Mercurial > repos > jfb > promap
changeset 0:ec1bb9a71b77 draft default tip
Uploaded
| author | jfb |
|---|---|
| date | Thu, 19 Apr 2018 19:40:39 -0400 |
| parents | |
| children | |
| files | promap/._promap.xml promap/.shed.yml promap/last.dump.rda promap/promap.R promap/promap.xml promap/test-data/1-finedata.txt promap/test-data/2-finedata.txt promap/test-data/CoulambicOutput.csv promap/test-data/LJOutput.csv promap/test-data/Unshared Coulambic Data.csv promap/test-data/Unshared LJ Data.csv |
| diffstat | 11 files changed, 4905 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/promap/.shed.yml Thu Apr 19 19:40:39 2018 -0400 @@ -0,0 +1,8 @@ +categories: [Computational chemistry] +description: extracts shared interactions +homepage_url: https://pubs.acs.org/doi/abs/10.1021/ja507164a +long_description: This tool replicates something called Promap Org + +name: promap.R +owner: blank121 +remote_repository_url: https://github.umn.edu/blank121/Promap
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/promap/promap.R Thu Apr 19 19:40:39 2018 -0400 @@ -0,0 +1,389 @@ +# options(error = quote({ +# dump.frames(to.file=T, dumpto='last.dump') +# load('last.dump.rda') +# print(last.dump) +# q() +# })) + +#symdiff <- function( x, y) { setdiff( union(x, y), intersect(x, y))} + +# options(error = quote({dump.frames(to.file=TRUE); q()})) + +CoulambicOutput<-"CoulambicOutput.csv" +LJoutput<-"LJOutput.csv" + +args <- commandArgs() +#print(args) + +myinput <- gsub("--in=", "", args[grepl("--in=", args)]) +input<-lapply(myinput, function(x){read.fwf(file = x, widths=c(4,5,4,6,6,4,5,6,12,12,12))}) + +#input<-list(read.fwf(file = "1-finedata.txt", widths=c(4,5,4,6,6,4,5,6,12,12,12)),read.fwf(file = "2-finedata.txt", widths=c(4,5,4,6,6,4,5,6,12,12,12))) + +#print("hi") + +#myinput <- gsub("--in=", "", args[grepl("--in=", args)]) +#input<-list(read.fwf(file = "1-finedata.txt", widths=c(4,5,4,6,6,4,5,6,12,12,12)),read.fwf(file = "2-finedata.txt", widths=c(4,5,4,6,6,4,5,6,12,12,12))) +#input<-lapply(args[6:7], function(x){read.fwf(file = x, widths=c(4,5,4,6,6,4,5,6,12,12,12))}) + + +if(1==0){ +#theinputs<-lapply(input,function(x){as.data.frame(read.fwf(file=x,widths=c(4,5,4,6,6,4,5,6,12,12,12)))}) + + +#promap org +# Finedata1<-read.fwf(file = "testytestytest.txt", widths=c(4,5,4,6,6,4,5,6,12,12,12)) +# Finedata2<-read.fwf(file = "testytestytest.txt", widths=c(4,5,4,6,6,4,5,6,12,12,12)) +#View(Finedata1) +#these text files unfortunately since read at fixed width they include factors and blank spaces +#this code +#what this code does is first turn factors into characters, and then +#trim the whitespace from those characters and add the characters back in. So long as the data is always +#done this way, then it should work + +#what is in the text file: the colomns are these +#AA1 AA# Atom Atom# AA2 AA2# Atom2 Atom2# Dist Coul LJ +#So first I trim off white space using twimws, after finding which of the columns contain characters as opposed to numbers, +#so I trimws from the character columns. Then I put those trimmed columns back in. I only care about the following columns because +#they are the only ones that get trimmed: column 1 (AA1), column 3 (atom 1) column 5 (AA2) column 7 (atom 2) +#I do this for every fine data file +} +CHANGE<-input[1] +CHANGE<-as.data.frame(CHANGE) +emptystarter<-matrix(nrow=nrow(CHANGE),ncol=ncol(CHANGE)) + +ListOfMine<-list(emptystarter,emptystarter) + +#this for loop is simply to properly trim the whitespace out of the fixed width file, that is ALL IT DOES +for (y in 1:length(input)) { + ForToBeRearranging<-input[y] + ForToBeRearranging<-as.data.frame(ForToBeRearranging) + j<-sapply(ForToBeRearranging, is.factor) + ForToBeRearranging[j]<-lapply(ForToBeRearranging[j], as.character) + sight <- sapply(ForToBeRearranging,is.character) + #ForToBeRearranging <- cbind.data.frame(sapply(ForToBeRearranging[,sight],trimws,which="both"),ForToBeRearranging[,!sight]) + trimmed<-sapply(ForToBeRearranging[,sight],trimws,which="both") + ForToBeRearranging[,1]<-trimmed[,1] + ForToBeRearranging[,3]<-trimmed[,2] + ForToBeRearranging[,5]<-trimmed[,3] + ForToBeRearranging[,7]<-trimmed[,4] + # if (exists("ListOfMine")){ListOfMine[y]<-ForToBeRearranging} + # if (!exists("ListOfMine")){ListOfMine<-ForToBeRearranging} + ListOfMine[y]<-list(ForToBeRearranging) +} + +if (1==0){ +# j<-sapply(Finedata1, is.factor) +# Finedata1[j]<-lapply(Finedata1[j], as.character) +# sight <- sapply(Finedata1,is.character) +# #Finedata1 <- cbind.data.frame(sapply(Finedata1[,sight],trimws,which="both"),Finedata1[,!sight]) +# trimmed<-sapply(Finedata1[,sight],trimws,which="both") +# Finedata1[,1]<-trimmed[,1] +# Finedata1[,3]<-trimmed[,2] +# Finedata1[,5]<-trimmed[,3] +# Finedata1[,7]<-trimmed[,4] +# +# +# j<-sapply(Finedata2, is.factor) +# Finedata2[j]<-lapply(Finedata2[j], as.character) +# sight <- sapply(Finedata2,is.character) +# #Finedata2 <- cbind.data.frame(sapply(Finedata2[,sight],trimws,which="both"),Finedata2[,!sight]) +# trimmed<-sapply(Finedata2[,sight],trimws,which="both") +# Finedata2[,1]<-trimmed[,1] +# Finedata2[,3]<-trimmed[,2] +# Finedata2[,5]<-trimmed[,3] +# Finedata2[,7]<-trimmed[,4] + +#################################################################### +#PAGE ONE this is the average page, output chain 1, chain 2, average dist, average colambic, +#2SD+, 2SD-, MOE, then the same for LJ values +#################################################################### +#on and it's average between the two chains +# +# Distances<-cbind(Finedata1[,9],Finedata2[,9]) +# AverageDistance<-apply(Distances, 1, mean) +# +# Coulambic<-cbind(Finedata1[,10],Finedata2[,10]) +# AverageCoulombic<-apply(Coulambic, 1, mean) +# +# LenJones<-cbind(Finedata1[11],Finedata2[11]) +# AverageLJ<-apply(LenJones,1,mean) +# +# numerology<-Finedata1[,6] +# +# TotalEnergy<-AverageLJ+AverageCoulombic +# AllNumbers<-cbind.data.frame(numerology,TotalEnergy) +# +# TrueNumbers<-AllNumbers[order(AllNumbers$numerology,decreasing = FALSE),] +# head(TrueNumbers) +# plot(TrueNumbers) +# TrueNumbers[TrueNumbers$numerology==7,] +################################################################################# +#SO WHAT DOES IT NEED TO DO NOW +#SEPARATE THE COUL FROM JL, THEN FIND IN THE NUMEROUS CHAINS, ARE THERE ANY WITH TEH SAME AA NAME, AA# AND ATOM ID (ID MEANING O, C, OH) +################################################################################# +#maybe I need to do all this for distance as well? +# +# LJ1x<-Finedata1[11] +# LJ2x<-Finedata2[11] +# LJ1<-which(LJ1x<=(LJval)) +# LJ2<-which(LJ2x<=(LJval)) +# COUL1x<-Finedata1[10] +# COUL2x<-Finedata2[10] +# COUL1<-which(COUL1x<=Coulval) +# COUL2<-which(COUL2x<=Coulval) +# AA1namenumberID<-Finedata1[,c(1,2,3,5,6,7)] +# AA2namenumberID<-Finedata2[,c(1,2,3,5,6,7)] +# AA1values<-apply(AA1namenumberID,1,paste,collapse=" ") +# AA2values<-apply(AA1namenumberID,1,paste,collapse=" ") +# AA1valuesCOUL<-AA1values[COUL1] +# AA2valuesCOUL<-AA2values[COUL2] +# AA1valuesLJ<-AA1values[LJ1] +# AA2valuesLJ<-AA2values[LJ2] +} + + +#AA1 AA# Atom Atom# AA2 AA2# Atom2 Atom2# Dist Coul LJ +#take the amino acid names, amino acid numbers, and atoms and hold them in a vector +#take the LJ interactions from both files, find which of them are greater than a criteria value +#take the coulambic interactions from both files, find which of them are greater than a criteria value +LJs<-list() +Couls<-list() +AAIDs<-list() + +LJval=-.1 +Coulval=-.3 +AALJs<-list() +AAcoul<-list() + +combinedCoul<-c() +CombinedLJ<-c() + +UnsharedLJData<-list() +UnsharedLJPositions<-list() + +UnsharedCoulData<-list() +UnsharedCoulPositions<-list() + +for (z in 1:length(ListOfMine)) { + DamnThatDataIsFine<-ListOfMine[z] + DamnThatDataIsFine<-as.data.frame(DamnThatDataIsFine) + ThisLJ<-DamnThatDataIsFine[11] + ThisCoul<-DamnThatDataIsFine[10] + ThisLJ<-which(ThisLJ<=LJval) + ThisCoul<-which(ThisCoul<=Coulval) + + #what this does is extract the data, take the LJs and Couls and see which ones are greater than a given value + + LJs[z]<-list(ThisLJ) + Couls[z]<-list(ThisCoul) + #save those which are greater, save their POSITIONS + + ThisAAID<-DamnThatDataIsFine[,c(1,2,3,5,6,7)] + ThisAAID<-as.data.frame(ThisAAID) + AA1values<-apply(ThisAAID,1,paste,collapse=" ") + #take the IDs and paste them together so they can be comapred + #paste the vectors together so they can be compared + + AAnewvalues<-AA1values + + AA1valuesCOUL<-AAnewvalues[ThisCoul] + #find the amino acid names and numbers plus atom names for all the values that were greater than that coulambic value + AA1valuesLJ<-AAnewvalues[ThisLJ] + #do same as above for LJ + + AALJs[z]<-list(AA1valuesLJ) + AAcoul[z]<-list(AA1valuesCOUL) + if(z==1){ + previousLJ<-AA1valuesLJ + previousCoul<-AA1valuesCOUL + } + if (z>1){ + combinedCoul<-intersect(AA1valuesCOUL,previousCoul) + CombinedLJ<-intersect(AA1valuesLJ,previousLJ) + + previousCoul<-combinedCoul + previousLJ<-CombinedLJ + } + #these z ifs create the intersection to find only which LJ and Coul vals were shared between the things, then I just need to extract the + #positional values of those + #SO THESE ARE THE FULL NAMES OF THE SHARED VALUES, NO THEIR POSITIONAL MATRIX VALUES + if (z==length(ListOfMine)){ + for (w in 1:length(ListOfMine)) { + #setdif(x,y) means "what does x have that y doesn't?" + #in this loop I am taking the set difference of each input set, the difference between them and the union set created in the previous if + ThisData<-ListOfMine[w] + ThisData<-as.data.frame(ThisData) + ComparableData<-ThisData[,c(1,2,3,5,6,7)] + ComparableData<-apply(ComparableData,1,paste,collapse=" ") + + #so I think I'm going to do this the stupid but easy way. I will perform the setdif function. Then I will perform a function to see + #which positions are the different ones, then save those positions + #currently this includes BOTH THOSE THAT WERE < THE VALUE AND THOSE THAT WERE >VALUE BUT UNSHARED + TheseUnsharedCoul<-setdiff(ComparableData,combinedCoul) + TheseUnsharedLJ<-setdiff(ComparableData,CombinedLJ) + + CoulUnsharedPositions<-match(TheseUnsharedCoul,ComparableData) + LJUnsharedPositions<-match(TheseUnsharedLJ,ComparableData) + + UnsharedLJData[[w]]<-ThisData[LJUnsharedPositions,c(1,2,3,5,6,7,9,11)] + UnsharedLJPositions[[w]]<-LJUnsharedPositions + + UnsharedCoulData[[w]]<-ThisData[CoulUnsharedPositions,c(1,2,3,5,6,7,9,10)] + UnsharedCoulPositions[[w]]<-CoulUnsharedPositions + #AA1 AA# Atom Atom# AA2 AA2# Atom2 Atom2# Dist Coul LJ + } + } +} + + +ListOfLJ<-matrix(data=NA, nrow=length(CombinedLJ),ncol=length(ListOfMine)) +ListOfCouls<-matrix(data=NA, nrow=length(combinedCoul),ncol=length(ListOfMine)) +#this is a list of LJ vectors, IE the number of coulambs for that significant LJ interaction +#so what I have done is create the vector which stores the shared, signif LJ and Coul values, now I need to extract the numbers from those values + +for (b in 1:length(ListOfMine)) { + DamnThatDataIsFine<-ListOfMine[b] + DamnThatDataIsFine<-as.data.frame(DamnThatDataIsFine) + + ThisAAID<-DamnThatDataIsFine[,c(1,2,3,5,6,7)] + ThisAAID<-as.data.frame(ThisAAID) + AA1values<-apply(ThisAAID,1,paste,collapse=" ") + + LJforthisloop<-which(AA1values %in% CombinedLJ) + #find the indexes of the shared LJ values + + LJEnergies<-DamnThatDataIsFine[LJforthisloop,11] + #LJs are in the 11th column + + CoulambsForThisLoop<-which(AA1values %in% combinedCoul) + CoulEnergies<-DamnThatDataIsFine[CoulambsForThisLoop,10] + #same as above, Couls are in 10th column + + ListOfLJ[,b]<-LJEnergies + ListOfCouls[,b]<-CoulEnergies +} + +Coulmeans<-apply(ListOfCouls,1,mean) +LJmeans<-apply(ListOfLJ,1,mean) + +CoulSD<-apply(ListOfCouls,1,sd) +LJSD<-apply(ListOfLJ, 1, sd) +#take the mean and SD + +if(1==0){ +# whichweresharedCOUL<-list() +# CoulNumbers<-list() +# whichweresharedLJ<-list() +# LJnumbers<-list() +# +# +# +# for (a in 1:length(ListOfMine)) { +# thislist<-ListOfMine[a] +# thislist<-as.data.frame(thislist) +# +# #sharedcouls<-which(AAcoul[1] %in% CombinedCoul) +# #sharedcouls<-match(AAcoul[1],CombinedCoul) +# TheseCouls<-(AAcoul[a]) +# names(TheseCouls)<-Couls[a] +# +# sharedcouls<-TheseCouls[TheseCouls %in% CombinedCoul] +# sharedcouls<-as.data.frame(sharedcouls) +# CoulToTheTouch<-thislist[sharedcouls,10] +# +# sharedLJs<-which(AALJs %in% CombinedLJ) +# LJtothetouch<-thislist[sharedLJs,11] +# +# +# } + # + # Ctobemeaned<-cbind(Finedata2[whichwereshared2coul,10],Finedata1[whichwereshared1coul,10]) + # cmean<-apply(Ctobemeaned,1,mean) + # csd<-apply(Ctobemeaned,1,sd) + # + # LJtobemeaned<-cbind(Finedata2[whichwereshared2LJ,11],Finedata1[whichwereshared1LJ,11]) + # LJmean<-apply(LJtobemeaned,1,mean) + # LJsd<-apply(LJtobemeaned,1,sd) + #take the mean and SD of the values that were extracted from both input files + + OutputCoul<-cbind(Finedata1[whichwereshared1coul,c(1,2,3,5,6,7,10)],Finedata2[whichwereshared2coul,10],cmean,csd) + OutputLJ<-cbind(Finedata1[whichwereshared1LJ,c(1,2,3,5,6,7,11)],Finedata2[whichwereshared2LJ,11],LJmean,LJsd) + + #create output + +} + +#THERE ARE TWO OUTPUTS, ONE FOR COUL AND ONE FOR LJ +#here I create the output files, they will have everything with the colnames as seen below + +asdf<-1:10 +OutputCoul<-data.frame(matrix(asdf,ncol = 10)) +OutputLJ<-data.frame(matrix(asdf,ncol = 10)) + +colnames(OutputCoul)<-c("First Amino Acid", "First AA number", "First AA atom", "Second Amino Acid", "Second AA number", "Second AA atom", + "First Coulambic Value", "Second Coulambic Value", "Coulambic Mean", "Coulambic SD") +colnames(OutputLJ)<-c("First Amino Acid", "First AA number", "First AA atom", "Second Amino Acid", "Second AA number", "Second AA atom", + "First LJ Value", "Second LJ Value", "LJ mean", "LJ SD") + +#so what I need to do is stringsplit the AA IDs, then add them to the table, then add the values, the means and the SDs, for both coul and LJ +for (e in 1:length(combinedCoul)) { + myCOUL<-combinedCoul[e] + myCOUL<-unlist(strsplit(myCOUL, split="\\s+")) + outputhere<-c(myCOUL,ListOfCouls[e,],Coulmeans[e],CoulSD[e]) + OutputCoul<-rbind(OutputCoul,outputhere) +} +OutputCoul<-OutputCoul[2:nrow(OutputCoul),] + +for (e in 1:length(CombinedLJ)) { + myLJ<-CombinedLJ[e] + myLJ<-unlist(strsplit(myLJ, split="\\s+")) + outputhere<-c(myLJ,ListOfLJ[e,],LJmeans[e],LJSD[e]) + OutputLJ<-rbind(OutputLJ,outputhere) +} +OutputLJ<-OutputLJ[2:nrow(OutputLJ),] + +write.table(x=OutputCoul, file=CoulambicOutput, sep=",",row.names = FALSE, col.names = TRUE) +write.table(x=OutputLJ, file=LJoutput, sep=",",row.names = FALSE, col.names = TRUE) + + + + +# UnsharedLJData<-list() +# UnsharedLJPositions<-list() +# +# UnsharedCoulData<-list() +# UnsharedCoulPositions<-list() + + + +name<-"UnsharedCoulambicData.csv" +name2<-"UnsharedLJData.csv" + + +Header<-rep(" ",times=8) +CoulHead<-c("First Amino Acid","First AA Number","First Atom Name","Second Amino Acid","Second AA Number","Second Atom Name","Distance","Coulambic Value") +LJHead<-c("First Amino Acid","First AA Number","First Atom Name","Second Amino Acid","Second AA Number","Second Atom Name","Distance","LJ Value") + +CoulHead<-rbind(Header,CoulHead) +LJHead<-rbind(Header,LJHead) + +write.table(x=CoulHead,file = name,row.names = FALSE,col.names = FALSE,append = TRUE,sep = ",") +write.table(x=LJHead,file = name2,row.names = FALSE,col.names = FALSE,append = TRUE,sep = ",") + +for (g in 1:length(UnsharedCoulData)) { + Seperator<-"Input Number " + Seperator<-paste0(Seperator,g) + + write.table(x=Seperator,file = name,sep = ",",row.names = FALSE,col.names = FALSE,append = TRUE) + write.table(x=Seperator,file = name2,sep = ",",row.names = FALSE,col.names = FALSE,append = TRUE) + + LJdata<-UnsharedLJData[g] + LJdata<-as.data.frame(LJdata) + + CoulData<-UnsharedCoulData[g] + CoulData<-as.data.frame(CoulData) + + write.table(x=CoulData,file = name,sep = ",",row.names = FALSE,col.names = FALSE,append = TRUE) + write.table(x=LJdata,file = name2,sep = ",",row.names = FALSE,col.names = FALSE,append = TRUE) +}
