Mercurial > repos > jfb > promap
changeset 6:0bc169bae3a1 draft default tip
Uploaded
| author | jfb |
|---|---|
| date | Thu, 19 Apr 2018 17:23:14 -0400 |
| parents | 1475ecc69c9e |
| children | |
| files | promap/last.dump.rda promap/promap.R promap/promap.xml promap/test-data/Unshared Coulambic Data.csv promap/test-data/Unshared LJ Data.csv |
| diffstat | 5 files changed, 2287 insertions(+), 14 deletions(-) [+] |
line wrap: on
line diff
--- a/promap/promap.R Thu Apr 19 13:20:19 2018 -0400 +++ b/promap/promap.R Thu Apr 19 17:23:14 2018 -0400 @@ -1,13 +1,13 @@ -options(error = quote({ - dump.frames(to.file=T, dumpto='last.dump') - load('last.dump.rda') - print(last.dump) - q() -})) +# 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()})) +# options(error = quote({dump.frames(to.file=TRUE); q()})) CoulambicOutput<-"CoulambicOutput.csv" LJoutput<-"LJOutput.csv" @@ -16,9 +16,10 @@ #print(args) 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(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)]) @@ -158,6 +159,12 @@ 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) @@ -201,6 +208,32 @@ #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 + } + } } @@ -315,5 +348,42 @@ -#I think I just won't tell Oscar -#could put this on GalaxyP as 10 programs, each one firing for a different amount of inputs \ No newline at end of file + +# 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) +}
--- a/promap/promap.xml Thu Apr 19 13:20:19 2018 -0400 +++ b/promap/promap.xml Thu Apr 19 17:23:14 2018 -0400 @@ -19,6 +19,8 @@ <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> @@ -31,9 +33,6 @@ <help><![CDATA[ - Promap is something that I should ask Oscar about what it is and what its purpose is + 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> - <citations> - <citation type="doi">10.1021/ja507164a</citation> - </citations> </tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/promap/test-data/Unshared Coulambic Data.csv Thu Apr 19 17:23:14 2018 -0400 @@ -0,0 +1,621 @@ +" "," "," "," "," "," "," "," " +"First Amino Acid","First AA Number","First Atom Name","Second Amino Acid","Second AA Number","Second Atom Name","Distance","Coulambic Value" +"Input Number 1" +"ASP",1,"CG","ASP",1,"OD1",0.982,-0.43 +"ASP",1,"CG","ASP",1,"OD2",1,-0.417 +"ASP",1,"CG","ARG",5,"NH1",1.03,-0.377 +"ASP",1,"OD1","ALA",2,"CB",0.392,0.9 +"ASP",1,"OD1","ALA",2,"HN",0.647,-0.354 +"ASP",1,"OD1","ALA",2,"HB2",0.321,-0.516 +"ASP",1,"OD1","ALA",2,"HB3",0.377,-0.334 +"ASP",1,"OD1","GLU",3,"HN",0.694,-0.321 +"ASP",1,"OD2","ASP",1,"O",0.419,1.65 +"ASP",1,"OD2","ALA",2,"CA",0.428,0.0874 +"ASP",1,"OD2","ALA",2,"CB",0.341,1.31 +"ASP",1,"OD2","ALA",2,"HB3",0.371,-0.348 +"ASP",1,"OD2","ARG",5,"CZ",0.997,-0.319 +"GLU",3,"OE1","ARG",5,"2HH1",0.881,-0.302 +"GLU",3,"OE2","ALA",2,"C",1.04,-0.343 +"PHE",4,"C","ARG",5,"NH1",0.864,-0.363 +"PHE",4,"HE1","GLU",3,"O",0.422,-0.325 +"ARG",5,"CG","ARG",5,"NH1",0.437,-0.0333 +"ARG",5,"NE","ALA",2,"O",0.771,-0.304 +"ARG",5,"NE","GLU",3,"N",0.572,-0.422 +"ARG",5,"NE","GLU",3,"OE2",0.907,-0.342 +"ARG",5,"CZ","ALA",2,"N",0.644,-0.382 +"ARG",5,"CZ","ALA",2,"CB",0.523,-0.342 +"ARG",5,"NH1","ASP",1,"C",0.78,-0.35 +"ARG",5,"NH1","PHE",4,"C",0.972,-0.301 +"ARG",5,"NH1","ARG",5,"NE",0.876,-0.301 +"ARG",5,"NH1","ARG",5,"1HH1",0.689,-0.39 +"ARG",5,"NH1","ARG",5,"2HH1",0.606,-0.506 +"ARG",5,"NH1","ARG",5,"2HH2",0.731,-0.349 +"ARG",5,"NH2","ALA",2,"CA",0.435,0.0785 +"ARG",5,"NH2","ALA",2,"CB",0.445,0.612 +"ARG",5,"NH2","ALA",2,"HN",0.564,-0.445 +"ARG",5,"NH2","ALA",2,"HA",0.338,-0.662 +"ARG",5,"NH2","ALA",2,"HB2",0.38,-0.308 +"ARG",5,"NH2","GLU",3,"N",0.469,0.984 +"ARG",5,"NH2","PHE",4,"C",0.93,-0.323 +"ARG",5,"NH2","ARG",5,"NE",0.747,-0.397 +"ARG",5,"NH2","ARG",5,"1HH2",0.709,-0.369 +"ARG",5,"HE","ARG",5,"NH1",0.409,-0.394 +"ARG",5,"1HH1","ARG",5,"NH1",0.698,-0.38 +"ARG",5,"2HH1","ALA",2,"O",0.703,-0.303 +"ARG",5,"2HH1","ALA",2,"CB",0.467,-0.309 +"ARG",5,"2HH1","GLU",3,"N",0.575,-0.35 +"ARG",5,"2HH1","GLU",3,"OE1",0.845,-0.323 +"ARG",5,"2HH1","ARG",5,"NH1",0.752,-0.33 +"ARG",5,"1HH2","ASP",1,"O",0.637,-0.333 +"ARG",5,"1HH2","ALA",2,"N",0.528,-0.405 +"ARG",5,"1HH2","ALA",2,"O",0.634,-0.372 +"ARG",5,"2HH2","ALA",2,"N",0.48,-0.508 +"ARG",5,"2HH2","ALA",2,"O",0.599,-0.421 +"ARG",5,"2HH2","ALA",2,"CB",0.373,-0.549 +"ARG",5,"2HH2","GLU",3,"N",0.467,-0.566 +"ARG",5,"2HH2","GLU",3,"OE2",0.762,-0.387 +"ARG",5,"2HH2","ARG",5,"NH1",0.664,-0.419 +"ARG",5,"2HH2","ARG",5,"NH2",0.717,-0.361 +"HIS",6,"N","ARG",5,"CZ",0.782,-0.342 +"HIS",6,"N","ARG",5,"1HH1",0.667,-0.32 +"HIS",6,"N","ARG",5,"2HH1",0.629,-0.361 +"HIS",6,"O","ARG",5,"C",0.958,-0.317 +"HIS",6,"O","ARG",5,"NE",0.692,-0.354 +"HIS",6,"O","ARG",5,"2HH2",0.611,-0.384 +"HIS",6,"HN","ARG",5,"NH1",0.61,-0.36 +"ASP",7,"N","ARG",5,"C",1.01,-0.309 +"ASP",7,"N","ARG",5,"CZ",0.794,-0.352 +"ASP",7,"CG","ARG",5,"O",0.841,-0.436 +"ASP",7,"CG","HIS",6,"N",0.996,-0.304 +"ASP",7,"CG","SER",8,"OG",0.968,-0.385 +"ASP",7,"OD1","ARG",5,"C",0.874,-0.505 +"ASP",7,"OD1","ARG",5,"NE",0.804,-0.371 +"ASP",7,"OD1","ARG",5,"CZ",0.806,-0.45 +"ASP",7,"OD1","ARG",5,"1HH1",0.808,-0.309 +"ASP",7,"OD1","SER",8,"HG",0.794,-0.364 +"ASP",7,"OD2","ARG",5,"C",0.91,-0.473 +"ASP",7,"OD2","ARG",5,"NE",0.702,-0.476 +"ASP",7,"OD2","ARG",5,"1HH1",0.742,-0.36 +"ASP",7,"OD2","ARG",5,"2HH1",0.734,-0.368 +"ASP",7,"OD2","ARG",5,"1HH2",0.697,-0.405 +"ASP",7,"OD2","ARG",5,"2HH2",0.709,-0.393 +"ASP",7,"OD2","SER",8,"HG",0.879,-0.306 +"SER",8,"O","HIS",13,"C",0.959,-0.315 +"GLY",9,"C","HIS",13,"O",0.723,-0.407 +"GLY",9,"O","HIS",13,"C",0.855,-0.332 +"TYR",10,"N","HIS",13,"C",0.735,-0.415 +"TYR",10,"C","ARG",5,"O",0.918,-0.315 +"TYR",10,"C","HIS",13,"N",0.774,-0.384 +"TYR",10,"C","HIS",14,"N",0.706,-0.456 +"TYR",10,"C","LYS",16,"O",0.928,-0.302 +"TYR",10,"O","HIS",13,"O",0.431,1.17 +"TYR",10,"O","HIS",13,"CG",0.545,-0.35 +"TYR",10,"O","HIS",13,"ND1",0.434,0.919 +"TYR",10,"O","HIS",13,"HD1",0.369,-0.53 +"TYR",10,"O","HIS",14,"C",0.811,-0.375 +"TYR",10,"CB","HIS",13,"O",0.452,0.102 +"TYR",10,"CB","HIS",13,"ND1",0.397,0.114 +"TYR",10,"CB","HIS",13,"CE1",0.401,-0.0068 +"TYR",10,"CB","HIS",13,"NE2",0.461,0.018 +"TYR",10,"CD1","PHE",4,"CE1",0.396,0.15 +"TYR",10,"CE1","PHE",4,"CE1",0.377,0.17 +"TYR",10,"CZ","PHE",4,"CE1",0.405,-0.159 +"TYR",10,"OH","PHE",4,"CD1",0.445,0.135 +"TYR",10,"OH","ARG",5,"2HH1",0.544,-0.394 +"TYR",10,"HH","ARG",5,"NH2",0.657,-0.362 +"GLU",11,"N","HIS",13,"C",0.707,-0.387 +"GLU",11,"C","HIS",13,"O",0.652,-0.404 +"GLU",11,"O","HIS",13,"C",0.865,-0.379 +"GLU",11,"O","HIS",14,"C",0.975,-0.313 +"GLU",11,"CD","HIS",13,"O",1.01,-0.307 +"GLU",11,"CD","GLU",22,"OE2",1.01,-0.475 +"VAL",12,"N","HIS",13,"C",0.657,-0.476 +"VAL",12,"N","HIS",14,"C",0.798,-0.329 +"VAL",12,"C","HIS",13,"N",0.72,-0.315 +"VAL",12,"C","HIS",14,"N",0.519,-0.63 +"VAL",12,"C","HIS",14,"O",0.594,-0.466 +"VAL",12,"C","GLN",15,"N",0.594,-0.341 +"VAL",12,"C","LYS",16,"O",0.692,-0.363 +"VAL",12,"O","HIS",14,"N",0.438,0.859 +"VAL",12,"O","LYS",16,"C",0.783,-0.336 +"VAL",12,"CB","HIS",13,"O",0.56,-0.469 +"VAL",12,"CB","HIS",14,"N",0.69,-0.303 +"VAL",12,"HN","HIS",13,"O",0.466,-0.803 +"VAL",12,"HN","HIS",13,"ND1",0.646,-0.307 +"VAL",12,"HN","HIS",14,"N",0.657,-0.372 +"HIS",13,"N","HIS",13,"O",0.455,1.02 +"HIS",13,"N","GLN",15,"C",0.633,-0.382 +"HIS",13,"N","GLN",15,"CD",0.822,-0.371 +"HIS",13,"N","GLN",15,"HN",0.553,-0.367 +"HIS",13,"CA","GLN",15,"N",0.44,-0.0476 +"HIS",13,"CA","GLN",15,"CA",0.43,0.00483 +"HIS",13,"C","LEU",17,"N",0.724,-0.311 +"HIS",13,"O","GLN",15,"C",0.688,-0.323 +"HIS",13,"CB","GLN",15,"CA",0.45,-0.0212 +"HIS",13,"CB","LYS",16,"N",0.447,0.254 +"HIS",13,"CB","LYS",16,"C",0.466,-0.38 +"HIS",13,"CB","LYS",16,"O",0.361,0.571 +"HIS",13,"ND1","HIS",14,"C",0.732,-0.363 +"HIS",13,"HN","HIS",13,"O",0.551,-0.347 +"HIS",13,"HN","HIS",14,"O",0.574,-0.317 +"HIS",13,"HA","HIS",14,"O",0.361,-0.3 +"HIS",13,"HB1","LYS",16,"O",0.299,-0.348 +"HIS",13,"HD1","LYS",16,"O",0.459,-0.323 +"HIS",14,"N","HIS",14,"O",0.374,1.7 +"HIS",14,"N","GLN",15,"N",0.414,0.949 +"HIS",14,"N","GLN",15,"CA",0.38,-0.113 +"HIS",14,"N","GLN",15,"CB",0.408,0.0814 +"HIS",14,"N","GLN",15,"CG",0.394,0.0559 +"HIS",14,"N","GLN",15,"1HE2",0.582,-0.444 +"HIS",14,"CA","HIS",14,"O",0.431,-0.0687 +"HIS",14,"CA","GLN",15,"CB",0.451,-0.00371 +"HIS",14,"CA","GLN",15,"CG",0.409,-0.00298 +"HIS",14,"C","GLN",15,"CG",0.401,-0.0669 +"HIS",14,"CB","HIS",14,"O",0.364,0.526 +"HIS",14,"CB","GLN",15,"CA",0.443,-0.022 +"HIS",14,"CB","GLN",15,"CB",0.386,0.0272 +"HIS",14,"CB","GLN",15,"CG",0.362,0.0202 +"HIS",14,"CB","GLN",15,"CD",0.495,-0.303 +"HIS",14,"HN","HIS",14,"N",0.503,-0.427 +"HIS",14,"HB1","HIS",14,"O",0.259,-0.495 +"GLN",15,"N","GLN",15,"CG",0.372,0.0477 +"GLN",15,"N","GLN",15,"1HE2",0.489,-0.485 +"GLN",15,"N","GLN",15,"2HE2",0.591,-0.315 +"GLN",15,"N","LYS",16,"O",0.424,0.95 +"GLN",15,"CA","GLN",15,"CG",0.425,-0.00321 +"GLN",15,"CA","LYS",16,"O",0.385,-0.117 +"GLN",15,"CA","LEU",17,"CB",0.441,-0.021 +"GLN",15,"CA","LEU",17,"CD1",0.45,-0.0171 +"GLN",15,"C","GLN",15,"CG",0.437,-0.034 +"GLN",15,"C","LEU",17,"CA",0.392,-0.226 +"GLN",15,"C","LEU",17,"CB",0.373,-0.368 +"GLN",15,"C","LEU",17,"CD1",0.412,-0.243 +"GLN",15,"O","GLN",15,"CA",0.422,-0.0922 +"GLN",15,"O","GLN",15,"CB",0.45,0.0679 +"GLN",15,"O","GLN",15,"CG",0.357,0.0779 +"GLN",15,"O","GLN",15,"OE1",0.401,1.79 +"GLN",15,"O","GLN",15,"HN",0.575,-0.36 +"GLN",15,"O","GLN",15,"HA",0.342,-0.665 +"GLN",15,"O","GLN",15,"HG1",0.253,-0.321 +"GLN",15,"O","LYS",16,"N",0.341,1.92 +"GLN",15,"O","LYS",16,"CA",0.35,0.161 +"GLN",15,"O","LEU",17,"CA",0.371,0.354 +"GLN",15,"O","LEU",17,"CB",0.367,0.52 +"GLN",15,"O","LEU",17,"HB1",0.278,-0.418 +"GLN",15,"CB","GLN",15,"CG",0.405,0.00315 +"GLN",15,"CB","GLN",15,"CD",0.415,-0.099 +"GLN",15,"CB","GLN",15,"NE2",0.424,0.124 +"GLN",15,"CB","LYS",16,"O",0.454,0.0662 +"GLN",15,"CB","LEU",17,"CB",0.38,0.0268 +"GLN",15,"CB","LEU",17,"CG",0.407,-0.0299 +"GLN",15,"CB","LEU",17,"CD1",0.396,0.0205 +"GLN",15,"CB","LEU",17,"CD2",0.385,0.0222 +"GLN",15,"CG","LEU",17,"CD1",0.441,0.00976 +"GLN",15,"CG","LEU",17,"CD2",0.413,0.0115 +"GLN",15,"CD","LYS",16,"N",0.824,-0.305 +"GLN",15,"CD","LEU",17,"CB",0.471,-0.324 +"GLN",15,"CD","LEU",17,"CG",0.407,0.623 +"GLN",15,"CD","LEU",17,"CD2",0.341,-0.64 +"GLN",15,"CD","VAL",18,"O",0.726,-0.355 +"GLN",15,"CD","ILE",32,"O",0.892,-0.38 +"GLN",15,"CD","GLY",33,"O",0.786,-0.387 +"GLN",15,"CD","LEU",34,"O",0.871,-0.355 +"GLN",15,"CD","LEU",34,"CD2",0.347,-0.609 +"GLN",15,"OE1","GLN",15,"1HE2",0.672,-0.392 +"GLN",15,"OE1","GLN",15,"2HE2",0.686,-0.376 +"GLN",15,"OE1","LEU",17,"CG",0.389,-0.658 +"GLN",15,"OE1","LEU",17,"CD2",0.363,0.509 +"GLN",15,"OE1","VAL",18,"C",0.735,-0.36 +"GLN",15,"OE1","ILE",32,"C",0.808,-0.387 +"GLN",15,"OE1","ILE",32,"CD1",0.387,0.352 +"GLN",15,"OE1","GLY",33,"C",0.789,-0.412 +"GLN",15,"OE1","LEU",34,"C",0.862,-0.349 +"GLN",15,"OE1","LEU",34,"CG",0.508,-0.339 +"GLN",15,"OE1","LEU",34,"CD2",0.376,0.462 +"GLN",15,"NE2","GLN",15,"C",0.958,-0.303 +"GLN",15,"NE2","LEU",17,"CD1",0.421,0.483 +"GLN",15,"NE2","LEU",17,"3HD2",0.265,-0.309 +"GLN",15,"NE2","ILE",31,"C",1.04,-0.365 +"GLN",15,"NE2","ILE",32,"CD1",0.462,0.315 +"GLN",15,"NE2","LEU",34,"CD1",0.396,0.566 +"GLN",15,"NE2","LEU",34,"HN",0.694,-0.331 +"GLN",15,"NE2","LEU",34,"1HD2",0.265,-0.309 +"GLN",15,"NE2","LEU",34,"2HD2",0.265,-0.309 +"GLN",15,"NE2","MET",35,"C",1,-0.405 +"GLN",15,"NE2","VAL",36,"HN",0.914,-0.343 +"GLN",15,"HN","HIS",14,"O",0.561,-0.356 +"GLN",15,"1HE2","GLN",15,"OE1",0.669,-0.395 +"GLN",15,"1HE2","LEU",17,"CD2",0.362,-0.333 +"GLN",15,"1HE2","LEU",34,"CD2",0.284,-0.654 +"GLN",15,"2HE2","GLN",15,"OE1",0.754,-0.314 +"GLN",15,"2HE2","LEU",17,"CD2",0.33,-0.43 +"GLN",15,"2HE2","ILE",32,"O",0.748,-0.315 +"GLN",15,"2HE2","GLY",33,"O",0.609,-0.388 +"GLN",15,"2HE2","LEU",34,"N",0.572,-0.311 +"GLN",15,"2HE2","LEU",34,"O",0.677,-0.343 +"GLN",15,"2HE2","LEU",34,"CB",0.393,-0.312 +"GLN",15,"2HE2","LEU",34,"CD1",0.327,-0.44 +"LYS",16,"N","LEU",17,"N",0.381,0.892 +"LYS",16,"N","LEU",17,"CA",0.379,0.258 +"LYS",16,"N","LEU",17,"CB",0.39,0.34 +"LYS",16,"N","LEU",17,"CG",0.443,-0.327 +"LYS",16,"N","LEU",17,"CD1",0.37,0.335 +"LYS",16,"N","VAL",18,"C",0.662,-0.307 +"LYS",16,"CA","LYS",16,"C",0.361,-0.188 +"LYS",16,"CA","LEU",17,"N",0.356,0.0961 +"LYS",16,"CA","LEU",17,"CB",0.413,0.0262 +"LYS",16,"CA","LEU",17,"CD1",0.389,0.0262 +"LYS",16,"C","LEU",17,"CA",0.441,-0.289 +"LYS",16,"C","LEU",17,"CB",0.499,-0.305 +"LYS",16,"C","LEU",17,"CD1",0.396,-0.465 +"LYS",16,"C","PHE",19,"O",0.884,-0.342 +"LYS",16,"C","PHE",20,"N",0.751,-0.332 +"LYS",16,"C","ALA",21,"N",0.817,-0.312 +"LYS",16,"O","LEU",17,"CA",0.443,0.223 +"LYS",16,"O","LEU",17,"CG",0.446,-0.416 +"LYS",16,"O","LEU",17,"HA",0.336,-0.625 +"LYS",16,"O","VAL",18,"O",0.39,1.24 +"LYS",16,"O","VAL",18,"CB",0.659,-0.353 +"LYS",16,"O","PHE",19,"C",0.76,-0.373 +"LYS",16,"CB","LYS",16,"C",0.358,-0.533 +"LYS",16,"CB","LEU",17,"N",0.396,0.2 +"LYS",16,"CB","LEU",17,"CA",0.437,0.0441 +"LYS",16,"CG","LYS",16,"C",0.381,0.138 +"LYS",16,"CG","LYS",16,"O",0.339,-0.148 +"LYS",16,"CG","LYS",16,"CB",0.452,-0.0132 +"LYS",16,"CG","LYS",16,"CG",0.422,0.00481 +"LYS",16,"CG","LYS",16,"CD",0.376,-0.00946 +"LYS",16,"CG","LYS",16,"CE",0.394,-0.0122 +"LYS",16,"CG","LYS",16,"NZ",0.424,-0.036 +"LYS",16,"CG","LEU",17,"N",0.405,-0.0575 +"LYS",16,"CG","LEU",17,"CA",0.453,-0.0123 +"LYS",16,"CD","LYS",16,"CD",0.42,0.0103 +"LYS",16,"CD","LYS",16,"CE",0.431,0.0141 +"LYS",16,"CD","LYS",16,"NZ",0.409,0.0576 +"LYS",16,"CE","LYS",16,"CD",0.4,0.017 +"LYS",16,"CE","LYS",16,"CE",0.368,0.0311 +"LYS",16,"CE","LYS",16,"HZ2",0.272,-0.307 +"LYS",16,"CE","LYS",16,"HZ3",0.251,-0.387 +"LYS",16,"CE","ALA",21,"CB",0.404,0.0798 +"LYS",16,"NZ","LYS",16,"NZ",0.375,0.377 +"LYS",16,"NZ","LYS",16,"HZ2",0.345,-0.556 +"LYS",16,"NZ","ALA",21,"CB",0.436,0.234 +"LYS",16,"HN","LEU",17,"N",0.465,-0.309 +"LYS",16,"HA","LEU",17,"N",0.262,-0.752 +"LYS",16,"HA","VAL",18,"N",0.366,-0.373 +"LYS",16,"HB1","LYS",16,"O",0.252,-0.466 +"LYS",16,"HZ1","LYS",16,"NZ",0.355,-0.514 +"LYS",16,"HZ1","GLU",22,"OE2",0.699,-0.344 +"LYS",16,"HZ2","LYS",16,"NZ",0.397,-0.382 +"LYS",16,"HZ2","ALA",21,"CB",0.375,-0.408 +"LYS",16,"HZ2","GLU",22,"OE1",0.728,-0.318 +"LYS",16,"HZ3","GLU",22,"OE2",0.725,-0.32 +"LEU",17,"N","VAL",18,"C",0.56,-0.357 +"LEU",17,"N","VAL",18,"O",0.456,0.524 +"LEU",17,"C","LYS",16,"O",0.743,-0.407 +"LEU",17,"C","VAL",18,"N",0.734,-0.332 +"LEU",17,"C","PHE",20,"N",0.642,-0.356 +"LEU",17,"C","PHE",20,"O",0.808,-0.315 +"LEU",17,"O","VAL",18,"CB",0.657,-0.352 +"LEU",17,"O","ALA",21,"CB",0.446,0.494 +"LEU",17,"O","GLU",22,"HN",0.594,-0.338 +"LEU",17,"CD2","PHE",19,"CE1",0.429,0.0817 +"LEU",17,"HN","LYS",16,"O",0.518,-0.395 +"VAL",18,"CG2","GLU",22,"CG",0.424,0.0133 +"PHE",20,"CD2","PHE",20,"CE1",0.432,0.0542 +"PHE",20,"CE2","PHE",20,"CE1",0.396,0.128 +"ALA",21,"C","GLU",22,"O",0.856,-0.332 +"GLU",22,"C","VAL",24,"N",0.692,-0.305 +"GLU",22,"O","GLU",22,"O",0.387,1.95 +"GLU",22,"O","GLU",22,"CB",0.379,-0.26 +"GLU",22,"O","ASP",23,"O",0.42,1.33 +"GLU",22,"O","VAL",24,"CB",0.679,-0.35 +"GLU",22,"CB","GLU",22,"OE1",0.455,-0.226 +"GLU",22,"CD","GLU",22,"CB",0.428,0.245 +"GLU",22,"CD","GLU",22,"CG",0.364,-0.17 +"GLU",22,"CD","GLU",22,"CD",0.37,3.67 +"GLU",22,"OE1","GLU",22,"CA",0.451,-0.0987 +"GLU",22,"OE1","GLU",22,"CB",0.309,-0.635 +"GLU",22,"OE1","GLU",22,"OE1",0.342,5.23 +"GLU",22,"OE1","GLU",22,"OE2",0.367,4.32 +"GLU",22,"OE1","VAL",24,"HN",0.91,-0.322 +"GLU",22,"OE2","PHE",20,"C",1.02,-0.338 +"GLU",22,"OE2","GLU",22,"CG",0.403,0.139 +"GLU",22,"OE2","GLU",22,"OE2",0.407,3.3 +"GLU",22,"OE2","GLU",22,"HN",0.749,-0.314 +"GLU",22,"OE2","ASP",23,"C",0.946,-0.305 +"ASP",23,"C","GLU",22,"O",0.769,-0.311 +"ASP",23,"CB","ASP",23,"O",0.382,0.138 +"ASP",23,"OD1","ASP",23,"O",0.432,1.52 +"ASP",23,"OD1","VAL",24,"CA",0.441,0.15 +"ASP",23,"OD1","VAL",24,"CG1",0.415,0.302 +"ASP",23,"HN","ASP",23,"O",0.597,-0.312 +"VAL",24,"C","SER",26,"O",0.75,-0.321 +"VAL",24,"HN","SER",26,"O",0.714,-0.347 +"ASN",27,"C","ASN",27,"O",0.796,-0.36 +"ASN",27,"C","LYS",28,"N",0.679,-0.403 +"ASN",27,"C","GLY",29,"N",0.603,-0.441 +"ASN",27,"O","ASN",27,"C",0.754,-0.396 +"ASN",27,"O","LYS",28,"O",0.436,1.2 +"ASN",27,"O","GLY",29,"C",0.713,-0.414 +"ASN",27,"CB","LYS",28,"O",0.407,0.257 +"ASN",27,"CG","GLU",22,"O",0.813,-0.371 +"ASN",27,"CG","ASN",27,"N",0.724,-0.332 +"ASN",27,"OD1","SER",26,"C",0.758,-0.309 +"ASN",27,"ND2","PHE",19,"C",1.03,-0.314 +"ASN",27,"ND2","VAL",24,"CG1",0.423,0.31 +"ASN",27,"ND2","SER",26,"O",0.42,2.04 +"ASN",27,"1HD2","SER",26,"N",0.591,-0.383 +"ASN",27,"1HD2","SER",26,"OG",0.706,-0.315 +"ASN",27,"1HD2","ASN",27,"N",0.549,-0.359 +"ASN",27,"2HD2","SER",26,"N",0.637,-0.327 +"LYS",28,"C","SER",26,"O",1.02,-0.313 +"LYS",28,"C","GLY",29,"N",0.779,-0.313 +"LYS",28,"CD","LYS",28,"CB",0.45,0.0195 +"LYS",28,"CD","LYS",28,"CG",0.388,-0.00874 +"LYS",28,"CE","LYS",28,"CG",0.441,-0.00913 +"LYS",28,"NZ","LYS",28,"CB",0.449,0.102 +"LYS",28,"HZ2","SER",26,"O",0.583,-0.352 +"LYS",28,"HZ2","LYS",28,"O",0.602,-0.319 +"LYS",28,"HZ3","SER",26,"O",0.552,-0.398 +"LYS",28,"HZ3","SER",26,"OG",0.547,-0.446 +"ILE",32,"O","PHE",19,"HE1",0.408,-0.37 +"ILE",32,"O","ILE",31,"C",0.915,-0.311 +"LEU",34,"C","GLN",15,"NE2",0.89,-0.466 +"LEU",34,"C","LYS",16,"O",0.806,-0.351 +"LEU",34,"O","GLN",15,"CD",0.851,-0.37 +"LEU",34,"O","LYS",16,"C",0.893,-0.37 +"MET",35,"C","GLN",15,"NE2",1,-0.407 +"MET",35,"C","ILE",32,"O",0.931,-0.319 +"MET",35,"C","LEU",34,"N",0.693,-0.306 +"MET",35,"C","LEU",34,"O",0.819,-0.354 +"MET",35,"C","LEU",34,"CD2",0.394,-0.389 +"MET",35,"C","MET",35,"N",0.73,-0.308 +"MET",35,"O","GLN",15,"CD",0.972,-0.303 +"MET",35,"O","ILE",32,"C",0.758,-0.391 +"MET",35,"O","ILE",32,"CD1",0.371,0.356 +"MET",35,"O","LEU",34,"CG",0.47,-0.367 +"MET",35,"O","LEU",34,"CD2",0.351,0.502 +"MET",35,"CB","LEU",34,"CD2",0.424,-0.0102 +"MET",35,"SD","LEU",34,"CD2",0.461,0.0926 +"VAL",36,"N","GLY",33,"C",0.642,-0.438 +"VAL",36,"N","LEU",34,"C",0.673,-0.393 +"VAL",36,"N","LEU",34,"CD2",0.438,0.222 +"VAL",36,"C","LEU",34,"O",0.721,-0.332 +"VAL",36,"C","MET",35,"N",0.552,-0.41 +"VAL",36,"C","MET",35,"O",0.683,-0.375 +"VAL",36,"C","VAL",36,"N",0.625,-0.356 +"VAL",36,"C","VAL",36,"O",0.587,-0.367 +"VAL",36,"O","GLY",33,"C",0.698,-0.334 +"VAL",36,"O","LEU",34,"C",0.646,-0.384 +"VAL",36,"O","MET",35,"C",0.656,-0.389 +"VAL",36,"O","MET",35,"HN",0.494,-0.342 +"VAL",36,"CB","GLY",33,"O",0.549,-0.472 +"VAL",36,"HN","GLY",33,"O",0.606,-0.423 +"GLY",37,"N","GLY",33,"O",0.433,0.791 +"GLY",37,"N","LEU",34,"HA",0.379,-0.301 +"GLY",37,"N","MET",35,"C",0.53,-0.569 +"GLY",37,"N","MET",35,"HN",0.388,-0.58 +"GLY",37,"N","VAL",36,"C",0.558,-0.378 +"GLY",37,"N","VAL",36,"O",0.454,0.557 +"GLY",37,"N","VAL",36,"HN",0.505,-0.469 +"GLY",37,"CA","GLY",33,"O",0.444,0.256 +"GLY",37,"CA","MET",35,"N",0.402,0.256 +"GLY",37,"CA","MET",35,"CA",0.42,0.0508 +"GLY",37,"CA","MET",35,"C",0.398,-0.399 +"GLY",37,"CA","MET",35,"O",0.439,0.292 +"GLY",37,"CA","MET",35,"HN",0.306,-0.382 +"GLY",37,"CA","VAL",36,"N",0.387,0.322 +"GLY",37,"CA","VAL",36,"CA",0.455,0.0246 +"GLY",37,"CA","VAL",36,"C",0.43,-0.243 +"GLY",37,"CA","VAL",36,"O",0.333,0.435 +"GLY",37,"C","VAL",36,"CA",0.433,-0.125 +"GLY",37,"C","VAL",36,"C",0.36,1.75 +"GLY",37,"C","GLY",38,"N",0.67,-0.334 +"GLY",37,"C","GLY",38,"O",0.758,-0.359 +"GLY",37,"O","MET",35,"O",0.389,1.58 +"GLY",37,"O","VAL",36,"N",0.352,1.63 +"GLY",37,"O","VAL",36,"CA",0.349,0.194 +"GLY",37,"O","VAL",36,"CB",0.419,-0.904 +"GLY",37,"O","VAL",36,"CG1",0.456,0.167 +"GLY",37,"O","GLY",37,"N",0.337,1.53 +"GLY",37,"O","GLY",37,"CA",0.38,0.381 +"GLY",37,"O","GLY",37,"HN",0.428,-0.551 +"GLY",37,"O","GLY",37,"HA1",0.325,-0.405 +"GLY",37,"O","GLY",38,"C",0.675,-0.448 +"GLY",37,"O","GLY",38,"HN",0.544,-0.31 +"GLY",37,"HN","GLY",33,"O",0.36,-0.868 +"GLY",37,"HN","MET",35,"N",0.493,-0.302 +"GLY",37,"HN","VAL",36,"N",0.503,-0.328 +"GLY",37,"HN","VAL",36,"O",0.423,-0.453 +"GLY",37,"HA2","MET",35,"N",0.307,-0.366 +"GLY",37,"HA2","VAL",36,"N",0.306,-0.424 +"GLY",37,"HA2","VAL",36,"O",0.315,-0.351 +"GLY",38,"N","VAL",36,"O",0.339,1.2 +"GLY",38,"N","VAL",36,"CB",0.578,-0.31 +"GLY",38,"CA","VAL",36,"O",0.415,0.241 +"GLY",38,"O","GLY",33,"O",0.384,1.47 +"GLY",38,"O","VAL",36,"O",0.443,0.807 +"VAL",39,"CB","GLY",29,"O",0.641,-0.338 +"VAL",39,"HN","GLY",37,"O",0.709,-0.308 +"VAL",40,"O","VAL",40,"CB",0.577,-0.336 +"VAL",40,"O","VAL",40,"HN",0.626,-0.315 +"VAL",40,"CB","VAL",40,"CG2",0.444,-0.138 +"ILE",41,"O","LYS",28,"CG",0.355,-0.143 +"ILE",41,"O","LYS",28,"CD",0.406,0.146 +"ILE",41,"O","LYS",28,"CE",0.42,0.194 +"ILE",41,"O","GLY",29,"HN",0.526,-0.407 +"ILE",41,"O","ILE",41,"HN",0.655,-0.328 +"ILE",41,"CG2","GLY",29,"N",0.433,0.202 +"ILE",41,"CG2","GLY",29,"CA",0.388,0.0924 +"ILE",41,"HA","ILE",41,"O",0.506,-0.306 +"Input Number 2" +"ASP",1,"N","ASP",1,"C",0.702,-0.347 +"ASP",1,"N","ASP",1,"CG",1.04,-0.302 +"ASP",1,"N","ALA",2,"C",0.838,-0.323 +"ASP",1,"OD2","ALA",2,"CB",0.386,0.937 +"ASP",1,"OD2","PHE",4,"C",1.01,-0.302 +"GLU",3,"OE2","GLU",3,"C",0.964,-0.315 +"PHE",4,"C","GLU",3,"O",0.859,-0.317 +"TYR",10,"CE1","PHE",4,"CE1",0.418,0.13 +"TYR",10,"OH","PHE",4,"C",0.72,-0.308 +"TYR",10,"OH","PHE",4,"CE1",0.434,0.272 +"TYR",10,"OH","PHE",4,"HE1",0.364,-0.34 +"HIS",13,"CB","LYS",16,"N",0.465,0.229 +"HIS",14,"O","GLN",15,"C",0.665,-0.346 +"HIS",14,"O","LYS",16,"HN",0.517,-0.357 +"HIS",14,"CB","HIS",14,"O",0.416,0.368 +"HIS",14,"CB","GLN",15,"N",0.462,0.207 +"HIS",14,"CB","GLN",15,"CA",0.398,-0.0289 +"HIS",14,"CB","GLN",15,"CB",0.408,0.0235 +"HIS",14,"CB","GLN",15,"CG",0.361,0.0203 +"HIS",14,"CG","HIS",14,"C",0.422,0.815 +"HIS",14,"CG","GLN",15,"N",0.458,-0.387 +"HIS",14,"CG","GLN",15,"CA",0.44,0.0409 +"HIS",14,"ND1","HIS",13,"C",0.643,-0.467 +"HIS",14,"ND1","HIS",14,"O",0.405,1.1 +"HIS",14,"ND1","GLN",15,"C",0.637,-0.302 +"HIS",14,"ND1","LYS",16,"C",0.797,-0.34 +"HIS",14,"CE1","HIS",14,"O",0.4,-0.0698 +"HIS",14,"NE2","HIS",14,"C",0.436,-0.265 +"HIS",14,"NE2","HIS",14,"O",0.342,0.401 +"HIS",14,"HN","HIS",13,"O",0.537,-0.369 +"HIS",14,"HD2","HIS",14,"O",0.307,-0.887 +"GLN",15,"CA","LYS",16,"C",0.411,0.127 +"GLN",15,"C","LYS",16,"CA",0.429,-0.0695 +"GLN",15,"C","LEU",17,"CA",0.397,-0.22 +"GLN",15,"O","LYS",16,"N",0.352,1.76 +"GLN",15,"O","LYS",16,"CB",0.356,0.424 +"GLN",15,"O","LYS",16,"CG",0.443,-0.0729 +"GLN",15,"O","LYS",16,"HZ3",0.62,-0.3 +"GLN",15,"O","LEU",17,"CA",0.332,0.48 +"GLN",15,"O","LEU",17,"CB",0.403,0.405 +"GLN",15,"O","VAL",18,"C",0.752,-0.311 +"GLN",15,"CB","LYS",16,"C",0.442,-0.0914 +"GLN",15,"CB","LYS",16,"O",0.339,0.143 +"GLN",15,"CB","LEU",17,"CB",0.441,0.0182 +"GLN",15,"CB","LEU",17,"CD1",0.367,0.0251 +"GLN",15,"CG","LEU",17,"CD1",0.44,0.00981 +"GLN",15,"OE1","LEU",17,"CD1",0.441,0.305 +"GLN",15,"NE2","LEU",17,"CD1",0.418,0.492 +"GLN",15,"NE2","LEU",34,"CD2",0.401,0.549 +"GLN",15,"HN","LEU",17,"N",0.499,-0.313 +"GLN",15,"HA","LYS",16,"O",0.399,-0.437 +"GLN",15,"1HE2","LYS",16,"O",0.671,-0.352 +"LYS",16,"N","LYS",16,"O",0.322,2.24 +"LYS",16,"N","LEU",17,"N",0.415,0.715 +"LYS",16,"N","LEU",17,"CA",0.425,0.191 +"LYS",16,"CA","LYS",16,"O",0.43,0.0923 +"LYS",16,"CA","LEU",17,"N",0.466,0.0479 +"LYS",16,"C","ALA",21,"O",0.939,-0.34 +"LYS",16,"CG","LYS",16,"CD",0.396,-0.00829 +"LYS",16,"CG","LYS",16,"CE",0.444,-0.00899 +"LYS",16,"CG","LYS",16,"NZ",0.399,-0.0422 +"LYS",16,"CD","LYS",16,"NZ",0.45,0.045 +"LYS",16,"CE","LYS",16,"NZ",0.396,0.0914 +"LYS",16,"HZ1","ALA",21,"O",0.529,-0.418 +"LYS",16,"HZ3","ALA",21,"O",0.608,-0.307 +"LEU",17,"O","GLU",22,"C",0.769,-0.31 +"LEU",17,"HN","VAL",18,"O",0.472,-0.356 +"VAL",18,"CB","ALA",21,"O",0.678,-0.329 +"VAL",18,"CG2","GLU",22,"CG",0.432,0.0127 +"PHE",19,"O","GLU",22,"C",0.741,-0.301 +"PHE",20,"C","GLU",22,"OE2",1,-0.346 +"GLU",22,"C","ASP",23,"OD2",0.893,-0.314 +"GLU",22,"O","GLU",22,"CB",0.388,-0.244 +"GLU",22,"O","GLU",22,"CG",0.423,0.0886 +"GLU",22,"O","GLU",22,"OE1",0.438,1.96 +"GLU",22,"CB","GLU",22,"CG",0.442,-0.01 +"GLU",22,"CB","GLU",22,"CD",0.413,0.268 +"GLU",22,"CB","GLU",22,"OE1",0.438,-0.249 +"GLU",22,"CB","GLU",22,"OE2",0.423,-0.271 +"GLU",22,"CG","GLU",22,"OE2",0.432,0.117 +"GLU",22,"CD","GLU",22,"CG",0.423,-0.115 +"GLU",22,"OE1","GLU",22,"CB",0.421,-0.275 +"GLU",22,"OE1","GLU",22,"CG",0.34,0.22 +"GLU",22,"OE1","GLU",22,"OE2",0.418,3.08 +"GLU",22,"HN","GLU",22,"OE2",0.703,-0.354 +"ASP",23,"C","GLU",22,"OE2",0.893,-0.334 +"ASP",23,"CB","ASP",23,"O",0.368,0.152 +"ASP",23,"CG","ASN",27,"O",0.854,-0.385 +"ASP",23,"CG","LYS",28,"N",0.828,-0.337 +"ASP",23,"OD1","PHE",20,"C",0.977,-0.318 +"ASP",23,"OD1","PHE",20,"HE1",0.436,-0.369 +"ASP",23,"OD1","ALA",21,"C",0.999,-0.32 +"ASP",23,"OD1","ASP",23,"O",0.37,2.29 +"ASP",23,"OD1","ASP",23,"HN",0.69,-0.339 +"ASP",23,"OD1","VAL",24,"CG1",0.407,0.318 +"ASP",23,"OD1","GLY",29,"C",1.02,-0.315 +"ASP",23,"OD2","ASP",23,"O",0.404,1.82 +"ASP",23,"OD2","ASP",23,"HN",0.694,-0.335 +"ASP",23,"OD2","VAL",24,"CA",0.447,0.145 +"ASP",23,"OD2","LYS",28,"C",0.905,-0.474 +"ASP",23,"HN","GLU",22,"OE2",0.724,-0.349 +"VAL",24,"HN","GLU",22,"OE1",0.892,-0.333 +"GLY",25,"C","ASP",23,"O",0.831,-0.3 +"GLY",25,"C","ASP",23,"OD2",1.04,-0.31 +"GLY",25,"O","SER",26,"HG",0.677,-0.342 +"SER",26,"N","ASN",27,"C",0.896,-0.304 +"ASN",27,"CB","LYS",28,"O",0.373,0.323 +"ASN",27,"ND2","PHE",20,"HZ",0.456,-0.328 +"ASN",27,"ND2","VAL",24,"CG1",0.448,0.267 +"ASN",27,"ND2","LYS",28,"N",0.472,1.14 +"ASN",27,"ND2","LYS",28,"O",0.319,4.14 +"ASN",27,"ND2","LYS",28,"CB",0.444,0.328 +"ASN",27,"ND2","GLY",29,"HN",0.623,-0.354 +"ASN",27,"ND2","ALA",30,"HN",0.687,-0.337 +"ASN",27,"ND2","ILE",41,"C",1.01,-0.335 +"ASN",27,"ND2","ALA",42,"C",0.834,-0.457 +"ASN",27,"HN","LYS",28,"O",0.533,-0.36 +"ASN",27,"1HD2","GLY",29,"N",0.47,-0.449 +"ASN",27,"2HD2","ASN",27,"O",0.563,-0.413 +"ASN",27,"2HD2","LYS",28,"N",0.484,-0.487 +"MET",35,"O","LEU",34,"CD2",0.42,0.312 +"MET",35,"SD","LEU",34,"CD2",0.432,0.108 +"MET",35,"SD","LEU",34,"1HD2",0.346,-0.0349 +"GLY",38,"N","VAL",36,"O",0.413,0.71 +"GLY",38,"CA","VAL",36,"O",0.366,0.336 +"GLY",38,"C","LEU",34,"N",0.649,-0.338 +"GLY",38,"C","GLY",38,"N",0.629,-0.38 +"GLY",38,"C","VAL",39,"O",0.721,-0.314 +"GLY",38,"O","GLY",33,"O",0.365,1.67 +"GLY",38,"O","VAL",36,"O",0.425,0.897 +"GLY",38,"O","VAL",39,"CB",0.647,-0.332 +"GLY",38,"HA2","VAL",36,"O",0.264,-0.585 +"VAL",39,"C","ILE",31,"O",0.798,-0.307 +"VAL",39,"C","VAL",39,"N",0.68,-0.3 +"VAL",39,"C","VAL",39,"O",0.594,-0.358 +"VAL",40,"N","LYS",28,"C",0.885,-0.303 +"VAL",40,"N","GLY",29,"C",0.728,-0.342 +"VAL",40,"N","VAL",39,"CB",0.589,-0.358 +"VAL",40,"N","VAL",39,"CG1",0.446,0.156 +"VAL",40,"C","LYS",28,"O",0.703,-0.351 +"VAL",40,"C","GLY",29,"N",0.617,-0.304 +"VAL",40,"C","ILE",31,"O",0.753,-0.34 +"VAL",40,"O","GLY",29,"CA",0.45,0.197 +"VAL",40,"O","GLY",29,"O",0.451,0.773 +"VAL",40,"O","ILE",41,"CG2",0.455,0.193 +"VAL",40,"CB","VAL",39,"N",0.627,-0.312 +"VAL",40,"CB","ILE",41,"N",0.56,-0.4 +"VAL",40,"CB","ILE",41,"O",0.636,-0.418 +"VAL",40,"CG2","VAL",39,"O",0.359,0.247 +"ILE",41,"CA","LYS",28,"CG",0.454,-0.0124 +"ILE",41,"CA","LYS",28,"CD",0.434,0.0201 +"ILE",41,"C","LYS",28,"CG",0.441,0.0741 +"ILE",41,"C","LYS",28,"CD",0.433,-0.113 +"ILE",41,"C","LYS",28,"CE",0.437,-0.161 +"ILE",41,"C","ALA",42,"O",0.849,-0.314 +"ILE",41,"O","LYS",28,"CG",0.344,-0.156 +"ILE",41,"O","LYS",28,"CD",0.368,0.188 +"ILE",41,"O","LYS",28,"CE",0.382,0.249 +"ILE",41,"O","LYS",28,"HD1",0.33,-0.377 +"ILE",41,"O","LYS",28,"HE2",0.389,-0.406 +"ILE",41,"CG2","GLY",29,"N",0.461,0.172 +"ILE",41,"CG2","GLY",29,"CA",0.396,0.0877 +"ILE",41,"HN","ILE",41,"O",0.654,-0.329 +"ILE",41,"HA","LYS",28,"O",0.441,-0.388 +"ILE",41,"HA","GLY",29,"N",0.414,-0.302 +"ALA",42,"C","ILE",41,"N",0.769,-0.304 +"ALA",42,"O","ILE",41,"HN",0.641,-0.307 +"ALA",42,"OXT","LYS",28,"CE",0.45,0.146 +"ALA",42,"OXT","LYS",28,"HE2",0.409,-0.319
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/promap/test-data/Unshared LJ Data.csv Thu Apr 19 17:23:14 2018 -0400 @@ -0,0 +1,1583 @@ +" "," "," "," "," "," "," "," " +"First Amino Acid","First AA Number","First Atom Name","Second Amino Acid","Second AA Number","Second Atom Name","Distance","LJ Value" +"Input Number 1" +"ASP",1,"CG","ASP",1,"N",0.752,-0.00582 +"ASP",1,"CG","ASP",1,"O",0.492,-0.0589 +"ASP",1,"CG","ASP",1,"OD1",0.982,-0.00101 +"ASP",1,"CG","ASP",1,"OD2",1,-0.000891 +"ASP",1,"CG","ALA",2,"N",0.548,-0.0374 +"ASP",1,"CG","ALA",2,"O",0.694,-0.00803 +"ASP",1,"CG","ALA",2,"CB",0.384,-0.157 +"ASP",1,"CG","GLU",3,"N",0.678,-0.0108 +"ASP",1,"CG","GLU",3,"O",0.789,-0.00371 +"ASP",1,"CG","GLU",3,"OE1",0.9,-0.00169 +"ASP",1,"CG","GLU",3,"OE2",0.935,-0.00135 +"ASP",1,"CG","ARG",5,"NH1",1.03,-0.000891 +"ASP",1,"OD1","ASP",1,"C",0.561,-0.028 +"ASP",1,"OD1","ASP",1,"CG",0.933,-0.00137 +"ASP",1,"OD1","ALA",2,"C",0.639,-0.0131 +"ASP",1,"OD1","ALA",2,"CB",0.392,-0.201 +"ASP",1,"OD1","ALA",2,"HN",0.647,-0.000341 +"ASP",1,"OD1","ALA",2,"HB2",0.321,-0.0919 +"ASP",1,"OD1","ALA",2,"HB3",0.377,-0.0526 +"ASP",1,"OD1","GLU",3,"C",0.905,-0.00164 +"ASP",1,"OD1","GLU",3,"CD",0.957,-0.00117 +"ASP",1,"OD1","GLU",3,"HN",0.694,-0.000223 +"ASP",1,"OD2","ASP",1,"C",0.485,-0.0635 +"ASP",1,"OD2","ASP",1,"O",0.419,-0.149 +"ASP",1,"OD2","ASP",1,"CG",0.828,-0.00279 +"ASP",1,"OD2","ALA",2,"CA",0.428,-0.138 +"ASP",1,"OD2","ALA",2,"C",0.561,-0.0279 +"ASP",1,"OD2","ALA",2,"HN",0.552,-0.000882 +"ASP",1,"OD2","ALA",2,"HA",0.408,-0.0281 +"ASP",1,"OD2","ALA",2,"HB2",0.252,0.619 +"ASP",1,"OD2","ALA",2,"HB3",0.371,-0.0565 +"ASP",1,"OD2","GLU",3,"C",0.815,-0.00306 +"ASP",1,"OD2","GLU",3,"CD",0.83,-0.00275 +"ASP",1,"OD2","GLU",3,"HN",0.572,-0.000712 +"ASP",1,"OD2","ARG",5,"CZ",0.997,-0.000917 +"GLU",3,"CD","GLU",3,"O",1,-0.000881 +"GLU",3,"CD","ARG",5,"NH1",0.9,-0.00199 +"GLU",3,"CD","ARG",5,"NH2",0.968,-0.00128 +"GLU",3,"OE1","ARG",5,"2HH1",0.881,-5.34e-05 +"GLU",3,"OE2","ALA",2,"C",1.04,-0.00073 +"GLU",3,"OE2","ARG",5,"CZ",0.87,-0.00208 +"GLU",3,"OE2","ARG",5,"1HH1",0.821,-8.12e-05 +"GLU",3,"OE2","ARG",5,"2HH1",0.681,-0.000249 +"GLU",3,"OE2","ARG",5,"2HH2",0.756,-0.000133 +"PHE",4,"C","ARG",5,"NH1",0.864,-0.00255 +"PHE",4,"HE1","GLU",3,"O",0.422,-0.0274 +"ARG",5,"C","GLU",3,"O",0.921,-0.00147 +"ARG",5,"C","ARG",5,"NH1",0.709,-0.00825 +"ARG",5,"C","ARG",5,"NH2",0.852,-0.00276 +"ARG",5,"CG","ARG",5,"NH1",0.437,-0.138 +"ARG",5,"NE","ALA",2,"O",0.771,-0.0052 +"ARG",5,"NE","GLU",3,"N",0.572,-0.036 +"ARG",5,"NE","GLU",3,"O",0.528,-0.0486 +"ARG",5,"NE","GLU",3,"OE1",0.752,-0.00603 +"ARG",5,"NE","GLU",3,"OE2",0.907,-0.00197 +"ARG",5,"NE","ARG",5,"NH1",0.481,-0.0953 +"ARG",5,"NE","ARG",5,"NH2",0.588,-0.0304 +"ARG",5,"CZ","ASP",1,"O",0.749,-0.00507 +"ARG",5,"CZ","ALA",2,"N",0.644,-0.0146 +"ARG",5,"CZ","ALA",2,"O",0.702,-0.0075 +"ARG",5,"CZ","ALA",2,"CB",0.523,-0.0441 +"ARG",5,"CZ","GLU",3,"N",0.525,-0.0473 +"ARG",5,"CZ","GLU",3,"O",0.519,-0.0439 +"ARG",5,"CZ","GLU",3,"OE1",0.735,-0.0057 +"ARG",5,"CZ","GLU",3,"OE2",0.869,-0.0021 +"ARG",5,"CZ","ARG",5,"NH1",0.569,-0.03 +"ARG",5,"CZ","ARG",5,"NH2",0.664,-0.0122 +"ARG",5,"NH1","ASP",1,"C",0.78,-0.00467 +"ARG",5,"NH1","ALA",2,"C",0.621,-0.018 +"ARG",5,"NH1","GLU",3,"C",0.656,-0.0131 +"ARG",5,"NH1","GLU",3,"CD",0.878,-0.0023 +"ARG",5,"NH1","GLU",3,"HN",0.498,-0.00223 +"ARG",5,"NH1","PHE",4,"C",0.972,-0.00125 +"ARG",5,"NH1","ARG",5,"NE",0.876,-0.00287 +"ARG",5,"NH1","ARG",5,"CZ",0.774,-0.00491 +"ARG",5,"NH1","ARG",5,"1HH1",0.689,-0.000318 +"ARG",5,"NH1","ARG",5,"2HH1",0.606,-0.000683 +"ARG",5,"NH1","ARG",5,"2HH2",0.731,-0.000224 +"ARG",5,"NH2","ASP",1,"C",0.624,-0.0176 +"ARG",5,"NH2","ASP",1,"CG",0.879,-0.00229 +"ARG",5,"NH2","ALA",2,"CA",0.435,-0.141 +"ARG",5,"NH2","ALA",2,"C",0.51,-0.0554 +"ARG",5,"NH2","ALA",2,"CB",0.445,-0.128 +"ARG",5,"NH2","ALA",2,"HN",0.564,-0.00105 +"ARG",5,"NH2","ALA",2,"HA",0.338,-0.0757 +"ARG",5,"NH2","ALA",2,"HB2",0.38,-0.0575 +"ARG",5,"NH2","GLU",3,"N",0.469,-0.108 +"ARG",5,"NH2","GLU",3,"C",0.599,-0.0222 +"ARG",5,"NH2","GLU",3,"CD",0.7,-0.00889 +"ARG",5,"NH2","GLU",3,"HN",0.379,-0.0111 +"ARG",5,"NH2","PHE",4,"C",0.93,-0.00164 +"ARG",5,"NH2","ARG",5,"NE",0.747,-0.00741 +"ARG",5,"NH2","ARG",5,"CZ",0.644,-0.0146 +"ARG",5,"NH2","ARG",5,"1HH1",0.615,-0.00063 +"ARG",5,"NH2","ARG",5,"2HH1",0.512,-0.00187 +"ARG",5,"NH2","ARG",5,"1HH2",0.709,-0.000268 +"ARG",5,"NH2","ARG",5,"2HH2",0.577,-0.000916 +"ARG",5,"HE","ARG",5,"NH1",0.409,-0.00707 +"ARG",5,"1HH1","GLU",3,"O",0.578,-0.000668 +"ARG",5,"1HH1","ARG",5,"NH1",0.698,-0.000293 +"ARG",5,"2HH1","ALA",2,"O",0.703,-0.000205 +"ARG",5,"2HH1","ALA",2,"CB",0.467,-0.0032 +"ARG",5,"2HH1","GLU",3,"N",0.575,-0.000935 +"ARG",5,"2HH1","GLU",3,"O",0.577,-0.000676 +"ARG",5,"2HH1","GLU",3,"OE1",0.845,-6.85e-05 +"ARG",5,"2HH1","ARG",5,"NH1",0.752,-0.000188 +"ARG",5,"1HH2","ASP",1,"O",0.637,-0.000371 +"ARG",5,"1HH2","ALA",2,"N",0.528,-0.00156 +"ARG",5,"1HH2","ALA",2,"O",0.634,-0.000382 +"ARG",5,"1HH2","GLU",3,"N",0.462,-0.00345 +"ARG",5,"1HH2","GLU",3,"O",0.536,-0.00105 +"ARG",5,"1HH2","GLU",3,"OE1",0.571,-0.000716 +"ARG",5,"1HH2","GLU",3,"OE2",0.723,-0.000175 +"ARG",5,"1HH2","ARG",5,"NH1",0.519,-0.00173 +"ARG",5,"1HH2","ARG",5,"NH2",0.551,-0.00122 +"ARG",5,"2HH2","ASP",1,"O",0.555,-0.000848 +"ARG",5,"2HH2","ALA",2,"N",0.48,-0.00275 +"ARG",5,"2HH2","ALA",2,"O",0.599,-0.000541 +"ARG",5,"2HH2","ALA",2,"CB",0.373,-0.0118 +"ARG",5,"2HH2","GLU",3,"N",0.467,-0.00323 +"ARG",5,"2HH2","GLU",3,"O",0.553,-0.000865 +"ARG",5,"2HH2","GLU",3,"OE1",0.652,-0.000323 +"ARG",5,"2HH2","GLU",3,"OE2",0.762,-0.000127 +"ARG",5,"2HH2","ARG",5,"NH1",0.664,-0.000395 +"ARG",5,"2HH2","ARG",5,"NH2",0.717,-0.000251 +"HIS",6,"N","ARG",5,"CZ",0.782,-0.0046 +"HIS",6,"N","ARG",5,"1HH1",0.667,-0.000387 +"HIS",6,"N","ARG",5,"2HH1",0.629,-0.000551 +"HIS",6,"C","ARG",5,"O",0.916,-0.00153 +"HIS",6,"C","ARG",5,"NH1",0.66,-0.0127 +"HIS",6,"C","ARG",5,"NH2",0.762,-0.00537 +"HIS",6,"O","ARG",5,"C",0.958,-0.00117 +"HIS",6,"O","ARG",5,"NE",0.692,-0.0099 +"HIS",6,"O","ARG",5,"CZ",0.616,-0.0162 +"HIS",6,"O","ARG",5,"1HH1",0.558,-0.000821 +"HIS",6,"O","ARG",5,"2HH1",0.511,-0.00139 +"HIS",6,"O","ARG",5,"2HH2",0.611,-0.000477 +"HIS",6,"HN","ARG",5,"NH1",0.61,-0.000658 +"ASP",7,"N","ARG",5,"C",1.01,-0.00101 +"ASP",7,"N","ARG",5,"CZ",0.794,-0.0042 +"ASP",7,"CG","ARG",5,"O",0.841,-0.00255 +"ASP",7,"CG","ARG",5,"NH1",0.746,-0.0061 +"ASP",7,"CG","ARG",5,"NH2",0.756,-0.00563 +"ASP",7,"CG","HIS",6,"N",0.996,-0.00109 +"ASP",7,"CG","SER",8,"OG",0.968,-0.00121 +"ASP",7,"OD1","ARG",5,"C",0.874,-0.00202 +"ASP",7,"OD1","ARG",5,"NE",0.804,-0.00407 +"ASP",7,"OD1","ARG",5,"CZ",0.806,-0.00329 +"ASP",7,"OD1","ARG",5,"1HH1",0.808,-8.93e-05 +"ASP",7,"OD1","SER",8,"HG",0.794,0 +"ASP",7,"OD2","ARG",5,"C",0.91,-0.00159 +"ASP",7,"OD2","ARG",5,"NE",0.702,-0.00911 +"ASP",7,"OD2","ARG",5,"CZ",0.691,-0.00823 +"ASP",7,"OD2","ARG",5,"1HH1",0.742,-0.00015 +"ASP",7,"OD2","ARG",5,"2HH1",0.734,-0.000159 +"ASP",7,"OD2","ARG",5,"1HH2",0.697,-0.000217 +"ASP",7,"OD2","ARG",5,"2HH2",0.709,-0.000197 +"ASP",7,"OD2","SER",8,"HG",0.879,0 +"SER",8,"O","HIS",13,"C",0.959,-0.00116 +"GLY",9,"C","HIS",13,"O",0.723,-0.00625 +"GLY",9,"O","HIS",13,"C",0.855,-0.00231 +"TYR",10,"N","HIS",13,"C",0.735,-0.00668 +"TYR",10,"C","ARG",5,"O",0.918,-0.0015 +"TYR",10,"C","HIS",13,"N",0.774,-0.0049 +"TYR",10,"C","HIS",13,"O",0.487,-0.0626 +"TYR",10,"C","HIS",13,"ND1",0.509,-0.0565 +"TYR",10,"C","HIS",14,"N",0.706,-0.00848 +"TYR",10,"C","LYS",16,"O",0.928,-0.00141 +"TYR",10,"O","HIS",13,"C",0.53,-0.0388 +"TYR",10,"O","HIS",13,"O",0.431,-0.128 +"TYR",10,"O","HIS",13,"CG",0.545,-0.0332 +"TYR",10,"O","HIS",13,"ND1",0.434,-0.143 +"TYR",10,"O","HIS",13,"HD1",0.369,-0.0096 +"TYR",10,"O","HIS",14,"C",0.811,-0.00316 +"TYR",10,"O","LYS",16,"C",0.893,-0.00178 +"TYR",10,"CB","HIS",13,"O",0.452,-0.104 +"TYR",10,"CB","HIS",13,"ND1",0.397,-0.2 +"TYR",10,"CB","HIS",13,"CE1",0.401,-0.147 +"TYR",10,"CB","HIS",13,"NE2",0.461,-0.107 +"TYR",10,"CD1","PHE",4,"CE1",0.396,-0.134 +"TYR",10,"CZ","PHE",4,"CE1",0.405,-0.127 +"TYR",10,"OH","PHE",4,"CD1",0.445,-0.109 +"TYR",10,"OH","ARG",5,"C",0.803,-0.00371 +"TYR",10,"OH","ARG",5,"CZ",0.664,-0.0115 +"TYR",10,"OH","ARG",5,"1HH1",0.503,-0.00179 +"TYR",10,"OH","ARG",5,"2HH1",0.544,-0.00112 +"TYR",10,"HH","ARG",5,"O",0.652,0 +"TYR",10,"HH","ARG",5,"NH1",0.465,0 +"TYR",10,"HH","ARG",5,"NH2",0.657,0 +"GLU",11,"N","HIS",13,"C",0.707,-0.00839 +"GLU",11,"C","HIS",13,"O",0.652,-0.0116 +"GLU",11,"O","HIS",13,"C",0.865,-0.00215 +"GLU",11,"O","HIS",14,"C",0.975,-0.00105 +"GLU",11,"O","LYS",16,"C",1.01,-0.00085 +"GLU",11,"CD","HIS",13,"O",1.01,-0.000855 +"GLU",11,"CD","GLU",22,"OE2",1.01,-0.000829 +"VAL",12,"N","HIS",13,"C",0.657,-0.013 +"VAL",12,"N","HIS",14,"C",0.798,-0.00407 +"VAL",12,"C","HIS",13,"N",0.72,-0.00754 +"VAL",12,"C","HIS",13,"O",0.397,-0.17 +"VAL",12,"C","HIS",14,"N",0.519,-0.0505 +"VAL",12,"C","HIS",14,"O",0.594,-0.02 +"VAL",12,"C","GLN",15,"N",0.594,-0.0234 +"VAL",12,"C","LYS",16,"O",0.692,-0.00812 +"VAL",12,"O","HIS",13,"C",0.389,-0.183 +"VAL",12,"O","HIS",14,"N",0.438,-0.135 +"VAL",12,"O","HIS",14,"C",0.533,-0.0375 +"VAL",12,"O","LYS",16,"C",0.783,-0.00389 +"VAL",12,"CB","HIS",13,"O",0.56,-0.0318 +"VAL",12,"CB","HIS",14,"N",0.69,-0.011 +"VAL",12,"HN","HIS",13,"O",0.466,-0.00242 +"VAL",12,"HN","HIS",13,"ND1",0.646,-0.000466 +"VAL",12,"HN","HIS",14,"N",0.657,-0.000424 +"HIS",13,"N","HIS",13,"C",0.526,-0.0471 +"HIS",13,"N","HIS",13,"O",0.455,-0.111 +"HIS",13,"N","HIS",14,"C",0.514,-0.0535 +"HIS",13,"N","GLN",15,"C",0.633,-0.0162 +"HIS",13,"N","GLN",15,"CD",0.822,-0.00343 +"HIS",13,"N","GLN",15,"HN",0.553,-0.00119 +"HIS",13,"N","LYS",16,"C",0.699,-0.00899 +"HIS",13,"CA","GLN",15,"N",0.44,-0.134 +"HIS",13,"CA","GLN",15,"CA",0.43,-0.131 +"HIS",13,"C","HIS",13,"N",0.817,-0.00355 +"HIS",13,"C","HIS",13,"O",0.612,-0.0168 +"HIS",13,"C","HIS",14,"N",0.593,-0.0236 +"HIS",13,"C","HIS",14,"O",0.454,-0.0908 +"HIS",13,"C","GLN",15,"N",0.482,-0.0751 +"HIS",13,"C","GLN",15,"O",0.681,-0.00896 +"HIS",13,"C","GLN",15,"OE1",0.7,-0.0076 +"HIS",13,"C","GLN",15,"NE2",0.727,-0.00712 +"HIS",13,"C","LYS",16,"N",0.56,-0.0329 +"HIS",13,"C","LYS",16,"O",0.512,-0.0472 +"HIS",13,"C","LEU",17,"N",0.724,-0.00731 +"HIS",13,"O","HIS",13,"C",0.745,-0.00522 +"HIS",13,"O","HIS",14,"C",0.59,-0.0208 +"HIS",13,"O","GLN",15,"C",0.688,-0.00844 +"HIS",13,"O","GLN",15,"CD",0.736,-0.00562 +"HIS",13,"O","LYS",16,"C",0.697,-0.00779 +"HIS",13,"CB","GLN",15,"CA",0.45,-0.108 +"HIS",13,"CB","LYS",16,"C",0.466,-0.0804 +"HIS",13,"CB","LYS",16,"O",0.361,-0.245 +"HIS",13,"CG","LYS",16,"O",0.444,-0.101 +"HIS",13,"ND1","HIS",13,"C",0.646,-0.0144 +"HIS",13,"ND1","HIS",14,"C",0.732,-0.00685 +"HIS",13,"ND1","LYS",16,"C",0.572,-0.0292 +"HIS",13,"CD2","LYS",16,"C",0.66,-0.0103 +"HIS",13,"HN","HIS",13,"O",0.551,-0.00089 +"HIS",13,"HN","HIS",14,"O",0.574,-0.000697 +"HIS",13,"HA","HIS",14,"O",0.361,-0.0554 +"HIS",13,"HB1","LYS",16,"O",0.299,-0.0815 +"HIS",13,"HD1","LYS",16,"O",0.459,-0.00265 +"HIS",14,"N","HIS",13,"C",0.651,-0.0137 +"HIS",14,"N","HIS",14,"C",0.413,-0.155 +"HIS",14,"N","HIS",14,"O",0.374,-0.271 +"HIS",14,"N","GLN",15,"N",0.414,-0.198 +"HIS",14,"N","GLN",15,"CA",0.38,-0.219 +"HIS",14,"N","GLN",15,"C",0.508,-0.0571 +"HIS",14,"N","GLN",15,"CB",0.408,-0.183 +"HIS",14,"N","GLN",15,"CG",0.394,-0.204 +"HIS",14,"N","GLN",15,"CD",0.539,-0.0408 +"HIS",14,"N","GLN",15,"HN",0.483,-0.00267 +"HIS",14,"N","GLN",15,"HA",0.293,-0.0409 +"HIS",14,"N","GLN",15,"1HE2",0.582,-0.000871 +"HIS",14,"N","LYS",16,"C",0.591,-0.0241 +"HIS",14,"N","LYS",16,"HN",0.443,-0.00443 +"HIS",14,"CA","HIS",14,"O",0.431,-0.133 +"HIS",14,"CA","GLN",15,"CB",0.451,-0.106 +"HIS",14,"CA","GLN",15,"CG",0.409,-0.157 +"HIS",14,"C","HIS",13,"O",0.888,-0.00184 +"HIS",14,"C","HIS",14,"N",0.808,-0.0038 +"HIS",14,"C","HIS",14,"O",0.559,-0.0286 +"HIS",14,"C","GLN",15,"N",0.599,-0.0223 +"HIS",14,"C","GLN",15,"O",0.751,-0.00501 +"HIS",14,"C","GLN",15,"CG",0.401,-0.147 +"HIS",14,"C","GLN",15,"OE1",0.598,-0.0192 +"HIS",14,"C","GLN",15,"NE2",0.54,-0.0407 +"HIS",14,"C","LYS",16,"N",0.618,-0.0185 +"HIS",14,"C","LYS",16,"O",0.543,-0.0337 +"HIS",14,"C","LEU",17,"N",0.693,-0.00949 +"HIS",14,"C","LEU",17,"O",0.935,-0.00135 +"HIS",14,"O","HIS",14,"C",0.712,-0.00685 +"HIS",14,"O","GLN",15,"CD",0.568,-0.026 +"HIS",14,"O","GLN",15,"1HE2",0.509,-0.00142 +"HIS",14,"O","GLN",15,"2HE2",0.65,-0.000331 +"HIS",14,"O","LYS",16,"C",0.726,-0.00611 +"HIS",14,"CB","HIS",14,"C",0.453,-0.0923 +"HIS",14,"CB","GLN",15,"CD",0.495,-0.0591 +"HIS",14,"CG","GLN",15,"NE2",0.626,-0.0173 +"HIS",14,"ND1","HIS",14,"C",0.581,-0.0265 +"HIS",14,"ND1","GLN",15,"CD",0.746,-0.00613 +"HIS",14,"CD2","HIS",14,"C",0.595,-0.0188 +"HIS",14,"CD2","GLN",15,"CD",0.662,-0.0101 +"HIS",14,"HN","HIS",14,"N",0.503,-0.00208 +"HIS",14,"HN","HIS",14,"O",0.306,-0.0278 +"HIS",14,"HN","GLN",15,"N",0.319,-0.0294 +"HIS",14,"HN","GLN",15,"O",0.524,-0.0012 +"HIS",14,"HN","GLN",15,"OE1",0.542,-0.000981 +"HIS",14,"HN","GLN",15,"NE2",0.563,-0.00106 +"HIS",14,"HN","LYS",16,"N",0.437,-0.00479 +"HIS",14,"HN","LYS",16,"O",0.473,-0.00222 +"HIS",14,"HB1","HIS",14,"O",0.259,0.359 +"GLN",15,"N","HIS",14,"C",0.637,-0.0156 +"GLN",15,"N","GLN",15,"C",0.582,-0.0263 +"GLN",15,"N","GLN",15,"CG",0.372,-0.221 +"GLN",15,"N","GLN",15,"CD",0.465,-0.0908 +"GLN",15,"N","GLN",15,"1HE2",0.489,-0.00247 +"GLN",15,"N","GLN",15,"2HE2",0.591,-0.000797 +"GLN",15,"N","LYS",16,"C",0.512,-0.0544 +"GLN",15,"N","LYS",16,"O",0.424,-0.159 +"GLN",15,"N","LYS",16,"HN",0.45,-0.00405 +"GLN",15,"CA","GLN",15,"CG",0.425,-0.137 +"GLN",15,"CA","LYS",16,"O",0.385,-0.213 +"GLN",15,"CA","LEU",17,"CB",0.441,-0.117 +"GLN",15,"CA","LEU",17,"CD1",0.45,-0.107 +"GLN",15,"C","GLN",15,"O",0.674,-0.00953 +"GLN",15,"C","GLN",15,"CG",0.437,-0.109 +"GLN",15,"C","GLN",15,"OE1",0.489,-0.0612 +"GLN",15,"C","GLN",15,"NE2",0.549,-0.0368 +"GLN",15,"C","LYS",16,"N",0.464,-0.0916 +"GLN",15,"C","LYS",16,"O",0.286,1.45 +"GLN",15,"C","LEU",17,"O",0.624,-0.015 +"GLN",15,"C","LEU",17,"CB",0.373,-0.154 +"GLN",15,"C","LEU",17,"CD1",0.412,-0.137 +"GLN",15,"C","VAL",18,"N",0.599,-0.0222 +"GLN",15,"O","HIS",13,"C",0.804,-0.00333 +"GLN",15,"O","HIS",14,"C",0.645,-0.0123 +"GLN",15,"O","GLN",15,"CA",0.422,-0.146 +"GLN",15,"O","GLN",15,"C",0.436,-0.111 +"GLN",15,"O","GLN",15,"CB",0.45,-0.107 +"GLN",15,"O","GLN",15,"CG",0.357,-0.246 +"GLN",15,"O","GLN",15,"CD",0.402,-0.161 +"GLN",15,"O","GLN",15,"OE1",0.401,-0.184 +"GLN",15,"O","GLN",15,"HN",0.575,-0.00069 +"GLN",15,"O","GLN",15,"HA",0.342,-0.0701 +"GLN",15,"O","GLN",15,"HG1",0.253,0.604 +"GLN",15,"O","GLN",15,"1HE2",0.527,-0.00116 +"GLN",15,"O","GLN",15,"2HE2",0.555,-0.000855 +"GLN",15,"O","LYS",16,"CA",0.35,-0.242 +"GLN",15,"O","LYS",16,"C",0.286,1.45 +"GLN",15,"O","LYS",16,"HN",0.25,-0.0747 +"GLN",15,"O","LYS",16,"HA",0.421,-0.0248 +"GLN",15,"O","LEU",17,"C",0.515,-0.0458 +"GLN",15,"O","LEU",17,"CG",0.478,-0.0777 +"GLN",15,"O","LEU",17,"HN",0.394,-0.00655 +"GLN",15,"O","LEU",17,"HA",0.373,-0.047 +"GLN",15,"O","LEU",17,"HB1",0.278,0.0257 +"GLN",15,"O","VAL",18,"HN",0.571,-0.000716 +"GLN",15,"CB","GLN",15,"CG",0.405,-0.162 +"GLN",15,"CB","GLN",15,"CD",0.415,-0.133 +"GLN",15,"CB","GLN",15,"NE2",0.424,-0.159 +"GLN",15,"CB","LEU",17,"CG",0.407,-0.159 +"GLN",15,"CB","LEU",17,"CD2",0.385,-0.177 +"GLN",15,"CG","LEU",17,"CD2",0.413,-0.152 +"GLN",15,"CD","GLN",15,"OE1",0.662,-0.0106 +"GLN",15,"CD","GLN",15,"NE2",0.584,-0.0259 +"GLN",15,"CD","LYS",16,"N",0.824,-0.00337 +"GLN",15,"CD","LYS",16,"O",0.663,-0.0105 +"GLN",15,"CD","LEU",17,"N",0.663,-0.0123 +"GLN",15,"CD","LEU",17,"O",0.778,-0.00406 +"GLN",15,"CD","LEU",17,"CB",0.471,-0.0769 +"GLN",15,"CD","LEU",17,"CG",0.407,-0.141 +"GLN",15,"CD","LEU",17,"CD2",0.341,-0.0113 +"GLN",15,"CD","VAL",18,"N",0.727,-0.00712 +"GLN",15,"CD","VAL",18,"O",0.726,-0.0061 +"GLN",15,"CD","ILE",32,"O",0.892,-0.00178 +"GLN",15,"CD","GLY",33,"O",0.786,-0.00381 +"GLN",15,"CD","LEU",34,"O",0.871,-0.00206 +"GLN",15,"CD","LEU",34,"CD2",0.347,-0.0667 +"GLN",15,"OE1","GLN",15,"CD",0.686,-0.0086 +"GLN",15,"OE1","GLN",15,"1HE2",0.672,-0.000271 +"GLN",15,"OE1","GLN",15,"2HE2",0.686,-0.000239 +"GLN",15,"OE1","LYS",16,"C",0.695,-0.00794 +"GLN",15,"OE1","LEU",17,"C",0.671,-0.00974 +"GLN",15,"OE1","LEU",17,"CG",0.389,-0.205 +"GLN",15,"OE1","LEU",17,"CD2",0.363,-0.244 +"GLN",15,"OE1","VAL",18,"C",0.735,-0.00567 +"GLN",15,"OE1","VAL",18,"HN",0.622,-0.000432 +"GLN",15,"OE1","ILE",32,"C",0.808,-0.00324 +"GLN",15,"OE1","ILE",32,"CD1",0.387,-0.21 +"GLN",15,"OE1","GLY",33,"C",0.789,-0.00372 +"GLN",15,"OE1","LEU",34,"C",0.862,-0.0022 +"GLN",15,"OE1","LEU",34,"CG",0.508,-0.0559 +"GLN",15,"OE1","LEU",34,"CD2",0.376,-0.228 +"GLN",15,"NE2","GLN",15,"C",0.958,-0.00137 +"GLN",15,"NE2","GLN",15,"CD",0.643,-0.0148 +"GLN",15,"NE2","GLN",15,"1HE2",0.574,-0.000948 +"GLN",15,"NE2","GLN",15,"2HE2",0.584,-0.000854 +"GLN",15,"NE2","LYS",16,"C",0.782,-0.00462 +"GLN",15,"NE2","LEU",17,"C",0.742,-0.00633 +"GLN",15,"NE2","LEU",17,"CG",0.434,-0.142 +"GLN",15,"NE2","LEU",17,"3HD2",0.265,0.557 +"GLN",15,"NE2","VAL",18,"C",0.854,-0.00272 +"GLN",15,"NE2","VAL",18,"HN",0.737,-0.000213 +"GLN",15,"NE2","ILE",31,"C",1.04,-0.000842 +"GLN",15,"NE2","ILE",32,"C",0.792,-0.00427 +"GLN",15,"NE2","ILE",32,"CD1",0.462,-0.106 +"GLN",15,"NE2","GLY",33,"C",0.71,-0.00817 +"GLN",15,"NE2","LEU",34,"C",0.708,-0.0083 +"GLN",15,"NE2","LEU",34,"CG",0.373,-0.221 +"GLN",15,"NE2","LEU",34,"CD1",0.396,-0.202 +"GLN",15,"NE2","LEU",34,"HN",0.694,-0.000303 +"GLN",15,"NE2","LEU",34,"1HD2",0.265,0.557 +"GLN",15,"NE2","LEU",34,"2HD2",0.265,0.557 +"GLN",15,"NE2","MET",35,"C",1,-0.00103 +"GLN",15,"NE2","VAL",36,"HN",0.914,-5.83e-05 +"GLN",15,"HN","HIS",14,"O",0.561,-0.000796 +"GLN",15,"HN","GLN",15,"OE1",0.503,-0.00153 +"GLN",15,"HN","GLN",15,"NE2",0.522,-0.00168 +"GLN",15,"HN","LYS",16,"N",0.46,-0.00356 +"GLN",15,"HN","LYS",16,"O",0.348,-0.0136 +"GLN",15,"1HE2","GLN",15,"OE1",0.669,-0.000277 +"GLN",15,"1HE2","GLN",15,"NE2",0.536,-0.00144 +"GLN",15,"1HE2","LEU",17,"CD2",0.362,-0.0141 +"GLN",15,"1HE2","LEU",34,"CD2",0.284,-0.0485 +"GLN",15,"2HE2","GLN",15,"OE1",0.754,-0.000135 +"GLN",15,"2HE2","GLN",15,"NE2",0.659,-0.000416 +"GLN",15,"2HE2","LEU",17,"CD2",0.33,-0.0236 +"GLN",15,"2HE2","ILE",32,"O",0.748,-0.000142 +"GLN",15,"2HE2","GLY",33,"O",0.609,-0.000487 +"GLN",15,"2HE2","LEU",34,"N",0.572,-0.000973 +"GLN",15,"2HE2","LEU",34,"O",0.677,-0.000258 +"GLN",15,"2HE2","LEU",34,"CB",0.393,-0.00877 +"GLN",15,"2HE2","LEU",34,"CD1",0.327,-0.0246 +"GLN",15,"2HE2","LEU",34,"CD2",0.201,0.446 +"LYS",16,"N","GLN",15,"CD",0.593,-0.0237 +"LYS",16,"N","LYS",16,"HN",0.456,-0.00372 +"LYS",16,"N","LEU",17,"C",0.52,-0.0498 +"LYS",16,"N","LEU",17,"CB",0.39,-0.209 +"LYS",16,"N","LEU",17,"CG",0.443,-0.129 +"LYS",16,"N","LEU",17,"CD1",0.37,-0.221 +"LYS",16,"N","LEU",17,"HN",0.477,-0.00287 +"LYS",16,"N","LEU",17,"HA",0.315,-0.0826 +"LYS",16,"N","VAL",18,"C",0.662,-0.0124 +"LYS",16,"N","VAL",18,"HN",0.492,-0.00237 +"LYS",16,"CA","LYS",16,"C",0.361,-0.133 +"LYS",16,"CA","LEU",17,"CB",0.413,-0.152 +"LYS",16,"CA","LEU",17,"CD1",0.389,-0.176 +"LYS",16,"C","GLN",15,"O",0.946,-0.00125 +"LYS",16,"C","GLN",15,"OE1",0.784,-0.00387 +"LYS",16,"C","GLN",15,"NE2",0.878,-0.00231 +"LYS",16,"C","LYS",16,"N",0.722,-0.00743 +"LYS",16,"C","LYS",16,"O",0.447,-0.0981 +"LYS",16,"C","LEU",17,"N",0.483,-0.0748 +"LYS",16,"C","LEU",17,"CA",0.441,-0.104 +"LYS",16,"C","LEU",17,"O",0.659,-0.0109 +"LYS",16,"C","LEU",17,"CB",0.499,-0.0565 +"LYS",16,"C","LEU",17,"CD1",0.396,-0.151 +"LYS",16,"C","VAL",18,"N",0.511,-0.0548 +"LYS",16,"C","VAL",18,"O",0.426,-0.125 +"LYS",16,"C","PHE",19,"N",0.645,-0.0145 +"LYS",16,"C","PHE",19,"O",0.884,-0.00189 +"LYS",16,"C","PHE",20,"N",0.751,-0.00587 +"LYS",16,"C","PHE",20,"O",0.919,-0.00149 +"LYS",16,"C","ALA",21,"N",0.817,-0.00354 +"LYS",16,"O","GLN",15,"CD",0.805,-0.00329 +"LYS",16,"O","LYS",16,"C",0.558,-0.0288 +"LYS",16,"O","LEU",17,"CA",0.443,-0.117 +"LYS",16,"O","LEU",17,"C",0.539,-0.0353 +"LYS",16,"O","LEU",17,"CG",0.446,-0.112 +"LYS",16,"O","LEU",17,"HA",0.336,-0.0748 +"LYS",16,"O","VAL",18,"C",0.508,-0.0494 +"LYS",16,"O","VAL",18,"O",0.39,-0.21 +"LYS",16,"O","VAL",18,"CB",0.659,-0.0123 +"LYS",16,"O","VAL",18,"HN",0.412,-0.00504 +"LYS",16,"O","PHE",19,"C",0.76,-0.00467 +"LYS",16,"CB","LYS",16,"C",0.358,-0.124 +"LYS",16,"CB","LEU",17,"N",0.396,-0.202 +"LYS",16,"CB","LEU",17,"CA",0.437,-0.123 +"LYS",16,"CG","LYS",16,"C",0.381,-0.157 +"LYS",16,"CG","LYS",16,"O",0.339,-0.212 +"LYS",16,"CG","LYS",16,"CB",0.452,-0.105 +"LYS",16,"CG","LYS",16,"CG",0.422,-0.141 +"LYS",16,"CG","LEU",17,"N",0.405,-0.188 +"LYS",16,"CG","LEU",17,"CA",0.453,-0.104 +"LYS",16,"CD","LYS",16,"CD",0.42,-0.144 +"LYS",16,"CD","LYS",16,"CE",0.431,-0.13 +"LYS",16,"CE","LYS",16,"CD",0.4,-0.167 +"LYS",16,"CE","LYS",16,"CE",0.368,-0.166 +"LYS",16,"CE","LYS",16,"HZ2",0.272,-0.0575 +"LYS",16,"CE","LYS",16,"HZ3",0.251,-0.0673 +"LYS",16,"CE","ALA",21,"CB",0.404,-0.163 +"LYS",16,"NZ","LYS",16,"NZ",0.375,-0.27 +"LYS",16,"NZ","LYS",16,"HZ2",0.345,-0.0189 +"LYS",16,"NZ","LYS",16,"HZ3",0.307,-0.0354 +"LYS",16,"NZ","ALA",21,"CB",0.436,-0.139 +"LYS",16,"HN","LYS",16,"O",0.382,-0.00784 +"LYS",16,"HN","LEU",17,"N",0.465,-0.00332 +"LYS",16,"HA","LYS",16,"O",0.277,-0.0355 +"LYS",16,"HA","LEU",17,"N",0.262,0.379 +"LYS",16,"HA","VAL",18,"N",0.366,-0.059 +"LYS",16,"HB1","LYS",16,"O",0.252,0.619 +"LYS",16,"HE2","LYS",16,"NZ",0.234,0.557 +"LYS",16,"HZ1","LYS",16,"NZ",0.355,-0.0161 +"LYS",16,"HZ1","GLU",22,"OE2",0.699,-0.000213 +"LYS",16,"HZ2","LYS",16,"NZ",0.397,-0.00848 +"LYS",16,"HZ2","ALA",21,"O",0.528,-0.00114 +"LYS",16,"HZ2","ALA",21,"CB",0.375,-0.0114 +"LYS",16,"HZ2","GLU",22,"OE1",0.728,-0.000167 +"LYS",16,"HZ2","GLU",22,"OE2",0.602,-0.000525 +"LYS",16,"HZ3","GLU",22,"OE2",0.725,-0.000171 +"LEU",17,"N","LYS",16,"C",0.592,-0.0238 +"LEU",17,"N","LEU",17,"C",0.619,-0.0184 +"LEU",17,"N","VAL",18,"C",0.56,-0.033 +"LEU",17,"N","VAL",18,"O",0.456,-0.11 +"LEU",17,"N","VAL",18,"HN",0.487,-0.00252 +"LEU",17,"C","LYS",16,"O",0.743,-0.00535 +"LEU",17,"C","VAL",18,"N",0.734,-0.00674 +"LEU",17,"C","VAL",18,"O",0.578,-0.0236 +"LEU",17,"C","PHE",20,"N",0.642,-0.0148 +"LEU",17,"C","PHE",20,"O",0.808,-0.00323 +"LEU",17,"C","ALA",21,"N",0.64,-0.0151 +"LEU",17,"C","ALA",21,"O",0.788,-0.00374 +"LEU",17,"C","GLU",22,"N",0.725,-0.00727 +"LEU",17,"C","GLU",22,"O",0.83,-0.00275 +"LEU",17,"C","GLU",22,"OE1",0.918,-0.00151 +"LEU",17,"C","GLU",22,"OE2",0.869,-0.00209 +"LEU",17,"O","LYS",16,"C",0.761,-0.00464 +"LEU",17,"O","LYS",16,"HZ2",0.488,-0.00183 +"LEU",17,"O","LYS",16,"HZ3",0.562,-0.000786 +"LEU",17,"O","LEU",17,"C",0.75,-0.00502 +"LEU",17,"O","VAL",18,"C",0.612,-0.0169 +"LEU",17,"O","VAL",18,"CB",0.657,-0.0125 +"LEU",17,"O","VAL",18,"HN",0.608,-0.000491 +"LEU",17,"O","PHE",19,"C",0.662,-0.0106 +"LEU",17,"O","PHE",20,"C",0.597,-0.0195 +"LEU",17,"O","PHE",20,"HN",0.483,-0.00195 +"LEU",17,"O","ALA",21,"C",0.608,-0.0175 +"LEU",17,"O","ALA",21,"CB",0.446,-0.112 +"LEU",17,"O","ALA",21,"HN",0.452,-0.00291 +"LEU",17,"O","GLU",22,"CD",0.76,-0.00464 +"LEU",17,"O","GLU",22,"HN",0.594,-0.000566 +"LEU",17,"CD2","PHE",19,"CE1",0.429,-0.117 +"LEU",17,"HN","LYS",16,"O",0.518,-0.00128 +"VAL",18,"N","ALA",21,"C",0.761,-0.00541 +"VAL",18,"N","GLU",22,"CD",0.796,-0.00415 +"VAL",18,"C","GLU",22,"OE1",0.883,-0.0019 +"VAL",18,"C","GLU",22,"OE2",0.848,-0.00241 +"VAL",18,"CB","GLU",22,"OE1",0.758,-0.00535 +"VAL",18,"CB","GLU",22,"OE2",0.672,-0.0109 +"VAL",18,"HN","GLU",22,"OE2",0.91,-4.4e-05 +"PHE",19,"N","GLU",22,"CD",0.811,-0.00371 +"PHE",19,"C","GLU",22,"O",0.812,-0.00314 +"PHE",19,"C","GLU",22,"OE1",0.912,-0.00157 +"PHE",19,"C","GLU",22,"OE2",0.958,-0.00117 +"PHE",19,"O","GLU",22,"CD",0.779,-0.00401 +"PHE",20,"C","GLU",22,"OE1",1.03,-0.000737 +"PHE",20,"CD2","PHE",20,"CE1",0.432,-0.101 +"PHE",20,"CE2","PHE",20,"CE1",0.396,-0.134 +"ALA",21,"C","GLU",22,"O",0.856,-0.00229 +"ALA",21,"C","GLU",22,"OE1",0.778,-0.00405 +"ALA",21,"C","GLU",22,"OE2",0.837,-0.00261 +"ALA",21,"O","GLU",22,"CD",0.782,-0.00393 +"GLU",22,"N","GLU",22,"CD",0.686,-0.01 +"GLU",22,"C","GLU",22,"O",0.507,-0.0502 +"GLU",22,"C","GLU",22,"OE1",0.54,-0.0347 +"GLU",22,"C","GLU",22,"OE2",0.681,-0.00891 +"GLU",22,"C","ASP",23,"N",0.603,-0.0214 +"GLU",22,"C","ASP",23,"O",0.503,-0.0522 +"GLU",22,"C","VAL",24,"N",0.692,-0.00951 +"GLU",22,"O","PHE",20,"C",0.825,-0.00285 +"GLU",22,"O","ALA",21,"C",0.701,-0.00751 +"GLU",22,"O","GLU",22,"C",0.418,-0.136 +"GLU",22,"O","GLU",22,"O",0.387,-0.219 +"GLU",22,"O","GLU",22,"CD",0.502,-0.0528 +"GLU",22,"O","GLU",22,"HN",0.554,-0.000863 +"GLU",22,"O","ASP",23,"C",0.506,-0.0506 +"GLU",22,"O","ASP",23,"O",0.42,-0.146 +"GLU",22,"O","ASP",23,"CG",0.816,-0.00305 +"GLU",22,"O","ASP",23,"HN",0.538,-0.00102 +"GLU",22,"O","VAL",24,"CB",0.679,-0.0103 +"GLU",22,"O","VAL",24,"HN",0.678,-0.000256 +"GLU",22,"CD","ALA",21,"O",0.752,-0.00496 +"GLU",22,"CD","GLU",22,"N",0.668,-0.0117 +"GLU",22,"CD","GLU",22,"O",0.66,-0.0108 +"GLU",22,"CD","GLU",22,"CB",0.428,-0.119 +"GLU",22,"CD","GLU",22,"CD",0.37,-0.133 +"GLU",22,"CD","GLU",22,"OE1",0.41,-0.149 +"GLU",22,"CD","ASP",23,"N",0.707,-0.0084 +"GLU",22,"CD","ASP",23,"O",0.762,-0.00459 +"GLU",22,"OE1","PHE",20,"C",0.853,-0.00234 +"GLU",22,"OE1","ALA",21,"C",0.632,-0.014 +"GLU",22,"OE1","ALA",21,"HN",0.681,-0.000249 +"GLU",22,"OE1","GLU",22,"CA",0.451,-0.106 +"GLU",22,"OE1","GLU",22,"C",0.516,-0.045 +"GLU",22,"OE1","GLU",22,"CB",0.309,0.221 +"GLU",22,"OE1","GLU",22,"CD",0.305,0.303 +"GLU",22,"OE1","GLU",22,"OE1",0.342,-0.331 +"GLU",22,"OE1","GLU",22,"HN",0.567,-0.000751 +"GLU",22,"OE1","ASP",23,"C",0.735,-0.00568 +"GLU",22,"OE1","ASP",23,"CG",0.961,-0.00115 +"GLU",22,"OE1","ASP",23,"HN",0.609,-0.000487 +"GLU",22,"OE1","VAL",24,"HN",0.91,-4.39e-05 +"GLU",22,"OE2","PHE",20,"C",1.02,-0.000804 +"GLU",22,"OE2","ALA",21,"C",0.776,-0.00411 +"GLU",22,"OE2","GLU",22,"C",0.722,-0.00632 +"GLU",22,"OE2","GLU",22,"CG",0.403,-0.179 +"GLU",22,"OE2","GLU",22,"CD",0.413,-0.144 +"GLU",22,"OE2","GLU",22,"OE2",0.407,-0.172 +"GLU",22,"OE2","GLU",22,"HN",0.749,-0.000142 +"GLU",22,"OE2","ASP",23,"C",0.946,-0.00126 +"GLU",22,"HN","GLU",22,"OE1",0.696,-0.000219 +"ASP",23,"N","GLU",22,"C",0.619,-0.0184 +"ASP",23,"N","GLU",22,"CD",0.704,-0.0086 +"ASP",23,"N","ASP",23,"C",0.615,-0.0192 +"ASP",23,"N","ASP",23,"CG",0.957,-0.00138 +"ASP",23,"C","GLU",22,"O",0.769,-0.00435 +"ASP",23,"C","GLU",22,"OE1",0.872,-0.00205 +"ASP",23,"C","ASP",23,"O",0.625,-0.0149 +"ASP",23,"O","GLU",22,"CD",0.937,-0.00133 +"ASP",23,"CG","GLU",22,"O",0.66,-0.0108 +"ASP",23,"CG","GLU",22,"OE1",0.822,-0.00291 +"ASP",23,"CG","GLU",22,"OE2",1.02,-0.000778 +"ASP",23,"CG","ASP",23,"N",0.691,-0.0096 +"ASP",23,"CG","ASP",23,"OD1",0.923,-0.00145 +"ASP",23,"CG","ASP",23,"OD2",0.874,-0.00202 +"ASP",23,"CG","VAL",24,"N",0.531,-0.0445 +"ASP",23,"CG","VAL",24,"O",0.684,-0.00871 +"ASP",23,"CG","GLY",25,"N",0.557,-0.0338 +"ASP",23,"CG","GLY",25,"O",0.844,-0.00248 +"ASP",23,"CG","SER",26,"N",0.716,-0.00783 +"ASP",23,"CG","SER",26,"O",0.683,-0.00877 +"ASP",23,"CG","SER",26,"OG",0.984,-0.0011 +"ASP",23,"CG","ASN",27,"N",0.867,-0.00248 +"ASP",23,"CG","LYS",28,"O",0.972,-0.00107 +"ASP",23,"OD1","GLU",22,"C",0.707,-0.00714 +"ASP",23,"OD1","GLU",22,"CD",0.965,-0.00111 +"ASP",23,"OD1","ASP",23,"C",0.51,-0.0484 +"ASP",23,"OD1","ASP",23,"CG",0.841,-0.00254 +"ASP",23,"OD1","VAL",24,"CA",0.441,-0.119 +"ASP",23,"OD1","VAL",24,"C",0.521,-0.043 +"ASP",23,"OD1","VAL",24,"CB",0.495,-0.064 +"ASP",23,"OD1","VAL",24,"HN",0.592,-0.000581 +"ASP",23,"OD1","GLY",25,"C",0.661,-0.0107 +"ASP",23,"OD1","GLY",25,"HN",0.411,-0.00509 +"ASP",23,"OD1","SER",26,"C",0.655,-0.0113 +"ASP",23,"OD1","SER",26,"HN",0.539,-0.00101 +"ASP",23,"OD1","ASN",27,"C",0.846,-0.00246 +"ASP",23,"OD1","ASN",27,"CG",1.03,-0.000741 +"ASP",23,"OD1","LYS",28,"C",0.946,-0.00126 +"ASP",23,"OD2","GLU",22,"C",0.79,-0.0037 +"ASP",23,"OD2","GLU",22,"CD",0.986,-0.000982 +"ASP",23,"OD2","ASP",23,"C",0.572,-0.025 +"ASP",23,"OD2","ASP",23,"CG",0.889,-0.00183 +"ASP",23,"OD2","VAL",24,"C",0.605,-0.018 +"ASP",23,"OD2","VAL",24,"CB",0.651,-0.0132 +"ASP",23,"OD2","VAL",24,"HN",0.681,-0.00025 +"ASP",23,"OD2","GLY",25,"C",0.726,-0.00611 +"ASP",23,"OD2","GLY",25,"HN",0.503,-0.00154 +"ASP",23,"OD2","SER",26,"C",0.817,-0.00302 +"ASP",23,"OD2","SER",26,"HN",0.659,-0.000304 +"ASP",23,"OD2","ASN",27,"C",1.04,-0.000693 +"ASP",23,"HN","GLU",22,"OE1",0.72,-0.000178 +"ASP",23,"HN","ASP",23,"O",0.597,-0.000547 +"VAL",24,"C","SER",26,"O",0.75,-0.00502 +"VAL",24,"HN","ASP",23,"O",0.666,-0.000286 +"VAL",24,"HN","SER",26,"O",0.714,-0.000188 +"GLY",25,"C","SER",26,"N",0.764,-0.00528 +"GLY",25,"C","SER",26,"O",0.597,-0.0194 +"GLY",25,"C","SER",26,"OG",0.808,-0.00357 +"GLY",25,"C","LYS",28,"N",0.738,-0.0065 +"GLY",25,"C","LYS",28,"O",0.706,-0.0072 +"GLY",25,"O","GLY",25,"C",0.824,-0.00288 +"GLY",25,"O","SER",26,"C",0.637,-0.0133 +"GLY",25,"O","ASN",27,"C",0.726,-0.00611 +"GLY",25,"O","LYS",28,"C",0.666,-0.0102 +"SER",26,"N","LYS",28,"C",0.841,-0.00299 +"SER",26,"C","LYS",28,"O",0.751,-0.00499 +"SER",26,"O","LYS",28,"C",0.869,-0.00209 +"ASN",27,"N","LYS",28,"C",0.709,-0.00827 +"ASN",27,"C","SER",26,"O",0.755,-0.00486 +"ASN",27,"C","ASN",27,"O",0.796,-0.00354 +"ASN",27,"C","LYS",28,"N",0.679,-0.0107 +"ASN",27,"C","LYS",28,"O",0.483,-0.0653 +"ASN",27,"C","GLY",29,"N",0.603,-0.0215 +"ASN",27,"O","ASN",27,"C",0.754,-0.00489 +"ASN",27,"O","LYS",28,"C",0.499,-0.0547 +"ASN",27,"O","LYS",28,"O",0.436,-0.12 +"ASN",27,"O","GLY",29,"C",0.713,-0.0068 +"ASN",27,"CG","GLU",22,"O",0.813,-0.00312 +"ASN",27,"CG","ASP",23,"O",0.797,-0.0035 +"ASN",27,"CG","SER",26,"N",0.781,-0.00464 +"ASN",27,"CG","SER",26,"O",0.532,-0.0381 +"ASN",27,"CG","SER",26,"OG",0.903,-0.00184 +"ASN",27,"CG","ASN",27,"N",0.724,-0.0073 +"ASN",27,"CG","ASN",27,"O",0.702,-0.0075 +"ASN",27,"CG","LYS",28,"N",0.626,-0.0172 +"ASN",27,"CG","LYS",28,"O",0.495,-0.0572 +"ASN",27,"CG","GLY",29,"N",0.708,-0.00836 +"ASN",27,"OD1","SER",26,"C",0.758,-0.00472 +"ASN",27,"OD1","ASN",27,"C",0.774,-0.00417 +"ASN",27,"OD1","LYS",28,"C",0.697,-0.00782 +"ASN",27,"ND2","PHE",19,"C",1.03,-0.000863 +"ASN",27,"ND2","PHE",20,"HE1",0.482,-0.0156 +"ASN",27,"ND2","GLU",22,"C",0.878,-0.0023 +"ASN",27,"ND2","ASP",23,"C",0.755,-0.00571 +"ASN",27,"ND2","ASP",23,"CG",1.05,-0.000793 +"ASN",27,"ND2","VAL",24,"C",0.692,-0.00954 +"ASN",27,"ND2","VAL",24,"CB",0.562,-0.0363 +"ASN",27,"ND2","VAL",24,"HN",0.772,-0.000161 +"ASN",27,"ND2","GLY",25,"C",0.752,-0.00581 +"ASN",27,"ND2","GLY",25,"HN",0.57,-0.000992 +"ASN",27,"ND2","SER",26,"C",0.543,-0.0393 +"ASN",27,"ND2","SER",26,"O",0.42,-0.168 +"ASN",27,"ND2","SER",26,"HN",0.566,-0.00104 +"ASN",27,"ND2","SER",26,"HG",0.838,0 +"ASN",27,"ND2","ASN",27,"C",0.61,-0.0201 +"ASN",27,"ND2","ASN",27,"CG",0.913,-0.00183 +"ASN",27,"ND2","LYS",28,"C",0.6,-0.0221 +"ASN",27,"ND2","LYS",28,"HN",0.566,-0.00103 +"ASN",27,"ND2","GLY",29,"C",0.9,-0.002 +"ASN",27,"ND2","ALA",30,"C",1.04,-0.000838 +"ASN",27,"1HD2","SER",26,"N",0.591,-0.000798 +"ASN",27,"1HD2","SER",26,"O",0.343,-0.0147 +"ASN",27,"1HD2","SER",26,"OG",0.706,-0.000236 +"ASN",27,"1HD2","ASN",27,"N",0.549,-0.00124 +"ASN",27,"1HD2","ASN",27,"O",0.594,-0.000566 +"ASN",27,"1HD2","LYS",28,"N",0.492,-0.00237 +"ASN",27,"1HD2","LYS",28,"O",0.456,-0.00276 +"ASN",27,"2HD2","ASP",23,"O",0.634,-0.000384 +"ASN",27,"2HD2","SER",26,"N",0.637,-0.000511 +"ASN",27,"2HD2","SER",26,"O",0.438,-0.00349 +"ASN",27,"2HD2","LYS",28,"O",0.585,-0.000621 +"LYS",28,"N","LYS",28,"C",0.592,-0.0238 +"LYS",28,"C","SER",26,"O",1.02,-0.000784 +"LYS",28,"C","LYS",28,"O",0.745,-0.00523 +"LYS",28,"C","GLY",29,"N",0.779,-0.00473 +"LYS",28,"C","ILE",41,"O",0.981,-0.00101 +"LYS",28,"O","LYS",28,"C",0.803,-0.00336 +"LYS",28,"CD","LYS",28,"CB",0.45,-0.108 +"LYS",28,"CD","LYS",28,"CG",0.388,-0.176 +"LYS",28,"CE","LYS",28,"CG",0.441,-0.118 +"LYS",28,"NZ","LYS",28,"CB",0.449,-0.122 +"LYS",28,"HZ2","SER",26,"O",0.583,-0.000632 +"LYS",28,"HZ2","LYS",28,"O",0.602,-0.000524 +"LYS",28,"HZ3","SER",26,"O",0.552,-0.000881 +"LYS",28,"HZ3","SER",26,"OG",0.547,-0.00108 +"ALA",30,"C","LYS",28,"O",0.878,-0.00196 +"ALA",30,"O","LYS",28,"C",0.835,-0.00266 +"ILE",32,"O","PHE",19,"HE1",0.408,-0.0327 +"ILE",32,"O","ILE",31,"C",0.915,-0.00153 +"LEU",34,"C","GLN",15,"NE2",0.89,-0.00213 +"LEU",34,"C","LYS",16,"O",0.806,-0.00328 +"LEU",34,"O","GLN",15,"CD",0.851,-0.00237 +"LEU",34,"O","LYS",16,"C",0.893,-0.00177 +"MET",35,"C","GLN",15,"NE2",1,-0.00105 +"MET",35,"C","ILE",32,"O",0.931,-0.00138 +"MET",35,"C","GLY",33,"O",0.611,-0.0169 +"MET",35,"C","LEU",34,"N",0.693,-0.00945 +"MET",35,"C","LEU",34,"O",0.819,-0.00297 +"MET",35,"C","LEU",34,"CD2",0.394,-0.152 +"MET",35,"C","MET",35,"N",0.73,-0.00694 +"MET",35,"O","GLN",15,"CD",0.972,-0.00107 +"MET",35,"O","LYS",16,"C",0.981,-0.00101 +"MET",35,"O","ILE",32,"C",0.758,-0.00472 +"MET",35,"O","ILE",32,"CD1",0.371,-0.236 +"MET",35,"O","GLY",33,"C",0.655,-0.0113 +"MET",35,"O","LEU",34,"C",0.737,-0.00559 +"MET",35,"O","LEU",34,"CG",0.47,-0.0853 +"MET",35,"CB","LEU",34,"CD2",0.424,-0.123 +"VAL",36,"N","GLY",33,"C",0.642,-0.0149 +"VAL",36,"N","LEU",34,"C",0.673,-0.0113 +"VAL",36,"N","LEU",34,"CD2",0.438,-0.136 +"VAL",36,"C","GLY",33,"O",0.497,-0.056 +"VAL",36,"C","LEU",34,"O",0.721,-0.00639 +"VAL",36,"C","MET",35,"N",0.552,-0.0358 +"VAL",36,"C","MET",35,"O",0.683,-0.00882 +"VAL",36,"C","VAL",36,"N",0.625,-0.0173 +"VAL",36,"C","VAL",36,"O",0.587,-0.0216 +"VAL",36,"O","GLY",33,"C",0.698,-0.00773 +"VAL",36,"O","LEU",34,"C",0.646,-0.0122 +"VAL",36,"O","MET",35,"C",0.656,-0.0112 +"VAL",36,"O","MET",35,"HN",0.494,-0.00172 +"VAL",36,"CB","GLY",33,"O",0.549,-0.0357 +"VAL",36,"HN","GLY",33,"O",0.606,-0.000501 +"GLY",37,"N","GLY",33,"C",0.537,-0.0419 +"GLY",37,"N","GLY",33,"O",0.433,-0.145 +"GLY",37,"N","LEU",34,"C",0.539,-0.0408 +"GLY",37,"N","LEU",34,"HA",0.379,-0.0508 +"GLY",37,"N","MET",35,"C",0.53,-0.0447 +"GLY",37,"N","MET",35,"HN",0.388,-0.00972 +"GLY",37,"N","VAL",36,"C",0.558,-0.0336 +"GLY",37,"N","VAL",36,"O",0.454,-0.113 +"GLY",37,"N","VAL",36,"HN",0.505,-0.00205 +"GLY",37,"CA","GLY",33,"O",0.444,-0.115 +"GLY",37,"CA","MET",35,"N",0.402,-0.193 +"GLY",37,"CA","MET",35,"CA",0.42,-0.143 +"GLY",37,"CA","MET",35,"C",0.398,-0.15 +"GLY",37,"CA","MET",35,"O",0.439,-0.121 +"GLY",37,"CA","MET",35,"HN",0.306,-0.0346 +"GLY",37,"CA","VAL",36,"N",0.387,-0.213 +"GLY",37,"CA","VAL",36,"CA",0.455,-0.103 +"GLY",37,"CA","VAL",36,"C",0.43,-0.116 +"GLY",37,"CA","VAL",36,"O",0.333,-0.179 +"GLY",37,"C","GLY",33,"O",0.501,-0.0533 +"GLY",37,"C","LEU",34,"N",0.629,-0.0167 +"GLY",37,"C","LEU",34,"O",0.694,-0.00803 +"GLY",37,"C","MET",35,"N",0.502,-0.0608 +"GLY",37,"C","MET",35,"O",0.45,-0.0948 +"GLY",37,"C","VAL",36,"N",0.408,-0.162 +"GLY",37,"C","VAL",36,"CA",0.433,-0.113 +"GLY",37,"C","VAL",36,"C",0.36,-0.115 +"GLY",37,"C","VAL",36,"O",0.286,1.45 +"GLY",37,"C","GLY",37,"N",0.458,-0.098 +"GLY",37,"C","GLY",37,"O",0.646,-0.0122 +"GLY",37,"C","GLY",38,"N",0.67,-0.0116 +"GLY",37,"C","GLY",38,"O",0.758,-0.00473 +"GLY",37,"O","GLY",33,"C",0.608,-0.0175 +"GLY",37,"O","LEU",34,"C",0.586,-0.0217 +"GLY",37,"O","MET",35,"C",0.389,-0.182 +"GLY",37,"O","MET",35,"O",0.389,-0.214 +"GLY",37,"O","MET",35,"HN",0.434,-0.0037 +"GLY",37,"O","VAL",36,"N",0.352,-0.305 +"GLY",37,"O","VAL",36,"CA",0.349,-0.241 +"GLY",37,"O","VAL",36,"C",0.286,1.45 +"GLY",37,"O","VAL",36,"CB",0.419,-0.152 +"GLY",37,"O","VAL",36,"CG1",0.456,-0.1 +"GLY",37,"O","VAL",36,"HN",0.402,-0.0058 +"GLY",37,"O","GLY",37,"N",0.337,-0.292 +"GLY",37,"O","GLY",37,"CA",0.38,-0.221 +"GLY",37,"O","GLY",37,"C",0.487,-0.0627 +"GLY",37,"O","GLY",37,"HN",0.428,-0.00399 +"GLY",37,"O","GLY",37,"HA1",0.325,-0.084 +"GLY",37,"O","GLY",38,"C",0.675,-0.00947 +"GLY",37,"O","GLY",38,"HN",0.544,-0.000959 +"GLY",37,"HN","GLY",33,"O",0.36,-0.0111 +"GLY",37,"HN","MET",35,"N",0.493,-0.00235 +"GLY",37,"HN","VAL",36,"N",0.503,-0.00209 +"GLY",37,"HN","VAL",36,"O",0.423,-0.00432 +"GLY",37,"HA2","MET",35,"N",0.307,-0.0764 +"GLY",37,"HA2","VAL",36,"N",0.306,-0.0739 +"GLY",37,"HA2","VAL",36,"O",0.315,-0.0904 +"GLY",38,"N","GLY",33,"C",0.644,-0.0146 +"GLY",38,"N","LEU",34,"C",0.684,-0.0102 +"GLY",38,"N","MET",35,"C",0.568,-0.0303 +"GLY",38,"N","VAL",36,"C",0.462,-0.0935 +"GLY",38,"N","VAL",36,"CB",0.578,-0.031 +"GLY",38,"N","VAL",36,"HN",0.559,-0.00112 +"GLY",38,"N","GLY",37,"C",0.656,-0.0131 +"GLY",38,"C","ILE",31,"O",0.839,-0.00258 +"GLY",38,"C","ILE",32,"O",0.917,-0.00151 +"GLY",38,"C","GLY",33,"N",0.7,-0.00891 +"GLY",38,"C","GLY",33,"O",0.502,-0.0529 +"GLY",38,"C","LEU",34,"O",0.883,-0.0019 +"GLY",38,"C","MET",35,"O",0.764,-0.0045 +"GLY",38,"C","VAL",36,"N",0.659,-0.0127 +"GLY",38,"C","GLY",37,"N",0.635,-0.0158 +"GLY",38,"C","GLY",37,"O",0.73,-0.00593 +"GLY",38,"C","GLY",38,"O",0.785,-0.00384 +"GLY",38,"C","VAL",39,"N",0.781,-0.00466 +"GLY",38,"O","ILE",31,"C",0.817,-0.00301 +"GLY",38,"O","ILE",32,"C",0.687,-0.00851 +"GLY",38,"O","GLY",33,"C",0.498,-0.0554 +"GLY",38,"O","GLY",33,"HN",0.492,-0.00175 +"GLY",38,"O","LEU",34,"C",0.683,-0.0088 +"GLY",38,"O","MET",35,"C",0.691,-0.0082 +"GLY",38,"O","VAL",36,"C",0.545,-0.0332 +"GLY",38,"O","VAL",36,"CB",0.546,-0.0371 +"GLY",38,"O","VAL",36,"HN",0.594,-0.000565 +"GLY",38,"O","GLY",37,"C",0.751,-0.00501 +"GLY",38,"O","GLY",38,"C",0.777,-0.00409 +"GLY",38,"HN","GLY",33,"O",0.543,-0.000974 +"GLY",38,"HN","VAL",36,"O",0.427,-0.00409 +"VAL",39,"N","GLY",33,"C",0.703,-0.00872 +"VAL",39,"N","VAL",36,"C",0.635,-0.0159 +"VAL",39,"N","GLY",37,"C",0.73,-0.00696 +"VAL",39,"N","GLY",38,"C",0.761,-0.00542 +"VAL",39,"CB","GLY",29,"O",0.641,-0.0144 +"VAL",39,"CB","ILE",31,"O",0.601,-0.0211 +"VAL",39,"CB","GLY",33,"O",0.592,-0.0231 +"VAL",39,"HN","GLY",33,"O",0.688,-0.000236 +"VAL",39,"HN","VAL",36,"O",0.563,-0.000778 +"VAL",39,"HN","GLY",37,"O",0.709,-0.000196 +"VAL",40,"N","GLY",38,"C",0.77,-0.00506 +"VAL",40,"N","VAL",39,"C",0.641,-0.015 +"VAL",40,"N","VAL",39,"HN",0.663,-0.000401 +"VAL",40,"C","GLY",29,"O",0.661,-0.0107 +"VAL",40,"C","VAL",39,"O",0.606,-0.0178 +"VAL",40,"C","VAL",40,"N",0.636,-0.0156 +"VAL",40,"C","ILE",41,"N",0.604,-0.0213 +"VAL",40,"C","ILE",41,"O",0.627,-0.0146 +"VAL",40,"O","LYS",28,"C",0.689,-0.00838 +"VAL",40,"O","GLY",29,"C",0.593,-0.0202 +"VAL",40,"O","VAL",39,"C",0.599,-0.0192 +"VAL",40,"O","VAL",40,"C",0.545,-0.0331 +"VAL",40,"O","VAL",40,"CB",0.577,-0.0268 +"VAL",40,"O","VAL",40,"HN",0.626,-0.000414 +"VAL",40,"O","ILE",41,"C",0.644,-0.0125 +"VAL",40,"O","ILE",41,"HN",0.451,-0.00293 +"VAL",40,"CB","VAL",39,"O",0.465,-0.0904 +"VAL",40,"CB","VAL",40,"N",0.57,-0.0334 +"VAL",40,"CB","VAL",40,"CG2",0.444,-0.114 +"VAL",40,"HN","GLY",29,"O",0.674,-0.000266 +"VAL",40,"HN","ILE",31,"O",0.752,-0.000138 +"VAL",40,"HN","VAL",39,"N",0.63,-0.000544 +"VAL",40,"HN","VAL",39,"O",0.49,-0.00179 +"VAL",40,"HN","VAL",40,"N",0.577,-0.000923 +"VAL",40,"HN","ILE",41,"N",0.665,-0.000391 +"VAL",40,"HN","ILE",41,"O",0.762,-0.000128 +"ILE",41,"N","LYS",28,"C",0.712,-0.00807 +"ILE",41,"N","GLY",29,"C",0.722,-0.00743 +"ILE",41,"N","ILE",41,"C",0.743,-0.00627 +"ILE",41,"N","ILE",41,"HN",0.571,-0.000984 +"ILE",41,"C","LYS",28,"O",0.688,-0.0084 +"ILE",41,"C","GLY",29,"N",0.603,-0.0215 +"ILE",41,"C","GLY",29,"O",0.791,-0.00367 +"ILE",41,"C","ILE",41,"N",0.743,-0.00626 +"ILE",41,"C","ILE",41,"O",0.635,-0.0135 +"ILE",41,"C","ALA",42,"OXT",0.866,-0.00214 +"ILE",41,"O","ASN",27,"C",0.83,-0.00275 +"ILE",41,"O","LYS",28,"C",0.555,-0.0298 +"ILE",41,"O","LYS",28,"HE1",0.354,-0.0375 +"ILE",41,"O","LYS",28,"HZ1",0.566,-0.000758 +"ILE",41,"O","LYS",28,"HZ2",0.603,-0.000518 +"ILE",41,"O","LYS",28,"HZ3",0.622,-0.000429 +"ILE",41,"O","GLY",29,"C",0.726,-0.00613 +"ILE",41,"O","GLY",29,"HN",0.526,-0.00117 +"ILE",41,"O","ILE",41,"C",0.72,-0.00643 +"ILE",41,"O","ILE",41,"HN",0.655,-0.000315 +"ILE",41,"O","ALA",42,"C",0.837,-0.00262 +"ILE",41,"HA","ILE",41,"O",0.506,-0.00871 +"ALA",42,"N","LYS",28,"C",0.77,-0.00504 +"ALA",42,"C","ILE",41,"O",0.694,-0.00802 +"ALA",42,"O","LYS",28,"C",0.933,-0.00137 +"ALA",42,"O","ILE",41,"C",0.806,-0.00327 +"ALA",42,"OXT","LYS",28,"C",0.808,-0.00322 +"ALA",42,"OXT","LYS",28,"HE1",0.371,-0.0292 +"ALA",42,"OXT","LYS",28,"HZ1",0.538,-0.00102 +"ALA",42,"OXT","LYS",28,"HZ3",0.602,-0.000525 +"ALA",42,"OXT","ILE",41,"C",0.8,-0.00343 +"Input Number 2" +"ASP",1,"N","ASP",1,"C",0.702,-0.00876 +"ASP",1,"N","ASP",1,"CG",1.04,-0.000835 +"ASP",1,"N","ALA",2,"C",0.838,-0.00305 +"ASP",1,"CG","ASP",1,"N",0.846,-0.00288 +"ASP",1,"CG","ASP",1,"O",0.582,-0.0227 +"ASP",1,"CG","ALA",2,"N",0.639,-0.0153 +"ASP",1,"CG","ALA",2,"O",0.758,-0.00474 +"ASP",1,"CG","ALA",2,"CB",0.473,-0.0748 +"ASP",1,"CG","GLU",3,"N",0.703,-0.00872 +"ASP",1,"CG","GLU",3,"O",0.744,-0.0053 +"ASP",1,"CG","GLU",3,"OE1",0.981,-0.00101 +"ASP",1,"CG","GLU",3,"OE2",1,-0.000891 +"ASP",1,"OD1","ASP",1,"C",0.658,-0.0109 +"ASP",1,"OD1","ASP",1,"CG",1.04,-0.000711 +"ASP",1,"OD1","ALA",2,"C",0.715,-0.0067 +"ASP",1,"OD1","GLU",3,"C",0.895,-0.00175 +"ASP",1,"OD1","GLU",3,"CD",1.04,-0.000732 +"ASP",1,"OD2","ASP",1,"C",0.604,-0.0182 +"ASP",1,"OD2","ASP",1,"CG",0.974,-0.00105 +"ASP",1,"OD2","ALA",2,"C",0.569,-0.0258 +"ASP",1,"OD2","ALA",2,"HN",0.639,-0.000365 +"ASP",1,"OD2","ALA",2,"HA",0.421,-0.0236 +"ASP",1,"OD2","ALA",2,"HB2",0.278,0.0183 +"ASP",1,"OD2","GLU",3,"C",0.692,-0.00817 +"ASP",1,"OD2","GLU",3,"CD",0.883,-0.0019 +"ASP",1,"OD2","GLU",3,"HN",0.537,-0.00103 +"ASP",1,"OD2","PHE",4,"C",1.01,-0.000833 +"GLU",3,"CD","GLU",3,"O",0.936,-0.00134 +"GLU",3,"CD","ARG",5,"NH1",0.923,-0.00171 +"GLU",3,"CD","ARG",5,"NH2",1.05,-8e-04 +"GLU",3,"OE2","GLU",3,"C",0.964,-0.00113 +"GLU",3,"OE2","ARG",5,"CZ",0.918,-0.0015 +"GLU",3,"OE2","ARG",5,"1HH1",0.814,-8.57e-05 +"GLU",3,"OE2","ARG",5,"2HH1",0.717,-0.000184 +"GLU",3,"OE2","ARG",5,"2HH2",0.858,-6.25e-05 +"PHE",4,"C","GLU",3,"O",0.859,-0.00224 +"ARG",5,"C","GLU",3,"O",0.887,-0.00185 +"ARG",5,"C","ARG",5,"NH1",0.842,-0.00297 +"ARG",5,"C","ARG",5,"NH2",1.03,-0.000871 +"ARG",5,"NE","GLU",3,"O",0.521,-0.0527 +"ARG",5,"NE","GLU",3,"OE1",0.856,-0.00279 +"ARG",5,"NE","ARG",5,"NH1",0.648,-0.0173 +"ARG",5,"NE","ARG",5,"NH2",0.803,-0.00485 +"ARG",5,"CZ","ASP",1,"O",0.806,-0.00327 +"ARG",5,"CZ","ALA",2,"O",0.861,-0.00222 +"ARG",5,"CZ","GLU",3,"N",0.681,-0.0105 +"ARG",5,"CZ","GLU",3,"O",0.557,-0.0292 +"ARG",5,"CZ","GLU",3,"OE1",0.858,-0.00226 +"ARG",5,"CZ","GLU",3,"OE2",0.989,-0.000964 +"ARG",5,"CZ","ARG",5,"NH1",0.74,-0.00642 +"ARG",5,"CZ","ARG",5,"NH2",0.879,-0.00229 +"ARG",5,"NH1","ALA",2,"C",0.806,-0.00384 +"ARG",5,"NH1","GLU",3,"C",0.755,-0.00568 +"ARG",5,"NH1","GLU",3,"CD",1.01,-0.000972 +"ARG",5,"NH1","GLU",3,"HN",0.666,-0.000389 +"ARG",5,"NH1","ARG",5,"CZ",0.967,-0.00129 +"ARG",5,"NH2","ASP",1,"C",0.714,-0.00789 +"ARG",5,"NH2","ASP",1,"CG",0.974,-0.00124 +"ARG",5,"NH2","ALA",2,"C",0.668,-0.0118 +"ARG",5,"NH2","GLU",3,"C",0.663,-0.0123 +"ARG",5,"NH2","GLU",3,"CD",0.832,-0.00319 +"ARG",5,"NH2","GLU",3,"HN",0.532,-0.00149 +"ARG",5,"NH2","ARG",5,"CZ",0.825,-0.00336 +"ARG",5,"NH2","ARG",5,"1HH1",0.741,-0.000206 +"ARG",5,"NH2","ARG",5,"2HH1",0.672,-0.000368 +"ARG",5,"NH2","ARG",5,"2HH2",0.792,-0.000137 +"ARG",5,"1HH1","GLU",3,"O",0.668,-0.000282 +"ARG",5,"2HH1","GLU",3,"O",0.687,-0.000237 +"ARG",5,"1HH2","GLU",3,"N",0.587,-0.000827 +"ARG",5,"1HH2","GLU",3,"O",0.52,-0.00125 +"ARG",5,"1HH2","GLU",3,"OE1",0.691,-0.000228 +"ARG",5,"1HH2","GLU",3,"OE2",0.838,-7.19e-05 +"ARG",5,"1HH2","ARG",5,"NH1",0.657,-0.000423 +"ARG",5,"1HH2","ARG",5,"NH2",0.753,-0.000186 +"ARG",5,"2HH2","ASP",1,"O",0.637,-0.000374 +"ARG",5,"2HH2","GLU",3,"O",0.61,-0.000481 +"ARG",5,"2HH2","GLU",3,"OE1",0.795,-9.88e-05 +"HIS",6,"C","ARG",5,"O",0.986,-0.000982 +"HIS",6,"C","ARG",5,"NH1",0.831,-0.0032 +"HIS",6,"C","ARG",5,"NH2",0.99,-0.00113 +"HIS",6,"O","ARG",5,"CZ",0.81,-0.00318 +"HIS",6,"O","ARG",5,"1HH1",0.684,-0.000244 +"HIS",6,"O","ARG",5,"2HH1",0.676,-0.000262 +"ASP",7,"CG","ARG",5,"NH1",0.971,-0.00127 +"ASP",7,"CG","ARG",5,"NH2",1.04,-0.000827 +"ASP",7,"OD2","ARG",5,"CZ",0.983,-0.000999 +"TYR",10,"C","HIS",13,"O",0.783,-0.00391 +"TYR",10,"C","HIS",13,"ND1",0.763,-0.00533 +"TYR",10,"O","HIS",13,"C",0.815,-0.00308 +"TYR",10,"O","LYS",16,"C",0.973,-0.00106 +"TYR",10,"OH","PHE",4,"C",0.72,-0.00707 +"TYR",10,"OH","PHE",4,"CE1",0.434,-0.123 +"TYR",10,"OH","PHE",4,"HE1",0.364,-0.0627 +"TYR",10,"OH","ARG",5,"C",0.754,-0.00539 +"TYR",10,"OH","ARG",5,"CZ",0.729,-0.00662 +"TYR",10,"OH","ARG",5,"1HH1",0.55,-0.00105 +"TYR",10,"HH","ARG",5,"O",0.585,0 +"TYR",10,"HH","ARG",5,"NH1",0.543,0 +"GLU",11,"O","LYS",16,"C",1.03,-0.000757 +"VAL",12,"C","HIS",13,"O",0.584,-0.0221 +"VAL",12,"O","HIS",13,"C",0.62,-0.0155 +"VAL",12,"O","HIS",14,"C",0.776,-0.0041 +"HIS",13,"N","HIS",13,"C",0.682,-0.0104 +"HIS",13,"N","HIS",14,"C",0.737,-0.00657 +"HIS",13,"N","LYS",16,"C",0.76,-0.00546 +"HIS",13,"C","HIS",13,"N",0.897,-0.00203 +"HIS",13,"C","HIS",13,"O",0.614,-0.0165 +"HIS",13,"C","HIS",14,"N",0.744,-0.00621 +"HIS",13,"C","HIS",14,"O",0.649,-0.0119 +"HIS",13,"C","GLN",15,"N",0.622,-0.018 +"HIS",13,"C","GLN",15,"O",0.732,-0.00582 +"HIS",13,"C","GLN",15,"OE1",0.772,-0.00425 +"HIS",13,"C","GLN",15,"NE2",0.852,-0.00276 +"HIS",13,"C","LYS",16,"N",0.584,-0.0259 +"HIS",13,"C","LYS",16,"O",0.544,-0.0335 +"HIS",13,"O","HIS",13,"C",0.821,-0.00293 +"HIS",13,"O","HIS",14,"C",0.759,-0.00468 +"HIS",13,"O","GLN",15,"CD",0.848,-0.00241 +"HIS",13,"O","LYS",16,"C",0.726,-0.00614 +"HIS",13,"CG","LYS",16,"O",0.525,-0.0412 +"HIS",13,"ND1","HIS",13,"C",0.735,-0.00668 +"HIS",13,"ND1","LYS",16,"C",0.628,-0.0169 +"HIS",13,"CD2","LYS",16,"C",0.645,-0.0117 +"HIS",14,"N","HIS",13,"C",0.688,-0.0099 +"HIS",14,"N","HIS",14,"C",0.563,-0.032 +"HIS",14,"N","GLN",15,"C",0.554,-0.0351 +"HIS",14,"N","GLN",15,"CD",0.642,-0.0149 +"HIS",14,"N","GLN",15,"HN",0.582,-0.000874 +"HIS",14,"N","GLN",15,"HA",0.367,-0.0585 +"HIS",14,"N","LYS",16,"C",0.59,-0.0244 +"HIS",14,"N","LYS",16,"HN",0.441,-0.00458 +"HIS",14,"C","HIS",13,"O",0.798,-0.00347 +"HIS",14,"C","HIS",14,"N",0.847,-0.00287 +"HIS",14,"C","HIS",14,"O",0.643,-0.0126 +"HIS",14,"C","GLN",15,"N",0.626,-0.0172 +"HIS",14,"C","GLN",15,"O",0.708,-0.00709 +"HIS",14,"C","GLN",15,"OE1",0.572,-0.025 +"HIS",14,"C","GLN",15,"NE2",0.597,-0.0228 +"HIS",14,"C","LYS",16,"N",0.526,-0.0469 +"HIS",14,"C","LYS",16,"O",0.398,-0.167 +"HIS",14,"C","LEU",17,"N",0.616,-0.0189 +"HIS",14,"C","LEU",17,"O",0.875,-0.00201 +"HIS",14,"O","HIS",14,"C",0.732,-0.00584 +"HIS",14,"O","GLN",15,"C",0.665,-0.0103 +"HIS",14,"O","GLN",15,"CD",0.543,-0.0339 +"HIS",14,"O","GLN",15,"1HE2",0.562,-0.000789 +"HIS",14,"O","GLN",15,"2HE2",0.652,-0.000325 +"HIS",14,"O","LYS",16,"C",0.587,-0.0215 +"HIS",14,"O","LYS",16,"HN",0.517,-0.0013 +"HIS",14,"CB","HIS",14,"C",0.468,-0.0786 +"HIS",14,"CB","GLN",15,"N",0.462,-0.105 +"HIS",14,"CG","HIS",14,"C",0.422,-0.111 +"HIS",14,"CG","GLN",15,"N",0.458,-0.0979 +"HIS",14,"CG","GLN",15,"CA",0.44,-0.105 +"HIS",14,"CG","GLN",15,"NE2",0.663,-0.0123 +"HIS",14,"ND1","HIS",13,"C",0.643,-0.0147 +"HIS",14,"ND1","HIS",14,"C",0.458,-0.0979 +"HIS",14,"ND1","HIS",14,"O",0.405,-0.198 +"HIS",14,"ND1","GLN",15,"C",0.637,-0.0156 +"HIS",14,"ND1","GLN",15,"CD",0.718,-0.00764 +"HIS",14,"ND1","LYS",16,"C",0.797,-0.00411 +"HIS",14,"CD2","HIS",14,"C",0.406,-0.126 +"HIS",14,"CD2","GLN",15,"CD",0.634,-0.013 +"HIS",14,"CE1","HIS",14,"O",0.4,-0.165 +"HIS",14,"NE2","HIS",14,"C",0.436,-0.125 +"HIS",14,"NE2","HIS",14,"O",0.342,-0.302 +"HIS",14,"HN","HIS",13,"O",0.537,-0.00104 +"HIS",14,"HN","HIS",14,"O",0.473,-0.00222 +"HIS",14,"HN","GLN",15,"N",0.444,-0.00436 +"HIS",14,"HN","GLN",15,"O",0.574,-0.000694 +"HIS",14,"HN","GLN",15,"OE1",0.605,-0.000506 +"HIS",14,"HN","GLN",15,"NE2",0.675,-0.00036 +"HIS",14,"HN","LYS",16,"N",0.441,-0.00454 +"HIS",14,"HN","LYS",16,"O",0.453,-0.00285 +"HIS",14,"HD2","HIS",14,"O",0.307,-0.0911 +"GLN",15,"N","HIS",14,"C",0.722,-0.0074 +"GLN",15,"N","GLN",15,"C",0.571,-0.0295 +"GLN",15,"N","GLN",15,"CD",0.541,-0.0399 +"GLN",15,"N","LYS",16,"C",0.429,-0.133 +"GLN",15,"N","LYS",16,"HN",0.388,-0.00967 +"GLN",15,"CA","LYS",16,"C",0.411,-0.138 +"GLN",15,"C","GLN",15,"O",0.689,-0.00838 +"GLN",15,"C","GLN",15,"OE1",0.553,-0.0304 +"GLN",15,"C","GLN",15,"NE2",0.68,-0.0106 +"GLN",15,"C","LYS",16,"N",0.464,-0.0919 +"GLN",15,"C","LYS",16,"CA",0.429,-0.118 +"GLN",15,"C","LYS",16,"O",0.286,1.45 +"GLN",15,"C","LEU",17,"O",0.603,-0.0184 +"GLN",15,"C","VAL",18,"N",0.585,-0.0256 +"GLN",15,"O","HIS",13,"C",0.849,-0.0024 +"GLN",15,"O","HIS",14,"C",0.765,-0.00446 +"GLN",15,"O","GLN",15,"C",0.479,-0.0683 +"GLN",15,"O","GLN",15,"CD",0.507,-0.0501 +"GLN",15,"O","GLN",15,"1HE2",0.663,-0.000293 +"GLN",15,"O","GLN",15,"2HE2",0.639,-0.000366 +"GLN",15,"O","LYS",16,"C",0.286,1.45 +"GLN",15,"O","LYS",16,"CB",0.356,-0.246 +"GLN",15,"O","LYS",16,"CG",0.443,-0.116 +"GLN",15,"O","LYS",16,"HN",0.285,-0.0405 +"GLN",15,"O","LYS",16,"HA",0.401,-0.0326 +"GLN",15,"O","LYS",16,"HZ3",0.62,-0.000438 +"GLN",15,"O","LEU",17,"C",0.461,-0.084 +"GLN",15,"O","LEU",17,"CG",0.507,-0.0562 +"GLN",15,"O","LEU",17,"HN",0.351,-0.0129 +"GLN",15,"O","LEU",17,"HA",0.294,-0.0872 +"GLN",15,"O","VAL",18,"C",0.752,-0.00495 +"GLN",15,"O","VAL",18,"HN",0.529,-0.00114 +"GLN",15,"CB","LYS",16,"C",0.442,-0.104 +"GLN",15,"CD","GLN",15,"OE1",0.779,-0.00402 +"GLN",15,"CD","GLN",15,"NE2",0.782,-0.00461 +"GLN",15,"CD","LYS",16,"O",0.585,-0.022 +"GLN",15,"CD","LEU",17,"N",0.687,-0.00996 +"GLN",15,"CD","LEU",17,"O",0.85,-0.00238 +"GLN",15,"CD","VAL",18,"N",0.756,-0.00564 +"GLN",15,"OE1","GLN",15,"CD",0.851,-0.00237 +"GLN",15,"OE1","LYS",16,"C",0.705,-0.00729 +"GLN",15,"OE1","LEU",17,"C",0.75,-0.00502 +"GLN",15,"OE1","LEU",17,"CD1",0.441,-0.118 +"GLN",15,"OE1","VAL",18,"HN",0.665,-0.000287 +"GLN",15,"NE2","GLN",15,"CD",0.797,-0.00412 +"GLN",15,"NE2","GLN",15,"1HE2",0.797,-0.000133 +"GLN",15,"NE2","GLN",15,"2HE2",0.795,-0.000135 +"GLN",15,"NE2","LYS",16,"C",0.755,-0.00569 +"GLN",15,"NE2","LEU",17,"C",0.79,-0.00433 +"GLN",15,"NE2","LEU",17,"CG",0.548,-0.0421 +"GLN",15,"NE2","VAL",18,"C",0.91,-0.00186 +"GLN",15,"NE2","VAL",18,"HN",0.725,-0.000235 +"GLN",15,"NE2","ILE",32,"C",0.904,-0.00194 +"GLN",15,"NE2","GLY",33,"C",0.821,-0.00344 +"GLN",15,"NE2","LEU",34,"C",0.883,-0.00223 +"GLN",15,"NE2","LEU",34,"CG",0.53,-0.0507 +"GLN",15,"NE2","LEU",34,"CD2",0.401,-0.195 +"GLN",15,"HN","GLN",15,"OE1",0.562,-0.00079 +"GLN",15,"HN","GLN",15,"NE2",0.657,-0.000421 +"GLN",15,"HN","LYS",16,"N",0.439,-0.00467 +"GLN",15,"HN","LYS",16,"O",0.281,-0.0438 +"GLN",15,"HN","LEU",17,"N",0.499,-0.00219 +"GLN",15,"HA","LYS",16,"O",0.399,-0.0332 +"GLN",15,"1HE2","GLN",15,"NE2",0.726,-0.000233 +"GLN",15,"1HE2","LYS",16,"O",0.671,-0.000274 +"GLN",15,"2HE2","GLN",15,"NE2",0.87,-7.87e-05 +"GLN",15,"2HE2","LEU",34,"CD2",0.355,-0.0158 +"LYS",16,"N","GLN",15,"CD",0.713,-0.00797 +"LYS",16,"N","LYS",16,"O",0.322,-0.197 +"LYS",16,"N","LYS",16,"HN",0.503,-0.0021 +"LYS",16,"N","LEU",17,"C",0.528,-0.046 +"LYS",16,"N","LEU",17,"HN",0.501,-0.00214 +"LYS",16,"N","LEU",17,"HA",0.329,-0.0823 +"LYS",16,"N","VAL",18,"HN",0.511,-0.0019 +"LYS",16,"CA","LYS",16,"O",0.43,-0.134 +"LYS",16,"C","GLN",15,"O",1.01,-0.000835 +"LYS",16,"C","GLN",15,"OE1",0.891,-0.0018 +"LYS",16,"C","GLN",15,"NE2",1.02,-0.000921 +"LYS",16,"C","LYS",16,"N",0.798,-0.00409 +"LYS",16,"C","LYS",16,"O",0.558,-0.0289 +"LYS",16,"C","LEU",17,"N",0.593,-0.0236 +"LYS",16,"C","LEU",17,"O",0.728,-0.00601 +"LYS",16,"C","VAL",18,"N",0.603,-0.0215 +"LYS",16,"C","VAL",18,"O",0.58,-0.023 +"LYS",16,"C","PHE",19,"N",0.75,-0.00591 +"LYS",16,"C","PHE",20,"O",0.96,-0.00115 +"LYS",16,"C","ALA",21,"O",0.939,-0.00131 +"LYS",16,"O","GLN",15,"CD",0.949,-0.00123 +"LYS",16,"O","LYS",16,"C",0.65,-0.0118 +"LYS",16,"O","LEU",17,"C",0.694,-0.00797 +"LYS",16,"O","VAL",18,"C",0.749,-0.00508 +"LYS",16,"O","VAL",18,"HN",0.604,-0.000513 +"LYS",16,"CE","LYS",16,"NZ",0.396,-0.202 +"LYS",16,"NZ","LYS",16,"HZ3",0.425,-0.00568 +"LYS",16,"HN","LYS",16,"O",0.406,-0.00549 +"LYS",16,"HA","LYS",16,"O",0.427,-0.023 +"LYS",16,"HE2","LYS",16,"NZ",0.304,-0.08 +"LYS",16,"HZ1","ALA",21,"O",0.529,-0.00113 +"LYS",16,"HZ2","ALA",21,"O",0.442,-0.0033 +"LYS",16,"HZ2","GLU",22,"OE2",0.677,-0.000258 +"LYS",16,"HZ3","ALA",21,"O",0.608,-0.00049 +"LEU",17,"N","LYS",16,"C",0.707,-0.00843 +"LEU",17,"N","LEU",17,"C",0.662,-0.0124 +"LEU",17,"N","VAL",18,"HN",0.547,-0.00127 +"LEU",17,"C","VAL",18,"O",0.607,-0.0176 +"LEU",17,"C","ALA",21,"N",0.705,-0.00856 +"LEU",17,"C","ALA",21,"O",0.708,-0.0071 +"LEU",17,"C","GLU",22,"N",0.733,-0.00678 +"LEU",17,"C","GLU",22,"O",0.816,-0.00304 +"LEU",17,"C","GLU",22,"OE1",0.932,-0.00137 +"LEU",17,"C","GLU",22,"OE2",0.916,-0.00152 +"LEU",17,"O","LYS",16,"C",0.886,-0.00187 +"LEU",17,"O","LYS",16,"HZ2",0.568,-0.000737 +"LEU",17,"O","LYS",16,"HZ3",0.546,-0.000933 +"LEU",17,"O","LEU",17,"C",0.775,-0.00415 +"LEU",17,"O","VAL",18,"C",0.641,-0.0128 +"LEU",17,"O","VAL",18,"HN",0.654,-0.000318 +"LEU",17,"O","PHE",19,"C",0.705,-0.00727 +"LEU",17,"O","PHE",20,"C",0.648,-0.012 +"LEU",17,"O","PHE",20,"HN",0.526,-0.00117 +"LEU",17,"O","ALA",21,"C",0.592,-0.0205 +"LEU",17,"O","ALA",21,"HN",0.543,-0.000965 +"LEU",17,"O","GLU",22,"C",0.769,-0.00433 +"LEU",17,"O","GLU",22,"CD",0.799,-0.00344 +"LEU",17,"HN","VAL",18,"O",0.472,-0.00225 +"VAL",18,"N","ALA",21,"C",0.745,-0.00618 +"VAL",18,"N","GLU",22,"CD",0.821,-0.00345 +"VAL",18,"C","GLU",22,"OE1",0.88,-0.00193 +"VAL",18,"C","GLU",22,"OE2",0.839,-0.00258 +"VAL",18,"CB","ALA",21,"O",0.678,-0.0104 +"VAL",18,"CB","GLU",22,"OE1",0.79,-0.00417 +"VAL",18,"CB","GLU",22,"OE2",0.705,-0.00819 +"VAL",18,"HN","GLU",22,"OE2",0.936,-3.72e-05 +"PHE",19,"N","GLU",22,"CD",0.787,-0.00445 +"PHE",19,"C","GLU",22,"O",0.845,-0.00247 +"PHE",19,"C","GLU",22,"OE1",0.821,-0.00294 +"PHE",19,"C","GLU",22,"OE2",0.849,-0.0024 +"PHE",19,"O","GLU",22,"C",0.741,-0.0054 +"PHE",19,"O","GLU",22,"CD",0.684,-0.00871 +"PHE",20,"C","GLU",22,"OE1",0.945,-0.00127 +"PHE",20,"C","GLU",22,"OE2",1,-0.000884 +"ALA",21,"C","GLU",22,"OE1",0.773,-0.00421 +"ALA",21,"C","GLU",22,"OE2",0.767,-0.00442 +"ALA",21,"O","GLU",22,"CD",0.774,-0.00419 +"GLU",22,"N","GLU",22,"CD",0.644,-0.0146 +"GLU",22,"C","GLU",22,"O",0.639,-0.013 +"GLU",22,"C","GLU",22,"OE1",0.491,-0.0594 +"GLU",22,"C","GLU",22,"OE2",0.575,-0.0243 +"GLU",22,"C","ASP",23,"N",0.631,-0.0164 +"GLU",22,"C","ASP",23,"O",0.53,-0.0387 +"GLU",22,"C","ASP",23,"OD2",0.893,-0.00178 +"GLU",22,"O","PHE",20,"C",0.852,-0.00235 +"GLU",22,"O","ALA",21,"C",0.725,-0.00615 +"GLU",22,"O","GLU",22,"C",0.511,-0.0477 +"GLU",22,"O","GLU",22,"CG",0.423,-0.145 +"GLU",22,"O","GLU",22,"CD",0.455,-0.0902 +"GLU",22,"O","GLU",22,"OE1",0.438,-0.117 +"GLU",22,"O","GLU",22,"HN",0.624,-0.000422 +"GLU",22,"O","ASP",23,"C",0.574,-0.0245 +"GLU",22,"O","ASP",23,"CG",0.823,-0.00289 +"GLU",22,"O","ASP",23,"HN",0.562,-0.000791 +"GLU",22,"O","VAL",24,"HN",0.772,-0.000118 +"GLU",22,"CB","GLU",22,"CG",0.442,-0.117 +"GLU",22,"CB","GLU",22,"CD",0.413,-0.135 +"GLU",22,"CB","GLU",22,"OE2",0.423,-0.145 +"GLU",22,"CG","GLU",22,"OE2",0.432,-0.132 +"GLU",22,"CD","ALA",21,"O",0.751,-0.00501 +"GLU",22,"CD","GLU",22,"N",0.741,-0.00634 +"GLU",22,"CD","GLU",22,"O",0.812,-0.00314 +"GLU",22,"CD","GLU",22,"OE1",0.534,-0.0373 +"GLU",22,"CD","ASP",23,"N",0.802,-0.00396 +"GLU",22,"CD","ASP",23,"O",0.842,-0.00253 +"GLU",22,"OE1","PHE",20,"C",0.927,-0.00142 +"GLU",22,"OE1","ALA",21,"C",0.688,-0.00842 +"GLU",22,"OE1","ALA",21,"HN",0.732,-0.000161 +"GLU",22,"OE1","GLU",22,"C",0.658,-0.0109 +"GLU",22,"OE1","GLU",22,"CB",0.421,-0.149 +"GLU",22,"OE1","GLU",22,"CG",0.34,-0.218 +"GLU",22,"OE1","GLU",22,"CD",0.401,-0.164 +"GLU",22,"OE1","GLU",22,"HN",0.689,-0.000232 +"GLU",22,"OE1","ASP",23,"C",0.845,-0.00248 +"GLU",22,"OE1","ASP",23,"CG",1.05,-0.000689 +"GLU",22,"OE1","ASP",23,"HN",0.702,-0.000208 +"GLU",22,"OE2","ALA",21,"C",0.843,-0.00251 +"GLU",22,"OE2","GLU",22,"C",0.86,-0.00223 +"GLU",22,"OE2","GLU",22,"CD",0.54,-0.0348 +"GLU",22,"HN","GLU",22,"OE1",0.667,-0.000283 +"GLU",22,"HN","GLU",22,"OE2",0.703,-0.000206 +"ASP",23,"N","GLU",22,"C",0.685,-0.0101 +"ASP",23,"N","GLU",22,"CD",0.614,-0.0193 +"ASP",23,"N","ASP",23,"C",0.653,-0.0135 +"ASP",23,"N","ASP",23,"CG",0.883,-0.00223 +"ASP",23,"C","GLU",22,"OE1",0.769,-0.00434 +"ASP",23,"C","GLU",22,"OE2",0.893,-0.00178 +"ASP",23,"C","ASP",23,"O",0.614,-0.0165 +"ASP",23,"O","GLU",22,"CD",0.831,-0.00273 +"ASP",23,"CG","GLU",22,"O",0.65,-0.0118 +"ASP",23,"CG","GLU",22,"OE1",0.682,-0.00886 +"ASP",23,"CG","GLU",22,"OE2",0.866,-0.00214 +"ASP",23,"CG","ASP",23,"N",0.618,-0.0185 +"ASP",23,"CG","ASP",23,"OD1",0.757,-0.00476 +"ASP",23,"CG","ASP",23,"OD2",0.655,-0.0113 +"ASP",23,"CG","VAL",24,"N",0.483,-0.0745 +"ASP",23,"CG","VAL",24,"O",0.674,-0.0095 +"ASP",23,"CG","GLY",25,"N",0.574,-0.0286 +"ASP",23,"CG","GLY",25,"O",0.893,-0.00178 +"ASP",23,"CG","SER",26,"N",0.768,-0.00513 +"ASP",23,"CG","SER",26,"O",0.671,-0.00974 +"ASP",23,"CG","SER",26,"OG",0.989,-0.00106 +"ASP",23,"CG","ASN",27,"N",0.867,-0.00249 +"ASP",23,"CG","ASN",27,"O",0.854,-0.00232 +"ASP",23,"CG","LYS",28,"N",0.828,-0.00327 +"ASP",23,"CG","LYS",28,"O",0.773,-0.00421 +"ASP",23,"OD1","PHE",20,"C",0.977,-0.00104 +"ASP",23,"OD1","PHE",20,"HE1",0.436,-0.0229 +"ASP",23,"OD1","ALA",21,"C",0.999,-0.000908 +"ASP",23,"OD1","GLU",22,"C",0.658,-0.011 +"ASP",23,"OD1","GLU",22,"CD",0.816,-0.00304 +"ASP",23,"OD1","ASP",23,"C",0.467,-0.0781 +"ASP",23,"OD1","ASP",23,"CG",0.719,-0.00648 +"ASP",23,"OD1","ASP",23,"HN",0.69,-0.000231 +"ASP",23,"OD1","VAL",24,"C",0.58,-0.0231 +"ASP",23,"OD1","VAL",24,"CB",0.498,-0.062 +"ASP",23,"OD1","VAL",24,"HN",0.582,-0.000637 +"ASP",23,"OD1","GLY",25,"C",0.785,-0.00383 +"ASP",23,"OD1","GLY",25,"HN",0.511,-0.0014 +"ASP",23,"OD1","SER",26,"C",0.725,-0.00619 +"ASP",23,"OD1","SER",26,"HN",0.664,-0.000291 +"ASP",23,"OD1","ASN",27,"C",0.743,-0.00534 +"ASP",23,"OD1","ASN",27,"CG",1.01,-0.000858 +"ASP",23,"OD1","LYS",28,"C",0.748,-0.00513 +"ASP",23,"OD1","GLY",29,"C",1.02,-0.000779 +"ASP",23,"OD2","GLU",22,"C",0.724,-0.00621 +"ASP",23,"OD2","GLU",22,"CD",0.837,-0.00261 +"ASP",23,"OD2","ASP",23,"C",0.479,-0.068 +"ASP",23,"OD2","ASP",23,"O",0.404,-0.179 +"ASP",23,"OD2","ASP",23,"CG",0.649,-0.0119 +"ASP",23,"OD2","ASP",23,"HN",0.694,-0.000223 +"ASP",23,"OD2","VAL",24,"CA",0.447,-0.111 +"ASP",23,"OD2","VAL",24,"C",0.524,-0.0413 +"ASP",23,"OD2","VAL",24,"CB",0.544,-0.0379 +"ASP",23,"OD2","VAL",24,"HN",0.568,-0.000742 +"ASP",23,"OD2","GLY",25,"C",0.704,-0.00734 +"ASP",23,"OD2","GLY",25,"HN",0.442,-0.00333 +"ASP",23,"OD2","SER",26,"C",0.751,-0.005 +"ASP",23,"OD2","SER",26,"HN",0.636,-0.000376 +"ASP",23,"OD2","ASN",27,"C",0.854,-0.00231 +"ASP",23,"OD2","LYS",28,"C",0.905,-0.00164 +"ASP",23,"HN","GLU",22,"OE1",0.636,-0.000375 +"ASP",23,"HN","GLU",22,"OE2",0.724,-0.000174 +"VAL",24,"HN","GLU",22,"OE1",0.892,-4.95e-05 +"VAL",24,"HN","ASP",23,"O",0.643,-0.000352 +"GLY",25,"C","ASP",23,"O",0.831,-0.00272 +"GLY",25,"C","ASP",23,"OD2",1.04,-0.00073 +"GLY",25,"C","SER",26,"N",0.756,-0.00563 +"GLY",25,"C","SER",26,"O",0.617,-0.0161 +"GLY",25,"C","SER",26,"OG",0.795,-0.00393 +"GLY",25,"C","LYS",28,"N",0.72,-0.00753 +"GLY",25,"C","LYS",28,"O",0.661,-0.0106 +"GLY",25,"O","GLY",25,"C",0.727,-0.00605 +"GLY",25,"O","SER",26,"C",0.643,-0.0126 +"GLY",25,"O","SER",26,"HG",0.677,0 +"GLY",25,"O","ASN",27,"C",0.75,-0.00503 +"GLY",25,"O","LYS",28,"C",0.708,-0.00713 +"SER",26,"N","ASN",27,"C",0.896,-0.00204 +"SER",26,"N","LYS",28,"C",0.79,-0.00433 +"SER",26,"C","LYS",28,"O",0.712,-0.00685 +"SER",26,"O","LYS",28,"C",0.893,-0.00177 +"ASN",27,"N","LYS",28,"C",0.692,-0.00951 +"ASN",27,"C","SER",26,"O",0.93,-0.00139 +"ASN",27,"C","LYS",28,"O",0.565,-0.0268 +"ASN",27,"O","LYS",28,"C",0.67,-0.00983 +"ASN",27,"CG","ASP",23,"O",0.757,-0.00475 +"ASN",27,"CG","SER",26,"N",0.863,-0.00256 +"ASN",27,"CG","SER",26,"O",0.626,-0.0147 +"ASN",27,"CG","SER",26,"OG",0.952,-0.00134 +"ASN",27,"CG","ASN",27,"O",0.672,-0.00966 +"ASN",27,"CG","LYS",28,"N",0.588,-0.0249 +"ASN",27,"CG","LYS",28,"O",0.382,-0.194 +"ASN",27,"CG","GLY",29,"N",0.605,-0.021 +"ASN",27,"OD1","ASN",27,"C",0.755,-0.00486 +"ASN",27,"OD1","LYS",28,"C",0.609,-0.0173 +"ASN",27,"ND2","PHE",20,"HE1",0.471,-0.0177 +"ASN",27,"ND2","PHE",20,"HZ",0.456,-0.0213 +"ASN",27,"ND2","GLU",22,"C",0.946,-0.00148 +"ASN",27,"ND2","ASP",23,"C",0.76,-0.00547 +"ASN",27,"ND2","ASP",23,"CG",1.01,-0.00102 +"ASN",27,"ND2","VAL",24,"C",0.747,-0.00604 +"ASN",27,"ND2","VAL",24,"CB",0.594,-0.0263 +"ASN",27,"ND2","VAL",24,"HN",0.808,-0.000122 +"ASN",27,"ND2","GLY",25,"C",0.825,-0.00335 +"ASN",27,"ND2","GLY",25,"HN",0.623,-0.000582 +"ASN",27,"ND2","SER",26,"C",0.608,-0.0204 +"ASN",27,"ND2","SER",26,"HN",0.661,-0.000406 +"ASN",27,"ND2","SER",26,"HG",0.866,0 +"ASN",27,"ND2","ASN",27,"C",0.544,-0.039 +"ASN",27,"ND2","ASN",27,"CG",0.885,-0.00221 +"ASN",27,"ND2","LYS",28,"N",0.472,-0.106 +"ASN",27,"ND2","LYS",28,"C",0.425,-0.139 +"ASN",27,"ND2","LYS",28,"O",0.319,-0.154 +"ASN",27,"ND2","LYS",28,"CB",0.444,-0.128 +"ASN",27,"ND2","LYS",28,"HN",0.493,-0.00236 +"ASN",27,"ND2","GLY",29,"C",0.763,-0.00533 +"ASN",27,"ND2","GLY",29,"HN",0.623,-0.00058 +"ASN",27,"ND2","ALA",30,"C",0.956,-0.00139 +"ASN",27,"ND2","ALA",30,"HN",0.687,-0.000324 +"ASN",27,"ND2","ILE",41,"C",1.01,-0.000973 +"ASN",27,"ND2","ALA",42,"C",0.834,-0.00314 +"ASN",27,"HN","LYS",28,"O",0.533,-0.00108 +"ASN",27,"1HD2","SER",26,"O",0.458,-0.00269 +"ASN",27,"1HD2","ASN",27,"O",0.511,-0.0014 +"ASN",27,"1HD2","LYS",28,"N",0.395,-0.00874 +"ASN",27,"1HD2","LYS",28,"O",0.251,-0.0734 +"ASN",27,"1HD2","GLY",29,"N",0.47,-0.00312 +"ASN",27,"2HD2","ASP",23,"O",0.604,-0.000514 +"ASN",27,"2HD2","SER",26,"O",0.455,-0.00278 +"ASN",27,"2HD2","ASN",27,"O",0.563,-0.000782 +"ASN",27,"2HD2","LYS",28,"N",0.484,-0.00262 +"ASN",27,"2HD2","LYS",28,"O",0.376,-0.00865 +"LYS",28,"N","LYS",28,"C",0.716,-0.00781 +"LYS",28,"C","LYS",28,"O",0.825,-0.00285 +"LYS",28,"C","ILE",41,"O",1.05,-0.000683 +"LYS",28,"O","LYS",28,"C",0.964,-0.00113 +"ALA",30,"C","LYS",28,"O",0.847,-0.00243 +"ALA",30,"O","LYS",28,"C",0.817,-0.00303 +"MET",35,"C","GLY",33,"O",0.804,-0.00334 +"MET",35,"O","LYS",16,"C",1.02,-0.000804 +"MET",35,"O","GLY",33,"C",0.789,-0.00371 +"MET",35,"O","LEU",34,"C",0.878,-0.00197 +"MET",35,"SD","LEU",34,"1HD2",0.346,-0.101 +"VAL",36,"C","GLY",33,"O",0.694,-0.00801 +"GLY",37,"N","GLY",33,"C",0.696,-0.0092 +"GLY",37,"N","LEU",34,"C",0.695,-0.00929 +"GLY",37,"C","GLY",33,"O",0.632,-0.0139 +"GLY",37,"C","LEU",34,"N",0.687,-0.00995 +"GLY",37,"C","LEU",34,"O",0.803,-0.00334 +"GLY",37,"C","MET",35,"N",0.617,-0.0188 +"GLY",37,"C","MET",35,"O",0.652,-0.0116 +"GLY",37,"C","VAL",36,"N",0.64,-0.0151 +"GLY",37,"C","VAL",36,"O",0.48,-0.0677 +"GLY",37,"C","GLY",37,"N",0.676,-0.011 +"GLY",37,"C","GLY",37,"O",0.772,-0.00426 +"GLY",37,"O","GLY",33,"C",0.806,-0.00329 +"GLY",37,"O","LEU",34,"C",0.751,-0.00499 +"GLY",37,"O","MET",35,"C",0.649,-0.0119 +"GLY",37,"O","MET",35,"HN",0.577,-0.000675 +"GLY",37,"O","VAL",36,"C",0.596,-0.0197 +"GLY",37,"O","VAL",36,"HN",0.699,-0.000214 +"GLY",37,"O","GLY",37,"C",0.698,-0.00772 +"GLY",38,"N","GLY",33,"C",0.621,-0.0181 +"GLY",38,"N","LEU",34,"C",0.657,-0.0129 +"GLY",38,"N","MET",35,"C",0.622,-0.0179 +"GLY",38,"N","VAL",36,"C",0.53,-0.0451 +"GLY",38,"N","VAL",36,"HN",0.605,-0.000695 +"GLY",38,"N","GLY",37,"C",0.681,-0.0105 +"GLY",38,"C","ILE",31,"O",0.845,-0.00247 +"GLY",38,"C","ILE",32,"O",0.903,-0.00166 +"GLY",38,"C","GLY",33,"N",0.705,-0.00857 +"GLY",38,"C","GLY",33,"O",0.487,-0.0624 +"GLY",38,"C","LEU",34,"N",0.649,-0.0139 +"GLY",38,"C","LEU",34,"O",0.854,-0.00233 +"GLY",38,"C","MET",35,"O",0.774,-0.00416 +"GLY",38,"C","VAL",36,"N",0.671,-0.0115 +"GLY",38,"C","GLY",37,"N",0.648,-0.0141 +"GLY",38,"C","GLY",37,"O",0.707,-0.00719 +"GLY",38,"C","GLY",38,"N",0.629,-0.0168 +"GLY",38,"C","GLY",38,"O",0.653,-0.0114 +"GLY",38,"C","VAL",39,"N",0.664,-0.0121 +"GLY",38,"C","VAL",39,"O",0.721,-0.00638 +"GLY",38,"O","ILE",31,"C",0.827,-0.00281 +"GLY",38,"O","ILE",32,"C",0.674,-0.00953 +"GLY",38,"O","GLY",33,"C",0.481,-0.0669 +"GLY",38,"O","GLY",33,"HN",0.495,-0.00168 +"GLY",38,"O","LEU",34,"C",0.665,-0.0103 +"GLY",38,"O","MET",35,"C",0.686,-0.00856 +"GLY",38,"O","VAL",36,"C",0.53,-0.0386 +"GLY",38,"O","VAL",36,"CB",0.521,-0.0482 +"GLY",38,"O","VAL",36,"HN",0.591,-0.000587 +"GLY",38,"O","GLY",37,"C",0.689,-0.00833 +"GLY",38,"O","GLY",38,"C",0.665,-0.0103 +"GLY",38,"O","VAL",39,"CB",0.647,-0.0137 +"GLY",38,"HN","GLY",33,"O",0.46,-0.00263 +"GLY",38,"HN","VAL",36,"O",0.447,-0.00308 +"GLY",38,"HA2","VAL",36,"O",0.264,0.0877 +"VAL",39,"N","GLY",33,"C",0.699,-0.00901 +"VAL",39,"N","VAL",36,"C",0.665,-0.0121 +"VAL",39,"N","GLY",37,"C",0.723,-0.00736 +"VAL",39,"N","GLY",38,"C",0.684,-0.0102 +"VAL",39,"C","ILE",31,"O",0.798,-0.00348 +"VAL",39,"C","VAL",39,"N",0.68,-0.0106 +"VAL",39,"C","VAL",39,"O",0.594,-0.0201 +"VAL",39,"CB","ILE",31,"O",0.679,-0.0103 +"VAL",39,"CB","GLY",33,"O",0.612,-0.0191 +"VAL",39,"HN","GLY",33,"O",0.672,-0.00027 +"VAL",39,"HN","VAL",36,"O",0.583,-0.000632 +"VAL",40,"N","LYS",28,"C",0.885,-0.0022 +"VAL",40,"N","GLY",29,"C",0.728,-0.00705 +"VAL",40,"N","GLY",38,"C",0.727,-0.00714 +"VAL",40,"N","VAL",39,"C",0.572,-0.0292 +"VAL",40,"N","VAL",39,"CB",0.589,-0.0279 +"VAL",40,"N","VAL",39,"CG1",0.446,-0.126 +"VAL",40,"N","VAL",39,"HN",0.639,-0.000501 +"VAL",40,"C","LYS",28,"O",0.703,-0.00738 +"VAL",40,"C","GLY",29,"N",0.617,-0.0188 +"VAL",40,"C","GLY",29,"O",0.569,-0.0258 +"VAL",40,"C","ILE",31,"O",0.753,-0.00491 +"VAL",40,"C","VAL",39,"O",0.619,-0.0157 +"VAL",40,"C","VAL",40,"N",0.648,-0.0141 +"VAL",40,"C","ILE",41,"N",0.598,-0.0225 +"VAL",40,"C","ILE",41,"O",0.605,-0.0179 +"VAL",40,"O","LYS",28,"C",0.624,-0.015 +"VAL",40,"O","GLY",29,"CA",0.45,-0.108 +"VAL",40,"O","GLY",29,"C",0.499,-0.0547 +"VAL",40,"O","GLY",29,"O",0.451,-0.101 +"VAL",40,"O","VAL",39,"C",0.621,-0.0155 +"VAL",40,"O","VAL",40,"C",0.642,-0.0127 +"VAL",40,"O","ILE",41,"C",0.608,-0.0174 +"VAL",40,"O","ILE",41,"CG2",0.455,-0.101 +"VAL",40,"O","ILE",41,"HN",0.487,-0.00187 +"VAL",40,"CB","VAL",39,"N",0.627,-0.0192 +"VAL",40,"CB","VAL",39,"O",0.418,-0.154 +"VAL",40,"CB","VAL",40,"N",0.505,-0.0666 +"VAL",40,"CB","ILE",41,"N",0.56,-0.0372 +"VAL",40,"CB","ILE",41,"O",0.636,-0.0151 +"VAL",40,"CG2","VAL",39,"O",0.359,-0.246 +"VAL",40,"HN","GLY",29,"O",0.567,-0.000745 +"VAL",40,"HN","ILE",31,"O",0.667,-0.000282 +"VAL",40,"HN","VAL",39,"N",0.616,-0.000623 +"VAL",40,"HN","VAL",39,"O",0.508,-0.00145 +"VAL",40,"HN","VAL",40,"N",0.576,-0.000926 +"VAL",40,"HN","ILE",41,"N",0.638,-0.000506 +"VAL",40,"HN","ILE",41,"O",0.739,-0.000153 +"ILE",41,"N","LYS",28,"C",0.634,-0.0161 +"ILE",41,"N","GLY",29,"C",0.638,-0.0154 +"ILE",41,"N","ILE",41,"C",0.671,-0.0115 +"ILE",41,"N","ILE",41,"HN",0.567,-0.00102 +"ILE",41,"CA","LYS",28,"CG",0.454,-0.103 +"ILE",41,"CA","LYS",28,"CD",0.434,-0.126 +"ILE",41,"C","LYS",28,"O",0.585,-0.0219 +"ILE",41,"C","LYS",28,"CG",0.441,-0.104 +"ILE",41,"C","LYS",28,"CD",0.433,-0.113 +"ILE",41,"C","LYS",28,"CE",0.437,-0.109 +"ILE",41,"C","GLY",29,"N",0.612,-0.0197 +"ILE",41,"C","GLY",29,"O",0.759,-0.00468 +"ILE",41,"C","ILE",41,"N",0.761,-0.00543 +"ILE",41,"C","ILE",41,"O",0.625,-0.0148 +"ILE",41,"C","ALA",42,"O",0.849,-0.00239 +"ILE",41,"C","ALA",42,"OXT",0.869,-0.00209 +"ILE",41,"O","ASN",27,"C",0.808,-0.00322 +"ILE",41,"O","LYS",28,"C",0.525,-0.0408 +"ILE",41,"O","LYS",28,"HD1",0.33,-0.0879 +"ILE",41,"O","LYS",28,"HE1",0.327,-0.055 +"ILE",41,"O","LYS",28,"HE2",0.389,-0.0222 +"ILE",41,"O","LYS",28,"HZ1",0.545,-0.000944 +"ILE",41,"O","LYS",28,"HZ2",0.573,-0.000702 +"ILE",41,"O","LYS",28,"HZ3",0.583,-0.000633 +"ILE",41,"O","GLY",29,"C",0.724,-0.00624 +"ILE",41,"O","ILE",41,"C",0.705,-0.0073 +"ILE",41,"O","ALA",42,"C",0.786,-0.00381 +"ILE",41,"HN","ILE",41,"O",0.654,-0.000319 +"ILE",41,"HA","LYS",28,"O",0.441,-0.0193 +"ILE",41,"HA","GLY",29,"N",0.414,-0.0324 +"ALA",42,"N","LYS",28,"C",0.723,-0.00738 +"ALA",42,"C","ILE",41,"N",0.769,-0.00509 +"ALA",42,"C","ILE",41,"O",0.632,-0.0139 +"ALA",42,"O","LYS",28,"C",0.922,-0.00147 +"ALA",42,"O","ILE",41,"C",0.747,-0.00516 +"ALA",42,"O","ILE",41,"HN",0.641,-0.000359 +"ALA",42,"OXT","LYS",28,"C",0.86,-0.00222 +"ALA",42,"OXT","LYS",28,"CE",0.45,-0.107 +"ALA",42,"OXT","LYS",28,"HE1",0.388,-0.0226 +"ALA",42,"OXT","LYS",28,"HE2",0.409,-0.0168 +"ALA",42,"OXT","LYS",28,"HZ1",0.529,-0.00113 +"ALA",42,"OXT","LYS",28,"HZ3",0.538,-0.00102 +"ALA",42,"OXT","ILE",41,"C",0.739,-0.0055