threonine H Cysteine CA Cysteine CB Cysteine HB Cysteine SG Cysteine HG Cystine SG Proline N Proline CA Proline C Proline O Proline HA Proline CB Proline HB Proline CG Proline HG Proline CD Proline HD Phenylalanine CB Phenylalanine HB Phenylalanine CG Phenylalanine CD Phenylalanine HD Phenylalanine CE Phenylalanine HE Phenylalanine CZ Phenylalanine HZ Tyrosine CB Tyrosine HB Tyrosine CG Tyrosine CD Tyrosine HD Tyrosine CE Tyrosine HE Tyrosine CZ Tyrosine OH Tyrosine HH Tryptophan CB Tryptophan HB Tryptophan CG Tryptophan CD1 Tryptophan HD1 Tryptophan CD2 Tryptophan NE1 Tryptophan HE1 Tryptophan CE2 Tryptophan CE3 Tryptophan HE3 Tryptophan CZ2 Tryptophan HZ2 Tryptophan CZ3 Tryptophan HZ3 Tryptophan CH2 Tryptophan HH2 Histidine(+) CB Histidine(+) HB Histidine(+) CG Histidine(+) ND1 Histidine(+) HD1 Histidine(+) CD2 Histidine(+) HD2 Histidine(+) CE1 Histidine(+) HE1 Histidine(+) NE2 Histidine(+) HE2 Histidine/HID CB Histidine/HID HB Histidine/HID CG Histidine/HID ND1 Histidine/HID HD1 Histidine/HID CD2 Histidine/HID HD2 Histidine/HID CE1 Histidine/HID HE1 Histidine/HID NE2 Histidine/HIE CB Histidine/HIE HB Histidine/HIE CG Histidine/HIE ND1 Histidine/HIE CD2 Histidine/HIE HD2 Histidine/HIE CE1 Histidine/HIE HE1 Histidine/HIE NE2 Histidine/HIE HE2 Aspartate CB Aspartate HB Aspartate CG Aspartate OG Aspartic Acid CB Aspartic Acid HB Aspartic Acid CG Aspartic Acid OG Aspartic Acid OH Aspartic Acid HO Asparagine CB Asparagine HB Asparagine CG Asparagine OD1 Asparagine ND2 Asparagine HD2 Glutamate CB Glutamate HB Glutamate CG Glutamate HG Glutamate CD Glutamate OD Glutamine CB Glutamine HB Methionine CB Methionine HB Methionine CG Methionine HG Methionine SD Methionine CE Methionine HE Lysine CB Lysine HB Lysine CG Lysine HG Lysine CD Lysine HD Lysine CE Lysine HE Lysine NZ Lysine HN Arginine CB Arginine HB Arginine CG Arginine HG Arginine CD Arginine HD Arginine NE Arginine HE Arginine CZ Arginine NH Arginine HH Acetyl CH3 Acetyl H3C Acetyl C Acetyl O N-MeAmide N N-MeAmide HN N-MeAmide CH3 N-MeAmide H3C Amide NH2 Amide H2N N-Terminal NH3+ N-Terminal H3N+ C-Terminal COO- C-Terminal COO- N-Terminal PRO NH2+ N-Terminal PRO H2N+ N-Terminal PRO CA N-Terminal PRO C N-Terminal PRO O N-Terminal PRO HA N-Terminal PRO CD N-Terminal PRO HD CFCPcFcPCOCNNCNDNROCOAODOWSASDHHCFCPcFcPC3CWCOCNNCNPNANDNRN0NSOCOAOEOROSODP SASDHLF N CA C O CB CG CG1CG2CD CD1CD2CE CE1CE2CE3CH2CZ CZ2CZ3ND1ND2NE NE1NE2NH1NH2NZ OD OD1OD2OG OG1OH OE1OE2SD SG OXTAD1AD2AE1AE2P O1PO2PO5*C5*C4*O4*C3*O3*C2*O2*C1*C2 C4 C5 C6 C8 N1 N2 N3 N4 N6 N7 N9 O2 O4 O6 C5MC1 C5AC2AC2BC7 O3PO5TO3TCM1CM2CM3CM4CM5CM6CM7CM8CM9C3 C10C11C12C13C14C15C16O17O18C19N20C21O22O23C24H HA HB HG HG1HG2HD HD1HD2HE HE1HE2HE3HZ HZ1HZ2HZ3HH HH1HH2H5*H4*H3*H2*H1*HO2H1 H2 H21H22H3 H41H42H5 H6 H61H62H8 HO3H5THN1HN2HN3HN4HN5HN6HN7HN8HN9HM1HM2HM3HM4HM5HM6HM7HM8HM9H10H13H14H15H19H24HA HP H HB HB HC HC H H H H HR1HR2HR3HR3HS HA HC HC C CA CT1CT1CC CT1CT2CT3CT2CT2CP1CP2CP3CP1CP3CT2CT1CT2CT2CT2CT2CT2CH1CH1CH1CH2CH2CA CA CC CY CA CPTCPTCT2CC CT2CT3CT2CT2C CT3CT NH1NH2NH3N NP NR1NR2NR3NY NC2NC2O O OH1OH1OC OC S S SM HA HA HA HA1HA2HT H CD CT2CPACPBCPMC CM CS CE1CE2NPHOT OH1OB OS OM SS FE HE NE SODMG CLAPOTCALZN HL HL1HL2HL3HELCL CL1CL2CL2CL2CL3CL2CL2CL5CELNTLOSLOBLOSLO2LPL N CT C H O H1 N CT C H O H1 CT HC N CT C H O H1 CT HC CT HC CT HC N CT C H O H1 CT HC CT HC CT HC CT HC N CT C H O H1 CT HC CT HC CT HC CT HC N CT C H O H1 CT H1 OH HO N CT C H O H1 CT H1 OH HO CT HC N CT C H O H1 CT H1 SH HS N CT C H O H1 CT H1 S N CT C O H1 CT HC CT HC CT H1 N CT C H O H1 CT HC CA CA HA CA HA CA HA N CT C H O H1 CT HC CA CA HA CA HA C OH HO N CT C H O H1 CT HC C* CW H4 CB NA H CN CA HA CA HA CA HA CA HA N CT C H O H1 CT HC CC NA H CW H4 CR H5 NA H N CT C H O H1 CT HC CC NA H CV H4 CR H5 NB N CT C H O H1 CT HC CC NB CW H4 CR H5 NA H N CT C H O H1 CT HC C O2 N CT C H O H1 CT HC C O N H N CT C H O H1 CT HC CT HC C O2 N CT C H O H1 CT HC CT HC C O N H N CT C H O H1 CT HC CT H1 S CT H1 N CT C H O H1 CT HC CT HC CT HC CT HP N3 H N CT C H O H1 CT HC CT HC CT H1 N2 H CA N2 H N CT C H O H1 CT HC CT HC CT HP N3 H N CT C H O CT HC N CT C H O H1 CT HC CT HC C O C H O CT HC C O N H N H CT H1 N3 CT C H O H1 N3 CT C H O H1 N3 CT C H O H1 N3 CT C H O H1 N3 CT C H O H1 N3 CT C H O H1 N3 CT C H O H1 N3 CT C H O H1 N3 CT C H O H1 N3 CT C H O H1 CT HP N3 CT C H O H1 N3 CT C H O H1 N3 CT C H O H1 N3 CT C H O H1 N3 CT C H O H1 N3 CT C H O H1 N3 CT C H O H1 N3 CT C H O H1 N3 CT C H O H1 N3 CT C H O H1 N3 CT C H O H1 N3 CT C H O H1 N3 CT C H O H1 N3 CT C H O H1 N3 CT C H O N CT C H O2 H1 N CT C H O2 H1 N CT C H O2 H1 N CT C H O2 H1 N CT C H O2 H1 N CT C H O2 H1 N CT C H O2 H1 N CT C H O2 H1 N CT C H O2 H1 N CT C O2 H1 N CT C H O2 H1 N CT C H O2 H1 N CT C H O2 H1 N CT C H O2 H1 N CT C H O2 H1 N CT C H O2 H1 N CT C H O2 H1 N CT C H