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/promap/promap.xml Thu Apr 19 19:40:39 2018 -0400 @@ -0,0 +1,38 @@ +<tool id="Promap_R" name="Promap" version="0.5.0"> + <description>Extracts shared interactions</description> + <requirements> + <requirement type="package">R</requirement> + </requirements> + <command detect_errors="aggressive"><![CDATA[ + Rscript '$__tool_directory__/promap.R' + --in='$input' + #for $m in $moreinput + --in='${m.input2}' + #end for + ]]></command> + <inputs> + <param name="input" type="data" format="txt" label="Fine Data" help="Put in your fine data one file at a time"/> + <repeat name="moreinput" min="1" title="Fine Data"> + <param name="input2" type="data" format="txt" label="Fine Data" help="Put in your fine data one file at a time"/> + </repeat> + </inputs> + <outputs> + <data format="csv" name="CoulOutputs" from_work_dir="CoulambicOutput.csv" label="Coulombic Output.csv"/> + <data format="csv" name="LJOutputs" from_work_dir="LJOutput.csv" label="LJ Output.csv"/> + <data format="csv" name="UnsharedCoulOutputs" from_work_dir="UnsharedCoulambicData.csv" label="Unshared Coulombic Output.csv"/> + <data format="csv" name="UnsharedLJOutputs" from_work_dir="UnsharedLJData.csv" label="Unshared LJ Output.csv"/> + </outputs> + <tests> + <test> + <param name="Data1" ftype="txt" file="1-finedata.txt"/> + <param name="Data2" ftype="txt" file="2-finedata.txt"/> + <output name="CoulOutputs" ftype="txt" value="CoulambicOutput.csv"/> + <output name="LJOutputs" ftype="fasta" value="LJOutput.fasta"/> + </test> + </tests> + + + <help><![CDATA[ + Promap looks at atom-atom interactions that were discovered by OpenContant, and it gives to the user which interactions where shared and which were not between multiple snapshots or multiple isoforms + ]]></help> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/promap/test-data/1-finedata.txt Thu Apr 19 19:40:39 2018 -0400 @@ -0,0 +1,980 @@ +ASP 1 CG 6 ASP 1 N 1 0.752E+00 -0.512E+00 -0.582E-02 +ASP 1 CG 6 ASP 1 O 4 0.492E+00 -0.113E+01 -0.589E-01 +ASP 1 CG 6 ASP 1 OD1 7 0.982E+00 -0.430E+00 -0.101E-02 +ASP 1 CG 6 ASP 1 OD2 8 0.100E+01 -0.417E+00 -0.891E-03 +ASP 1 CG 6 ALA 2 N 12 0.548E+00 -0.712E+00 -0.374E-01 +ASP 1 CG 6 ALA 2 O 15 0.694E+00 -0.593E+00 -0.803E-02 +ASP 1 CG 6 ALA 2 CB 16 0.384E+00 -0.969E+00 -0.157E+00 +ASP 1 CG 6 GLU 3 N 22 0.678E+00 -0.473E+00 -0.108E-01 +ASP 1 CG 6 GLU 3 O 25 0.789E+00 -0.498E+00 -0.371E-02 +ASP 1 CG 6 GLU 3 OE1 29 0.900E+00 -0.555E+00 -0.169E-02 +ASP 1 CG 6 GLU 3 OE2 30 0.935E+00 -0.523E+00 -0.135E-02 +ASP 1 CG 6 ARG 5 NH1 66 0.103E+01 -0.377E+00 -0.891E-03 +ASP 1 OD1 7 ASP 1 C 3 0.561E+00 -0.723E+00 -0.280E-01 +ASP 1 OD1 7 ASP 1 CG 6 0.933E+00 -0.465E+00 -0.137E-02 +ASP 1 OD1 7 ALA 2 C 14 0.639E+00 -0.705E+00 -0.131E-01 +ASP 1 OD1 7 ALA 2 CB 16 0.392E+00 0.900E+00 -0.201E+00 +ASP 1 OD1 7 ALA 2 HN 17 0.647E+00 -0.354E+00 -0.341E-03 +ASP 1 OD1 7 ALA 2 HB2 20 0.321E+00 -0.516E+00 -0.919E-01 +ASP 1 OD1 7 ALA 2 HB3 21 0.377E+00 -0.334E+00 -0.526E-01 +ASP 1 OD1 7 GLU 3 C 24 0.905E+00 -0.308E+00 -0.164E-02 +ASP 1 OD1 7 GLU 3 CD 28 0.957E+00 -0.459E+00 -0.117E-02 +ASP 1 OD1 7 GLU 3 HN 31 0.694E+00 -0.321E+00 -0.223E-03 +ASP 1 OD2 8 ASP 1 C 3 0.485E+00 -0.101E+01 -0.635E-01 +ASP 1 OD2 8 ASP 1 O 4 0.419E+00 0.165E+01 -0.149E+00 +ASP 1 OD2 8 ASP 1 CG 6 0.828E+00 -0.564E+00 -0.279E-02 +ASP 1 OD2 8 ALA 2 CA 13 0.428E+00 0.874E-01 -0.138E+00 +ASP 1 OD2 8 ALA 2 C 14 0.561E+00 -0.929E+00 -0.279E-01 +ASP 1 OD2 8 ALA 2 CB 16 0.341E+00 0.131E+01 -0.220E+00 +ASP 1 OD2 8 ALA 2 HN 17 0.552E+00 -0.498E+00 -0.882E-03 +ASP 1 OD2 8 ALA 2 HA 18 0.408E+00 -0.427E+00 -0.281E-01 +ASP 1 OD2 8 ALA 2 HB2 20 0.252E+00 -0.103E+01 0.619E+00 +ASP 1 OD2 8 ALA 2 HB3 21 0.371E+00 -0.348E+00 -0.565E-01 +ASP 1 OD2 8 GLU 3 C 24 0.815E+00 -0.366E+00 -0.306E-02 +ASP 1 OD2 8 GLU 3 CD 28 0.830E+00 -0.577E+00 -0.275E-02 +ASP 1 OD2 8 GLU 3 HN 31 0.572E+00 -0.480E+00 -0.712E-03 +ASP 1 OD2 8 ARG 5 CZ 65 0.997E+00 -0.319E+00 -0.917E-03 +GLU 3 CD 28 GLU 3 O 25 0.100E+01 -0.347E+00 -0.881E-03 +GLU 3 CD 28 ARG 5 NH1 66 0.900E+00 -0.474E+00 -0.199E-02 +GLU 3 CD 28 ARG 5 NH2 67 0.968E+00 -0.423E+00 -0.128E-02 +GLU 3 OE1 29 ARG 52HH1 78 0.881E+00 -0.302E+00 -0.534E-04 +GLU 3 OE2 30 ALA 2 C 14 0.104E+01 -0.343E+00 -0.730E-03 +GLU 3 OE2 30 ARG 5 CZ 65 0.870E+00 -0.446E+00 -0.208E-02 +GLU 3 OE2 30 ARG 51HH1 77 0.821E+00 -0.339E+00 -0.812E-04 +GLU 3 OE2 30 ARG 52HH1 78 0.681E+00 -0.479E+00 -0.249E-03 +GLU 3 OE2 30 ARG 52HH2 80 0.756E+00 -0.393E+00 -0.133E-03 +PHE 4 C 39 ARG 5 NH1 66 0.864E+00 -0.363E+00 -0.255E-02 +PHE 4 HE1 54 GLU 3 O 25 0.422E+00 -0.325E+00 -0.274E-01 +ARG 5 C 59 GLU 3 O 25 0.921E+00 -0.377E+00 -0.147E-02 +ARG 5 C 59 ARG 5 NH1 66 0.709E+00 -0.689E+00 -0.825E-02 +ARG 5 C 59 ARG 5 NH2 67 0.852E+00 -0.495E+00 -0.276E-02 +ARG 5 CG 62 ARG 5 NH1 66 0.437E+00 -0.333E-01 -0.138E+00 +ARG 5 NE 64 ALA 2 O 15 0.771E+00 -0.304E+00 -0.520E-02 +ARG 5 NE 64 GLU 3 N 22 0.572E+00 -0.422E+00 -0.360E-01 +ARG 5 NE 64 GLU 3 O 25 0.528E+00 -0.707E+00 -0.486E-01 +ARG 5 NE 64 GLU 3 OE1 29 0.752E+00 -0.471E+00 -0.603E-02 +ARG 5 NE 64 GLU 3 OE2 30 0.907E+00 -0.342E+00 -0.197E-02 +ARG 5 NE 64 ARG 5 NH1 66 0.481E+00 -0.102E+01 -0.953E-01 +ARG 5 NE 64 ARG 5 NH2 67 0.588E+00 -0.642E+00 -0.304E-01 +ARG 5 CZ 65 ASP 1 O 4 0.749E+00 -0.351E+00 -0.507E-02 +ARG 5 CZ 65 ALA 2 N 12 0.644E+00 -0.382E+00 -0.146E-01 +ARG 5 CZ 65 ALA 2 O 15 0.702E+00 -0.441E+00 -0.750E-02 +ARG 5 CZ 65 ALA 2 CB 16 0.523E+00 -0.342E+00 -0.441E-01 +ARG 5 CZ 65 GLU 3 N 22 0.525E+00 -0.622E+00 -0.473E-01 +ARG 5 CZ 65 GLU 3 O 25 0.519E+00 -0.897E+00 -0.439E-01 +ARG 5 CZ 65 GLU 3 OE1 29 0.735E+00 -0.600E+00 -0.570E-02 +ARG 5 CZ 65 GLU 3 OE2 30 0.869E+00 -0.447E+00 -0.210E-02 +ARG 5 CZ 65 ARG 5 NH1 66 0.569E+00 -0.840E+00 -0.300E-01 +ARG 5 CZ 65 ARG 5 NH2 67 0.664E+00 -0.607E+00 -0.122E-01 +ARG 5 NH1 66 ASP 1 C 3 0.780E+00 -0.350E+00 -0.467E-02 +ARG 5 NH1 66 ALA 2 C 14 0.621E+00 -0.701E+00 -0.180E-01 +ARG 5 NH1 66 GLU 3 C 24 0.656E+00 -0.517E+00 -0.131E-01 +ARG 5 NH1 66 GLU 3 CD 28 0.878E+00 -0.494E+00 -0.230E-02 +ARG 5 NH1 66 GLU 3 HN 31 0.498E+00 -0.621E+00 -0.223E-02 +ARG 5 NH1 66 PHE 4 C 39 0.972E+00 -0.301E+00 -0.125E-02 +ARG 5 NH1 66 ARG 5 NE 64 0.876E+00 -0.301E+00 -0.287E-02 +ARG 5 NH1 66 ARG 5 CZ 65 0.774E+00 -0.454E+00 -0.491E-02 +ARG 5 NH1 66 ARG 51HH1 77 0.689E+00 -0.390E+00 -0.318E-03 +ARG 5 NH1 66 ARG 52HH1 78 0.606E+00 -0.506E+00 -0.683E-03 +ARG 5 NH1 66 ARG 52HH2 80 0.731E+00 -0.349E+00 -0.224E-03 +ARG 5 NH2 67 ASP 1 C 3 0.624E+00 -0.540E+00 -0.176E-01 +ARG 5 NH2 67 ASP 1 CG 6 0.879E+00 -0.480E+00 -0.229E-02 +ARG 5 NH2 67 ALA 2 CA 13 0.435E+00 0.785E-01 -0.141E+00 +ARG 5 NH2 67 ALA 2 C 14 0.510E+00 -0.108E+01 -0.554E-01 +ARG 5 NH2 67 ALA 2 CB 16 0.445E+00 0.612E+00 -0.128E+00 +ARG 5 NH2 67 ALA 2 HN 17 0.564E+00 -0.445E+00 -0.105E-02 +ARG 5 NH2 67 ALA 2 HA 18 0.338E+00 -0.662E+00 -0.757E-01 +ARG 5 NH2 67 ALA 2 HB2 20 0.380E+00 -0.308E+00 -0.575E-01 +ARG 5 NH2 67 GLU 3 N 22 0.469E+00 0.984E+00 -0.108E+00 +ARG 5 NH2 67 GLU 3 C 24 0.599E+00 -0.624E+00 -0.222E-01 +ARG 5 NH2 67 GLU 3 CD 28 0.700E+00 -0.739E+00 -0.889E-02 +ARG 5 NH2 67 GLU 3 HN 31 0.379E+00 -0.123E+01 -0.111E-01 +ARG 5 NH2 67 PHE 4 C 39 0.930E+00 -0.323E+00 -0.164E-02 +ARG 5 NH2 67 ARG 5 NE 64 0.747E+00 -0.397E+00 -0.741E-02 +ARG 5 NH2 67 ARG 5 CZ 65 0.644E+00 -0.646E+00 -0.146E-01 +ARG 5 NH2 67 ARG 51HH1 77 0.615E+00 -0.492E+00 -0.630E-03 +ARG 5 NH2 67 ARG 52HH1 78 0.512E+00 -0.737E+00 -0.187E-02 +ARG 5 NH2 67 ARG 51HH2 79 0.709E+00 -0.369E+00 -0.268E-03 +ARG 5 NH2 67 ARG 52HH2 80 0.577E+00 -0.563E+00 -0.916E-03 +ARG 5 HE 76 ARG 5 NH1 66 0.409E+00 -0.394E+00 -0.707E-02 +ARG 51HH1 77 GLU 3 O 25 0.578E+00 -0.486E+00 -0.668E-03 +ARG 51HH1 77 ARG 5 NH1 66 0.698E+00 -0.380E+00 -0.293E-03 +ARG 52HH1 78 ALA 2 O 15 0.703E+00 -0.303E+00 -0.205E-03 +ARG 52HH1 78 ALA 2 CB 16 0.467E+00 -0.309E+00 -0.320E-02 +ARG 52HH1 78 GLU 3 N 22 0.575E+00 -0.350E+00 -0.935E-03 +ARG 52HH1 78 GLU 3 O 25 0.577E+00 -0.488E+00 -0.676E-03 +ARG 52HH1 78 GLU 3 OE1 29 0.845E+00 -0.323E+00 -0.685E-04 +ARG 52HH1 78 ARG 5 NH1 66 0.752E+00 -0.330E+00 -0.188E-03 +ARG 51HH2 79 ASP 1 O 4 0.637E+00 -0.333E+00 -0.371E-03 +ARG 51HH2 79 ALA 2 N 12 0.528E+00 -0.405E+00 -0.156E-02 +ARG 51HH2 79 ALA 2 O 15 0.634E+00 -0.372E+00 -0.382E-03 +ARG 51HH2 79 GLU 3 N 22 0.462E+00 -0.582E+00 -0.345E-02 +ARG 51HH2 79 GLU 3 O 25 0.536E+00 -0.574E+00 -0.105E-02 +ARG 51HH2 79 GLU 3 OE1 29 0.571E+00 -0.692E+00 -0.716E-03 +ARG 51HH2 79 GLU 3 OE2 30 0.723E+00 -0.427E+00 -0.175E-03 +ARG 51HH2 79 ARG 5 NH1 66 0.519E+00 -0.716E+00 -0.173E-02 +ARG 51HH2 79 ARG 5 NH2 67 0.551E+00 -0.625E+00 -0.122E-02 +ARG 52HH2 80 ASP 1 O 4 0.555E+00 -0.448E+00 -0.848E-03 +ARG 52HH2 80 ALA 2 N 12 0.480E+00 -0.508E+00 -0.275E-02 +ARG 52HH2 80 ALA 2 O 15 0.599E+00 -0.421E+00 -0.541E-03 +ARG 52HH2 80 ALA 2 CB 16 0.373E+00 -0.549E+00 -0.118E-01 +ARG 52HH2 80 GLU 3 N 22 0.467E+00 -0.566E+00 -0.323E-02 +ARG 52HH2 80 GLU 3 O 25 0.553E+00 -0.534E+00 -0.865E-03 +ARG 52HH2 80 GLU 3 OE1 29 0.652E+00 -0.522E+00 -0.323E-03 +ARG 52HH2 80 GLU 3 OE2 30 0.762E+00 -0.387E+00 -0.127E-03 +ARG 52HH2 80 ARG 5 NH1 66 0.664E+00 -0.419E+00 -0.395E-03 +ARG 52HH2 80 ARG 5 NH2 67 0.717E+00 -0.361E+00 -0.251E-03 +HIS 6 N 81 ARG 5 CZ 65 0.782E+00 -0.342E+00 -0.460E-02 +HIS 6 N 81 ARG 51HH1 77 0.667E+00 -0.320E+00 -0.387E-03 +HIS 6 N 81 ARG 52HH1 78 0.629E+00 -0.361E+00 -0.551E-03 +HIS 6 C 83 ARG 5 O 60 0.916E+00 -0.337E+00 -0.153E-02 +HIS 6 C 83 ARG 5 NH1 66 0.660E+00 -0.720E+00 -0.127E-01 +HIS 6 C 83 ARG 5 NH2 67 0.762E+00 -0.545E+00 -0.537E-02 +HIS 6 O 84 ARG 5 C 59 0.958E+00 -0.317E+00 -0.117E-02 +HIS 6 O 84 ARG 5 NE 64 0.692E+00 -0.354E+00 -0.990E-02 +HIS 6 O 84 ARG 5 CZ 65 0.616E+00 -0.546E+00 -0.162E-01 +HIS 6 O 84 ARG 51HH1 77 0.558E+00 -0.467E+00 -0.821E-03 +HIS 6 O 84 ARG 52HH1 78 0.511E+00 -0.571E+00 -0.139E-02 +HIS 6 O 84 ARG 52HH2 80 0.611E+00 -0.384E+00 -0.477E-03 +HIS 6 HN 91 ARG 5 NH1 66 0.610E+00 -0.360E+00 -0.658E-03 +ASP 7 N 98 ARG 5 C 59 0.101E+01 -0.309E+00 -0.101E-02 +ASP 7 N 98 ARG 5 CZ 65 0.794E+00 -0.352E+00 -0.420E-02 +ASP 7 CG 103 ARG 5 O 60 0.841E+00 -0.436E+00 -0.255E-02 +ASP 7 CG 103 ARG 5 NH1 66 0.746E+00 -0.638E+00 -0.610E-02 +ASP 7 CG 103 ARG 5 NH2 67 0.756E+00 -0.623E+00 -0.563E-02 +ASP 7 CG 103 HIS 6 N 81 0.996E+00 -0.304E+00 -0.109E-02 +ASP 7 CG 103 SER 8 OG 115 0.968E+00 -0.385E+00 -0.121E-02 +ASP 7 OD1 104 ARG 5 C 59 0.874E+00 -0.505E+00 -0.202E-02 +ASP 7 OD1 104 ARG 5 NE 64 0.804E+00 -0.371E+00 -0.407E-02 +ASP 7 OD1 104 ARG 5 CZ 65 0.806E+00 -0.450E+00 -0.329E-02 +ASP 7 OD1 104 ARG 51HH1 77 0.808E+00 -0.309E+00 -0.893E-04 +ASP 7 OD1 104 SER 8 HG 120 0.794E+00 -0.364E+00 0.000E+00 +ASP 7 OD2 105 ARG 5 C 59 0.910E+00 -0.473E+00 -0.159E-02 +ASP 7 OD2 105 ARG 5 NE 64 0.702E+00 -0.476E+00 -0.911E-02 +ASP 7 OD2 105 ARG 5 CZ 65 0.691E+00 -0.598E+00 -0.823E-02 +ASP 7 OD2 105 ARG 51HH1 77 0.742E+00 -0.360E+00 -0.150E-03 +ASP 7 OD2 105 ARG 52HH1 78 0.734E+00 -0.368E+00 -0.159E-03 +ASP 7 OD2 105 ARG 51HH2 79 0.697E+00 -0.405E+00 -0.217E-03 +ASP 7 OD2 105 ARG 52HH2 80 0.709E+00 -0.393E+00 -0.197E-03 +ASP 7 OD2 105 SER 8 HG 120 0.879E+00 -0.306E+00 0.000E+00 +SER 8 O 113 HIS 13 C 182 0.959E+00 -0.315E+00 -0.116E-02 +GLY 9 C 123 HIS 13 O 183 0.723E+00 -0.407E+00 -0.625E-02 +GLY 9 O 124 HIS 13 C 182 0.855E+00 -0.332E+00 -0.231E-02 +TYR 10 N 128 HIS 13 C 182 0.735E+00 -0.415E+00 -0.668E-02 +TYR 10 C 130 ARG 5 O 60 0.918E+00 -0.315E+00 -0.150E-02 +TYR 10 C 130 HIS 13 N 180 0.774E+00 -0.384E+00 -0.490E-02 +TYR 10 C 130 HIS 13 O 183 0.487E+00 -0.102E+01 -0.626E-01 +TYR 10 C 130 HIS 13 ND1 186 0.509E+00 -0.736E+00 -0.565E-01 +TYR 10 C 130 HIS 14 N 197 0.706E+00 -0.456E+00 -0.848E-02 +TYR 10 C 130 LYS 16 O 234 0.928E+00 -0.302E+00 -0.141E-02 +TYR 10 O 131 HIS 13 C 182 0.530E+00 -0.887E+00 -0.388E-01 +TYR 10 O 131 HIS 13 O 183 0.431E+00 0.117E+01 -0.128E+00 +TYR 10 O 131 HIS 13 CG 185 0.545E+00 -0.350E+00 -0.332E-01 +TYR 10 O 131 HIS 13 ND1 186 0.434E+00 0.919E+00 -0.143E+00 +TYR 10 O 131 HIS 13 HD1 194 0.369E+00 -0.530E+00 -0.960E-02 +TYR 10 O 131 HIS 14 C 199 0.811E+00 -0.375E+00 -0.316E-02 +TYR 10 O 131 LYS 16 C 233 0.893E+00 -0.350E+00 -0.178E-02 +TYR 10 CB 132 HIS 13 O 183 0.452E+00 0.102E+00 -0.104E+00 +TYR 10 CB 132 HIS 13 ND1 186 0.397E+00 0.114E+00 -0.200E+00 +TYR 10 CB 132 HIS 13 CE1 188 0.401E+00 -0.680E-02 -0.147E+00 +TYR 10 CB 132 HIS 13 NE2 189 0.461E+00 0.180E-01 -0.107E+00 +TYR 10 CD1 134 PHE 4 CE1 45 0.396E+00 0.150E+00 -0.134E+00 +TYR 10 CE1 136 PHE 4 CE1 45 0.377E+00 0.170E+00 -0.139E+00 +TYR 10 CZ 138 PHE 4 CE1 45 0.405E+00 -0.159E+00 -0.127E+00 +TYR 10 OH 139 PHE 4 CD1 43 0.445E+00 0.135E+00 -0.109E+00 +TYR 10 OH 139 ARG 5 C 59 0.803E+00 -0.337E+00 -0.371E-02 +TYR 10 OH 139 ARG 5 CZ 65 0.664E+00 -0.373E+00 -0.115E-01 +TYR 10 OH 139 ARG 51HH1 77 0.503E+00 -0.472E+00 -0.179E-02 +TYR 10 OH 139 ARG 52HH1 78 0.544E+00 -0.394E+00 -0.112E-02 +TYR 10 HH 148 ARG 5 O 60 0.652E+00 -0.310E+00 0.000E+00 +TYR 10 HH 148 ARG 5 NH1 66 0.465E+00 -0.786E+00 0.000E+00 +TYR 10 HH 148 ARG 5 NH2 67 0.657E+00 -0.362E+00 0.000E+00 +GLU 11 N 149 HIS 13 C 182 0.707E+00 -0.387E+00 -0.839E-02 +GLU 11 C 151 HIS 13 O 183 0.652E+00 -0.404E+00 -0.116E-01 +GLU 11 O 152 HIS 13 C 182 0.865E+00 -0.379E+00 -0.215E-02 +GLU 11 O 152 HIS 14 C 199 0.975E+00 -0.313E+00 -0.105E-02 +GLU 11 O 152 LYS 16 C 233 0.101E+01 -0.326E+00 -0.850E-03 +GLU 11 CD 155 HIS 13 O 183 0.101E+01 -0.307E+00 -0.855E-03 +GLU 11 CD 155 GLU 22 OE2 346 0.101E+01 -0.475E+00 -0.829E-03 +VAL 12 N 164 HIS 13 C 182 0.657E+00 -0.476E+00 -0.130E-01 +VAL 12 N 164 HIS 14 C 199 0.798E+00 -0.329E+00 -0.407E-02 +VAL 12 C 166 HIS 13 N 180 0.720E+00 -0.315E+00 -0.754E-02 +VAL 12 C 166 HIS 13 O 183 0.397E+00 -0.123E+01 -0.170E+00 +VAL 12 C 166 HIS 14 N 197 0.519E+00 -0.630E+00 -0.505E-01 +VAL 12 C 166 HIS 14 O 200 0.594E+00 -0.466E+00 -0.200E-01 +VAL 12 C 166 GLN 15 N 214 0.594E+00 -0.341E+00 -0.234E-01 +VAL 12 C 166 LYS 16 O 234 0.692E+00 -0.363E+00 -0.812E-02 +VAL 12 O 167 HIS 13 C 182 0.389E+00 -0.147E+01 -0.183E+00 +VAL 12 O 167 HIS 14 N 197 0.438E+00 0.859E+00 -0.135E+00 +VAL 12 O 167 HIS 14 C 199 0.533E+00 -0.672E+00 -0.375E-01 +VAL 12 O 167 LYS 16 C 233 0.783E+00 -0.336E+00 -0.389E-02 +VAL 12 CB 168 HIS 13 O 183 0.560E+00 -0.469E+00 -0.318E-01 +VAL 12 CB 168 HIS 14 N 197 0.690E+00 -0.303E+00 -0.110E-01 +VAL 12 HN 171 HIS 13 O 183 0.466E+00 -0.803E+00 -0.242E-02 +VAL 12 HN 171 HIS 13 ND1 186 0.646E+00 -0.307E+00 -0.466E-03 +VAL 12 HN 171 HIS 14 N 197 