From 3b7b9e0a5fe1f6f3d57874a5ae63aaedf6a35ef3 Mon Sep 17 00:00:00 2001 From: pvtroshin Date: Tue, 14 Jun 2011 15:39:19 +0000 Subject: [PATCH] IUPred result readers. IUpred binaries compilation scripts. IUpred executable description. IUPred output files for testing git-svn-id: link to svn.lifesci.dundee.ac.uk/svn/barton/ptroshin/JABA2@4263 e3abac25-378b-4346-85de-24260fe3988d --- TODO.txt | 8 +- binaries/src/compilebin.sh | 8 + binaries/src/setexecflag.sh | 3 + conf/Executable.properties | 8 + datamodel/compbio/data/sequence/SequenceUtil.java | 135 ++++ .../compbio/data/sequence/SequenceUtilTester.java | 35 + testsrc/testdata/output.glob | 19 + testsrc/testdata/output.long | 788 ++++++++++++++++++++ 8 files changed, 999 insertions(+), 5 deletions(-) create mode 100644 testsrc/testdata/output.glob create mode 100644 testsrc/testdata/output.long diff --git a/TODO.txt b/TODO.txt index 539954e..dbd8400 100644 --- a/TODO.txt +++ b/TODO.txt @@ -49,12 +49,10 @@ Check the WS input and reject it on submission rather then of access with error Globprot need a proper reference to bio python and sav_gol binaries -> they should be somehow taken from disembl. -Add registry service to query services status ++Add registry service to query services status -Refactor web services checker to enable a programmatic access to its methods. -Rename it to avoid confusion with jabaws client - -Finish the client ++Refactor web services checker to enable a programmatic access to its methods. ++Finish the client Add interface for Jalview annotation Add the method to return Jalview Annotation to SequenceAnnotation IF diff --git a/binaries/src/compilebin.sh b/binaries/src/compilebin.sh index cd3b63a..f4563a6 100644 --- a/binaries/src/compilebin.sh +++ b/binaries/src/compilebin.sh @@ -75,3 +75,11 @@ echo "DONE" chmod +x GlobPlot.py cd .. +echo "Compiling IUPred..." +cd iupred +make clean +make +echo "DONE" +chmod +x iupred +cd .. + diff --git a/binaries/src/setexecflag.sh b/binaries/src/setexecflag.sh index 3121737..48f0431 100644 --- a/binaries/src/setexecflag.sh +++ b/binaries/src/setexecflag.sh @@ -24,3 +24,6 @@ chmod +x disembl/disembl disembl/sav_gol disembl/DisEMBL.py echo "Setting executable flag for GlobPlot..." chmod +x globplot/GlobPlot.py globplot/sav_gol + +echo "Setting executable flag for IUPred..." +chmod +x iupred/iupred diff --git a/conf/Executable.properties b/conf/Executable.properties index d621a3b..d448686 100644 --- a/conf/Executable.properties +++ b/conf/Executable.properties @@ -88,6 +88,14 @@ cluster.globplot.bin=/homes/pvtroshin/workspace/jaba2/binaries/src/globplot/Glob globplot.limits.file=conf/settings/GlobPlotLimits.xml globplot.cluster.settings=-l h_cpu=24:00:00 -l h_vmem=6000M -l ram=6000M +### IUPred configuration ### +#local.iupred.bin.windows= +local.iupred.bin=binaries/src/iupred/iupred +# tcoffee.bin.env=IUPred_PATH#/homes/pvtroshin/workspace/jaba2/binaries/src/iupred; +cluster.iupred.bin=/homes/pvtroshin/workspace/jaba2/binaries/src/iupred/iupred +iupred.parameters.file=conf/settings/UIPredParameters.xml +iupred.limits.file=conf/settings/UIPredLimits.xml +iupred.cluster.settings=-l h_cpu=24:00:00 -l h_vmem=6000M -l ram=6000M ### AACon configuration ### local.aacon.bin.windows=D:\\Java\\jdk1.6.0_24\\bin\\java.exe diff --git a/datamodel/compbio/data/sequence/SequenceUtil.java b/datamodel/compbio/data/sequence/SequenceUtil.java