O2 H1 N CT C H O2 H1 N CT C H O2 H1 N CT C H O2 H1 N CT C H O2 H1 N CT C H O2 H1 N CT C H O2 H1 N CT C H O2 OW HW Li+Na+K+ Rb+Cs+Mg+Ca+Zn+Cl-N CT C H O H1 CT HC C O OH HO N CT C H O H1 CT HC CT HC C O OH HO N CT C H O H1 CT HC CT HC CT HC CT HP N3 H N CAC HNO H N CAC HNO H C H C H C H C H C H C H C H C H C H C H CAC H OHHOC H C H OHHOCAC H SHHSSSN CAC O H C H C H C H C H C C H C H C H C H C C H C H C OHHOC H C C H C N HNC C H C H C H C H C H C N HNC H C H N HNC H C N HNC H C H N C H C N C H C H N HNC H C O C H C O OHHOC H C O N HNC H C H C O C H C H C H S C H C H C H C H C H N HNC H C H C H N HNC N HNC H C O N HNC H N HNN H C O N HNCAC O H C H x c c1c2c3cacpcqcccdcecfcgchcxcycucvh1h2h3h4h5hahchnhohphshwhxf clbri n n1n2n3n4nanbncndnenfnhnoo ohosowp2p3p4p5pbpcpdpepfpxpys s2s4s6shsssxsyplaceholder wildcard C_Sp2 carbonyl group C_Sp C_Sp2 C_Sp3 pure aromatic Sp2 C C_Sp2 conn. rings biphenyl AC_Sp2 conn. rings biphenyl Bnon-pure aromatic C_sp2 Anon-pure aromatic C_sp2 BInner conjugated C_Sp2 AInner conjugated C_Sp2 BInner conjugated C_Sp AInner conjugated C_Sp BC_Sp3 in 3-membered ring C_Sp3 in 4-membered ring C_Sp2 in 3-membered ring C_Sp2 in 4-membered ring H -C_aliphatic- elecwd.gr. H -C_aliphatic- (el.wd.gr.)2H -C_aliphatic- (el.wd.gr.)3H -C_not_Sp3 - elecwd.gr. H -C_not_Sp3 - (el.wd.gr.)2H -C_ar H -C_aliphatic- (el.wd.gr.)0H -N H -O H -P H -S H -O-H (water) H -C-(X+) Fluorine Chlorine Bromine Iodine N_Sp2 amide group N_Sp N_Sp2 aliphatic- (X)2 N_Sp3 - (X)3 N_Sp3 - (X)4 N_Sp2 - (X)3 pure aromatic N_Sp2 non-pure aromatic N_Sp2 Anon-pure aromatic N_Sp2 BInner conjugated N_Sp2 AInner conjugated N_Sp2 BN_Sp3 amine-arom.ring(s) Nitro N O_Sp2 O_Sp3 OH O_Sp3 Ether and ester O_Sp3 in water P-(X)2, like P=C P_Sp3-(X)3, such as PH3 P_Sp2-(X)3, like O=P(CH3)2 P_Sp2-(X)4, like O=P(OH)3 pure aromatic P_Sp2 non-pure aromatic P_Sp2 Anon-pure aromatic P_Sp2 BInner conjugated P_Sp2 AInner conjugated P_Sp2 BP_Sp2-(X)3, conjugated AP_Sp2-(X)3, conjugated BS-X S, R1-S=R2, R1=S=R2 S-(X)3, 3 conn. atoms, S-(X)4, 4 conn. atoms. S_Sp3, -S-H S_Sp3, thio-ester and -etherS-(X)3, conjugated S-(X)4, conjugated O OM OA OW N NT NL NR NZ NE C CH1 CH2 CH3 CH4 CR1 HC H DUM S CU1+ CU2+ FE ZN2+ MG2+ CA2+ P AR F CL BR CMET OMET NA+ CL- CCHLCLCHL HCHLSDMSOCDMSOODMSO CCL4CLCL4 SI MNH3 MW IW OWT3 OWT4 O OM OA OW N NT NL NR5 NR5* NP C CH1 CH2 CH3 CR51 CR61 CB H HO HW HS S FE ZN NZ NE P OS CS1 