0.657E+00 -0.372E+00 -0.424E-03 +HIS 13 N 180 HIS 13 C 182 0.526E+00 -0.906E+00 -0.471E-01 +HIS 13 N 180 HIS 13 O 183 0.455E+00 0.102E+01 -0.111E+00 +HIS 13 N 180 HIS 14 C 199 0.514E+00 -0.956E+00 -0.535E-01 +HIS 13 N 180 GLN 15 C 216 0.633E+00 -0.382E+00 -0.162E-01 +HIS 13 N 180 GLN 15 CD 220 0.822E+00 -0.371E+00 -0.343E-02 +HIS 13 N 180 GLN 15 HN 223 0.553E+00 -0.367E+00 -0.119E-02 +HIS 13 N 180 LYS 16 C 233 0.699E+00 -0.541E+00 -0.899E-02 +HIS 13 CA 181 GLN 15 N 214 0.440E+00 -0.476E-01 -0.134E+00 +HIS 13 CA 181 GLN 15 CA 215 0.430E+00 0.483E-02 -0.131E+00 +HIS 13 C 182 HIS 13 N 180 0.817E+00 -0.371E+00 -0.355E-02 +HIS 13 C 182 HIS 13 O 183 0.612E+00 -0.647E+00 -0.168E-01 +HIS 13 C 182 HIS 14 N 197 0.593E+00 -0.691E+00 -0.236E-01 +HIS 13 C 182 HIS 14 O 200 0.454E+00 -0.129E+01 -0.908E-01 +HIS 13 C 182 GLN 15 N 214 0.482E+00 -0.813E+00 -0.751E-01 +HIS 13 C 182 GLN 15 O 217 0.681E+00 -0.557E+00 -0.896E-02 +HIS 13 C 182 GLN 15 OE1 221 0.700E+00 -0.586E+00 -0.760E-02 +HIS 13 C 182 GLN 15 NE2 222 0.727E+00 -0.767E+00 -0.712E-02 +HIS 13 C 182 LYS 16 N 231 0.560E+00 -0.648E+00 -0.329E-01 +HIS 13 C 182 LYS 16 O 234 0.512E+00 -0.103E+01 -0.472E-01 +HIS 13 C 182 LEU 17 N 253 0.724E+00 -0.311E+00 -0.731E-02 +HIS 13 O 183 HIS 13 C 182 0.745E+00 -0.438E+00 -0.522E-02 +HIS 13 O 183 HIS 14 C 199 0.590E+00 -0.700E+00 -0.208E-01 +HIS 13 O 183 GLN 15 C 216 0.688E+00 -0.323E+00 -0.844E-02 +HIS 13 O 183 GLN 15 CD 220 0.736E+00 -0.452E+00 -0.562E-02 +HIS 13 O 183 LYS 16 C 233 0.697E+00 -0.545E+00 -0.779E-02 +HIS 13 CB 184 GLN 15 CA 215 0.450E+00 -0.212E-01 -0.108E+00 +HIS 13 CB 184 LYS 16 N 231 0.447E+00 0.254E+00 -0.125E+00 +HIS 13 CB 184 LYS 16 C 233 0.466E+00 -0.380E+00 -0.804E-01 +HIS 13 CB 184 LYS 16 O 234 0.361E+00 0.571E+00 -0.245E+00 +HIS 13 CG 185 LYS 16 O 234 0.444E+00 -0.607E+00 -0.101E+00 +HIS 13 ND1 186 HIS 13 C 182 0.646E+00 -0.463E+00 -0.144E-01 +HIS 13 ND1 186 HIS 14 C 199 0.732E+00 -0.363E+00 -0.685E-02 +HIS 13 ND1 186 LYS 16 C 233 0.572E+00 -0.657E+00 -0.292E-01 +HIS 13 CD2 187 LYS 16 C 233 0.660E+00 -0.343E+00 -0.103E-01 +HIS 13 HN 190 HIS 13 O 183 0.551E+00 -0.347E+00 -0.890E-03 +HIS 13 HN 190 HIS 14 O 200 0.574E+00 -0.317E+00 -0.697E-03 +HIS 13 HA 191 HIS 14 O 200 0.361E+00 -0.300E+00 -0.554E-01 +HIS 13 HB1 192 LYS 16 O 234 0.299E+00 -0.348E+00 -0.815E-01 +HIS 13 HD1 194 LYS 16 O 234 0.459E+00 -0.323E+00 -0.265E-02 +HIS 14 N 197 HIS 13 C 182 0.651E+00 -0.569E+00 -0.137E-01 +HIS 14 N 197 HIS 14 C 199 0.413E+00 -0.163E+01 -0.155E+00 +HIS 14 N 197 HIS 14 O 200 0.374E+00 0.170E+01 -0.271E+00 +HIS 14 N 197 GLN 15 N 214 0.414E+00 0.949E+00 -0.198E+00 +HIS 14 N 197 GLN 15 CA 215 0.380E+00 -0.113E+00 -0.219E+00 +HIS 14 N 197 GLN 15 C 216 0.508E+00 -0.622E+00 -0.571E-01 +HIS 14 N 197 GLN 15 CB 218 0.408E+00 0.814E-01 -0.183E+00 +HIS 14 N 197 GLN 15 CG 219 0.394E+00 0.559E-01 -0.204E+00 +HIS 14 N 197 GLN 15 CD 220 0.539E+00 -0.862E+00 -0.408E-01 +HIS 14 N 197 GLN 15 HN 223 0.483E+00 -0.503E+00 -0.267E-02 +HIS 14 N 197 GLN 15 HA 224 0.293E+00 -0.954E+00 -0.409E-01 +HIS 14 N 197 GLN 151HE2 229 0.582E+00 -0.444E+00 -0.871E-03 +HIS 14 N 197 LYS 16 C 233 0.591E+00 -0.763E+00 -0.241E-01 +HIS 14 N 197 LYS 16 HN 240 0.443E+00 -0.518E+00 -0.443E-02 +HIS 14 CA 198 HIS 14 O 200 0.431E+00 -0.687E-01 -0.133E+00 +HIS 14 CA 198 GLN 15 CB 218 0.451E+00 -0.371E-02 -0.106E+00 +HIS 14 CA 198 GLN 15 CG 219 0.409E+00 -0.298E-02 -0.157E+00 +HIS 14 C 199 HIS 13 O 183 0.888E+00 -0.324E+00 -0.184E-02 +HIS 14 C 199 HIS 14 N 197 0.808E+00 -0.379E+00 -0.380E-02 +HIS 14 C 199 HIS 14 O 200 0.559E+00 -0.789E+00 -0.286E-01 +HIS 14 C 199 GLN 15 N 214 0.599E+00 -0.496E+00 -0.223E-01 +HIS 14 C 199 GLN 15 O 217 0.751E+00 -0.462E+00 -0.501E-02 +HIS 14 C 199 GLN 15 CG 219 0.401E+00 -0.669E-01 -0.147E+00 +HIS 14 C 199 GLN 15 OE1 221 0.598E+00 -0.807E+00 -0.192E-01 +HIS 14 C 199 GLN 15 NE2 222 0.540E+00 -0.143E+01 -0.407E-01 +HIS 14 C 199 LYS 16 N 231 0.618E+00 -0.523E+00 -0.185E-01 +HIS 14 C 199 LYS 16 O 234 0.543E+00 -0.896E+00 -0.337E-01 +HIS 14 C 199 LEU 17 N 253 0.693E+00 -0.338E+00 -0.949E-02 +HIS 14 C 199 LEU 17 O 256 0.935E+00 -0.314E+00 -0.135E-02 +HIS 14 O 200 HIS 14 C 199 0.712E+00 -0.477E+00 -0.685E-02 +HIS 14 O 200 GLN 15 CD 220 0.568E+00 -0.768E+00 -0.260E-01 +HIS 14 O 200 GLN 151HE2 229 0.509E+00 -0.601E+00 -0.142E-02 +HIS 14 O 200 GLN 152HE2 230 0.650E+00 -0.353E+00 -0.331E-03 +HIS 14 O 200 LYS 16 C 233 0.726E+00 -0.504E+00 -0.611E-02 +HIS 14 CB 201 HIS 14 C 199 0.453E+00 -0.372E+00 -0.923E-01 +HIS 14 CB 201 HIS 14 O 200 0.364E+00 0.526E+00 -0.243E+00 +HIS 14 CB 201 GLN 15 CA 215 0.443E+00 -0.220E-01 -0.115E+00 +HIS 14 CB 201 GLN 15 CB 218 0.386E+00 0.272E-01 -0.177E+00 +HIS 14 CB 201 GLN 15 CG 219 0.362E+00 0.202E-01 -0.152E+00 +HIS 14 CB 201 GLN 15 CD 220 0.495E+00 -0.303E+00 -0.591E-01 +HIS 14 CG 202 HIS 14 O 200 0.415E+00 -0.681E+00 -0.142E+00 +HIS 14 CG 202 GLN 15 NE2 222 0.626E+00 -0.434E+00 -0.173E-01 +HIS 14 ND1 203 HIS 14 C 199 0.581E+00 -0.579E+00 -0.265E-01 +HIS 14 ND1 203 GLN 15 CD 220 0.746E+00 -0.354E+00 -0.613E-02 +HIS 14 CD2 204 HIS 14 C 199 0.595E+00 -0.388E+00 -0.188E-01 +HIS 14 CD2 204 GLN 15 CD 220 0.662E+00 -0.313E+00 -0.101E-01 +HIS 14 HN 207 HIS 14 N 197 0.503E+00 -0.427E+00 -0.208E-02 +HIS 14 HN 207 HIS 14 O 200 0.306E+00 -0.157E+01 -0.278E-01 +HIS 14 HN 207 GLN 15 N 214 0.319E+00 -0.103E+01 -0.294E-01 +HIS 14 HN 207 GLN 15 O 217 0.524E+00 -0.416E+00 -0.120E-02 +HIS 14 HN 207 GLN 15 OE1 221 0.542E+00 -0.428E+00 -0.981E-03 +HIS 14 HN 207 GLN 15 NE2 222 0.563E+00 -0.552E+00 -0.106E-02 +HIS 14 HN 207 LYS 16 N 231 0.437E+00 -0.497E+00 -0.479E-02 +HIS 14 HN 207 LYS 16 O 234 0.473E+00 -0.529E+00 -0.222E-02 +HIS 14 HB1 209 HIS 14 O 200 0.259E+00 -0.495E+00 0.359E+00 +GLN 15 N 214 HIS 14 C 199 0.637E+00 -0.436E+00 -0.156E-01 +GLN 15 N 214 GLN 15 C 216 0.582E+00 -0.334E+00 -0.263E-01 +GLN 15 N 214 GLN 15 CG 219 0.372E+00 0.477E-01 -0.221E+00 +GLN 15 N 214 GLN 15 CD 220 0.465E+00 -0.896E+00 -0.908E-01 +GLN 15 N 214 GLN 151HE2 229 0.489E+00 -0.485E+00 -0.247E-02 +GLN 15 N 214 GLN 152HE2 230 0.591E+00 -0.315E+00 -0.797E-03 +GLN 15 N 214 LYS 16 C 233 0.512E+00 -0.772E+00 -0.544E-01 +GLN 15 N 214 LYS 16 O 234 0.424E+00 0.950E+00 -0.159E+00 +GLN 15 N 214 LYS 16 HN 240 0.450E+00 -0.366E+00 -0.405E-02 +GLN 15 CA 215 GLN 15 CG 219 0.425E+00 -0.321E-02 -0.137E+00 +GLN 15 CA 215 LYS 16 O 234 0.385E+00 -0.117E+00 -0.213E+00 +GLN 15 CA 215 LEU 17 CB 257 0.441E+00 -0.210E-01 -0.117E+00 +GLN 15 CA 215 LEU 17 CD1 259 0.450E+00 -0.171E-01 -0.107E+00 +GLN 15 C 216 GLN 15 O 217 0.674E+00 -0.360E+00 -0.953E-02 +GLN 15 C 216 GLN 15 CG 219 0.437E+00 -0.340E-01 -0.109E+00 +GLN 15 C 216 GLN 15 OE1 221 0.489E+00 -0.809E+00 -0.612E-01 +GLN 15 C 216 GLN 15 NE2 222 0.549E+00 -0.868E+00 -0.368E-01 +GLN 15 C 216 LYS 16 N 231 0.464E+00 -0.636E+00 -0.916E-01 +GLN 15 C 216 LYS 16 O 234 0.286E+00 -0.301E+01 0.145E+01 +GLN 15 C 216 LEU 17 N 253 0.370E+00 -0.931E+00 -0.196E+00 +GLN 15 C 216 LEU 17 CA 254 0.392E+00 -0.226E+00 -0.154E+00 +GLN 15 C 216 LEU 17 O 256 0.624E+00 -0.416E+00 -0.150E-01 +GLN 15 C 216 LEU 17 CB 257 0.373E+00 -0.368E+00 -0.154E+00 +GLN 15 C 216 LEU 17 CD1 259 0.412E+00 -0.243E+00 -0.137E+00 +GLN 15 C 216 VAL 18 N 272 0.599E+00 -0.365E+00 -0.222E-01 +GLN 15 O 217 HIS 13 C 182 0.804E+00 -0.409E+00 -0.333E-02 +GLN 15 O 217 HIS 14 C 199 0.645E+00 -0.620E+00 -0.123E-01 +GLN 15 O 217 GLN 15 CA 215 0.422E+00 -0.922E-01 -0.146E+00 +GLN 15 O 217 GLN 15 C 216 0.436E+00 -0.962E+00 -0.111E+00 +GLN 15 O 217 GLN 15 CB 218 0.450E+00 0.679E-01 -0.107E+00 +GLN 15 O 217 GLN 15 CG 219 0.357E+00 0.779E-01 -0.246E+00 +GLN 15 O 217 GLN 15 CD 220 0.402E+00 -0.189E+01 -0.161E+00 +GLN 15 O 217 GLN 15 OE1 221 0.401E+00 0.179E+01 -0.184E+00 +GLN 15 O 217 GLN 15 HN 223 0.575E+00 -0.360E+00 -0.690E-03 +GLN 15 O 217 GLN 15 HA 224 0.342E+00 -0.665E+00 -0.701E-01 +GLN 15 O 217 GLN 15 HG1 227 0.253E+00 -0.321E+00 0.604E+00 +GLN 15 O 217 GLN 151HE2 229 0.527E+00 -0.594E+00 -0.116E-02 +GLN 15 O 217 GLN 152HE2 230 0.555E+00 -0.529E+00 -0.855E-03 +GLN 15 O 217 LYS 16 N 231 0.341E+00 0.192E+01 -0.301E+00 +GLN 15 O 217 LYS 16 CA 232 0.350E+00 0.161E+00 -0.242E+00 +GLN 15 O 217 LYS 16 C 233 0.286E+00 -0.523E+01 0.145E+01 +GLN 15 O 217 LYS 16 HN 240 0.250E+00 -0.270E+01 -0.747E-01 +GLN 15 O 217 LYS 16 HA 241 0.421E+00 -0.324E+00 -0.248E-01 +GLN 15 O 217 LEU 17 CA 254 0.371E+00 0.354E+00 -0.235E+00 +GLN 15 O 217 LEU 17 C 255 0.515E+00 -0.880E+00 -0.458E-01 +GLN 15 O 217 LEU 17 CB 257 0.367E+00 0.520E+00 -0.241E+00 +GLN 15 O 217 LEU 17 CG 258 0.478E+00 -0.351E+00 -0.777E-01 +GLN 15 O 217 LEU 17 HN 261 0.394E+00 -0.783E+00 -0.655E-02 +GLN 15 O 217 LEU 17 HA 262 0.373E+00 -0.472E+00 -0.470E-01 +GLN 15 O 217 LEU 17 HB1 263 0.278E+00 -0.418E+00 0.257E-01 +GLN 15 O 217 VAL 18 HN 279 0.571E+00 -0.534E+00 -0.716E-03 +GLN 15 CB 218 GLN 15 CG 219 0.405E+00 0.315E-02 -0.162E+00 +GLN 15 CB 218 GLN 15 CD 220 0.415E+00 -0.990E-01 -0.133E+00 +GLN 15 CB 218 GLN 15 NE2 222 0.424E+00 0.124E+00 -0.159E+00 +GLN 15 CB 218 LYS 16 O 234 0.454E+00 0.662E-01 -0.102E+00 +GLN 15 CB 218 LEU 17 CB 257 0.380E+00 0.268E-01 -0.177E+00 +GLN 15 CB 218 LEU 17 CG 258 0.407E+00 -0.299E-01 -0.159E+00 +GLN 15 CB 218 LEU 17 CD1 259 0.396E+00 0.205E-01 -0.170E+00 +GLN 15 CB 218 LEU 17 CD2 260 0.385E+00 0.222E-01 -0.177E+00 +GLN 15 CG 219 LEU 17 CD1 259 0.441E+00 0.976E-02 -0.118E+00 +GLN 15 CG 219 LEU 17 CD2 260 0.413E+00 0.115E-01 -0.152E+00 +GLN 15 CD 220 GLN 15 OE1 221 0.662E+00 -0.660E+00 -0.106E-01 +GLN 15 CD 220 GLN 15 NE2 222 0.584E+00 -0.121E+01 -0.259E-01 +GLN 15 CD 220 LYS 16 N 231 0.824E+00 -0.305E+00 -0.337E-02 +GLN 15 CD 220 LYS 16 O 234 0.663E+00 -0.589E+00 -0.105E-01 +GLN 15 CD 220 LEU 17 N 253 0.663E+00 -0.372E+00 -0.123E-01 +GLN 15 CD 220 LEU 17 O 256 0.778E+00 -0.432E+00 -0.406E-02 +GLN 15 CD 220 LEU 17 CB 257 0.471E+00 -0.324E+00 -0.769E-01 +GLN 15 CD 220 LEU 17 CG 258 0.407E+00 0.623E+00 -0.141E+00 +GLN 15 CD 220 LEU 17 CD1 259 0.362E+00 -0.543E+00 -0.137E+00 +GLN 15 CD 220 LEU 17 CD2 260 0.341E+00 -0.640E+00 -0.113E-01 +GLN 15 CD 220 VAL 18 N 272 0.727E+00 -0.394E+00 -0.712E-02 +GLN 15 CD 220 VAL 18 O 275 0.726E+00 -0.355E+00 -0.610E-02 +GLN 15 CD 220 ILE 32 O 474 0.892E+00 -0.380E+00 -0.178E-02 +GLN 15 CD 220 GLY 33 O 493 0.786E+00 -0.387E+00 -0.381E-02 +GLN 15 CD 220 LEU 34 O 500 0.871E+00 -0.355E+00 -0.206E-02 +GLN 15 CD 220 LEU 34 CD2 504 0.347E+00 -0.609E+00 -0.667E-01 +GLN 15 OE1 221 GLN 15 CD 220 0.686E+00 -0.616E+00 -0.860E-02 +GLN 15 OE1 221 GLN 151HE2 229 0.672E+00 -0.392E+00 -0.271E-03 +GLN 15 OE1 221 GLN 152HE2 230 0.686E+00 -0.376E+00 -0.239E-03 +GLN 15 OE1 221 LYS 16 C 233 0.695E+00 -0.651E+00 -0.794E-02 +GLN 15 OE1 221 LEU 17 C 255 0.671E+00 -0.551E+00 -0.974E-02 +GLN 15 OE1 221 LEU 17 CG 258 0.389E+00 -0.658E+00 -0.205E+00 +GLN 15 OE1 221 LEU 17 CD2 260 0.363E+00 0.509E+00 -0.244E+00 +GLN 15 OE1 221 VAL 18 C 274 0.735E+00 -0.360E+00 -0.567E-02 +GLN 15 OE1 221 VAL 18 HN 279 0.622E+00 -0.495E+00 -0.432E-03 +GLN 15 OE1 221 ILE 32 C 473 0.808E+00 -0.387E+00 -0.324E-02 +GLN 15 OE1 221 ILE 32 CD1 478 0.387E+00 0.352E+00 -0.210E+00 +GLN 15 OE1 221 GLY 33 C 492 0.789E+00 -0.412E+00 -0.372E-02 +GLN 15 OE1 221 LEU 34 C 499 0.862E+00 -0.349E+00 -0.220E-02 +GLN 15 OE1 221 LEU 34 CG 502 0.508E+00 -0.339E+00 -0.559E-01 +GLN 15 OE1 221 LEU 34 CD2 504 0.376E+00 0.462E+00 -0.228E+00 +GLN 15 NE2 222 GLN 15 C 216 0.958E+00 -0.303E+00 -0.137E-02 +GLN 15 NE2 222 GLN 15 CD 220 0.643E+00 -0.986E+00 -0.148E-01 +GLN 15 NE2 222 GLN 151HE2 229 0.574E+00 -0.765E+00 -0.948E-03 +GLN 15 NE2 222 GLN 152HE2 230 0.584E+00 -0.737E+00 -0.854E-03 +GLN 15 NE2 222 LYS 16 C 233 0.782E+00 -0.735E+00 -0.462E-02 +GLN 15 NE2 222 LEU 17 C 255 0.742E+00 -0.639E+00 -0.633E-02 +GLN 15 NE2 222 LEU 17 CG 258 0.434E+00 -0.697E+00 -0.142E+00 +GLN 15 NE2 222 LEU 17 CD1 259 0.421E+00 0.483E+00 -0.163E+00 +GLN 15 NE2 222 LEU 173HD2 271 0.265E+00 -0.309E+00 0.557E+00 +GLN 15 NE2 222 VAL 18 C 274 0.854E+00 -0.389E+00 -0.272E-02 +GLN 15 NE2 222 VAL 18 HN 279 0.737E+00 -0.497E+00 -0.213E-03 +GLN 15 NE2 222 ILE 31 C 454 0.104E+01 -0.365E+00 -0.842E-03 +GLN 15 NE2 222 ILE 32 C 473 0.792E+00 -0.563E+00 -0.427E-02 +GLN 15 NE2 222 ILE 32 CD1 478 0.462E+00 0.315E+00 -0.106E+00 +GLN 15 NE2 222 GLY 33 C 492 0.710E+00 -0.703E+00 -0.817E-02 +GLN 15 NE2 222 LEU 34 C 499 0.708E+00 -0.697E+00 -0.830E-02 +GLN 15 NE2 222 LEU 34 CG 502 0.373E+00 -0.104E+01 -0.221E+00 +GLN 15 NE2 222 LEU 34 CD1 503 0.396E+00 0.566E+00 -0.202E+00 +GLN 15 NE2 222 LEU 34 HN 505 0.694E+00 -0.331E+00 -0.303E-03 +GLN 15 NE2 222 LEU 341HD2 513 0.265E+00 -0.309E+00 0.557E+00 +GLN 15 NE2 222 LEU 342HD2 514 0.265E+00 -0.309E+00 0.557E+00 +GLN 15 NE2 222 MET 35 C 518 0.100E+01 -0.405E+00 -0.103E-02 +GLN 15 NE2 222 VAL 36 HN 540 0.914E+00 -0.343E+00 -0.583E-04 +GLN 15 HN 223 HIS 14 O 200 0.561E+00 -0.356E+00 -0.796E-03 +GLN 15 HN 223 GLN 15 OE1 221 0.503E+00 -0.543E+00 -0.153E-02 +GLN 15 HN 223 GLN 15 NE2 222 0.522E+00 -0.701E+00 -0.168E-02 +GLN 15 HN 223 LYS 16 N 231 0.460E+00 -0.468E+00 -0.356E-02 +GLN 15 HN 223 LYS 16 O 234 0.348E+00 -0.125E+01 -0.136E-01 +GLN 151HE2 229 GLN 15 OE1 221 0.669E+00 -0.395E+00 -0.277E-03 +GLN 151HE2 229 GLN 15 NE2 222 0.536E+00 -0.894E+00 -0.144E-02 +GLN 151HE2 229 LEU 17 CD2 260 0.362E+00 -0.333E+00 -0.141E-01 +GLN 151HE2 229 LEU 34 CD2 504 0.284E+00 -0.654E+00 -0.485E-01 +GLN 152HE2 230 GLN 15 OE1 221 0.754E+00 -0.314E+00 -0.135E-03 +GLN 152HE2 230 GLN 15 NE2 222 0.659E+00 -0.573E+00 -0.416E-03 +GLN 152HE2 230 LEU 17 CD2 260 0.330E+00 -0.430E+00 -0.236E-01 +GLN 152HE2 230 ILE 32 O 474 0.748E+00 -0.315E+00 -0.142E-03 +GLN 152HE2 230 GLY 33 O 493 0.609E+00 -0.388E+00 -0.487E-03 +GLN 152HE2 230 LEU 34 N 497 0.572E+00 -0.311E+00 -0.973E-03 +GLN 152HE2 230 LEU 34 O 500 0.677E+00 -0.343E+00 -0.258E-03 +GLN 152HE2 230 LEU 34 CB 501 0.393E+00 -0.312E+00 -0.877E-02 +GLN 152HE2 230 LEU 34 CD1 503 0.327E+00 -0.440E+00 -0.246E-01 +GLN 152HE2 230 LEU 34 CD2 504 0.201E+00 -0.181E+01 0.446E+00 +LYS 16 N 231 GLN 15 CD 220 0.593E+00 -0.577E+00 -0.237E-01 +LYS 16 N 231 LYS 16 C 233 0.370E+00 -0.198E+01 -0.196E+00 +LYS 16 N 231 LYS 16 HN 240 0.456E+00 -0.397E+00 -0.372E-02 +LYS 16 N 231 LEU 17 N 253 0.381E+00 0.892E+00 -0.261E+00 +LYS 16 N 231 LEU 17 CA 254 0.379E+00 0.258E+00 -0.220E+00 +LYS 16 N 231 LEU 17 C 255 0.520E+00 -0.663E+00 -0.498E-01 +LYS 16 N 231 LEU 17 CB 257 0.390E+00 0.340E+00 -0.209E+00 +LYS 16 N 231 LEU 17 CG 258 0.443E+00 -0.327E+00 -0.129E+00 +LYS 16 N 231 LEU 17 CD1 259 0.370E+00 0.335E+00 -0.221E+00 +LYS 16 N 231 LEU 17 HN 261 0.477E+00 -0.373E+00 -0.287E-02 +LYS 16 N 231 LEU 17 HA 262 0.315E+00 -0.581E+00 -0.826E-01 +LYS 16 N 231 VAL 18 C 274 0.662E+00 -0.307E+00 -0.124E-01 +LYS 16 N 231 VAL 18 HN 279 0.492E+00 -0.579E+00 -0.237E-02 +LYS 16 CA 232 LYS 16 C 233 0.361E+00 -0.188E+00 -0.133E+00 +LYS 16 CA 232 LEU 17 N 253 0.356E+00 0.961E-01 -0.197E+00 +LYS 16 CA 232 LEU 17 CB 257 0.413E+00 0.262E-01 -0.152E+00 +LYS 16 CA 232 LEU 17 CD1 259 0.389E+00 0.262E-01 -0.176E+00 +LYS 16 C 233 GLN 15 O 217 0.946E+00 -0.342E+00 -0.125E-02 +LYS 16 C 233 GLN 15 OE1 221 0.784E+00 -0.520E+00 -0.387E-02 +LYS 16 C 233 GLN 15 NE2 222 0.878E+00 -0.602E+00 -0.231E-02 +LYS 16 C 233 LYS 16 N 231 0.722E+00 -0.420E+00 -0.743E-02 +LYS 16 C 233 LYS 16 O 234 0.447E+00 -0.156E+01 -0.981E-01 +LYS 16 C 233 LEU 17 N 253 0.483E+00 -0.815E+00 -0.748E-01 +LYS 16 C 233 LEU 17 CA 254 0.441E+00 -0.289E+00 -0.104E+00 +LYS 16 C 233 LEU 17 O 256 0.659E+00 -0.643E+00 -0.109E-01 +LYS 16 C 233 LEU 17 CB 257 0.499E+00 -0.305E+00 -0.565E-01 +LYS 16 C 233 LEU 17 CD1 259 0.396E+00 -0.465E+00 -0.151E+00 +LYS 16 C 233 VAL 18 N 272 0.511E+00 -0.901E+00 -0.548E-01 +LYS 16 C 233 VAL 18 O 275 0.426E+00 -0.127E+01 -0.125E+00 +LYS 16 C 233 PHE 19 N 288 0.645E+00 -0.447E+00 -0.145E-01 +LYS 16 C 233 PHE 19 O 291 0.884E+00 -0.342E+00 -0.189E-02 +LYS 16 C 233 PHE 20 N 308 0.751E+00 -0.332E+00 -0.587E-02 +LYS 16 C 233 PHE 20 O 311 0.919E+00 -0.321E+00 -0.149E-02 +LYS 16 C 233 ALA 21 N 328 0.817E+00 -0.312E+00 -0.354E-02 +LYS 16 O 234 GLN 15 CD 220 0.805E+00 -0.409E+00 -0.329E-02 +LYS 16 O 234 LYS 16 C 233 0.558E+00 -0.922E+00 -0.288E-01 +LYS 16 O 234 LEU 17 CA 254 0.443E+00 0.223E+00 -0.117E+00 +LYS 16 O 234 LEU 17 C 255 0.539E+00 -0.790E+00 -0.353E-01 +LYS 16 O 234 LEU 17 CG 258 0.446E+00 -0.416E+00 -0.112E+00 +LYS 16 O 234 LEU 17 HA 262 0.336E+00 -0.625E+00 -0.748E-01 +LYS 16 O 234 VAL 18 C 274 0.508E+00 -0.707E+00 -0.494E-01 +LYS 16 O 234 VAL 18 O 275 0.390E+00 0.124E+01 -0.210E+00 +LYS 16 O 234 VAL 18 CB 276 0.659E+00 -0.353E+00 -0.123E-01 +LYS 16 O 234 VAL 18 HN 279 0.412E+00 -0.117E+01 -0.504E-02 +LYS 16 O 234 PHE 19 C 290 0.760E+00 -0.373E+00 -0.467E-02 +LYS 16 CB 235 LYS 16 C 233 0.358E+00 -0.533E+00 -0.124E+00 +LYS 16 CB 235 LEU 17 N 253 0.396E+00 0.200E+00 -0.202E+00 +LYS 16 CB 235 LEU 17 CA 254 0.437E+00 0.441E-01 -0.123E+00 +LYS 16 CG 236 LYS 16 C 233 0.381E+00 0.138E+00 -0.157E+00 +LYS 16 CG 236 LYS 16 O 234 0.339E+00 -0.148E+00 -0.212E+00 +LYS 16 CG 236 LYS 16 CB 235 0.452E+00 -0.132E-01 -0.105E+00 +LYS 16 CG 236 LYS 16 CG 236 0.422E+00 0.481E-02 -0.141E+00 +LYS 16 CG 236 LYS 16 CD 237 0.376E+00 -0.946E-02 -0.176E+00 +LYS 16 CG 236 LYS 16 CE 238 0.394E+00 -0.122E-01 -0.172E+00 +LYS 16 CG 236 LYS 16 NZ 239 0.424E+00 -0.360E-01 -0.158E+00 +LYS 16 CG 236 LEU 17 N 253 0.405E+00 -0.575E-01 -0.188E+00 +LYS 16 CG 236 LEU 17 CA 254 0.453E+00 -0.123E-01 -0.104E+00 +LYS 16 CD 237 LYS 16 CD 237 0.420E+00 0.103E-01 -0.144E+00 +LYS 16 CD 237 LYS 16 CE 238 0.431E+00 0.141E-01 -0.130E+00 +LYS 16 CD 237 LYS 16 NZ 239 0.409E+00 0.576E-01 -0.182E+00 +LYS 16 CE 238 LYS 16 CD 237 0.400E+00 0.170E-01 -0.167E+00 +LYS 16 CE 238 LYS 16 CE 238 0.368E+00 0.311E-01 -0.166E+00 +LYS 16 CE 238 LYS 16 HZ2 251 0.272E+00 -0.307E+00 -0.575E-01 +LYS 16 CE 238 LYS 16 HZ3 252 0.251E+00 -0.387E+00 -0.673E-01 +LYS 16 CE 238 ALA 21 CB 332 0.404E+00 0.798E-01 -0.163E+00 +LYS 16 NZ 239 LYS 16 NZ 239 0.375E+00 0.377E+00 -0.270E+00 +LYS 16 NZ 239 LYS 16 HZ2 251 0.345E+00 -0.556E+00 -0.189E-01 +LYS 16 NZ 239 LYS 16 HZ3 252 0.307E+00 -0.768E+00 -0.354E-01 +LYS 16 NZ 239 ALA 21 CB 332 0.436E+00 0.234E+00 -0.139E+00 +LYS 16 HN 240 LYS 16 O 234 0.382E+00 -0.810E+00 -0.784E-02 +LYS 16 HN 240 LEU 17 N 253 0.465E+00 -0.309E+00 -0.332E-02 +LYS 16 HA 241 LYS 16 O 234 0.277E+00 -0.102E+01 -0.355E-01 +LYS 16 HA 241 LEU 17 N 253 0.262E+00 -0.752E+00 0.379E+00 +LYS 16 HA 241 VAL 18 N 272 0.366E+00 -0.373E+00 -0.590E-01 +LYS 16 HB1 242 LYS 16 O 234 0.252E+00 -0.466E+00 0.619E+00 +LYS 16 HE2 249 LYS 16 NZ 239 0.234E+00 -0.687E+00 0.557E+00 +LYS 16 HZ1 250 LYS 16 NZ 239 0.355E+00 -0.514E+00 -0.161E-01 +LYS 16 HZ1 250 GLU 22 OE2 346 0.699E+00 -0.344E+00 -0.213E-03 +LYS 16 HZ2 251 LYS 16 NZ 239 0.397E+00 -0.382E+00 -0.848E-02 +LYS 16 HZ2 251 ALA 21 O 331 0.528E+00 -0.419E+00 -0.114E-02 +LYS 16 HZ2 251 ALA 21 CB 332 0.375E+00 -0.408E+00 -0.114E-01 +LYS 16 HZ2 251 GLU 22 OE1 345 0.728E+00 -0.318E+00 -0.167E-03 +LYS 16 HZ2 251 GLU 22 OE2 346 0.602E+00 -0.467E+00 -0.525E-03 +LYS 16 HZ3 252 GLU 22 OE2 346 0.725E+00 -0.320E+00 -0.171E-03 +LEU 17 N 253 LYS 16 C 233 0.592E+00 -0.511E+00 -0.238E-01 +LEU 17 N 253 LEU 17 C 255 0.619E+00 -0.367E+00 -0.184E-01 +LEU 17 N 253 VAL 18 C 274 0.560E+00 -0.357E+00 -0.330E-01 +LEU 17 N 253 VAL 18 O 275 0.456E+00 0.524E+00 -0.110E+00 +LEU 17 N 253 VAL 18 HN 279 0.487E+00 -0.483E+00 -0.252E-02 +LEU 17 C 255 LYS 16 O 234 0.743E+00 -0.407E+00 -0.535E-02 +LEU 17 C 255 VAL 18 N 272 0.734E+00 -0.332E+00 -0.674E-02 +LEU 17 C 255 VAL 18 O 275 0.578E+00 -0.486E+00 -0.236E-01 +LEU 17 C 255 PHE 20 N 308 0.642E+00 -0.356E+00 -0.148E-01 +LEU 17 C 255 PHE 20 O 311 0.808E+00 -0.315E+00 -0.323E-02 +LEU 17 C 255 ALA 21 N 328 0.640E+00 -0.391E+00 -0.151E-01 +LEU 17 C 255 ALA 21 O 331 0.788E+00 -0.360E+00 -0.374E-02 +LEU 17 C 255 GLU 22 N 338 0.725E+00 -0.320E+00 -0.727E-02 +LEU 17 C 255 GLU 22 O 341 0.830E+00 -0.351E+00 -0.275E-02 +LEU 17 C 255 GLU 22 OE1 345 0.918E+00 -0.414E+00 -0.151E-02 +LEU 17 C 255 GLU 22 OE2 346 0.869E+00 -0.452E+00 -0.209E-02 +LEU 17 O 256 LYS 16 C 233 0.761E+00 -0.488E+00 -0.464E-02 +LEU 17 O 256 LYS 16 HZ2 251 0.488E+00 -0.508E+00 -0.183E-02 +LEU 17 O 256 LYS 16 HZ3 252 0.562E+00 -0.366E+00 -0.786E-03 +LEU 17 O 256 LEU 17 C 255 0.750E+00 -0.395E+00 -0.502E-02 +LEU 17 O 256 VAL 18 C 274 0.612E+00 -0.462E+00 -0.169E-01 +LEU 17 O 256 VAL 18 CB 276 0.657E+00 -0.352E+00 -0.125E-01 +LEU 17 O 256 VAL 18 HN 279 0.608E+00 -0.460E+00 -0.491E-03 +LEU 17 O 256 PHE 19 C 290 0.662E+00 -0.481E+00 -0.106E-01 +LEU 17 O 256 PHE 20 C 310 0.597E+00 -0.597E+00 -0.195E-01 +LEU 17 O 256 PHE 20 HN 319 0.483E+00 -0.413E+00 -0.195E-02 +LEU 17 O 256 ALA 21 C 330 0.608E+00 -0.597E+00 -0.175E-01 +LEU 17 O 256 ALA 21 CB 332 0.446E+00 0.494E+00 -0.112E+00 +LEU 17 O 256 ALA 21 HN 333 0.452E+00 -0.611E+00 -0.291E-02 +LEU 17 O 256 GLU 22 CD 344 0.760E+00 -0.515E+00 -0.464E-02 +LEU 17 O 256 GLU 22 HN 347 0.594E+00 -0.338E+00 -0.566E-03 +LEU 17 CD2 260 PHE 19 CE1 296 0.429E+00 0.817E-01 -0.117E+00 +LEU 17 HN 261 LYS 16 O 234 0.518E+00 -0.395E+00 -0.128E-02 +VAL 18 N 272 ALA 21 C 330 0.761E+00 -0.309E+00 -0.541E-02 +VAL 18 N 272 GLU 22 CD 344 0.796E+00 -0.383E+00 -0.415E-02 +VAL 18 C 274 GLU 22 OE1 345 0.883E+00 -0.343E+00 -0.190E-02 +VAL 18 C 274 GLU 22 OE2 346 0.848E+00 -0.367E+00 -0.241E-02 +VAL 18 CB 276 GLU 22 OE1 345 0.758E+00 -0.395E+00 -0.535E-02 +VAL 18 CB 276 GLU 22 OE2 346 0.672E+00 -0.497E+00 -0.109E-01 +VAL 18 CG2 278 GLU 22 CG 343 0.424E+00 0.133E-01 -0.138E+00 +VAL 18 HN 279 GLU 22 OE2 346 0.910E+00 -0.322E+00 -0.440E-04 +PHE 19 N 288 GLU 22 CD 344 0.811E+00 -0.305E+00 -0.371E-02 +PHE 19 C 290 GLU 22 O 341 0.812E+00 -0.349E+00 -0.314E-02 +PHE 19 C 290 GLU 22 OE1 345 0.912E+00 -0.400E+00 -0.157E-02 +PHE 19 C 290 GLU 22 OE2 346 0.958E+00 -0.370E+00 -0.117E-02 +PHE 19 O 291 GLU 22 CD 344 0.779E+00 -0.448E+00 -0.401E-02 +PHE 20 C 310 GLU 22 OE1 345 0.103E+01 -0.331E+00 -0.737E-03 +PHE 20 CD2 315 PHE 20 CE1 316 0.432E+00 0.542E-01 -0.101E+00 +PHE 20 CE2 317 PHE 20 CE1 316 0.396E+00 0.128E+00 -0.134E+00 +ALA 21 C 330 GLU 22 O 341 0.856E+00 -0.332E+00 -0.229E-02 +ALA 21 C 330 GLU 22 OE1 345 0.778E+00 -0.544E+00 -0.405E-02 +ALA 21 C 330 GLU 22 OE2 346 0.837E+00 -0.478E+00 -0.261E-02 +ALA 21 O 331 GLU 22 CD 344 0.782E+00 -0.487E+00 -0.393E-02 +GLU 22 N 338 GLU 22 CD 344 0.686E+00 -0.474E+00 -0.100E-01 +GLU 22 C 340 GLU 22 O 341 0.507E+00 -0.787E+00 -0.502E-01 +GLU 22 C 340 GLU 22 OE1 345 0.540E+00 -0.941E+00 -0.347E-01 +GLU 22 C 340 GLU 22 OE2 346 0.681E+00 -0.575E+00 -0.891E-02 +GLU 22 C 340 ASP 23 N 353 0.603E+00 -0.501E+00 -0.214E-01 +GLU 22 C 340 ASP 23 O 356 0.503E+00 -0.676E+00 -0.522E-01 +GLU 22 C 340 VAL 24 N 365 0.692E+00 -0.305E+00 -0.951E-02 +GLU 22 O 341 PHE 20 C 310 0.825E+00 -0.340E+00 -0.285E-02 +GLU 22 O 341 ALA 21 C 330 0.701E+00 -0.475E+00 -0.751E-02 +GLU 22 O 341 GLU 22 C 340 0.418E+00 -0.126E+01 -0.136E+00 +GLU 22 O 341 GLU 22 O 341 0.387E+00 0.195E+01 -0.219E+00 +GLU 22 O 341 GLU 22 CB 342 0.379E+00 -0.260E+00 -0.223E+00 +GLU 22 O 341 GLU 22 CD 344 0.502E+00 -0.131E+01 -0.528E-01 +GLU 22 O 341 GLU 22 HN 347 0.554E+00 -0.419E+00 -0.863E-03 +GLU 22 O 341 ASP 23 C 355 0.506E+00 -0.745E+00 -0.506E-01 +GLU 22 O 341 ASP 23 O 356 0.420E+00 0.133E+01 -0.146E+00 +GLU 22 O 341 ASP 23 CG 358 0.816E+00 -0.471E+00 -0.305E-02 +GLU 22 O 341 ASP 23 HN 361 0.538E+00 -0.466E+00 -0.102E-02 +GLU 22 O 341 VAL 24 CB 369 0.679E+00 -0.350E+00 -0.103E-01 +GLU 22 O 341 VAL 24 HN 372 0.678E+00 -0.392E+00 -0.256E-03 +GLU 22 CB 342 GLU 22 OE1 345 0.455E+00 -0.226E+00 -0.101E+00 +GLU 22 CD 344 ALA 21 O 331 0.752E+00 -0.523E+00 -0.496E-02 +GLU 22 CD 344 GLU 22 N 338 0.668E+00 -0.500E+00 -0.117E-01 +GLU 22 CD 344 GLU 22 O 341 0.660E+00 -0.719E+00 -0.108E-01 +GLU 22 CD 344 GLU 22 CB 342 0.428E+00 0.245E+00 -0.119E+00 +GLU 22 CD 344 GLU 22 CG 343 0.364E+00 -0.170E+00 -0.140E+00 +GLU 22 CD 344 GLU 22 CD 344 0.370E+00 0.367E+01 -0.133E+00 +GLU 22 CD 344 GLU 22 OE1 345 0.410E+00 -0.300E+01 -0.149E+00 +GLU 22 CD 344 GLU 22 OE2 346 0.397E+00 -0.327E+01 -0.170E+00 +GLU 22 CD 344 ASP 23 N 353 0.707E+00 -0.590E+00 -0.840E-02 +GLU 22 CD 344 ASP 23 O 356 0.762E+00 -0.461E+00 -0.459E-02 +GLU 22 OE1 345 PHE 20 C 310 0.853E+00 -0.446E+00 -0.234E-02 +GLU 22 OE1 345 ALA 21 C 330 0.632E+00 -0.813E+00 -0.140E-01 +GLU 22 OE1 345 ALA 21 HN 333 0.681E+00 -0.360E+00 -0.249E-03 +GLU 22 OE1 345 GLU 22 CA 339 0.451E+00 -0.987E-01 -0.106E+00 +GLU 22 OE1 345 GLU 22 C 340 0.516E+00 -0.105E+01 -0.450E-01 +GLU 22 OE1 345 GLU 22 CB 342 0.309E+00 -0.635E+00 0.221E+00 +GLU 22 OE1 345 GLU 22 CD 344 0.305E+00 -0.669E+01 0.303E+00 +GLU 22 OE1 345 GLU 22 OE1 345 0.342E+00 0.523E+01 -0.331E+00 +GLU 22 OE1 345 GLU 22 OE2 346 0.367E+00 0.432E+01 -0.271E+00 +GLU 22 OE1 345 GLU 22 HN 347 0.567E+00 -0.553E+00 -0.751E-03 +GLU 22 OE1 345 ASP 23 C 355 0.735E+00 -0.469E+00 -0.568E-02 +GLU 22 OE1 345 ASP 23 CG 358 0.961E+00 -0.501E+00 -0.115E-02 +GLU 22 OE1 345 ASP 23 HN 361 0.609E+00 -0.493E+00 -0.487E-03 +GLU 22 OE1 345 VAL 24 HN 372 0.910E+00 -0.322E+00 -0.439E-04 +GLU 22 OE2 346 PHE 20 C 310 0.102E+01 -0.338E+00 -0.804E-03 +GLU 22 OE2 346 ALA 21 C 330 0.776E+00 -0.546E+00 -0.411E-02 +GLU 22 OE2 346 GLU 22 C 340 0.722E+00 -0.514E+00 -0.632E-02 +GLU 22 OE2 346 GLU 22 CG 343 0.403E+00 0.139E+00 -0.179E+00 +GLU 22 OE2 346 GLU 22 CD 344 0.413E+00 -0.295E+01 -0.144E+00 +GLU 22 OE2 346 GLU 22 OE2 346 0.407E+00 0.330E+01 -0.172E+00 +GLU 22 OE2 346 GLU 22 HN 347 0.749E+00 -0.314E+00 -0.142E-03 +GLU 22 OE2 346 ASP 23 C 355 0.946E+00 -0.305E+00 -0.126E-02 +GLU 22 HN 347 GLU 22 OE1 345 0.696E+00 -0.361E+00 -0.219E-03 +ASP 23 N 353 GLU 22 C 340 0.619E+00 -0.474E+00 -0.184E-01 +ASP 23 N 353 GLU 22 CD 344 0.704E+00 -0.595E+00 -0.860E-02 +ASP 23 N 353 ASP 23 C 355 0.615E+00 -0.454E+00 -0.192E-01 +ASP 23 N 353 ASP 23 CG 358 0.957E+00 -0.341E+00 -0.138E-02 +ASP 23 C 355 GLU 22 O 341 0.769E+00 -0.311E+00 -0.435E-02 +ASP 23 C 355 GLU 22 OE1 345 0.872E+00 -0.348E+00 -0.205E-02 +ASP 23 C 355 ASP 23 O 356 0.625E+00 -0.393E+00 -0.149E-01 +ASP 23 O 356 GLU 22 CD 344 0.937E+00 -0.325E+00 -0.133E-02 +ASP 23 CB 357 ASP 23 O 356 0.382E+00 0.138E+00 -0.219E+00 +ASP 23 CG 358 GLU 22 O 341 0.660E+00 -0.700E+00 -0.108E-01 +ASP 23 CG 358 GLU 22 OE1 345 0.822E+00 -0.645E+00 -0.291E-02 +ASP 23 CG 358 GLU 22 OE2 346 0.102E+01 -0.455E+00 -0.778E-03 +ASP 23 CG 358 ASP 23 N 353 0.691E+00 -0.600E+00 -0.960E-02 +ASP 23 CG 358 ASP 23 O 356 0.414E+00 -0.173E+01 -0.142E+00 +ASP 23 CG 358 ASP 23 OD1 359 0.923E+00 -0.472E+00 -0.145E-02 +ASP 23 CG 358 ASP 23 OD2 360 0.874E+00 -0.515E+00 -0.202E-02 +ASP 23 CG 358 VAL 24 N 365 0.531E+00 -0.849E+00 -0.445E-01 +ASP 23 CG 358 VAL 24 O 368 0.684E+00 -0.445E+00 -0.871E-02 +ASP 23 CG 358 GLY 25 N 381 0.557E+00 -0.632E+00 -0.338E-01 +ASP 23 CG 358 GLY 25 O 384 0.844E+00 -0.381E+00 -0.248E-02 +ASP 23 CG 358 SER 26 N 388 0.716E+00 -0.545E+00 -0.783E-02 +ASP 23 CG 358 SER 26 O 391 0.683E+00 -0.640E+00 -0.877E-02 +ASP 23 CG 358 SER 26 OG 393 0.984E+00 -0.376E+00 -0.110E-02 +ASP 23 CG 358 ASN 27 N 399 0.867E+00 -0.308E+00 -0.248E-02 +ASP 23 CG 358 LYS 28 O 416 0.972E+00 -0.337E+00 -0.107E-02 +ASP 23 OD1 359 GLU 22 C 340 0.707E+00 -0.474E+00 -0.714E-02 +ASP 23 OD1 359 GLU 22 CD 344 0.965E+00 -0.453E+00 -0.111E-02 +ASP 23 OD1 359 ASP 23 C 355 0.510E+00 -0.900E+00 -0.484E-01 +ASP 23 OD1 359 ASP 23 O 356 0.432E+00 0.152E+01 -0.126E+00 +ASP 23 OD1 359 ASP 23 CG 358 0.841E+00 -0.550E+00 -0.254E-02 +ASP 23 OD1 359 VAL 24 CA 366 0.441E+00 0.150E+00 -0.119E+00 +ASP 23 OD1 359 VAL 24 C 367 0.521E+00 -0.865E+00 -0.430E-01 +ASP 23 OD1 359 VAL 24 CB 369 0.495E+00 -0.858E+00 -0.640E-01 +ASP 23 OD1 359 VAL 24 CG1 370 0.415E+00 0.302E+00 -0.158E+00 +ASP 23 OD1 359 VAL 24 HN 372 0.592E+00 -0.639E+00 -0.581E-03 +ASP 23 OD1 359 GLY 25 C 383 0.661E+00 -0.670E+00 -0.107E-01 +ASP 23 OD1 359 GLY 25 HN 385 0.411E+00 -0.877E+00 -0.509E-02 +ASP 23 OD1 359 SER 26 C 390 0.655E+00 -0.567E+00 -0.113E-01 +ASP 23 OD1 359 SER 26 HN 394 0.539E+00 -0.616E+00 -0.101E-02 +ASP 23 OD1 359 ASN 27 C 401 0.846E+00 -0.451E+00 -0.246E-02 +ASP 23 OD1 359 ASN 27 CG 404 0.103E+01 -0.313E+00 -0.741E-03 +ASP 23 OD1 359 LYS 28 C 415 0.946E+00 -0.443E+00 -0.126E-02 +ASP 23 OD2 360 GLU 22 C 340 0.790E+00 -0.387E+00 -0.370E-02 +ASP 23 OD2 360 GLU 22 CD 344 0.986E+00 -0.439E+00 -0.982E-03 +ASP 23 OD2 360 ASP 23 C 355 0.572E+00 -0.692E+00 -0.250E-01 +ASP 23 OD2 360 ASP 23 CG 358 0.889E+00 -0.502E+00 -0.183E-02 +ASP 23 OD2 360 VAL 24 C 367 0.605E+00 -0.618E+00 -0.180E-01 +ASP 23 OD2 360 VAL 24 CB 369 0.651E+00 -0.470E+00 -0.132E-01 +ASP 23 OD2 360 VAL 24 HN 372 0.681E+00 -0.478E+00 -0.250E-03 +ASP 23 OD2 360 GLY 25 C 383 0.726E+00 -0.557E+00 -0.611E-02 +ASP 23 OD2 360 GLY 25 HN 385 0.503E+00 -0.533E+00 -0.154E-02 +ASP 23 OD2 360 SER 26 C 390 0.817E+00 -0.374E+00 -0.302E-02 +ASP 23 OD2 360 SER 26 HN 394 0.659E+00 -0.400E+00 -0.304E-03 +ASP 23 OD2 360 ASN 27 C 401 0.104E+01 -0.325E+00 -0.693E-03 +ASP 23 HN 361 GLU 22 OE1 345 0.720E+00 -0.352E+00 -0.178E-03 +ASP 23 HN 361 ASP 23 O 356 0.597E+00 -0.312E+00 -0.547E-03 +VAL 24 C 367 SER 26 O 391 0.750E+00 -0.321E+00 -0.502E-02 +VAL 24 HN 372 ASP 23 O 356 0.666E+00 -0.343E+00 -0.286E-03 +VAL 24 HN 372 SER 26 O 391 0.714E+00 -0.347E+00 -0.188E-03 +GLY 25 C 383 SER 26 N 388 0.764E+00 -0.376E+00 -0.528E-02 +GLY 25 C 383 SER 26 O 391 0.597E+00 -0.658E+00 -0.194E-01 +GLY 25 C 383 SER 26 OG 393 0.808E+00 -0.403E+00 -0.357E-02 +GLY 25 C 383 LYS 28 N 413 0.738E+00 -0.323E+00 -0.650E-02 +GLY 25 C 383 LYS 28 O 416 0.706E+00 -0.453E+00 -0.720E-02 +GLY 25 O 384 GLY 25 C 383 0.824E+00 -0.310E+00 -0.288E-02 +GLY 25 O 384 SER 26 C 390 0.637E+00 -0.418E+00 -0.133E-01 +GLY 25 O 384 ASN 27 C 401 0.726E+00 -0.413E+00 -0.611E-02 +GLY 25 O 384 LYS 28 C 415 0.666E+00 -0.573E+00 -0.102E-01 +SER 26 N 388 LYS 28 C 415 0.841E+00 -0.397E+00 -0.299E-02 +SER 26 C 390 LYS 28 O 416 0.751E+00 -0.335E+00 -0.499E-02 +SER 26 O 391 LYS 28 C 415 0.869E+00 -0.403E+00 -0.209E-02 +ASN 27 N 399 LYS 28 C 415 0.709E+00 -0.429E+00 -0.827E-02 +ASN 27 C 401 SER 26 O 391 0.755E+00 -0.439E+00 -0.486E-02 +ASN 27 C 401 ASN 27 O 402 0.796E+00 -0.360E+00 -0.354E-02 +ASN 27 C 401 LYS 28 N 413 0.679E+00 -0.403E+00 -0.107E-01 +ASN 27 C 401 LYS 28 O 416 0.483E+00 -0.110E+01 -0.653E-01 +ASN 27 C 401 GLY 29 N 435 0.603E+00 -0.441E+00 -0.215E-01 +ASN 27 O 402 ASN 27 C 401 0.754E+00 -0.396E+00 -0.489E-02 +ASN 27 O 402 LYS 28 C 415 0.499E+00 -0.111E+01 -0.547E-01 +ASN 27 O 402 LYS 28 O 416 0.436E+00 0.120E+01 -0.120E+00 +ASN 27 O 402 GLY 29 C 437 0.713E+00 -0.414E+00 -0.680E-02 +ASN 27 CB 403 LYS 28 O 416 0.407E+00 0.257E+00 -0.173E+00 +ASN 27 CG 404 GLU 22 O 341 0.813E+00 -0.371E+00 -0.312E-02 +ASN 