index e737575..f65ec9e 100644 --- a/datamodel/compbio/data/sequence/SequenceUtil.java +++ b/datamodel/compbio/data/sequence/SequenceUtil.java @@ -311,6 +311,126 @@ public final class SequenceUtil { outWriter.close(); } + /** + * Read IUPred output + * + * @param result + * @return + * @throws IOException + * @throws UnknownFileFormatException + */ + public static Map readIUPred(final File result, + IUPredResult type) throws IOException, UnknownFileFormatException { + InputStream input = new FileInputStream(result); + Map sequences = readIUPred(input, type); + input.close(); + return sequences; + } + + // Check the type of the file e.g. long| short or domain + // and read + /** + * ## Long Disorder + * + * # P53_HUMAN + * + * 1 M 0.9943 + * + * 2 E 0.9917 + * + * 3 E 0.9879 + * + * (every line) + * + * @throws IOException + * @throws UnknownFileFormatException + * + * + */ + private static Map readIUPred(InputStream input, + IUPredResult type) throws IOException, UnknownFileFormatException { + + Score score = null; + final Map seqs = new HashMap(); + Scanner scan = new Scanner(input); + scan.useDelimiter("#"); + while (scan.hasNext()) { + String nextEntry = scan.next(); + Scanner entry = new Scanner(nextEntry); + String name = entry.nextLine(); + // inside entry: + if (IUPredResult.Glob == type) { + // parse domains + TreeSet ranges = parseIUPredDomains(entry); + score = new Score(type, ranges); + } else { + // parse short | long + float[] scores = parseIUPredScores(entry); + score = new Score(type, scores); + } + entry.close(); + seqs.put(name, score); + } + + scan.close(); + return seqs; + } + + /** + * # P53_HUMA + * + * Number of globular domains: 2 + * + * globular domain 1. 98 - 269 + * + * globular domain 2. 431 - 482 + * + * >P53_HUMA + * + * meepqsdpsv epplsqetfs dlwkllpenn vlsplpsqam ddlmlspddi eqwftedpgp + * + * @param scan + */ + private static TreeSet parseIUPredDomains(Scanner scan) { + String header = "Number of globular domains:"; + String domainPref = "globular domain"; + TreeSet ranges = new TreeSet(); + String line = scan.nextLine().trim(); + assert line.startsWith(header); + line = line.substring(header.length()).trim(); + int domainNum = Integer.parseInt(line); + if (domainNum == 0) { + return ranges; + } + + for (int i = 0; i < domainNum; i++) { + assert scan.hasNextLine(); + line = scan.nextLine(); + assert line.trim().startsWith(domainPref); + line = line.substring(line.indexOf(".") + 1).trim(); + Range r = new Range(line.split("-")); + ranges.add(r); + } + + return ranges; + } + /* + * 1 M 0.9943 + * + * 2 E 0.9917 + */ + private static float[] parseIUPredScores(Scanner scan) + throws UnknownFileFormatException { + List annotation = new ArrayList(); + while (scan.hasNextLine()) { + String line = scan.nextLine().trim(); + String[] val = line.split("\\s+"); + annotation.add(val[2]); + } + return convertToNumber(annotation + .toArray(new String[annotation.size()])); + } + public static Map readJRonn(final File result) throws IOException, UnknownFileFormatException { InputStream input = new FileInputStream(result); @@ -711,4 +831,19 @@ enum GlobProtResult { SmoothedScore, /** This a score with no range */ RawScore +} + +enum IUPredResult { + /** + * Short disorder + */ + Short, + /** + * Long disorder + */ + Long, + /** + * Globular domains + */ + Glob } \ No newline at end of file diff --git a/testsrc/compbio/data/sequence/SequenceUtilTester.java b/testsrc/compbio/data/sequence/SequenceUtilTester.java index 7db01ee..d992216 100644 --- a/testsrc/compbio/data/sequence/SequenceUtilTester.java +++ b/testsrc/compbio/data/sequence/SequenceUtilTester.java @@ -19,6 +19,7 @@ import static org.testng.AssertJUnit.assertNotNull; import static org.testng.AssertJUnit.assertTrue; import static org.testng.AssertJUnit.fail; +import java.io.File; import java.io.FileInputStream; import java.io.FileNotFoundException; import java.io.FileOutputStream; @@ -287,6 +288,40 @@ public class SequenceUtilTester { } @Test + public void testReadIUPredForShortAndLongDisorder() { + try { + Map scores = SequenceUtil.readIUPred(new File( + AllTestSuit.TEST_DATA_PATH, "output.long"), + IUPredResult.Long); + ScoreManager man = ScoreManager.newInstanceSingleScore(scores); + man.writeOut(new PrintWriter(System.out, true)); + } catch (IOException e) { + e.printStackTrace(); + fail(e.getLocalizedMessage()); + } catch (UnknownFileFormatException e) { + e.printStackTrace(); + fail(e.getLocalizedMessage()); + } + } + + @Test + public void testReadIUPredForGlobDomain() { + try { + Map scores = SequenceUtil.readIUPred(new File( + AllTestSuit.TEST_DATA_PATH, "output.glob"), + IUPredResult.Glob); + ScoreManager man = ScoreManager.newInstanceSingleScore(scores); + man.writeOut(new PrintWriter(System.out, true)); + } catch (IOException e) { + e.printStackTrace(); + fail(e.getLocalizedMessage()); + } catch (UnknownFileFormatException e) { + e.printStackTrace(); + fail(e.getLocalizedMessage()); + } + } + + @Test public void testReadAAConResults() { try { InputStream inStream = new FileInputStream( diff --git a/testsrc/testdata/output.glob b/testsrc/testdata/output.glob new file mode 100644 index 0000000..e5b9418 --- /dev/null +++ b/testsrc/testdata/output.glob @@ -0,0 +1,19 @@ +# P53_HUMA +Number of globular domains: 2 + globular domain 1. 98 - 269 + globular domain 2. 431 - 482 +>P53_HUMA +meepqsdpsv epplsqetfs dlwkllpenn vlsplpsqam ddlmlspddi eqwftedpgp +deaprmpeaa ppvapapaap tpaapapaps wplsssvPSQ KTYQGSYGFR LGFLHSGTAK +SVTCTYSPAL NKMFCQLAKT CPVQLWVDST PPPGTRVRAM AIYKQSQHMT EVVRRCPHHE +RCSDSDGLAP PQHLIRVEGN LRVEYLDDRN TFRHSVVVPY EPPEVGSDCT TIHYNYMCNS +SCMGGMNRRP ILTIITLEDS SGNLLGRNSf evrvcacpgr drrteeenlr kkgephhelp +pgstkralpn ntssspqpkk kpldgeyftl qirgrerfem frelnealel kdaqagkepg +gsrahsshlk skkgqstsrh kklmfktegp dsdrcsdsdg lappqhlirv egnlrveyld +drntfrhsvv VPYEPPEVGS DCTTIHYNYM CNSSCMGGMN RRPILTIITL EDSSGNLLGR +NSfevrvcac pgrdrrteee nlrkkgephh elppgstkra lpnntssspq pkkkpldgey +ftlqirgrer femfrelnea lelkdaqagk epggsrahss hlkskkgq +# Foobar_dundeefriends +Number of globular domains: 0 +>Foobar_dundeefriends +meepqsdpsv epplsqetfs dlwkllpenn vlsplpsqam ddlmlspddi eqwftedpgp diff --git a/testsrc/testdata/output.long b/testsrc/testdata/output.long new file mode 100644 index 0000000..946d06c --- /dev/null +++ b/testsrc/testdata/output.long @@ -0,0 +1,788 @@ +# P50_HUMAN + 1 M 0.9943 + 2 E 0.9917 + 3 E 0.9879 + 4 P 0.9831 + 5 Q 0.9553 + 6 S 0.9316 + 7 D 0.9208 + 8 P 0.9119 + 9 S 0.8857 + 10 V 0.7951 + 11 E 0.7605 + 12 P 0.8074 + 13 P 0.7342 + 14 L 0.6374 + 15 S 0.6035 + 16 Q 0.5331 + 17 E 0.4781 + 18 T 0.4825 + 19 F 0.4825 + 20 S 0.4879 + 21 D 0.5374 + 22 L 0.4600 + 23 W 0.3668 + 24 K 0.3456 + 25 L 0.4282 + 26 L 0.3578 + 27 P 0.3630 + 28 E 0.3399 + 29 N 