NR6 NR6* CS2 SI NA K CL CA MG F CP2 CP3 CR5 CR6 HCR OWT3 OWT4 SD OD CD CHE MNH3 MW IW O OM OA OW N NT NL NR5 NR5* NP C CH1 CH2 CH3 CR51 CR61 CB H HO HW HS S FE ZN NZ NE P OS CS1 NR6 NR6* CS2 SI NA CL CA MG F CP2 CP3 CR5 CR6 HCR OWT3 OWT4 SD OD CD HC MNH3 MCH3 MW CHE CH3 CH2 IWO OM OA OW N NT NL NR NZ NE C CH1 CH2 CH3 CH4 CR1 HC H DUM S CU1+ CU2+ FE ZN2+ MG2+ CA2+ P AR F CL BR CMET OMET NA+ CL- CCHL CLCHLHCHL SDMSOCDMSOODMSOCCL4 CLCL4SI MNH3 MW IW OWT3 OWT4 O OM OA OW N NT NL NR5 NR5* NP C CH1 CH2 CH3 CR51 CR61 CB H HO HW HS S FE ZN NZ NE P OS CS1 NR6 NR6* CS2 SI NA K CL CA MG F CP2 CP3 CR5 CR6 HCR OWT3 OWT4 SD OD CD CHE MNH3 MW IW O OM OA OW N NT NL NR5 NR5* NP C CH1 CH2 CH3 CR51 CR61 CB H HO HW HS S FE ZN NZ NE P OS CS1 NR6 NR6* CS2 SI NA CL CA MG F CP2 CP3 CR5 CR6 HCR OWT3 OWT4 SD OD CD HC MNH3 MCH3 MW CHE CH3 CH2 IW carbonyl oxygen (C=O) carboxyl oxygen (CO-) hydroxyl, sugar or ester oxygen water oxygen peptide nitrogen (N or NH) terminal nitrogen (NH2) terminal nitrogen (NH3) aromatic nitrogen Arg NH (NH2) Arg NE (NH) bare carbon aliphatic or sugar CH-group aliphatic or sugar CH2-group aliphatic CH3-group methane aromatic CH-group hydrogen bound to carbon hydrogen not bound to carbon dummy atom sulfur copper (charge 1+) copper (charge 2+) iron (heme) zinc (charge 2+) magnesium (charge 2+) calcium (charge 2+) phosphor argon fluor (non-ionic) chlorine (non-ionic) bromine (non-ionic) CH3-group in methanol (solvent) oxygen in methanol (solvent) sodium (charge 1+) chlorine (charge 1-) carbon in chloroform (solvent) chloride in chloroform (solvent) hydrogen in chloroform (solvent) DMSO Sulphur (solvent) DMSO Carbon (solvent) DMSO Oxygen (solvent) carbon in CCl4 (solvent) chloride in CCl4 (solvent) silicon Dummy mass in rig. tetraed. NH3 grpDummy mass in rig. tyrosine rings Dummy particle in TIP4P etc. TIP3P WATER OXYGEN TIP4P WATER OXYGEN CARBONYL OXYGEN (C=O) CARBOXYL OXYGEN (CO-) HYDROXYL OXYGEN (OH) WATER OXYGEN PEPTIDE NITROGEN (N OR NH) TERMINAL NITROGEN (NH2) TERMINAL NITROGEN (NH3) AROMATIC N (5-RING,2 BONDS) AROMATIC N (5-RING,3 BONDS) PORPHYRIN NITROGEN BARE CARBON (PEPTIDE,C=O,C-N) ALIPHATIC CH-GROUP ALIPHATIC CH2-GROUP ALIPHATIC CH3-GROUP AROMATIC CH-GROUP (5-RING), united AROMATIC CH-GROUP (6-RING), united BARE CARBON (5-,6-RING) HYDROGEN BONDED TO NITROGEN HYDROXYL HYDROGEN WATER HYDROGEN HYDROGEN BONDED TO SULFUR SULFUR IRON ZINC ARG NH (NH2) ARG NE (NH) PHOSPHOR SUGAR OR ESTER OXYGEN SUGAR CH-GROUP AROMATIC N (6-RING,2 BONDS) AROMATIC N (6-RING,3 BONDS) SUGAR CH2-GROUP SILICON SODIUM (1+) POTASSIUM (1+) (Thesis Straatsma) CHLORINE (1-) CALCIUM (2+) MAGNESIUM (2+) FLUORINE (COV. BOUND) ALIPHATIC CH2-GROUP USING Ryckaert-ALIPHATIC CH3-GROUP USING Ryckaert-AROMATIC CH-GROUP (5-RING)+H AROMATIC C- bonded to H (6-RING)+H H attached to aromatic C (5 or 6 riTIP3P WATER OXYGEN TIP4P WATER OXYGEN DMSO Sulphur DMSO Oxygen DMSO Carbon HEME RING CARBON Dummy mass in rig. tetraed. NH3 grpDummy mass in rig. tyrosine rings Dummy particle in TIP4P etc. CARBONYL OXYGEN (C=O) CARBOXYL OXYGEN (CO-) HYDROXYL OXYGEN (OH) WATER OXYGEN PEPTIDE NITROGEN (N OR NH) TERMINAL NITROGEN (NH2) TERMINAL NITROGEN (NH3) AROMATIC N (5-RING,2 BONDS) AROMATIC N (5-RING,3 BONDS) PORPHYRIN NITROGEN BARE CARBON (PEPTIDE,C=O,C-N) ALIPHATIC CH-GROUP ALIPHATIC CH2-GROUP ALIPHATIC CH3-GROUP AROMATIC CH-GROUP (5-RING), united AROMATIC CH-GROUP (6-RING), united BARE CARBON (5-,6-RING) HYDROGEN BONDED TO NITROGEN HYDROXYL HYDROGEN WATER HYDROGEN HYDROGEN BONDED TO SULFUR SULFUR IRON ZINC ARG NH (NH2) ARG NE (NH) PHOSPHOR SUGAR OR ESTER OXYGEN SUGAR CH-GROUP AROMATIC N (6-RING,2 BONDS) AROMATIC N (6-RING,3 BONDS) SUGAR CH2-GROUP SILICON SODIUM (1+) CHLORINE (1-) CALCIUM (2+) MAGNESIUM (2+) FLUORINE (COV. BOUND) ALIPHATIC CH2-GROUP USING Ryckaert-ALIPHATIC CH3-GROUP USING Ryckaert-AROMATIC CH-GROUP (5-RING)+H AROMATIC C- bonded to H (6-RING)+H H attached to aromatic C (5 or 6 riTIP3P WATER OXYGEN TIP4P WATER OXYGEN DMSO Sulphur DMSO Oxygen DMSO Carbon H attached to aliphatic carbon Dummy mass in rig. tetraed. NH3 grpDummy mass in rig. tetraed. CH3 grpDummy mass in rig. tyrosine rings HEME RING CARBON HEME RING CARBON HEME RING CARBON Dummy particle in TIP4P etc. Ԛڿ`Ι?@f?<,iޱ? Ԛڿ` A??@f?<,?)\ǿ@߮? Ԛڿ`ff?@f?<,@pθ??@imԿ??mԿ?? Ԛڿ?@f?<,`k?@6e?0?{_ڿ?_ڿ? Ԛڿ?@f?<, ???&?@*?oԿF?@`尿 ? Ԛڿb?@f?<,@?`??{)\? Ԛڿ`ꣿ?@f?<,yǹ?b?q?@?4Ͽ@io? Ԛڿϕ??@f?<, ?Ƽ?@{`w?`+ӿ ? Ԛڿ ??@f?<,? X9K?qNп=?dh?@|@>?Z?ϕ?@*?@? Ԛڿ@*c?@f?<,k ?ŏ?5?@*? $?ſM?uq? ԚڿV?@f?<, l?-!?5?ReȿH? Ϳa2?z? Q ~? Ԛڿ(?@f?<,`?@zt@W[?¿fĿd? ҿ? տ8??ο`?zп !?=ɿ?@9#?`CֿT@}?@?`]?a2j?@*S`]ÿ ?`5X?rh(?ſ@? ԚڿN@??@f?<,? ?=@cؿZ? ?\?`T?@N?S ԚڿH?@f?<,rh?`vO~Wʢ??a?̿f?`?@5^?Tѿ ^?ׁ?+?W?+?@P@? ԚڿQI??@f?<,@,Ժ?ʿ 8g?`?`Di?S?+?W?`I?@?` Qڋ?`¥@?3 Ԛڿ+ei?@f?<,`µ?@}m?`?`B>?y64? 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