27 CG 404 ASP 23 O 356 0.797E+00 -0.324E+00 -0.350E-02 +ASN 27 CG 404 SER 26 N 388 0.781E+00 -0.363E+00 -0.464E-02 +ASN 27 CG 404 SER 26 O 391 0.532E+00 -0.856E+00 -0.381E-01 +ASN 27 CG 404 SER 26 OG 393 0.903E+00 -0.336E+00 -0.184E-02 +ASN 27 CG 404 ASN 27 N 399 0.724E+00 -0.332E+00 -0.730E-02 +ASN 27 CG 404 ASN 27 O 402 0.702E+00 -0.429E+00 -0.750E-02 +ASN 27 CG 404 LYS 28 N 413 0.626E+00 -0.449E+00 -0.172E-01 +ASN 27 CG 404 LYS 28 O 416 0.495E+00 -0.982E+00 -0.572E-01 +ASN 27 CG 404 GLY 29 N 435 0.708E+00 -0.302E+00 -0.836E-02 +ASN 27 OD1 405 SER 26 C 390 0.758E+00 -0.309E+00 -0.472E-02 +ASN 27 OD1 405 ASN 27 C 401 0.774E+00 -0.380E+00 -0.417E-02 +ASN 27 OD1 405 LYS 28 C 415 0.697E+00 -0.544E+00 -0.782E-02 +ASN 27 ND2 406 PHE 19 C 290 0.103E+01 -0.314E+00 -0.863E-03 +ASN 27 ND2 406 PHE 20 HE1 325 0.482E+00 -0.309E+00 -0.156E-01 +ASN 27 ND2 406 GLU 22 C 340 0.878E+00 -0.346E+00 -0.230E-02 +ASN 27 ND2 406 ASP 23 C 355 0.755E+00 -0.424E+00 -0.571E-02 +ASN 27 ND2 406 ASP 23 CG 358 0.105E+01 -0.418E+00 -0.793E-03 +ASN 27 ND2 406 VAL 24 C 367 0.692E+00 -0.504E+00 -0.954E-02 +ASN 27 ND2 406 VAL 24 CB 369 0.562E+00 -0.687E+00 -0.363E-01 +ASN 27 ND2 406 VAL 24 CG1 370 0.423E+00 0.310E+00 -0.160E+00 +ASN 27 ND2 406 VAL 24 HN 372 0.772E+00 -0.404E+00 -0.161E-03 +ASN 27 ND2 406 GLY 25 C 383 0.752E+00 -0.559E+00 -0.581E-02 +ASN 27 ND2 406 GLY 25 HN 385 0.570E+00 -0.429E+00 -0.992E-03 +ASN 27 ND2 406 SER 26 C 390 0.543E+00 -0.909E+00 -0.393E-01 +ASN 27 ND2 406 SER 26 O 391 0.420E+00 0.204E+01 -0.168E+00 +ASN 27 ND2 406 SER 26 HN 394 0.566E+00 -0.592E+00 -0.104E-02 +ASN 27 ND2 406 SER 26 HG 398 0.838E+00 -0.355E+00 0.000E+00 +ASN 27 ND2 406 ASN 27 C 401 0.610E+00 -0.901E+00 -0.201E-01 +ASN 27 ND2 406 ASN 27 CG 404 0.913E+00 -0.404E+00 -0.183E-02 +ASN 27 ND2 406 LYS 28 C 415 0.600E+00 -0.109E+01 -0.221E-01 +ASN 27 ND2 406 LYS 28 HN 422 0.566E+00 -0.430E+00 -0.103E-02 +ASN 27 ND2 406 GLY 29 C 437 0.900E+00 -0.411E+00 -0.200E-02 +ASN 27 ND2 406 ALA 30 C 444 0.104E+01 -0.324E+00 -0.838E-03 +ASN 271HD2 411 SER 26 N 388 0.591E+00 -0.383E+00 -0.798E-03 +ASN 271HD2 411 SER 26 O 391 0.343E+00 -0.158E+01 -0.147E-01 +ASN 271HD2 411 SER 26 OG 393 0.706E+00 -0.315E+00 -0.236E-03 +ASN 271HD2 411 ASN 27 N 399 0.549E+00 -0.359E+00 -0.124E-02 +ASN 271HD2 411 ASN 27 O 402 0.594E+00 -0.367E+00 -0.566E-03 +ASN 271HD2 411 LYS 28 N 413 0.492E+00 -0.468E+00 -0.237E-02 +ASN 271HD2 411 LYS 28 O 416 0.456E+00 -0.729E+00 -0.276E-02 +ASN 272HD2 412 ASP 23 O 356 0.634E+00 -0.306E+00 -0.384E-03 +ASN 272HD2 412 SER 26 N 388 0.637E+00 -0.327E+00 -0.511E-03 +ASN 272HD2 412 SER 26 O 391 0.438E+00 -0.829E+00 -0.349E-02 +ASN 272HD2 412 LYS 28 O 416 0.585E+00 -0.407E+00 -0.621E-03 +LYS 28 N 413 LYS 28 C 415 0.592E+00 -0.627E+00 -0.238E-01 +LYS 28 C 415 SER 26 O 391 0.102E+01 -0.313E+00 -0.784E-03 +LYS 28 C 415 LYS 28 O 416 0.745E+00 -0.511E+00 -0.523E-02 +LYS 28 C 415 GLY 29 N 435 0.779E+00 -0.313E+00 -0.473E-02 +LYS 28 C 415 ILE 41 O 598 0.981E+00 -0.356E+00 -0.101E-02 +LYS 28 O 416 LYS 28 C 415 0.803E+00 -0.447E+00 -0.336E-02 +LYS 28 CD 419 LYS 28 CB 417 0.450E+00 0.195E-01 -0.108E+00 +LYS 28 CD 419 LYS 28 CG 418 0.388E+00 -0.874E-02 -0.176E+00 +LYS 28 CE 420 LYS 28 CG 418 0.441E+00 -0.913E-02 -0.118E+00 +LYS 28 NZ 421 LYS 28 CB 417 0.449E+00 0.102E+00 -0.122E+00 +LYS 28 HZ2 433 SER 26 O 391 0.583E+00 -0.352E+00 -0.632E-03 +LYS 28 HZ2 433 LYS 28 O 416 0.602E+00 -0.319E+00 -0.524E-03 +LYS 28 HZ3 434 SER 26 O 391 0.552E+00 -0.398E+00 -0.881E-03 +LYS 28 HZ3 434 SER 26 OG 393 0.547E+00 -0.446E+00 -0.108E-02 +ALA 30 C 444 LYS 28 O 416 0.878E+00 -0.302E+00 -0.196E-02 +ALA 30 O 445 LYS 28 C 415 0.835E+00 -0.412E+00 -0.266E-02 +ILE 32 O 474 PHE 19 HE1 305 0.408E+00 -0.370E+00 -0.327E-01 +ILE 32 O 474 ILE 31 C 454 0.915E+00 -0.311E+00 -0.153E-02 +LEU 34 C 499 GLN 15 NE2 222 0.890E+00 -0.466E+00 -0.213E-02 +LEU 34 C 499 LYS 16 O 234 0.806E+00 -0.351E+00 -0.328E-02 +LEU 34 O 500 GLN 15 CD 220 0.851E+00 -0.370E+00 -0.237E-02 +LEU 34 O 500 LYS 16 C 233 0.893E+00 -0.370E+00 -0.177E-02 +MET 35 C 518 GLN 15 NE2 222 0.100E+01 -0.407E+00 -0.105E-02 +MET 35 C 518 ILE 32 O 474 0.931E+00 -0.319E+00 -0.138E-02 +MET 35 C 518 GLY 33 O 493 0.611E+00 -0.566E+00 -0.169E-01 +MET 35 C 518 LEU 34 N 497 0.693E+00 -0.306E+00 -0.945E-02 +MET 35 C 518 LEU 34 O 500 0.819E+00 -0.354E+00 -0.297E-02 +MET 35 C 518 LEU 34 CD2 504 0.394E+00 -0.389E+00 -0.152E+00 +MET 35 C 518 MET 35 N 516 0.730E+00 -0.308E+00 -0.694E-02 +MET 35 O 519 GLN 15 CD 220 0.972E+00 -0.303E+00 -0.107E-02 +MET 35 O 519 LYS 16 C 233 0.981E+00 -0.324E+00 -0.101E-02 +MET 35 O 519 ILE 32 C 473 0.758E+00 -0.391E+00 -0.472E-02 +MET 35 O 519 ILE 32 CD1 478 0.371E+00 0.356E+00 -0.236E+00 +MET 35 O 519 GLY 33 C 492 0.655E+00 -0.529E+00 -0.113E-01 +MET 35 O 519 LEU 34 C 499 0.737E+00 -0.415E+00 -0.559E-02 +MET 35 O 519 LEU 34 CG 502 0.470E+00 -0.367E+00 -0.853E-01 +MET 35 O 519 LEU 34 CD2 504 0.351E+00 0.502E+00 -0.243E+00 +MET 35 CB 520 LEU 34 CD2 504 0.424E+00 -0.102E-01 -0.123E+00 +MET 35 SD 522 LEU 34 CD2 504 0.461E+00 0.926E-01 -0.163E+00 +VAL 36 N 533 GLY 33 C 492 0.642E+00 -0.438E+00 -0.149E-01 +VAL 36 N 533 LEU 34 C 499 0.673E+00 -0.393E+00 -0.113E-01 +VAL 36 N 533 LEU 34 CD2 504 0.438E+00 0.222E+00 -0.136E+00 +VAL 36 C 535 GLY 33 O 493 0.497E+00 -0.674E+00 -0.560E-01 +VAL 36 C 535 LEU 34 O 500 0.721E+00 -0.332E+00 -0.639E-02 +VAL 36 C 535 MET 35 N 516 0.552E+00 -0.410E+00 -0.358E-01 +VAL 36 C 535 MET 35 O 519 0.683E+00 -0.375E+00 -0.882E-02 +VAL 36 C 535 VAL 36 N 533 0.625E+00 -0.356E+00 -0.173E-01 +VAL 36 C 535 VAL 36 O 536 0.587E+00 -0.367E+00 -0.216E-01 +VAL 36 O 536 GLY 33 C 492 0.698E+00 -0.334E+00 -0.773E-02 +VAL 36 O 536 LEU 34 C 499 0.646E+00 -0.384E+00 -0.122E-01 +VAL 36 O 536 MET 35 C 518 0.656E+00 -0.389E+00 -0.112E-01 +VAL 36 O 536 MET 35 HN 524 0.494E+00 -0.342E+00 -0.172E-02 +VAL 36 CB 537 GLY 33 O 493 0.549E+00 -0.472E+00 -0.357E-01 +VAL 36 HN 540 GLY 33 O 493 0.606E+00 -0.423E+00 -0.501E-03 +GLY 37 N 549 GLY 33 C 492 0.537E+00 -0.537E+00 -0.419E-01 +GLY 37 N 549 GLY 33 O 493 0.433E+00 0.791E+00 -0.145E+00 +GLY 37 N 549 LEU 34 C 499 0.539E+00 -0.524E+00 -0.408E-01 +GLY 37 N 549 LEU 34 HA 506 0.379E+00 -0.301E+00 -0.508E-01 +GLY 37 N 549 MET 35 C 518 0.530E+00 -0.569E+00 -0.447E-01 +GLY 37 N 549 MET 35 HN 524 0.388E+00 -0.580E+00 -0.972E-02 +GLY 37 N 549 VAL 36 C 535 0.558E+00 -0.378E+00 -0.336E-01 +GLY 37 N 549 VAL 36 O 536 0.454E+00 0.557E+00 -0.113E+00 +GLY 37 N 549 VAL 36 HN 540 0.505E+00 -0.469E+00 -0.205E-02 +GLY 37 CA 550 GLY 33 O 493 0.444E+00 0.256E+00 -0.115E+00 +GLY 37 CA 550 MET 35 N 516 0.402E+00 0.256E+00 -0.193E+00 +GLY 37 CA 550 MET 35 CA 517 0.420E+00 0.508E-01 -0.143E+00 +GLY 37 CA 550 MET 35 C 518 0.398E+00 -0.399E+00 -0.150E+00 +GLY 37 CA 550 MET 35 O 519 0.439E+00 0.292E+00 -0.121E+00 +GLY 37 CA 550 MET 35 HN 524 0.306E+00 -0.382E+00 -0.346E-01 +GLY 37 CA 550 VAL 36 N 533 0.387E+00 0.322E+00 -0.213E+00 +GLY 37 CA 550 VAL 36 CA 534 0.455E+00 0.246E-01 -0.103E+00 +GLY 37 CA 550 VAL 36 C 535 0.430E+00 -0.243E+00 -0.116E+00 +GLY 37 CA 550 VAL 36 O 536 0.333E+00 0.435E+00 -0.179E+00 +GLY 37 C 551 GLY 33 O 493 0.501E+00 -0.857E+00 -0.533E-01 +GLY 37 C 551 LEU 34 N 497 0.629E+00 -0.360E+00 -0.167E-01 +GLY 37 C 551 LEU 34 O 500 0.694E+00 -0.465E+00 -0.803E-02 +GLY 37 C 551 MET 35 N 516 0.502E+00 -0.663E+00 -0.608E-01 +GLY 37 C 551 MET 35 O 519 0.450E+00 -0.124E+01 -0.948E-01 +GLY 37 C 551 VAL 36 N 533 0.408E+00 -0.126E+01 -0.162E+00 +GLY 37 C 551 VAL 36 CA 534 0.433E+00 -0.125E+00 -0.113E+00 +GLY 37 C 551 VAL 36 C 535 0.360E+00 0.175E+01 -0.115E+00 +GLY 37 C 551 VAL 36 O 536 0.286E+00 -0.301E+01 0.145E+01 +GLY 37 C 551 GLY 37 N 549 0.458E+00 -0.782E+00 -0.980E-01 +GLY 37 C 551 GLY 37 O 552 0.646E+00 -0.489E+00 -0.122E-01 +GLY 37 C 551 GLY 38 N 556 0.670E+00 -0.334E+00 -0.116E-01 +GLY 37 C 551 GLY 38 O 559 0.758E+00 -0.359E+00 -0.473E-02 +GLY 37 O 552 GLY 33 C 492 0.608E+00 -0.554E+00 -0.175E-01 +GLY 37 O 552 LEU 34 C 499 0.586E+00 -0.593E+00 -0.217E-01 +GLY 37 O 552 MET 35 C 518 0.389E+00 -0.167E+01 -0.182E+00 +GLY 37 O 552 MET 35 O 519 0.389E+00 0.158E+01 -0.214E+00 +GLY 37 O 552 MET 35 HN 524 0.434E+00 -0.590E+00 -0.370E-02 +GLY 37 O 552 VAL 36 N 533 0.352E+00 0.163E+01 -0.305E+00 +GLY 37 O 552 VAL 36 CA 534 0.349E+00 0.194E+00 -0.241E+00 +GLY 37 O 552 VAL 36 C 535 0.286E+00 -0.291E+01 0.145E+01 +GLY 37 O 552 VAL 36 CB 537 0.419E+00 -0.904E+00 -0.152E+00 +GLY 37 O 552 VAL 36 CG1 538 0.456E+00 0.167E+00 -0.100E+00 +GLY 37 O 552 VAL 36 HN 540 0.402E+00 -0.112E+01 -0.580E-02 +GLY 37 O 552 GLY 37 N 549 0.337E+00 0.153E+01 -0.292E+00 +GLY 37 O 552 GLY 37 CA 550 0.380E+00 0.381E+00 -0.221E+00 +GLY 37 O 552 GLY 37 C 551 0.487E+00 -0.919E+00 -0.627E-01 +GLY 37 O 552 GLY 37 HN 553 0.428E+00 -0.551E+00 -0.399E-02 +GLY 37 O 552 GLY 37 HA1 554 0.325E+00 -0.405E+00 -0.840E-01 +GLY 37 O 552 GLY 38 C 558 0.675E+00 -0.448E+00 -0.947E-02 +GLY 37 O 552 GLY 38 HN 560 0.544E+00 -0.310E+00 -0.959E-03 +GLY 37 HN 553 GLY 33 O 493 0.360E+00 -0.868E+00 -0.111E-01 +GLY 37 HN 553 MET 35 N 516 0.493E+00 -0.302E+00 -0.235E-02 +GLY 37 HN 553 VAL 36 N 533 0.503E+00 -0.328E+00 -0.209E-02 +GLY 37 HN 553 VAL 36 O 536 0.423E+00 -0.453E+00 -0.432E-02 +GLY 37 HA2 555 MET 35 N 516 0.307E+00 -0.366E+00 -0.764E-01 +GLY 37 HA2 555 VAL 36 N 533 0.306E+00 -0.424E+00 -0.739E-01 +GLY 37 HA2 555 VAL 36 O 536 0.315E+00 -0.351E+00 -0.904E-01 +GLY 38 N 556 GLY 33 C 492 0.644E+00 -0.362E+00 -0.146E-01 +GLY 38 N 556 LEU 34 C 499 0.684E+00 -0.316E+00 -0.102E-01 +GLY 38 N 556 MET 35 C 518 0.568E+00 -0.488E+00 -0.303E-01 +GLY 38 N 556 VAL 36 C 535 0.462E+00 -0.588E+00 -0.935E-01 +GLY 38 N 556 VAL 36 O 536 0.339E+00 0.120E+01 -0.298E+00 +GLY 38 N 556 VAL 36 CB 537 0.578E+00 -0.310E+00 -0.310E-01 +GLY 38 N 556 VAL 36 HN 540 0.559E+00 -0.371E+00 -0.112E-02 +GLY 38 N 556 GLY 37 C 551 0.656E+00 -0.348E+00 -0.131E-01 +GLY 38 CA 557 VAL 36 O 536 0.415E+00 0.241E+00 -0.159E+00 +GLY 38 C 558 ILE 31 O 455 0.839E+00 -0.366E+00 -0.258E-02 +GLY 38 C 558 ILE 32 O 474 0.917E+00 -0.316E+00 -0.151E-02 +GLY 38 C 558 GLY 33 N 490 0.700E+00 -0.306E+00 -0.891E-02 +GLY 38 C 558 GLY 33 O 493 0.502E+00 -0.854E+00 -0.529E-01 +GLY 38 C 558 LEU 34 O 500 0.883E+00 -0.302E+00 -0.190E-02 +GLY 38 C 558 MET 35 O 519 0.764E+00 -0.393E+00 -0.450E-02 +GLY 38 C 558 VAL 36 N 533 0.659E+00 -0.415E+00 -0.127E-01 +GLY 38 C 558 VAL 36 O 536 0.446E+00 -0.908E+00 -0.100E+00 +GLY 38 C 558 GLY 37 N 549 0.635E+00 -0.372E+00 -0.158E-01 +GLY 38 C 558 GLY 37 O 552 0.730E+00 -0.385E+00 -0.593E-02 +GLY 38 C 558 GLY 38 O 559 0.785E+00 -0.337E+00 -0.384E-02 +GLY 38 C 558 VAL 39 N 563 0.781E+00 -0.301E+00 -0.466E-02 +GLY 38 O 559 ILE 31 C 454 0.817E+00 -0.307E+00 -0.301E-02 +GLY 38 O 559 ILE 32 C 473 0.687E+00 -0.424E+00 -0.851E-02 +GLY 38 O 559 GLY 33 C 492 0.498E+00 -0.871E+00 -0.554E-01 +GLY 38 O 559 GLY 33 O 493 0.384E+00 0.147E+01 -0.226E+00 +GLY 38 O 559 GLY 33 HN 494 0.492E+00 -0.392E+00 -0.175E-02 +GLY 38 O 559 LEU 34 C 499 0.683E+00 -0.431E+00 -0.880E-02 +GLY 38 O 559 MET 35 C 518 0.691E+00 -0.441E+00 -0.820E-02 +GLY 38 O 559 VAL 36 C 535 0.545E+00 -0.543E+00 -0.332E-01 +GLY 38 O 559 VAL 36 O 536 0.443E+00 0.807E+00 -0.111E+00 +GLY 38 O 559 VAL 36 CB 537 0.546E+00 -0.478E+00 -0.371E-01 +GLY 38 O 559 VAL 36 HN 540 0.594E+00 -0.441E+00 -0.565E-03 +GLY 38 O 559 GLY 37 C 551 0.751E+00 -0.365E+00 -0.501E-02 +GLY 38 O 559 GLY 38 C 558 0.777E+00 -0.343E+00 -0.409E-02 +GLY 38 HN 560 GLY 33 O 493 0.543E+00 -0.312E+00 -0.974E-03 +GLY 38 HN 560 VAL 36 O 536 0.427E+00 -0.443E+00 -0.409E-02 +VAL 39 N 563 GLY 33 C 492 0.703E+00 -0.366E+00 -0.872E-02 +VAL 39 N 563 VAL 36 C 535 0.635E+00 -0.345E+00 -0.159E-01 +VAL 39 N 563 GLY 37 C 551 0.730E+00 -0.340E+00 -0.696E-02 +VAL 39 N 563 GLY 38 C 558 0.761E+00 -0.315E+00 -0.542E-02 +VAL 39 CB 567 GLY 29 O 438 0.641E+00 -0.338E+00 -0.144E-01 +VAL 39 CB 567 ILE 31 O 455 0.601E+00 -0.471E+00 -0.211E-01 +VAL 39 CB 567 GLY 33 O 493 0.592E+00 -0.400E+00 -0.231E-01 +VAL 39 HN 570 GLY 33 O 493 0.688E+00 -0.327E+00 -0.236E-03 +VAL 39 HN 570 VAL 36 O 536 0.563E+00 -0.395E+00 -0.778E-03 +VAL 39 HN 570 GLY 37 O 552 0.709E+00 -0.308E+00 -0.196E-03 +VAL 40 N 579 GLY 38 C 558 0.770E+00 -0.308E+00 -0.506E-02 +VAL 40 N 579 VAL 39 C 565 0.641E+00 -0.338E+00 -0.150E-01 +VAL 40 N 579 VAL 39 HN 570 0.663E+00 -0.311E+00 -0.401E-03 +VAL 40 C 581 GLY 29 O 438 0.661E+00 -0.359E+00 -0.107E-01 +VAL 40 C 581 VAL 39 O 566 0.606E+00 -0.342E+00 -0.178E-01 +VAL 40 C 581 VAL 40 N 579 0.636E+00 -0.343E+00 -0.156E-01 +VAL 40 C 581 ILE 41 N 595 0.604E+00 -0.384E+00 -0.213E-01 +VAL 40 C 581 ILE 41 O 598 0.627E+00 -0.487E+00 -0.146E-01 +VAL 40 O 582 LYS 28 C 415 0.689E+00 -0.427E+00 -0.838E-02 +VAL 40 O 582 GLY 29 C 437 0.593E+00 -0.465E+00 -0.202E-01 +VAL 40 O 582 VAL 39 C 565 0.599E+00 -0.351E+00 -0.192E-01 +VAL 40 O 582 VAL 40 C 581 0.545E+00 -0.432E+00 -0.331E-01 +VAL 40 O 582 VAL 40 CB 583 0.577E+00 -0.336E+00 -0.268E-01 +VAL 40 O 582 VAL 40 HN 586 0.626E+00 -0.315E+00 -0.414E-03 +VAL 40 O 582 ILE 41 C 597 0.644E+00 -0.384E+00 -0.125E-01 +VAL 40 O 582 ILE 41 HN 603 0.451E+00 -0.498E+00 -0.293E-02 +VAL 40 CB 583 VAL 39 O 566 0.465E+00 -0.555E+00 -0.904E-01 +VAL 40 CB 583 VAL 40 N 579 0.570E+00 -0.383E+00 -0.334E-01 +VAL 40 CB 583 VAL 40 CG2 585 0.444E+00 -0.138E+00 -0.114E+00 +VAL 40 HN 586 GLY 29 O 438 0.674E+00 -0.340E+00 -0.266E-03 +VAL 40 HN 586 ILE 31 O 455 0.752E+00 -0.336E+00 -0.138E-03 +VAL 40 HN 586 VAL 39 N 563 0.630E+00 -0.345E+00 -0.544E-03 +VAL 40 HN 586 VAL 39 O 566 0.490E+00 -0.545E+00 -0.179E-02 +VAL 40 HN 586 VAL 40 N 579 0.577E+00 -0.417E+00 -0.923E-03 +VAL 40 HN 586 ILE 41 N 595 0.665E+00 -0.309E+00 -0.391E-03 +VAL 40 HN 586 ILE 41 O 598 0.762E+00 -0.328E+00 -0.128E-03 +ILE 41 N 595 LYS 28 C 415 0.712E+00 -0.446E+00 -0.807E-02 +ILE 41 N 595 GLY 29 C 437 0.722E+00 -0.348E+00 -0.743E-02 +ILE 41 N 595 ILE 41 C 597 0.743E+00 -0.323E+00 -0.627E-02 +ILE 41 N 595 ILE 41 HN 603 0.571E+00 -0.320E+00 -0.984E-03 +ILE 41 C 597 LYS 28 O 416 0.688E+00 -0.467E+00 -0.840E-02 +ILE 41 C 597 GLY 29 N 435 0.603E+00 -0.407E+00 -0.215E-01 +ILE 41 C 597 GLY 29 O 438 0.791E+00 -0.326E+00 -0.367E-02 +ILE 41 C 597 ILE 41 N 595 0.743E+00 -0.323E+00 -0.626E-02 +ILE 41 C 597 ILE 41 O 598 0.635E+00 -0.604E+00 -0.135E-01 +ILE 41 C 597 ALA 42 OXT 624 0.866E+00 -0.304E+00 -0.214E-02 +ILE 41 O 598 ASN 27 C 401 0.830E+00 -0.395E+00 -0.275E-02 +ILE 41 O 598 LYS 28 C 415 0.555E+00 -0.103E+01 -0.298E-01 +ILE 41 O 598 LYS 28 CG 418 0.355E+00 -0.143E+00 -0.246E+00 +ILE 41 O 598 LYS 28 CD 419 0.406E+00 0.146E+00 -0.175E+00 +ILE 41 O 598 LYS 28 CE 420 0.420E+00 0.194E+00 -0.150E+00 +ILE 41 O 598 LYS 28 HE1 430 0.354E+00 -0.525E+00 -0.375E-01 +ILE 41 O 598 LYS 28 HZ1 432 0.566E+00 -0.401E+00 -0.758E-03 +ILE 41 O 598 LYS 28 HZ2 433 0.603E+00 -0.350E+00 -0.518E-03 +ILE 41 O 598 LYS 28 HZ3 434 0.622E+00 -0.327E+00 -0.429E-03 +ILE 41 O 598 GLY 29 C 437 0.726E+00 -0.474E+00 -0.613E-02 +ILE 41 O 598 GLY 29 HN 439 0.526E+00 -0.407E+00 -0.117E-02 +ILE 41 O 598 ILE 41 C 597 0.720E+00 -0.471E+00 -0.643E-02 +ILE 41 O 598 ILE 41 HN 603 0.655E+00 -0.328E+00 -0.315E-03 +ILE 41 O 598 ALA 42 C 616 0.837E+00 -0.360E+00 -0.262E-02 +ILE 41 CG2 601 GLY 29 N 435 0.433E+00 0.202E+00 -0.145E+00 +ILE 41 CG2 601 GLY 29 CA 436 0.388E+00 0.924E-01 -0.176E+00 +ILE 41 HA 604 ILE 41 O 598 0.506E+00 -0.306E+00 -0.871E-02 +ALA 42 N 614 LYS 28 C 415 0.770E+00 -0.346E+00 -0.504E-02 +ALA 42 C 616 ILE 41 O 598 0.694E+00 -0.507E+00 -0.802E-02 +ALA 42 O 623 LYS 28 C 415 0.933E+00 -0.344E+00 -0.137E-02 +ALA 42 O 623 ILE 41 C 597 0.806E+00 -0.343E+00 -0.327E-02 +ALA 42 OXT 624 LYS 28 C 415 0.808E+00 -0.435E+00 -0.322E-02 +ALA 42 OXT 624 LYS 28 HE1 430 0.371E+00 -0.414E+00 -0.292E-01 +ALA 42 OXT 624 LYS 28 HZ1 432 0.538E+00 -0.402E+00 -0.102E-02 +ALA 42 OXT 624 LYS 28 HZ3 434 0.602E+00 -0.314E+00 -0.525E-03 +ALA 42 OXT 624 ILE 41 C 597 0.800E+00 -0.348E+00 -0.343E-02
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/promap/test-data/2-finedata.txt Thu Apr 19 19:40:39 2018 -0400 @@ -0,0 +1,701 @@ +ASP 1 N 1 ASP 1 C 3 0.702E+00 -0.347E+00 -0.876E-02 +ASP 1 N 1 ASP 1 CG 6 0.104E+01 -0.302E+00 -0.835E-03 +ASP 1 N 1 ALA 2 C 14 0.838E+00 -0.323E+00 -0.305E-02 +ASP 1 CG 6 ASP 1 N 1 0.846E+00 -0.416E+00 -0.288E-02 +ASP 1 CG 6 ASP 1 O 4 0.582E+00 -0.771E+00 -0.227E-01 +ASP 1 CG 6 ALA 2 N 12 0.639E+00 -0.511E+00 -0.153E-01 +ASP 1 CG 6 ALA 2 O 15 0.758E+00 -0.502E+00 -0.474E-02 +ASP 1 CG 6 ALA 2 CB 16 0.473E+00 -0.570E+00 -0.748E-01 +ASP 1 CG 6 GLU 3 N 22 0.703E+00 -0.441E+00 -0.872E-02 +ASP 1 CG 6 GLU 3 O 25 0.744E+00 -0.555E+00 -0.530E-02 +ASP 1 CG 6 GLU 3 OE1 29 0.981E+00 -0.486E+00 -0.101E-02 +ASP 1 CG 6 GLU 3 OE2 30 0.100E+01 -0.471E+00 -0.891E-03 +ASP 1 OD1 7 ASP 1 C 3 0.658E+00 -0.515E+00 -0.109E-01 +ASP 1 OD1 7 ASP 1 CG 6 0.104E+01 -0.395E+00 -0.711E-03 +ASP 1 OD1 7 ALA 2 C 14 0.715E+00 -0.563E+00 -0.670E-02 +ASP 1 OD1 7 GLU 3 C 24 0.895E+00 -0.313E+00 -0.175E-02 +ASP 1 OD1 7 GLU 3 CD 28 0.104E+01 -0.408E+00 -0.732E-03 +ASP 1 OD2 8 ASP 1 C 3 0.604E+00 -0.616E+00 -0.182E-01 +ASP 1 OD2 8 ASP 1 CG 6 0.974E+00 -0.435E+00 -0.105E-02 +ASP 1 OD2 8 ALA 2 C 14 0.569E+00 -0.901E+00 -0.258E-01 +ASP 1 OD2 8 ALA 2 CB 16 0.386E+00 0.937E+00 -0.212E+00 +ASP 1 OD2 8 ALA 2 HN 17 0.639E+00 -0.363E+00 -0.365E-03 +ASP 1 OD2 8 ALA 2 HA 18 0.421E+00 -0.394E+00 -0.236E-01 +ASP 1 OD2 8 ALA 2 HB2 20 0.278E+00 -0.778E+00 0.183E-01 +ASP 1 OD2 8 GLU 3 C 24 0.692E+00 -0.495E+00 -0.817E-02 +ASP 1 OD2 8 GLU 3 CD 28 0.883E+00 -0.521E+00 -0.190E-02 +ASP 1 OD2 8 GLU 3 HN 31 0.537E+00 -0.552E+00 -0.103E-02 +ASP 1 OD2 8 PHE 4 C 39 0.101E+01 -0.302E+00 -0.833E-03 +GLU 3 CD 28 GLU 3 O 25 0.936E+00 -0.385E+00 -0.134E-02 +GLU 3 CD 28 ARG 5 NH1 66 0.923E+00 -0.456E+00 -0.171E-02 +GLU 3 CD 28 ARG 5 NH2 67 0.105E+01 -0.377E+00 -0.800E-03 +GLU 3 OE2 30 GLU 3 C 24 0.964E+00 -0.315E+00 -0.113E-02 +GLU 3 OE2 30 ARG 5 CZ 65 0.918E+00 -0.408E+00 -0.150E-02 +GLU 3 OE2 30 ARG 51HH1 77 0.814E+00 -0.344E+00 -0.857E-04 +GLU 3 OE2 30 ARG 52HH1 78 0.717E+00 -0.434E+00 -0.184E-03 +GLU 3 OE2 30 ARG 52HH2 80 0.858E+00 -0.315E+00 -0.625E-04 +PHE 4 C 39 GLU 3 O 25 0.859E+00 -0.317E+00 -0.224E-02 +ARG 5 C 59 GLU 3 O 25 0.887E+00 -0.401E+00 -0.185E-02 +ARG 5 C 59 ARG 5 NH1 66 0.842E+00 -0.506E+00 -0.297E-02 +ARG 5 C 59 ARG 5 NH2 67 0.103E+01 -0.367E+00 -0.871E-03 +ARG 5 NE 64 GLU 3 O 25 0.521E+00 -0.730E+00 -0.527E-01 +ARG 5 NE 64 GLU 3 OE1 29 0.856E+00 -0.376E+00 -0.279E-02 +ARG 5 NE 64 ARG 5 NH1 66 0.648E+00 -0.525E+00 -0.173E-01 +ARG 5 NE 64 ARG 5 NH2 67 0.803E+00 -0.349E+00 -0.485E-02 +ARG 5 CZ 65 ASP 1 O 4 0.806E+00 -0.308E+00 -0.327E-02 +ARG 5 CZ 65 ALA 2 O 15 0.861E+00 -0.306E+00 -0.222E-02 +ARG 5 CZ 65 GLU 3 N 22 0.681E+00 -0.356E+00 -0.105E-01 +ARG 5 CZ 65 GLU 3 O 25 0.557E+00 -0.762E+00 -0.292E-01 +ARG 5 CZ 65 GLU 3 OE1 29 0.858E+00 -0.456E+00 -0.226E-02 +ARG 5 CZ 65 GLU 3 OE2 30 0.989E+00 -0.365E+00 -0.964E-03 +ARG 5 CZ 65 ARG 5 NH1 66 0.740E+00 -0.493E+00 -0.642E-02 +ARG 5 CZ 65 ARG 5 NH2 67 0.879E+00 -0.364E+00 -0.229E-02 +ARG 5 NH1 66 ALA 2 C 14 0.806E+00 -0.425E+00 -0.384E-02 +ARG 5 NH1 66 GLU 3 C 24 0.755E+00 -0.394E+00 -0.568E-02 +ARG 5 NH1 66 GLU 3 CD 28 0.101E+01 -0.395E+00 -0.972E-03 +ARG 5 NH1 66 GLU 3 HN 31 0.666E+00 -0.328E+00 -0.389E-03 +ARG 5 NH1 66 ARG 5 CZ 65 0.967E+00 -0.314E+00 -0.129E-02 +ARG 5 NH2 67 ASP 1 C 3 0.714E+00 -0.412E+00 -0.789E-02 +ARG 5 NH2 67 ASP 1 CG 6 0.974E+00 -0.409E+00 -0.124E-02 +ARG 5 NH2 67 ALA 2 C 14 0.668E+00 -0.605E+00 -0.118E-01 +ARG 5 NH2 67 GLU 3 C 24 0.663E+00 -0.505E+00 -0.123E-01 +ARG 5 NH2 67 GLU 3 CD 28 0.832E+00 -0.541E+00 -0.319E-02 +ARG 5 NH2 67 GLU 3 HN 31 0.532E+00 -0.530E+00 -0.149E-02 +ARG 5 NH2 67 ARG 5 CZ 65 0.825E+00 -0.406E+00 -0.336E-02 +ARG 5 NH2 67 ARG 51HH1 77 0.741E+00 -0.340E+00 -0.206E-03 +ARG 5 NH2 67 ARG 52HH1 78 0.672E+00 -0.409E+00 -0.368E-03 +ARG 5 NH2 67 ARG 52HH2 80 0.792E+00 -0.301E+00 -0.137E-03 +ARG 51HH1 77 GLU 3 O 25 0.668E+00 -0.359E+00 -0.282E-03 +ARG 52HH1 78 GLU 3 O 25 0.687E+00 -0.339E+00 -0.237E-03 +ARG 51HH2 79 GLU 3 N 22 0.587E+00 -0.334E+00 -0.827E-03 +ARG 51HH2 79 GLU 3 O 25 0.520E+00 -0.615E+00 -0.125E-02 +ARG 51HH2 79 GLU 3 OE1 29 0.691E+00 -0.465E+00 -0.228E-03 +ARG 51HH2 79 GLU 3 OE2 30 0.838E+00 -0.328E+00 -0.719E-04 +ARG 51HH2 79 ARG 5 NH1 66 0.657E+00 -0.429E+00 -0.423E-03 +ARG 51HH2 79 ARG 5 NH2 67 0.753E+00 -0.329E+00 -0.186E-03 +ARG 52HH2 80 ASP 1 O 4 0.637E+00 -0.334E+00 -0.374E-03 +ARG 52HH2 80 GLU 3 O 25 0.610E+00 -0.431E+00 -0.481E-03 +ARG 52HH2 80 GLU 3 OE1 29 0.795E+00 -0.359E+00 -0.988E-04 +HIS 6 C 83 ARG 5 O 60 0.986E+00 -0.300E+00 -0.982E-03 +HIS 6 C 83 ARG 5 NH1 66 0.831E+00 -0.468E+00 -0.320E-02 +HIS 6 C 83 ARG 5 NH2 67 0.990E+00 -0.355E+00 -0.113E-02 +HIS 6 O 84 ARG 5 CZ 65 0.810E+00 -0.323E+00 -0.318E-02 +HIS 6 O 84 ARG 51HH1 77 0.684E+00 -0.305E+00 -0.244E-03 +HIS 6 O 84 ARG 52HH1 78 0.676E+00 -0.313E+00 -0.262E-03 +ASP 7 CG 103 ARG 5 NH1 66 0.971E+00 -0.411E+00 -0.127E-02 +ASP 7 CG 103 ARG 5 NH2 67 0.104E+01 -0.370E+00 -0.827E-03 +ASP 7 OD2 105 ARG 5 CZ 65 0.983E+00 -0.326E+00 -0.999E-03 +TYR 10 C 130 HIS 13 O 183 0.783E+00 -0.377E+00 -0.391E-02 +TYR 10 C 130 HIS 13 ND1 186 0.763E+00 -0.315E+00 -0.533E-02 +TYR 10 O 131 HIS 13 C 182 0.815E+00 -0.372E+00 -0.308E-02 +TYR 10 O 131 LYS 16 C 233 0.973E+00 -0.306E+00 -0.106E-02 +TYR 10 CE1 136 PHE 4 CE1 45 0.418E+00 0.130E+00 -0.115E+00 +TYR 10 OH 139 PHE 4 C 39 0.720E+00 -0.308E+00 -0.707E-02 +TYR 10 OH 139 PHE 4 CE1 45 0.434E+00 0.272E+00 -0.123E+00 +TYR 10 OH 139 PHE 4 HE1 54 0.364E+00 -0.340E+00 -0.627E-01 +TYR 10 OH 139 ARG 5 C 59 0.754E+00 -0.377E+00 -0.539E-02 +TYR 10 OH 139 ARG 5 CZ 65 0.729E+00 -0.311E+00 -0.662E-02 +TYR 10 OH 139 ARG 51HH1 77 0.550E+00 -0.385E+00 -0.105E-02 +TYR 10 HH 148 ARG 5 O 60 0.585E+00 -0.389E+00 0.000E+00 +TYR 10 HH 148 ARG 5 NH1 66 0.543E+00 -0.546E+00 0.000E+00 +GLU 11 O 152 LYS 16 C 233 0.103E+01 -0.317E+00 -0.757E-03 +VAL 12 C 166 HIS 13 O 183 0.584E+00 -0.483E+00 -0.221E-01 +VAL 12 O 167 HIS 13 C 182 0.620E+00 -0.482E+00 -0.155E-01 +VAL 12 O 167 HIS 14 C 199 0.776E+00 -0.312E+00 -0.410E-02 +HIS 13 N 180 HIS 13 C 182 0.682E+00 -0.518E+00 -0.104E-01 +HIS 13 N 180 HIS 14 C 199 0.737E+00 -0.447E+00 -0.657E-02 +HIS 13 N 180 LYS 16 C 233 0.760E+00 -0.462E+00 -0.546E-02 +HIS 13 C 182 HIS 13 N 180 0.897E+00 -0.318E+00 -0.203E-02 +HIS 13 C 182 HIS 13 O 183 0.614E+00 -0.644E+00 -0.165E-01 +HIS 13 C 182 HIS 14 N 197 0.744E+00 -0.439E+00 -0.621E-02 +HIS 13 C 182 HIS 14 O 200 0.649E+00 -0.574E+00 -0.119E-01 +HIS 13 C 182 GLN 15 N 214 0.622E+00 -0.459E+00 -0.180E-01 +HIS 13 C 182 GLN 15 O 217 0.732E+00 -0.484E+00 -0.582E-02 +HIS 13 C 182 GLN 15 OE1 221 0.772E+00 -0.488E+00 -0.425E-02 +HIS 13 C 182 GLN 15 NE2 222 0.852E+00 -0.578E+00 -0.276E-02 +HIS 13 C 182 LYS 16 N 231 0.584E+00 -0.591E+00 -0.259E-01 +HIS 13 C 182 LYS 16 O 234 0.544E+00 -0.894E+00 -0.335E-01 +HIS 13 O 183 HIS 13 C 182 0.821E+00 -0.369E+00 -0.293E-02 +HIS 13 O 183 HIS 14 C 199 0.759E+00 -0.424E+00 -0.468E-02 +HIS 13 O 183 GLN 15 CD 220 0.848E+00 -0.352E+00 -0.241E-02 +HIS 13 O 183 LYS 16 C 233 0.726E+00 -0.505E+00 -0.614E-02 +HIS 13 CB 184 LYS 16 N 231 0.465E+00 0.229E+00 -0.102E+00 +HIS 13 CG 185 LYS 16 O 234 0.525E+00 -0.407E+00 -0.412E-01 +HIS 13 ND1 186 HIS 13 C 182 0.735E+00 -0.360E+00 -0.668E-02 +HIS 13 ND1 186 LYS 16 C 233 0.628E+00 -0.537E+00 -0.169E-01 +HIS 13 CD2 187 LYS 16 C 233 0.645E+00 -0.358E+00 -0.117E-01 +HIS 14 N 197 HIS 13 C 182 0.688E+00 -0.510E+00 -0.990E-02 +HIS 14 N 197 HIS 14 C 199 0.563E+00 -0.776E+00 -0.320E-01 +HIS 14 N 197 GLN 15 C 216 0.554E+00 -0.509E+00 -0.351E-01 +HIS 14 N 197 GLN 15 CD 220 0.642E+00 -0.591E+00 -0.149E-01 +HIS 14 N 197 GLN 15 HN 223 0.582E+00 -0.328E+00 -0.874E-03 +HIS 14 N 197 GLN 15 HA 224 0.367E+00 -0.513E+00 -0.585E-01 +HIS 14 N 197 LYS 16 C 233 0.590E+00 -0.767E+00 -0.244E-01 +HIS 14 N 197 LYS 16 HN 240 0.441E+00 -0.525E+00 -0.458E-02 +HIS 14 C 199 HIS 13 O 183 0.798E+00 -0.387E+00 -0.347E-02 +HIS 14 C 199 HIS 14 N 197 0.847E+00 -0.349E+00 -0.287E-02 +HIS 14 C 199 HIS 14 O 200 0.643E+00 -0.584E+00 -0.126E-01 +HIS 14 C 199 GLN 15 N 214 0.626E+00 -0.452E+00 -0.172E-01 +HIS 14 C 199 GLN 15 O 217 0.708E+00 -0.516E+00 -0.709E-02 +HIS 14 C 199 GLN 15 OE1 221 0.572E+00 -0.890E+00 -0.250E-01 +HIS 14 C 199 GLN 15 NE2 222 0.597E+00 -0.114E+01 -0.228E-01 +HIS 14 C 199 LYS 16 N 231 0.526E+00 -0.747E+00 -0.469E-01 +HIS 14 C 199 LYS 16 O 234 0.398E+00 -0.191E+01 -0.167E+00 +HIS 14 C 199 LEU 17 N 253 0.616E+00 -0.429E+00 -0.189E-01 +HIS 14 C 199 LEU 17 O 256 0.875E+00 -0.350E+00 -0.201E-02 +HIS 14 O 200 HIS 14 C 199 0.732E+00 -0.454E+00 -0.584E-02 +HIS 14 O 200 GLN 15 C 216 0.665E+00 -0.346E+00 -0.103E-01 +HIS 14 O 200 GLN 15 CD 220 0.543E+00 -0.851E+00 -0.339E-01 +HIS 14 O 200 GLN 151HE2 229 0.562E+00 -0.480E+00 -0.789E-03 +HIS 14 O 200 GLN 152HE2 230 0.652E+00 -0.351E+00 -0.325E-03 +HIS 14 O 200 LYS 16 C 233 0.587E+00 -0.776E+00 -0.215E-01 +HIS 14 O 200 LYS 16 HN 240 0.517E+00 -0.357E+00 -0.130E-02 +HIS 14 CB 201 HIS 14 C 199 0.468E+00 -0.343E+00 -0.786E-01 +HIS 14 CB 201 HIS 14 O 200 0.416E+00 0.368E+00 -0.156E+00 +HIS 14 CB 201 GLN 15 N 214 0.462E+00 0.207E+00 -0.105E+00 +HIS 14 CB 201 GLN 15 CA 215 0.398E+00 -0.289E-01 -0.168E+00 +HIS 14 CB 201 GLN 15 CB 218 0.408E+00 0.235E-01 -0.159E+00 +HIS 14 CB 201 GLN 15 CG 219 0.361E+00 0.203E-01 -0.149E+00 +HIS 14 CG 202 HIS 14 C 199 0.422E+00 0.815E+00 -0.111E+00 +HIS 14 CG 202 HIS 14 O 200 0.351E+00 -0.106E+01 -0.216E+00 +HIS 14 CG 202 GLN 15 N 214 0.458E+00 -0.387E+00 -0.979E-01 +HIS 14 CG 202 GLN 15 CA 215 0.440E+00 0.409E-01 -0.105E+00 +HIS 14 CG 202 GLN 15 NE2 222 0.663E+00 -0.385E+00 -0.123E-01 +HIS 14 ND1 203 HIS 13 C 182 0.643E+00 -0.467E+00 -0.147E-01 +HIS 14 ND1 203 HIS 14 C 199 0.458E+00 -0.101E+01 -0.979E-01 +HIS 14 ND1 203 HIS 14 O 200 0.405E+00 0.110E+01 -0.198E+00 +HIS 14 ND1 203 GLN 15 C 216 0.637E+00 -0.302E+00 -0.156E-01 +HIS 14 ND1 203 GLN 15 CD 220 0.718E+00 -0.379E+00 -0.764E-02 +HIS 14 ND1 203 LYS 16 C 233 0.797E+00 -0.340E+00 -0.411E-02 +HIS 14 CD2 204 HIS 14 C 199 0.406E+00 -0.962E+00 -0.126E+00 +HIS 14 CD2 204 GLN 15 CD 220 0.634E+00 -0.343E+00 -0.130E-01 +HIS 14 CE1 205 HIS 14 O 200 0.400E+00 -0.698E-01 -0.165E+00 +HIS 14 NE2 206 HIS 14 C 199 0.436E+00 -0.265E+00 -0.125E+00 +HIS 14 NE2 206 HIS 14 O 200 0.342E+00 0.401E+00 -0.302E+00 +HIS 14 HN 207 HIS 13 O 183 0.537E+00 -0.369E+00 -0.104E-02 +HIS 14 HN 207 HIS 14 O 200 0.473E+00 -0.497E+00 -0.222E-02 +HIS 14 HN 207 GLN 15 N 214 0.444E+00 -0.424E+00 -0.436E-02 +HIS 14 HN 207 GLN 15 O 217 0.574E+00 -0.338E+00 -0.694E-03 +HIS 14 HN 207 GLN 15 OE1 221 0.605E+00 -0.336E+00 -0.506E-03 +HIS 14 HN 207 GLN 15 NE2 222 0.675E+00 -0.377E+00 -0.360E-03 +HIS 14 HN 207 LYS 16 N 231 0.441E+00 -0.485E+00 -0.454E-02 +HIS 14 HN 207 LYS 16 O 234 0.453E+00 -0.586E+00 -0.285E-02 +HIS 14 HD2 212 HIS 14 O 200 0.307E+00 -0.887E+00 -0.911E-01 +GLN 15 N 214 HIS 14 C 199 0.722E+00 -0.340E+00 -0.740E-02 +GLN 15 N 214 GLN 15 C 216 0.571E+00 -0.349E+00 -0.295E-01 +GLN 15 N 214 GLN 15 CD 220 0.541E+00 -0.627E+00 -0.399E-01 +GLN 15 N 214 LYS 16 C 233 0.429E+00 -0.119E+01 -0.133E+00 +GLN 15 N 214 LYS 16 HN 240 0.388E+00 -0.535E+00 -0.967E-02 +GLN 15 CA 215 LYS 16 C 233 0.411E+00 0.127E+00 -0.138E+00 +GLN 15 C 216 GLN 15 O 217 0.689E+00 -0.345E+00 -0.838E-02 +GLN 15 C 216 GLN 15 OE1 221 0.553E+00 -0.608E+00 -0.304E-01 +GLN 15 C 216 GLN 15 NE2 222 0.680E+00 -0.552E+00 -0.106E-01 +GLN 15 C 216 LYS 16 N 231 0.464E+00 -0.637E+00 -0.919E-01 +GLN 15 C 216 LYS 16 CA 232 0.429E+00 -0.695E-01 -0.118E+00 +GLN 15 C 216 LYS 16 O 234 0.286E+00 -0.301E+01 0.145E+01 +GLN 15 C 216 LEU 17 N 253 0.361E+00 -0.991E+00 -0.187E+00 +GLN 15 C 216 LEU 17 CA 254 0.397E+00 -0.220E+00 -0.151E+00 +GLN 15 C 216 LEU 17 O 256 0.603E+00 -0.447E+00 -0.184E-01 +GLN 15 C 216 VAL 18 N 272 0.585E+00 -0.385E+00 -0.256E-01 +GLN 15 O 217 HIS 13 C 182 0.849E+00 -0.372E+00 -0.240E-02 +GLN 15 O 217 HIS 14 C 199 0.765E+00 -0.446E+00 -0.446E-02 +GLN 15 O 217 GLN 15 C 216 0.479E+00 -0.764E+00 -0.683E-01 +GLN 15 O 217 GLN 15 CD 220 0.507E+00 -0.107E+01 -0.501E-01 +GLN 15 O 217 GLN 151HE2 229 0.663E+00 -0.362E+00 -0.293E-03 +GLN 15 O 217 GLN 152HE2 230 0.639E+00 -0.390E+00 -0.366E-03 +GLN 15 O 217 LYS 16 N 231 0.352E+00 0.176E+01 -0.306E+00 +GLN 15 O 217 LYS 16 C 233 0.286E+00 -0.523E+01 0.145E+01 +GLN 15 O 217 LYS 16 CB 235 0.356E+00 0.424E+00 -0.246E+00 +GLN 15 O 217 LYS 16 CG 236 0.443E+00 -0.729E-01 -0.116E+00 +GLN 15 O 217 LYS 16 HN 240 0.285E+00 -0.183E+01 -0.405E-01 +GLN 15 O 217 LYS 16 HA 241 0.401E+00 -0.368E+00 -0.326E-01 +GLN 15 O 217 LYS 16 HZ3 252 0.620E+00 -0.300E+00 -0.438E-03 +GLN 15 O 217 LEU 17 CA 254 0.332E+00 0.480E+00 -0.172E+00 +GLN 15 O 217 LEU 17 C 255 0.461E+00 -0.115E+01 -0.840E-01 +GLN 15 O 217 LEU 17 CB 257 0.403E+00 0.405E+00 -0.180E+00 +GLN 15 O 217 LEU 17 CG 258 0.507E+00 -0.306E+00 -0.562E-01 +GLN 15 O 217 LEU 17 HN 261 0.351E+00 -0.107E+01 -0.129E-01 +GLN 15 O 217 LEU 17 HA 262 0.294E+00 -0.920E+00 -0.872E-01 +GLN 15 O 217 VAL 18 C 274 0.752E+00 -0.311E+00 -0.495E-02 +GLN 15 O 217 VAL 18 HN 279 0.529E+00 -0.635E+00 -0.114E-02 +GLN 15 CB 218 LYS 16 C 233 0.442E+00 -0.914E-01 -0.104E+00 +GLN 15 CB 218 LYS 16 O 234 0.339E+00 0.143E+00 -0.212E+00 +GLN 15 CB 218 LEU 17 CB 257 0.441E+00 0.182E-01 -0.118E+00 +GLN 15 CB 218 LEU 17 CD1 259 0.367E+00 0.251E-01 -0.165E+00 +GLN 15 CG 219 LEU 17 CD1 259 0.440E+00 0.981E-02 -0.119E+00 +GLN 15 CD 220 GLN 15 OE1 221 0.779E+00 -0.485E+00 -0.402E-02 +GLN 15 CD 220 GLN 15 NE2 222 0.782E+00 -0.677E+00 -0.461E-02 +GLN 15 CD 220 LYS 16 O 234 0.585E+00 -0.767E+00 -0.220E-01 +GLN 15 CD 220 LEU 17 N 253 0.687E+00 -0.347E+00 -0.996E-02 +GLN 15 CD 220 LEU 17 O 256 0.850E+00 -0.370E+00 -0.238E-02 +GLN 15 CD 220 LEU 17 CD1 259 0.412E+00 -0.387E+00 -0.136E+00 +GLN 15 CD 220 VAL 18 N 272 0.756E+00 -0.366E+00 -0.564E-02 +GLN 15 OE1 221 GLN 15 CD 220 0.851E+00 -0.416E+00 -0.237E-02 +GLN 15 OE1 221 LYS 16 C 233 0.705E+00 -0.633E+00 -0.729E-02 +GLN 15 OE1 221 LEU 17 C 255 0.750E+00 -0.445E+00 -0.502E-02 +GLN 15 OE1 221 LEU 17 CD1 259 0.441E+00 0.305E+00 -0.118E+00 +GLN 15 OE1 221 VAL 18 HN 279 0.665E+00 -0.431E+00 -0.287E-03 +GLN 15 NE2 222 GLN 15 CD 220 0.797E+00 -0.654E+00 -0.412E-02 +GLN 15 NE2 222 GLN 151HE2 229 0.797E+00 -0.400E+00 -0.133E-03 +GLN 15 NE2 222 GLN 152HE2 230 0.795E+00 -0.401E+00 -0.135E-03 +GLN 15 NE2 222 LYS 16 C 233 0.755E+00 -0.783E+00 -0.569E-02 +GLN 15 NE2 222 LEU 17 C 255 0.790E+00 -0.570E+00 -0.433E-02 +GLN 15 NE2 222 LEU 17 CG 258 0.548E+00 -0.400E+00 -0.421E-01 +GLN 15 NE2 222 LEU 17 CD1 259 0.418E+00 0.492E+00 -0.167E+00 +GLN 15 NE2 222 VAL 18 C 274 0.910E+00 -0.350E+00 -0.186E-02 +GLN 15 NE2 222 VAL 18 HN 279 0.725E+00 -0.513E+00 -0.235E-03 +GLN 15 NE2 222 ILE 32 C 473 0.904E+00 -0.451E+00 -0.194E-02 +GLN 15 NE2 222 GLY 33 C 492 0.821E+00 -0.540E+00 -0.344E-02 +GLN 15 NE2 222 LEU 34 C 499 0.883E+00 -0.471E+00 -0.223E-02 +GLN 15 NE2 222 LEU 34 CG 502 0.530E+00 -0.431E+00 -0.507E-01 +GLN 15 NE2 222 LEU 34 CD2 504 0.401E+00 0.549E+00 -0.195E+00 +GLN 15 HN 223 GLN 15 OE1 221 0.562E+00 -0.421E+00 -0.790E-03 +GLN 15 HN 223 GLN 15 NE2 222 0.657E+00 -0.424E+00 -0.421E-03 +GLN 15 HN 223 LYS 16 N 231 0.439E+00 -0.524E+00 -0.467E-02 +GLN 15 HN 223 LYS 16 O 234 0.281E+00 -0.229E+01 -0.438E-01 +GLN 15 HN 223 LEU 17 N 253 0.499E+00 -0.313E+00 -0.219E-02 +GLN 15 HA 224 LYS 16 O 234 0.399E+00 -0.437E+00 -0.332E-01 +GLN 151HE2 229 GLN 15 NE2 222 0.726E+00 -0.474E+00 -0.233E-03 +GLN 151HE2 229 LYS 16 O 234 0.671E+00 -0.352E+00 -0.274E-03 +GLN 152HE2 230 GLN 15 NE2 222 0.870E+00 -0.344E+00 -0.787E-04 +GLN 152HE2 230 LEU 34 CD2 504 0.355E+00 -0.351E+00 -0.158E-01 +LYS 16 N 231 GLN 15 CD 220 0.713E+00 -0.396E+00 -0.797E-02 +LYS 16 N 231 LYS 16 C 233 0.396E+00 -0.165E+01 -0.179E+00 +LYS 16 N 231 LYS 16 O 234 0.322E+00 0.224E+01 -0.197E+00 +LYS 16 N 231 LYS 16 HN 240 0.503E+00 -0.315E+00 -0.210E-02 +LYS 16 N 231 LEU 17 N 253 0.415E+00 0.715E+00 -0.196E+00 +LYS 16 N 231 LEU 17 CA 254 0.425E+00 0.191E+00 -0.156E+00 +LYS 16 N 231 LEU 17 C 255 0.528E+00 -0.641E+00 -0.460E-01 +LYS 16 N 231 LEU 17 HN 261 0.501E+00 -0.331E+00 -0.214E-02 +LYS 16 N 231 LEU 17 HA 262 0.329E+00 -0.514E+00 -0.823E-01 +LYS 16 N 231 VAL 18 HN 279 0.511E+00 -0.531E+00 -0.190E-02 +LYS 16 CA 232 LYS 16 O 234 0.430E+00 0.923E-01 -0.134E+00 +LYS 16 CA 232 LEU 17 N 253 0.466E+00 0.479E-01 -0.102E+00 +LYS 16 C 233 GLN 15 O 217 0.101E+01 -0.309E+00 -0.835E-03 +LYS 16 C 233 GLN 15 OE1 221 0.891E+00 -0.419E+00 -0.180E-02 +LYS 16 C 233 GLN 15 NE2 222 0.102E+01 -0.476E+00 -0.921E-03 +LYS 16 C 233 LYS 16 N 231 0.798E+00 -0.350E+00 -0.409E-02 +LYS 16 C 233 LYS 16 O 234 0.558E+00 -0.923E+00 -0.289E-01 +LYS 16 C 233 LEU 17 N 253 0.593E+00 -0.509E+00 -0.236E-01 +LYS 16 C 233 LEU 17 O 256 0.728E+00 -0.529E+00 -0.601E-02 +LYS 16 C 233 VAL 18 N 272 0.603E+00 -0.623E+00 -0.215E-01 +LYS 16 C 233 VAL 18 O 275 0.580E+00 -0.609E+00 -0.230E-01 +LYS 16 C 233 PHE 19 N 288 0.750E+00 -0.333E+00 -0.591E-02 +LYS 16 C 233 PHE 20 O 311 0.960E+00 -0.300E+00 -0.115E-02 +LYS 16 C 233 ALA 21 O 331 0.939E+00 -0.340E+00 -0.131E-02 +LYS 16 O 234 GLN 15 CD 220 0.949E+00 -0.313E+00 -0.123E-02 +LYS 16 O 234 LYS 16 C 233 0.650E+00 -0.666E+00 -0.118E-01 +LYS 16 O 234 LEU 17 C 255 0.694E+00 -0.462E+00 -0.797E-02 +LYS 16 O 234 VAL 18 C 274 0.749E+00 -0.312E+00 -0.508E-02 +LYS 16 O 234 VAL 18 HN 279 0.604E+00 -0.472E+00 -0.513E-03 +LYS 16 CG 236 LYS 16 CD 237 0.396E+00 -0.829E-02 -0.171E+00 +LYS 16 CG 236 LYS 16 CE 238 0.444E+00 -0.899E-02 -0.114E+00 +LYS 16 CG 236 LYS 16 NZ 239 0.399E+00 -0.422E-01 -0.198E+00 +LYS 16 CD 237 LYS 16 NZ 239 0.450E+00 0.450E-01 -0.120E+00 +LYS 16 CE 238 LYS 16 NZ 239 0.396E+00 0.914E-01 -0.202E+00 +LYS 16 NZ 239 LYS 16 HZ3 252 0.425E+00 -0.321E+00 -0.568E-02 +LYS 16 HN 240 LYS 16 O 234 0.406E+00 -0.691E+00 -0.549E-02 +LYS 16 HA 241 LYS 16 O 234 0.427E+00 -0.311E+00 -0.230E-01 +LYS 16 HE2 249 LYS 16 NZ 239 0.304E+00 -0.321E+00 -0.800E-01 +LYS 16 HZ1 250 ALA 21 O 331 0.529E+00 -0.418E+00 -0.113E-02 +LYS 16 HZ2 251 ALA 21 O 331 0.442E+00 -0.643E+00 -0.330E-02 +LYS 16 HZ2 251 GLU 22 OE2 346 0.677E+00 -0.366E+00 -0.258E-03 +LYS 16 HZ3 252 ALA 21 O 331 0.608E+00 -0.307E+00 -0.490E-03 +LEU 17 N 253 LYS 16 C 233 0.707E+00 -0.356E+00 -0.843E-02 +LEU 17 N 253 LEU 17 C 255 0.662E+00 -0.320E+00 -0.124E-01 +LEU 17 N 253 VAL 18 HN 279 0.547E+00 -0.370E+00 -0.127E-02 +LEU 17 C 255 VAL 18 O 275 0.607E+00 -0.436E+00 -0.176E-01 +LEU 17 C 255 ALA 21 N 328 0.705E+00 -0.323E+00 -0.856E-02 +LEU 17 C 255 ALA 21 O 331 0.708E+00 -0.438E+00 -0.710E-02 +LEU 17 C 255 GLU 22 N 338 0.733E+00 -0.313E+00 -0.678E-02 +LEU 17 C 255 GLU 22 O 341 0.816E+00 -0.361E+00 -0.304E-02 +LEU 17 C 255 GLU 22 OE1 345 0.932E+00 -0.404E+00 -0.137E-02 +LEU 17 C 255 GLU 22 OE2 346 0.916E+00 -0.415E+00 -0.152E-02 +LEU 17 O 256 LYS 16 C 233 0.886E+00 -0.375E+00 -0.187E-02 +LEU 17 O 256 LYS 16 HZ2 251 0.568E+00 -0.357E+00 -0.737E-03 +LEU 17 O 256 LYS 16 HZ3 252 0.546E+00 -0.390E+00 -0.933E-03 +LEU 17 O 256 LEU 17 C 255 0.775E+00 -0.373E+00 -0.415E-02 +LEU 17 O 256 VAL 18 C 274 0.641E+00 -0.419E+00 -0.128E-01 +LEU 17 O 256 VAL 18 HN 279 0.654E+00 -0.396E+00 -0.318E-03 +LEU 17 O 256 PHE 19 C 290 0.705E+00 -0.425E+00 -0.727E-02 +LEU 17 O 256 PHE 20 C 310 0.648E+00 -0.503E+00 -0.120E-01 +LEU 17 O 256 PHE 20 HN 319 0.526E+00 -0.337E+00 -0.117E-02 +LEU 17 O 256 ALA 21 C 330 0.592E+00 -0.632E+00 -0.205E-01 +LEU 17 O 256 ALA 21 HN 333 0.543E+00 -0.394E+00 -0.965E-03 +LEU 17 O 256 GLU 22 C 340 0.769E+00 -0.310E+00 -0.433E-02 +LEU 17 O 256 GLU 22 CD 344 0.799E+00 -0.471E+00 -0.344E-02 +LEU 17 HN 261 VAL 18 O 275 0.472E+00 -0.356E+00 -0.225E-02 +VAL 18 N 272 ALA 21 C 330 0.745E+00 -0.322E+00 -0.618E-02 +VAL 18 N 272 GLU 22 CD 344 0.821E+00 -0.362E+00 -0.345E-02 +VAL 18 C 274 GLU 22 OE1 345 0.880E+00 -0.345E+00 -0.193E-02 +VAL 18 C 274 GLU 22 OE2 346 0.839E+00 -0.374E+00 -0.258E-02 +VAL 18 CB 276 ALA 21 O 331 0.678E+00 -0.329E+00 -0.104E-01 +VAL 18 CB 276 GLU 22 OE1 345 0.790E+00 -0.367E+00 -0.417E-02 +VAL 18 CB 276 GLU 22 OE2 346 0.705E+00 -0.452E+00 -0.819E-02 +VAL 18 CG2 278 GLU 22 CG 343 0.432E+00 0.127E-01 -0.128E+00 +VAL 18 HN 279 GLU 22 OE2 346 0.936E+00 -0.308E+00 -0.372E-04 +PHE 19 N 288 GLU 22 CD 344 0.787E+00 -0.322E+00 -0.445E-02 +PHE 19 C 290 GLU 22 O 341 0.845E+00 -0.326E+00 -0.247E-02 +PHE 19 C 290 GLU 22 OE1 345 0.821E+00 -0.476E+00 -0.294E-02 +PHE 19 C 290 GLU 22 OE2 346 0.849E+00 -0.449E+00 -0.240E-02 +PHE 19 O 291 GLU 22 C 340 0.741E+00 -0.301E+00 -0.540E-02 +PHE 19 O 291 GLU 22 CD 344 0.684E+00 -0.572E+00 -0.871E-02 +PHE 20 C 310 GLU 22 OE1 345 0.945E+00 -0.378E+00 -0.127E-02 +PHE 20 C 310 GLU 22 OE2 346 0.100E+01 -0.346E+00 -0.884E-03 +ALA 21 C 330 GLU 22 OE1 345 0.773E+00 -0.550E+00 -0.421E-02 +ALA 21 C 330 GLU 22 OE2 346 0.767E+00 -0.558E+00 -0.442E-02 +ALA 21 O 331 GLU 22 CD 344 0.774E+00 -0.496E+00 -0.419E-02 +GLU 22 N 338 GLU 22 CD 344 0.644E+00 -0.538E+00 -0.146E-01 +GLU 22 C 340 GLU 22 O 341 0.639E+00 -0.471E+00 -0.130E-01 +GLU 22 C 340 GLU 22 OE1 345 0.491E+00 -0.118E+01 -0.594E-01 +GLU 22 C 340 GLU 22 OE2 346 0.575E+00 -0.820E+00 -0.243E-01 +GLU 22 C 340 ASP 23 N 353 0.631E+00 -0.455E+00 -0.164E-01 +GLU 22 C 340 ASP 23 O 356 0.530E+00 -0.598E+00 -0.387E-01 +GLU 22 C 340 ASP 23 OD2 360 0.893E+00 -0.314E+00 -0.178E-02 +GLU 22 O 341 PHE 20 C 310 0.852E+00 -0.321E+00 -0.235E-02 +GLU 22 O 341 ALA 21 C 330 0.725E+00 -0.445E+00 -0.615E-02 +GLU 22 O 341 GLU 22 C 340 0.511E+00 -0.771E+00 -0.477E-01 +GLU 22 O 341 GLU 22 CB 342 0.388E+00 -0.244E+00 -0.207E+00 +GLU 22 O 341 GLU 22 CG 343 0.423E+00 0.886E-01 -0.145E+00 +GLU 22 O 341 GLU 22 CD 344 0.455E+00 -0.166E+01 -0.902E-01 +GLU 22 O 341 GLU 22 OE1 345 0.438E+00 0.196E+01 -0.117E+00 +GLU 22 O 341 GLU 22 HN 347 0.624E+00 -0.323E+00 -0.422E-03 +GLU 22 O 341 ASP 23 C 355 0.574E+00 -0.558E+00 -0.245E-01 +GLU 22 O 341 ASP 23 CG 358 0.823E+00 -0.463E+00 -0.289E-02 +GLU 22 O 341 ASP 23 HN 361 0.562E+00 -0.423E+00 -0.791E-03 +GLU 22 O 341 VAL 24 HN 372 0.772E+00 -0.307E+00 -0.118E-03 +GLU 22 CB 342 GLU 22 CG 343 0.442E+00 -0.100E-01 -0.117E+00 +GLU 22 CB 342 GLU 22 CD 344 0.413E+00 0.268E+00 -0.135E+00 +GLU 22 CB 342 GLU 22 OE1 345 0.438E+00 -0.249E+00 -0.123E+00 +GLU 22 CB 342 GLU 22 OE2 346 0.423E+00 -0.271E+00 -0.145E+00 +GLU 22 CG 343 GLU 22 OE2 346 0.432E+00 0.117E+00 -0.132E+00 +GLU 22 CD 344 ALA 21 O 331 0.751E+00 -0.524E+00 -0.501E-02 +GLU 22 CD 344 GLU 22 N 338 0.741E+00 -0.409E+00 -0.634E-02 +GLU 22 CD 344 GLU 22 O 341 0.812E+00 -0.487E+00 -0.314E-02 +GLU 22 CD 344 GLU 22 CG 343 0.423E+00 -0.115E+00 -0.124E+00 +GLU 22 CD 344 GLU 22 OE1 345 0.534E+00 -0.158E+01 -0.373E-01 +GLU 22 CD 344 GLU 22 OE2 346 0.436E+00 -0.257E+01 -0.112E+00 +GLU 22 CD 344 ASP 23 N 353 0.802E+00 -0.468E+00 -0.396E-02 +GLU 22 CD 344 ASP 23 O 356 0.842E+00 -0.387E+00 -0.253E-02 +GLU 22 OE1 345 PHE 20 C 310 0.927E+00 -0.389E+00 -0.142E-02 +GLU 22 OE1 345 ALA 21 C 330 0.688E+00 -0.685E+00 -0.842E-02 +GLU 22 OE1 345 ALA 21 HN 333 0.732E+00 -0.313E+00 -0.161E-03 +GLU 22 OE1 345 GLU 22 C 340 0.658E+00 -0.616E+00 -0.109E-01 +GLU 22 OE1 345 GLU 22 CB 342 0.421E+00 -0.275E+00 -0.149E+00 +GLU 22 OE1 345 GLU 22 CG 343 0.340E+00 0.220E+00 -0.218E+00 +GLU 22 OE1 345 GLU 22 CD 344 0.401E+00 -0.319E+01 -0.164E+00 +GLU 22 OE1 345 GLU 22 OE2 346 0.418E+00 0.308E+01 -0.150E+00 +GLU 22 OE1 345 GLU 22 HN 347 0.689E+00 -0.367E+00 -0.232E-03 +GLU 22 OE1 345 ASP 23 C 355 0.845E+00 -0.366E+00 -0.248E-02 +GLU 22 OE1 345 ASP 23 CG 358 0.105E+01 -0.442E+00 -0.689E-03 +GLU 22 OE1 345 ASP 23 HN 361 0.702E+00 -0.370E+00 -0.208E-03 +GLU 22 OE2 346 ALA 21 C 330 0.843E+00 -0.473E+00 -0.251E-02 +GLU 22 OE2 346 GLU 22 C 340 0.860E+00 -0.377E+00 -0.223E-02 +GLU 22 OE2 346 GLU 22 CD 344 0.540E+00 -0.153E+01 -0.348E-01 +GLU 22 HN 347 GLU 22 OE1 345 0.667E+00 -0.393E+00 -0.283E-03 +GLU 22 HN 347 GLU 22 OE2 346 0.703E+00 -0.354E+00 -0.206E-03 +ASP 23 N 353 GLU 22 C 340 0.685E+00 -0.386E+00 -0.101E-01 +ASP 23 N 353 GLU 22 CD 344 0.614E+00 -0.784E+00 -0.193E-01 +ASP 23 N 353 ASP 23 C 355 0.653E+00 -0.400E+00 -0.135E-01 +ASP 23 N 353 ASP 23 CG 358 0.883E+00 -0.387E+00 -0.223E-02 +ASP 23 C 355 GLU 22 OE1 345 0.769E+00 -0.432E+00 -0.434E-02 +ASP 23 C 355 GLU 22 OE2 346 0.893E+00 -0.334E+00 -0.178E-02 +ASP 23 C 355 ASP 23 O 356 0.614E+00 -0.408E+00 -0.165E-01 +ASP 23 O 356 GLU 22 CD 344 0.831E+00 -0.395E+00 -0.273E-02 +ASP 23 CB 357 ASP 23 O 356 0.368E+00 0.152E+00 -0.239E+00 +ASP 23 CG 358 GLU 22 O 341 0.650E+00 -0.721E+00 -0.118E-01 +ASP 23 CG 358 GLU 22 OE1 345 0.682E+00 -0.910E+00 -0.886E-02 +ASP 23 CG 358 GLU 22 OE2 346 0.866E+00 -0.591E+00 -0.214E-02 +ASP 23 CG 358 ASP 23 N 353 0.618E+00 -0.753E+00 -0.185E-01 +ASP 23 CG 358 ASP 23 O 356 0.358E+00 -0.255E+01 -0.218E+00 +ASP 23 CG 358 ASP 23 OD1 359 0.757E+00 -0.661E+00 -0.476E-02 +ASP 23 CG 358 ASP 23 OD2 360 0.655E+00 -0.876E+00 -0.113E-01 +ASP 23 CG 358 VAL 24 N 365 0.483E+00 -0.106E+01 -0.745E-01 +ASP 23 CG 358 VAL 24 O 368 0.674E+00 -0.458E+00 -0.950E-02 +ASP 23 CG 358 GLY 25 N 381 0.574E+00 -0.593E+00 -0.286E-01 +ASP 23 CG 358 GLY 25 O 384 0.893E+00 -0.347E+00 -0.178E-02 +ASP 23 CG 358 SER 26 N 388 0.768E+00 -0.477E+00 -0.513E-02 +ASP 23 CG 358 SER 26 O 391 0.671E+00 -0.662E+00 -0.974E-02 +ASP 23 CG 358 SER 26 OG 393 0.989E+00 -0.373E+00 -0.106E-02 +ASP 23 CG 358 ASN 27 N 399 0.867E+00 -0.308E+00 -0.249E-02 +ASP 23 CG 358 ASN 27 O 402 0.854E+00 -0.385E+00 -0.232E-02 +ASP 23 CG 358 LYS 28 N 413 0.828E+00 -0.337E+00 -0.327E-02 +ASP 23 CG 358 LYS 28 O 416 0.773E+00 -0.491E+00 -0.421E-02 +ASP 23 OD1 359 PHE 20 C 310 0.977E+00 -0.318E+00 -0.104E-02 +ASP 23 OD1 359 PHE 20 HE1 325 0.436E+00 -0.369E+00 -0.229E-01 +ASP 23 OD1 359 ALA 21 C 330 0.999E+00 -0.320E+00 -0.908E-03 +ASP 23 OD1 359 GLU 22 C 340 0.658E+00 -0.547E+00 -0.110E-01 +ASP 23 OD1 359 GLU 22 CD 344 0.816E+00 -0.594E+00 -0.304E-02 +ASP 23 OD1 359 ASP 23 C 355 0.467E+00 -0.111E+01 -0.781E-01 +ASP 23 OD1 359 ASP 23 O 356 0.370E+00 0.229E+01 -0.265E+00 +ASP 23 OD1 359 ASP 23 CG 358 0.719E+00 -0.728E+00 -0.648E-02 +ASP 23 OD1 359 ASP 23 HN 361 0.690E+00 -0.339E+00 -0.231E-03 +ASP 23 OD1 359 VAL 24 C 367 0.580E+00 -0.679E+00 -0.231E-01 +ASP 23 OD1 359 VAL 24 CB 369 0.498E+00 -0.847E+00 -0.620E-01 +ASP 23 OD1 359 VAL 24 CG1 370 0.407E+00 0.318E+00 -0.172E+00 +ASP 23 OD1 359 VAL 24 HN 372 0.582E+00 -0.661E+00 -0.637E-03 +ASP 23 OD1 359 GLY 25 C 383 0.785E+00 -0.483E+00 -0.383E-02 +ASP 23 OD1 359 GLY 25 HN 385 0.511E+00 -0.513E+00 -0.140E-02 +ASP 23 OD1 359 SER 26 C 390 0.725E+00 -0.465E+00 -0.619E-02 +ASP 23 OD1 359 SER 26 HN 394 0.664E+00 -0.394E+00 -0.291E-03 +ASP 23 OD1 359 ASN 27 C 401 0.743E+00 -0.567E+00 -0.534E-02 +ASP 23 OD1 359 ASN 27 CG 404 0.101E+01 -0.324E+00 -0.858E-03 +ASP 23 OD1 359 LYS 28 C 415 0.748E+00 -0.658E+00 -0.513E-02 +ASP 23 OD1 359 GLY 29 C 437 0.102E+01 -0.315E+00 -0.779E-03 +ASP 23 OD2 360 GLU 22 C 340 0.724E+00 -0.453E+00 -0.621E-02 +ASP 23 OD2 360 GLU 22 CD 344 0.837E+00 -0.569E+00 -0.261E-02 +ASP 23 OD2 360 ASP 23 C 355 0.479E+00 -0.104E+01 -0.680E-01 +ASP 23 OD2 360 ASP 23 O 356 0.404E+00 0.182E+01 -0.179E+00 +ASP 23 OD2 360 ASP 23 CG 358 0.649E+00 -0.892E+00 -0.119E-01 +ASP 23 OD2 360 ASP 23 HN 361 0.694E+00 -0.335E+00 -0.223E-03 +ASP 23 OD2 360 VAL 24 CA 366 0.447E+00 0.145E+00 -0.111E+00 +ASP 23 OD2 360 VAL 24 C 367 0.524E+00 -0.850E+00 -0.413E-01 +ASP 23 OD2 360 VAL 24 CB 369 0.544E+00 -0.692E+00 -0.379E-01 +ASP 23 OD2 360 VAL 24 HN 372 0.568E+00 -0.699E+00 -0.742E-03 +ASP 23 OD2 360 GLY 25 C 383 0.704E+00 -0.591E+00 -0.734E-02 +ASP 23 OD2 360 GLY 25 HN 385 0.442E+00 -0.731E+00 -0.333E-02 +ASP 23 OD2 360 SER 26 C 390 0.751E+00 -0.435E+00 -0.500E-02 +ASP 23 OD2 360 SER 26 HN 394 0.636E+00 -0.430E+00 -0.376E-03 +ASP 23 OD2 360 ASN 27 C 401 0.854E+00 -0.443E+00 -0.231E-02 +ASP 23 OD2 360 LYS 28 C 415 0.905E+00 -0.474E+00 -0.164E-02 +ASP 23 HN 361 GLU 22 OE1 345 0.636E+00 -0.450E+00 -0.375E-03 +ASP 23 HN 361 GLU 22 OE2 346 0.724E+00 -0.349E+00 -0.174E-03 +VAL 24 HN 372 GLU 22 OE1 345 0.892E+00 -0.333E+00 -0.495E-04 +VAL 24 HN 372 ASP 23 O 356 0.643E+00 -0.368E+00 -0.352E-03 +GLY 25 C 383 ASP 23 O 356 0.831E+00 -0.300E+00 -0.272E-02 +GLY 25 C 383 ASP 23 OD2 360 0.104E+01 -0.310E+00 -0.730E-03 +GLY 25 C 383 SER 26 N 388 0.756E+00 -0.383E+00 -0.563E-02 +GLY 25 C 383 SER 26 O 391 0.617E+00 -0.615E+00 -0.161E-01 +GLY 25 C 383 SER 26 OG 393 0.795E+00 -0.414E+00 -0.393E-02 +GLY 25 C 383 LYS 28 N 413 0.720E+00 -0.338E+00 -0.753E-02 +GLY 25 C 383 LYS 28 O 416 0.661E+00 -0.516E+00 -0.106E-01 +GLY 25 O 384 GLY 25 C 383 0.727E+00 -0.388E+00 -0.605E-02 +GLY 25 O 384 SER 26 C 390 0.643E+00 -0.410E+00 -0.126E-01 +GLY 25 O 384 SER 26 HG 398 0.677E+00 -0.342E+00 0.000E+00 +GLY 25 O 384 ASN 27 C 401 0.750E+00 -0.389E+00 -0.503E-02 +GLY 25 O 384 LYS 28 C 415 0.708E+00 -0.510E+00 -0.713E-02 +SER 26 N 388 ASN 27 C 401 0.896E+00 -0.304E+00 -0.204E-02 +SER 26 N 388 LYS 28 C 415 0.790E+00 -0.442E+00 -0.433E-02 +SER 26 C 390 LYS 28 O 416 0.712E+00 -0.371E+00 -0.685E-02 +SER 26 O 391 LYS 28 C 415 0.893E+00 -0.385E+00 -0.177E-02 +ASN 27 N 399 LYS 28 C 415 0.692E+00 -0.449E+00 -0.951E-02 +ASN 27 C 401 SER 26 O 391 0.930E+00 -0.308E+00 -0.139E-02 +ASN 27 C 401 LYS 28 O 416 0.565E+00 -0.764E+00 -0.268E-01 +ASN 27 O 402 LYS 28 C 415 0.670E+00 -0.583E+00 -0.983E-02 +ASN 27 CB 403 LYS 28 O 416 0.373E+00 0.323E+00 -0.233E+00 +ASN 27 CG 404 ASP 23 O 356 0.757E+00 -0.356E+00 -0.475E-02 +ASN 27 CG 404 SER 26 N 388 0.863E+00 -0.306E+00 -0.256E-02 +ASN 27 CG 404 SER 26 O 391 0.626E+00 -0.599E+00 -0.147E-01 +ASN 27 CG 404 SER 26 OG 393 0.952E+00 -0.309E+00 -0.134E-02 +ASN 27 CG 404 ASN 27 O 402 0.672E+00 -0.467E+00 -0.966E-02 +ASN 27 CG 404 LYS 28 N 413 0.588E+00 -0.514E+00 -0.249E-01 +ASN 27 CG 404 LYS 28 O 416 0.382E+00 -0.188E+01 -0.194E+00 +ASN 27 CG 404 GLY 29 N 435 0.605E+00 -0.414E+00 -0.210E-01 +ASN 27 OD1 405 ASN 27 C 401 0.755E+00 -0.398E+00 -0.486E-02 +ASN 27 OD1 405 LYS 28 C 415 0.609E+00 -0.714E+00 -0.173E-01 +ASN 27 ND2 406 PHE 20 HE1 325 0.471E+00 -0.326E+00 -0.177E-01 +ASN 27 ND2 406 PHE 20 HZ 327 0.456E+00 -0.328E+00 -0.213E-01 +ASN 27 ND2 406 GLU 22 C 340 0.946E+00 -0.307E+00 -0.148E-02 +ASN 27 ND2 406 ASP 23 C 355 0.760E+00 -0.418E+00 -0.547E-02 +ASN 27 ND2 406 ASP 23 CG 358 0.101E+01 -0.443E+00 -0.102E-02 +ASN 27 ND2 406 VAL 24 C 367 0.747E+00 -0.435E+00 -0.604E-02 +ASN 27 ND2 406 VAL 24 CB 369 0.594E+00 -0.609E+00 -0.263E-01 +ASN 27 ND2 406 VAL 24 CG1 370 0.448E+00 0.267E+00 -0.123E+00 +ASN 27 ND2 406 VAL 24 HN 372 0.808E+00 -0.373E+00 -0.122E-03 +ASN 27 ND2 406 GLY 25 C 383 0.825E+00 -0.475E+00 -0.335E-02 +ASN 27 ND2 406 GLY 25 HN 385 0.623E+00 -0.354E+00 -0.582E-03 +ASN 27 ND2 406 SER 26 C 390 0.608E+00 -0.709E+00 -0.204E-01 +ASN 27 ND2 406 SER 26 HN 394 0.661E+00 -0.426E+00 -0.406E-03 +ASN 27 ND2 406 SER 26 HG 398 0.866E+00 -0.335E+00 0.000E+00 +ASN 27 ND2 406 ASN 27 C 401 0.544E+00 -0.116E+01 -0.390E-01 +ASN 27 ND2 406 ASN 27 CG 404 0.885E+00 -0.425E+00 -0.221E-02 +ASN 27 ND2 406 LYS 28 N 413 0.472E+00 0.114E+01 -0.106E+00 +ASN 27 ND2 406 LYS 28 C 415 0.425E+00 -0.246E+01 -0.139E+00 +ASN 27 ND2 406 LYS 28 O 416 0.319E+00 0.414E+01 -0.154E+00 +ASN 27 ND2 406 LYS 28 CB 417 0.444E+00 0.328E+00 -0.128E+00 +ASN 27 ND2 406 LYS 28 HN 422 0.493E+00 -0.592E+00 -0.236E-02 +ASN 27 ND2 406 GLY 29 C 437 0.763E+00 -0.545E+00 -0.533E-02 +ASN 27 ND2 406 GLY 29 HN 439 0.623E+00 -0.354E+00 -0.580E-03 +ASN 27 ND2 406 ALA 30 C 444 0.956E+00 -0.367E+00 -0.139E-02 +ASN 27 ND2 406 ALA 30 HN 447 0.687E+00 -0.337E+00 -0.324E-03 +ASN 27 ND2 406 ILE 41 C 597 0.101E+01 -0.335E+00 -0.973E-03 +ASN 27 ND2 406 ALA 42 C 616 0.834E+00 -0.457E+00 -0.314E-02 +ASN 27 HN 407 LYS 28 O 416 0.533E+00 -0.360E+00 -0.108E-02 +ASN 271HD2 411 SER 26 O 391 0.458E+00 -0.744E+00 -0.269E-02 +ASN 271HD2 411 ASN 27 O 402 0.511E+00 -0.515E+00 -0.140E-02 +ASN 271HD2 411 LYS 28 N 413 0.395E+00 -0.814E+00 -0.874E-02 +ASN 271HD2 411 LYS 28 O 416 0.251E+00 -0.376E+01 -0.734E-01 +ASN 271HD2 411 GLY 29 N 435 0.470E+00 -0.449E+00 -0.312E-02 +ASN 272HD2 412 ASP 23 O 356 0.604E+00 -0.339E+00 -0.514E-03 +ASN 272HD2 412 SER 26 O 391 0.455E+00 -0.754E+00 -0.278E-02 +ASN 272HD2 412 ASN 27 O 402 0.563E+00 -0.413E+00 -0.782E-03 +ASN 272HD2 412 LYS 28 N 413 0.484E+00 -0.487E+00 -0.262E-02 +ASN 272HD2 412 LYS 28 O 416 0.376E+00 -0.120E+01 -0.865E-02 +LYS 28 N 413 LYS 28 C 415 0.716E+00 -0.427E+00 -0.781E-02 +LYS 28 C 415 LYS 28 O 416 0.825E+00 -0.426E+00 -0.285E-02 +LYS 28 C 415 ILE 41 O 598 0.105E+01 -0.323E+00 -0.683E-03 +LYS 28 O 416 LYS 28 C 415 0.964E+00 -0.332E+00 -0.113E-02 +ALA 30 C 444 LYS 28 O 416 0.847E+00 -0.320E+00 -0.243E-02 +ALA 30 O 445 LYS 28 C 415 0.817E+00 -0.428E+00 -0.303E-02 +MET 35 C 518 GLY 33 O 493 0.804E+00 -0.334E+00 -0.334E-02 +MET 35 O 519 LYS 16 C 233 0.102E+01 -0.307E+00 -0.804E-03 +MET 35 O 519 GLY 33 C 492 0.789E+00 -0.371E+00 -0.371E-02 +MET 35 O 519 LEU 34 C 499 0.878E+00 -0.305E+00 -0.197E-02 +MET 35 O 519 LEU 34 CD2 504 0.420E+00 0.312E+00 -0.151E+00 +MET 35 SD 522 LEU 34 CD2 504 0.432E+00 0.108E+00 -0.213E+00 +MET 35 SD 522 LEU 341HD2 513 0.346E+00 -0.349E-01 -0.101E+00 +VAL 36 C 535 GLY 33 O 493 0.694E+00 -0.326E+00 -0.801E-02 +GLY 37 N 549 GLY 33 C 492 0.696E+00 -0.310E+00 -0.920E-02 +GLY 37 N 549 LEU 34 C 499 0.695E+00 -0.306E+00 -0.929E-02 +GLY 37 C 551 GLY 33 O 493 0.632E+00 -0.512E+00 -0.139E-01 +GLY 37 C 551 LEU 34 N 497 0.687E+00 -0.302E+00 -0.995E-02 +GLY 37 C 551 LEU 34 O 500 0.803E+00 -0.355E+00 -0.334E-02 +GLY 37 C 551 MET 35 N 516 0.617E+00 -0.417E+00 -0.188E-01 +GLY 37 C 551 MET 35 O 519 0.652E+00 -0.534E+00 -0.116E-01 +GLY 37 C 551 VAL 36 N 533 0.640E+00 -0.440E+00 -0.151E-01 +GLY 37 C 551 VAL 36 O 536 0.480E+00 -0.756E+00 -0.677E-01 +GLY 37 C 551 GLY 37 N 549 0.676E+00 -0.328E+00 -0.110E-01 +GLY 37 C 551 GLY 37 O 552 0.772E+00 -0.348E+00 -0.426E-02 +GLY 37 O 552 GLY 33 C 492 0.806E+00 -0.322E+00 -0.329E-02 +GLY 37 O 552 LEU 34 C 499 0.751E+00 -0.360E+00 -0.499E-02 +GLY 37 O 552 MET 35 C 518 0.649E+00 -0.500E+00 -0.119E-01 +GLY 37 O 552 MET 35 HN 524 0.577E+00 -0.301E+00 -0.675E-03 +GLY 37 O 552 VAL 36 C 535 0.596E+00 -0.446E+00 -0.197E-01 +GLY 37 O 552 VAL 36 HN 540 0.699E+00 -0.317E+00 -0.214E-03 +GLY 37 O 552 GLY 37 C 551 0.698E+00 -0.419E+00 -0.772E-02 +GLY 38 N 556 GLY 33 C 492 0.621E+00 -0.391E+00 -0.181E-01 +GLY 38 N 556 LEU 34 C 499 0.657E+00 -0.342E+00 -0.129E-01 +GLY 38 N 556 MET 35 C 518 0.622E+00 -0.401E+00 -0.179E-01 +GLY 38 N 556 VAL 36 C 535 0.530E+00 -0.426E+00 -0.451E-01 +GLY 38 N 556 VAL 36 O 536 0.413E+00 0.710E+00 -0.182E+00 +GLY 38 N 556 VAL 36 HN 540 0.605E+00 -0.313E+00 -0.695E-03 +GLY 38 N 556 GLY 37 C 551 0.681E+00 -0.324E+00 -0.105E-01 +GLY 38 CA 557 VAL 36 O 536 0.366E+00 0.336E+00 -0.241E+00 +GLY 38 C 558 ILE 31 O 455 0.845E+00 -0.361E+00 -0.247E-02 +GLY 38 C 558 ILE 32 O 474 0.903E+00 -0.324E+00 -0.166E-02 +GLY 38 C 558 GLY 33 N 490 0.705E+00 -0.302E+00 -0.857E-02 +GLY 38 C 558 GLY 33 O 493 0.487E+00 -0.917E+00 -0.624E-01 +GLY 38 C 558 LEU 34 N 497 0.649E+00 -0.338E+00 -0.139E-01 +GLY 38 C 558 LEU 34 O 500 0.854E+00 -0.320E+00 -0.233E-02 +GLY 38 C 558 MET 35 O 519 0.774E+00 -0.384E+00 -0.416E-02 +GLY 38 C 558 VAL 36 N 533 0.671E+00 -0.401E+00 -0.115E-01 +GLY 38 C 558 VAL 36 O 536 0.436E+00 -0.960E+00 -0.112E+00 +GLY 38 C 558 GLY 37 N 549 0.648E+00 -0.357E+00 -0.141E-01 +GLY 38 C 558 GLY 37 O 552 0.707E+00 -0.409E+00 -0.719E-02 +GLY 38 C 558 GLY 38 N 556 0.629E+00 -0.380E+00 -0.168E-01 +GLY 38 C 558 GLY 38 O 559 0.653E+00 -0.478E+00 -0.114E-01 +GLY 38 C 558 VAL 39 N 563 0.664E+00 -0.408E+00 -0.121E-01 +GLY 38 C 558 VAL 39 O 566 0.721E+00 -0.314E+00 -0.638E-02 +GLY 38 O 559 ILE 31 C 454 0.827E+00 -0.301E+00 -0.281E-02 +GLY 38 O 559 ILE 32 C 473 0.674E+00 -0.440E+00 -0.953E-02 +GLY 38 O 559 GLY 33 C 492 0.481E+00 -0.945E+00 -0.669E-01 +GLY 38 O 559 GLY 33 O 493 0.365E+00 0.167E+01 -0.276E+00 +GLY 38 O 559 GLY 33 HN 494 0.495E+00 -0.385E+00 -0.168E-02 +GLY 38 O 559 LEU 34 C 499 0.665E+00 -0.455E+00 -0.103E-01 +GLY 38 O 559 MET 35 C 518 0.686E+00 -0.448E+00 -0.856E-02 +GLY 38 O 559 VAL 36 C 535 0.530E+00 -0.577E+00 -0.386E-01 +GLY 38 O 559 VAL 36 O 536 0.425E+00 0.897E+00 -0.138E+00 +GLY 38 O 559 VAL 36 CB 537 0.521E+00 -0.532E+00 -0.482E-01 +GLY 38 O 559 VAL 36 HN 540 0.591E+00 -0.447E+00 -0.587E-03 +GLY 38 O 559 GLY 37 C 551 0.689E+00 -0.430E+00 -0.833E-02 +GLY 38 O 559 GLY 38 C 558 0.665E+00 -0.461E+00 -0.103E-01 +GLY 38 O 559 VAL 39 CB 567 0.647E+00 -0.332E+00 -0.137E-01 +GLY 38 HN 560 GLY 33 O 493 0.460E+00 -0.462E+00 -0.263E-02 +GLY 38 HN 560 VAL 36 O 536 0.447E+00 -0.393E+00 -0.308E-02 +GLY 38 HA2 562 VAL 36 O 536 0.264E+00 -0.585E+00 0.877E-01 +VAL 39 N 563 GLY 33 C 492 0.699E+00 -0.370E+00 -0.901E-02 +VAL 39 N 563 VAL 36 C 535 0.665E+00 -0.314E+00 -0.121E-01 +VAL 39 N 563 GLY 37 C 551 0.723E+00 -0.347E+00 -0.736E-02 +VAL 39 N 563 GLY 38 C 558 0.684E+00 -0.386E+00 -0.102E-01 +VAL 39 C 565 ILE 31 O 455 0.798E+00 -0.307E+00 -0.348E-02 +VAL 39 C 565 VAL 39 N 563 0.680E+00 -0.300E+00 -0.106E-01 +VAL 39 C 565 VAL 39 O 566 0.594E+00 -0.358E+00 -0.201E-01 +VAL 39 CB 567 ILE 31 O 455 0.679E+00 -0.367E+00 -0.103E-01 +VAL 39 CB 567 GLY 33 O 493 0.612E+00 -0.373E+00 -0.191E-01 +VAL 39 HN 570 GLY 33 O 493 0.672E+00 -0.342E+00 -0.270E-03 +VAL 39 HN 570 VAL 36 O 536 0.583E+00 -0.366E+00 -0.632E-03 +VAL 40 N 579 LYS 28 C 415 0.885E+00 -0.303E+00 -0.220E-02 +VAL 40 N 579 GLY 29 C 437 0.728E+00 -0.342E+00 -0.705E-02 +VAL 40 N 579 GLY 38 C 558 0.727E+00 -0.343E+00 -0.714E-02 +VAL 40 N 579 VAL 39 C 565 0.572E+00 -0.431E+00 -0.292E-01 +VAL 40 N 579 VAL 39 CB 567 0.589E+00 -0.358E+00 -0.279E-01 +VAL 40 N 579 VAL 39 CG1 568 0.446E+00 0.156E+00 -0.126E+00 +VAL 40 N 579 VAL 39 HN 570 0.639E+00 -0.335E+00 -0.501E-03 +VAL 40 C 581 LYS 28 O 416 0.703E+00 -0.351E+00 -0.738E-02 +VAL 40 C 581 GLY 29 N 435 0.617E+00 -0.304E+00 -0.188E-01 +VAL 40 C 581 GLY 29 O 438 0.569E+00 -0.493E+00 -0.258E-01 +VAL 40 C 581 ILE 31 O 455 0.753E+00 -0.340E+00 -0.491E-02 +VAL 40 C 581 VAL 39 O 566 0.619E+00 -0.327E+00 -0.157E-01 +VAL 40 C 581 VAL 40 N 579 0.648E+00 -0.331E+00 -0.141E-01 +VAL 40 C 581 ILE 41 N 595 0.598E+00 -0.392E+00 -0.225E-01 +VAL 40 C 581 ILE 41 O 598 0.605E+00 -0.525E+00 -0.179E-01 +VAL 40 O 582 LYS 28 C 415 0.624E+00 -0.522E+00 -0.150E-01 +VAL 40 O 582 GLY 29 CA 436 0.450E+00 0.197E+00 -0.108E+00 +VAL 40 O 582 GLY 29 C 437 0.499E+00 -0.689E+00 -0.547E-01 +VAL 40 O 582 GLY 29 O 438 0.451E+00 0.773E+00 -0.101E+00 +VAL 40 O 582 VAL 39 C 565 0.621E+00 -0.325E+00 -0.155E-01 +VAL 40 O 582 VAL 40 C 581 0.642E+00 -0.303E+00 -0.127E-01 +VAL 40 O 582 ILE 41 C 597 0.608E+00 -0.432E+00 -0.174E-01 +VAL 40 O 582 ILE 41 CG2 601 0.455E+00 0.193E+00 -0.101E+00 +VAL 40 O 582 ILE 41 HN 603 0.487E+00 -0.414E+00 -0.187E-02 +VAL 40 CB 583 VAL 39 N 563 0.627E+00 -0.312E+00 -0.192E-01 +VAL 40 CB 583 VAL 39 O 566 0.418E+00 -0.725E+00 -0.154E+00 +VAL 40 CB 583 VAL 40 N 579 0.505E+00 -0.507E+00 -0.666E-01 +VAL 40 CB 583 ILE 41 N 595 0.560E+00 -0.400E+00 -0.372E-01 +VAL 40 CB 583 ILE 41 O 598 0.636E+00 -0.418E+00 -0.151E-01 +VAL 40 CG2 585 VAL 39 O 566 0.359E+00 0.247E+00 -0.246E+00 +VAL 40 HN 586 GLY 29 O 438 0.567E+00 -0.488E+00 -0.745E-03 +VAL 40 HN 586 ILE 31 O 455 0.667E+00 -0.423E+00 -0.282E-03 +VAL 40 HN 586 VAL 39 N 563 0.616E+00 -0.362E+00 -0.623E-03 +VAL 40 HN 586 VAL 39 O 566 0.508E+00 -0.501E+00 -0.145E-02 +VAL 40 HN 586 VAL 40 N 579 0.576E+00 -0.417E+00 -0.926E-03 +VAL 40 HN 586 ILE 41 N 595 0.638E+00 -0.337E+00 -0.506E-03 +VAL 40 HN 586 ILE 41 O 598 0.739E+00 -0.347E+00 -0.153E-03 +ILE 41 N 595 LYS 28 C 415 0.634E+00 -0.563E+00 -0.161E-01 +ILE 41 N 595 GLY 29 C 437 0.638E+00 -0.444E+00 -0.154E-01 +ILE 41 N 595 ILE 41 C 597 0.671E+00 -0.393E+00 -0.115E-01 +ILE 41 N 595 ILE 41 HN 603 0.567E+00 -0.323E+00 -0.102E-02 +ILE 41 CA 596 LYS 28 CG 418 0.454E+00 -0.124E-01 -0.103E+00 +ILE 41 CA 596 LYS 28 CD 419 0.434E+00 0.201E-01 -0.126E+00 +ILE 41 C 597 LYS 28 O 416 0.585E+00 -0.653E+00 -0.219E-01 +ILE 41 C 597 LYS 28 CG 418 0.441E+00 0.741E-01 -0.104E+00 +ILE 41 C 597 LYS 28 CD 419 0.433E+00 -0.113E+00 -0.113E+00 +ILE 41 C 597 LYS 28 CE 420 0.437E+00 -0.161E+00 -0.109E+00 +ILE 41 C 597 GLY 29 N 435 0.612E+00 -0.394E+00 -0.197E-01 +ILE 41 C 597 GLY 29 O 438 0.759E+00 -0.350E+00 -0.468E-02 +ILE 41 C 597 ILE 41 N 595 0.761E+00 -0.309E+00 -0.543E-02 +ILE 41 C 597 ILE 41 O 598 0.625E+00 -0.624E+00 -0.148E-01 +ILE 41 C 597 ALA 42 O 623 0.849E+00 -0.314E+00 -0.239E-02 +ILE 41 C 597 ALA 42 OXT 624 0.869E+00 -0.302E+00 -0.209E-02 +ILE 41 O 598 ASN 27 C 401 0.808E+00 -0.414E+00 -0.322E-02 +ILE 41 O 598 LYS 28 C 415 0.525E+00 -0.117E+01 -0.408E-01 +ILE 41 O 598 LYS 28 CG 418 0.344E+00 -0.156E+00 -0.231E+00 +ILE 41 O 598 LYS 28 CD 419 0.368E+00 0.188E+00 -0.239E+00 +ILE 41 O 598 LYS 28 CE 420 0.382E+00 0.249E+00 -0.219E+00 +ILE 41 O 598 LYS 28 HD1 428 0.330E+00 -0.377E+00 -0.879E-01 +ILE 41 O 598 LYS 28 HE1 430 0.327E+00 -0.649E+00 -0.550E-01 +ILE 41 O 598 LYS 28 HE2 431 0.389E+00 -0.406E+00 -0.222E-01 +ILE 41 O 598 LYS 28 HZ1 432 0.545E+00 -0.435E+00 -0.944E-03 +ILE 41 O 598 LYS 28 HZ2 433 0.573E+00 -0.390E+00 -0.702E-03 +ILE 41 O 598 LYS 28 HZ3 434 0.583E+00 -0.376E+00 -0.633E-03 +ILE 41 O 598 GLY 29 C 437 0.724E+00 -0.477E+00 -0.624E-02 +ILE 41 O 598 ILE 41 C 597 0.705E+00 -0.491E+00 -0.730E-02 +ILE 41 O 598 ALA 42 C 616 0.786E+00 -0.402E+00 -0.381E-02 +ILE 41 CG2 601 GLY 29 N 435 0.461E+00 0.172E+00 -0.107E+00 +ILE 41 CG2 601 GLY 29 CA 436 0.396E+00 0.877E-01 -0.171E+00 +ILE 41 HN 603 ILE 41 O 598 0.654E+00 -0.329E+00 -0.319E-03 +ILE 41 HA 604 LYS 28 O 416 0.441E+00 -0.388E+00 -0.193E-01 +ILE 41 HA 604 GLY 29 N 435 0.414E+00 -0.302E+00 -0.324E-01 +ALA 42 N 614 LYS 28 C 415 0.723E+00 -0.390E+00 -0.738E-02 +ALA 42 C 616 ILE 41 N 595 0.769E+00 -0.304E+00 -0.509E-02 +ALA 42 C 616 ILE 41 O 598 0.632E+00 -0.611E+00 -0.139E-01 +ALA 42 O 623 LYS 28 C 415 0.922E+00 -0.350E+00 -0.147E-02 +ALA 42 O 623 ILE 41 C 597 0.747E+00 -0.394E+00 -0.516E-02 +ALA 42 O 623 ILE 41 HN 603 0.641E+00 -0.307E+00 -0.359E-03 +ALA 42 OXT 624 LYS 28 C 415 0.860E+00 -0.392E+00 -0.222E-02 +ALA 42 OXT 624 LYS 28 CE 420 0.450E+00 0.146E+00 -0.107E+00 +ALA 42 OXT 624 LYS 28 HE1 430 0.388E+00 -0.366E+00 -0.226E-01 +ALA 42 OXT 624 LYS 28 HE2 431 0.409E+00 -0.319E+00 -0.168E-01 +ALA 42 OXT 624 LYS 28 HZ1 432 0.529E+00 -0.417E+00 -0.113E-02 +ALA 42 OXT 624 LYS 28 HZ3 434 0.538E+00 -0.402E+00 -0.102E-02 +ALA 42 OXT 624 ILE 41 C 597 0.739E+00 -0.402E+00 -0.550E-02
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/promap/test-data/CoulambicOutput.csv Thu Apr 19 19:40:39 2018 -0400 @@ -0,0 +1,533 @@ +"First Amino Acid","First AA number","First AA atom","Second Amino Acid","Second AA number","Second AA atom","First Coulambic Value","Second Coulambic Value","Coulambic Mean","Coulambic SD" +"ASP","1","CG","ASP","1","N","-0.512","-0.416","-0.464","0.0678822509939086" +"ASP","1","CG","ASP","1","O","-1.13","-0.771","-0.9505","0.25385133444597" +"ASP","1","CG","ALA","2","N","-0.712","-0.511","-0.6115","0.142128463018496" +"ASP","1","CG","ALA","2","O","-0.593","-0.502","-0.5475","0.0643467170879758" +"ASP","1","CG","ALA","2","CB","-0.969","-0.57","-0.7695","0.282135605693432" +"ASP","1","CG","GLU","3","N","-0.473","-0.441","-0.457","0.0226274169979695" +"ASP","1","CG","GLU","3","O","-0.498","-0.555","-0.5265","0.0403050865276332" +"ASP","1","CG","GLU","3","OE1","-0.555","-0.486","-0.5205","0.0487903679018718" +"ASP","1","CG","GLU","3","OE2","-0.523","-0.471","-0.497","0.0367695526217005" +"ASP","1","OD1","ASP","1","C","-0.723","-0.515","-0.619","0.147078210486802" +"ASP","1","OD1","ASP","1","CG","-0.465","-0.395","-0.43","0.0494974746830583" +"ASP","1","OD1","ALA","2","C","-0.705","-0.563","-0.634","0.10040916292849" +"ASP","1","OD1","GLU","3","C","-0.308","-0.313","-0.3105","0.00353553390593274" +"ASP","1","OD1","GLU","3","CD","-0.459","-0.408","-0.4335","0.036062445840514" +"ASP","1","OD2","ASP","1","C","-1.01","-0.616","-0.813","0.2786000717875" +"ASP","1","OD2","ASP","1","CG","-0.564","-0.435","-0.4995","0.0912167747730646" +"ASP","1","OD2","ALA","2","C","-0.929","-0.901","-0.915","0.0197989898732233" +"ASP","1","OD2","ALA","2","HN","-0.498","-0.363","-0.4305","0.0954594154601839" +"ASP","1","OD2","ALA","2","HA","-0.427","-0.394","-0.4105","0.023334523779156" +"ASP","1","OD2","ALA","2","HB2","-1.03","-0.778","-0.904","0.17819090885901" +"ASP","1","OD2","GLU","3","C","-0.366","-0.495","-0.4305","0.0912167747730646" +"ASP","1","OD2","GLU","3","CD","-0.577","-0.521","-0.549","0.0395979797464466" +"ASP","1","OD2","GLU","3","HN","-0.48","-0.552","-0.516","0.0509116882454315" +"GLU","3","CD","GLU","3","O","-0.347","-0.385","-0.366","0.0268700576850888" +"GLU","3","CD","ARG","5","NH1","-0.474","-0.456","-0.465","0.0127279220613578" +"GLU","3","CD","ARG","5","NH2","-0.423","-0.377","-0.4","0.0325269119345812" +"GLU","3","OE2","ARG","5","CZ","-0.446","-0.408","-0.427","0.0268700576850888" +"GLU","3","OE2","ARG","5","1HH1","-0.339","-0.344","-0.3415","0.0035355339059327" +"GLU","3","OE2","ARG","5","2HH1","-0.479","-0.434","-0.4565","0.0318198051533946" +"GLU","3","OE2","ARG","5","2HH2","-0.393","-0.315","-0.354","0.0551543289325507" +"ARG","5","C","GLU","3","O","-0.377","-0.401","-0.389","0.0169705627484772" +"ARG","5","C","ARG","5","NH1","-0.689","-0.506","-0.5975","0.129400540957138" 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