0.3578 + 30 N 0.4116 + 31 V 0.3762 + 32 L 0.3668 + 33 S 0.4420 + 34 P 0.4749 + 35 L 0.4556 + 36 P 0.4458 + 37 S 0.5084 + 38 Q 0.5043 + 39 A 0.5043 + 40 M 0.5331 + 41 D 0.4781 + 42 D 0.5623 + 43 L 0.6604 + 44 M 0.5900 + 45 L 0.5084 + 46 S 0.5802 + 47 P 0.5802 + 48 D 0.6174 + 49 D 0.6124 + 50 I 0.6374 + 51 E 0.6827 + 52 Q 0.6906 + 53 W 0.7034 + 54 F 0.7418 + 55 T 0.7817 + 56 E 0.8311 + 57 D 0.8001 + 58 P 0.7912 + 59 G 0.7912 + 60 P 0.7540 + 61 D 0.7951 + 62 E 0.7817 + 63 A 0.7644 + 64 P 0.7912 + 65 R 0.8311 + 66 M 0.8311 + 67 P 0.7912 + 68 E 0.7688 + 69 A 0.7418 + 70 A 0.7232 + 71 P 0.7147 + 72 P 0.6906 + 73 V 0.6715 + 74 A 0.6681 + 75 P 0.6374 + 76 A 0.6516 + 77 P 0.6650 + 78 A 0.6604 + 79 A 0.6124 + 80 P 0.6334 + 81 T 0.6374 + 82 P 0.5514 + 83 A 0.5514 + 84 A 0.5412 + 85 P 0.5514 + 86 A 0.5374 + 87 P 0.5473 + 88 A 0.4825 + 89 P 0.5084 + 90 S 0.5126 + 91 W 0.5229 + 92 P 0.5126 + 93 L 0.5043 + 94 S 0.4379 + 95 S 0.4781 + 96 S 0.4600 + 97 V 0.4781 + 98 P 0.3806 + 99 S 0.4078 + 100 Q 0.3096 + 101 K 0.3263 + 102 T 0.3399 + 103 Y 0.3184 + 104 Q 0.2820 + 105 G 0.2167 + 106 S 0.2122 + 107 Y 0.2080 + 108 G 0.2558 + 109 F 0.2255 + 110 R 0.1921 + 111 L 0.1766 + 112 G 0.1732 + 113 F 0.1205 + 114 L 0.1732 + 115 H 0.0723 + 116 S 0.0701 + 117 G 0.0405 + 118 T 0.0643 + 119 A 0.0771 + 120 K 0.1018 + 121 S 0.0587 + 122 V 0.0884 + 123 T 0.0884 + 124 C 0.1240 + 125 T 0.1088 + 126 Y 0.0554 + 127 S 0.0607 + 128 P 0.0441 + 129 A 0.0387 + 130 L 0.0490 + 131 N 0.0478 + 132 K 0.0231 + 133 M 0.0414 + 134 F 0.0297 + 135 C 0.0701 + 136 Q 0.0502 + 137 L 0.0567 + 138 A 0.0405 + 139 K 0.0363 + 140 T 0.0464 + 141 C 0.0701 + 142 P 0.0832 + 143 V 0.0991 + 144 Q 0.1322 + 145 L 0.1998 + 146 W 0.3146 + 147 V 0.3146 + 148 D 0.3184 + 149 S 0.3578 + 150 T 0.3311 + 151 P 0.3184 + 152 P 0.4203 + 153 P 0.3578 + 154 G 0.3578 + 155 T 0.3578 + 156 R 0.4282 + 157 V 0.5084 + 158 R 0.5802 + 159 A 0.5667 + 160 M 0.5473 + 161 A 0.5514 + 162 I 0.5331 + 163 Y 0.4749 + 164 K 0.4037 + 165 Q 0.4116 + 166 S 0.4203 + 167 Q 0.3184 + 168 H 0.4037 + 169 M 0.4037 + 170 T 0.4282 + 171 E 0.4513 + 172 V 0.4749 + 173 V 0.4116 + 174 R 0.4825 + 175 R 0.4918 + 176 C 0.4879 + 177 P 0.4918 + 178 H 0.4825 + 179 H 0.4245 + 180 E 0.4333 + 181 R 0.4651 + 182 C 0.4879 + 183 S 0.5412 + 184 D 0.5802 + 185 S 0.5126 + 186 D 0.4458 + 187 G 0.5374 + 188 L 0.4600 + 189 A 0.4600 + 190 P 0.4600 + 191 P 0.4600 + 192 Q 0.3992 + 193 H 0.4879 + 194 L 0.4282 + 195 I 0.4333 + 196 R 0.3668 + 197 V 0.3005 + 198 E 0.3096 + 199 G 0.3847 + 200 N 0.3939 + 201 L 0.3630 + 202 R 0.3359 + 203 V 0.2292 + 204 E 0.2292 + 205 Y 0.2748 + 206 L 0.3399 + 207 D 0.2963 + 208 D 0.2963 + 209 R 0.2385 + 210 N 0.2531 + 211 T 0.1805 + 212 F 0.2531 + 213 R 0.2786 + 214 H 0.3456 + 215 S 0.3399 + 216 V 0.3491 + 217 V 0.4037 + 218 V 0.3885 + 219 P 0.3806 + 220 Y 0.2748 + 221 E 0.2700 + 222 P 0.2657 + 223 P 0.2963 + 224 E 0.2865 + 225 V 0.2167 + 226 G 0.2080 + 227 S 0.1844 + 228 D 0.2041 + 229 C 0.1602 + 230 T 0.1416 + 231 T 0.2041 + 232 I 0.1958 + 233 H 0.1018 + 234 Y 0.0744 + 235 N 0.0677 + 236 Y 0.0909 + 237 M 0.0789 + 238 C 0.0723 + 239 N 0.0660 + 240 S 0.1322 + 241 S 0.1532 + 242 C 0.1060 + 243 M 0.1018 + 244 G 0.1060 + 245 G 0.1150 + 246 M 0.0789 + 247 N 0.1266 + 248 R 0.0965 + 249 R 0.1732 + 250 P 0.1766 + 251 I 0.1766 + 252 L 0.1805 + 253 T 0.2820 + 254 I 0.3096 + 255 I 0.2602 + 256 T 0.2080 + 257 L 0.2333 + 258 E 0.2385 + 259 D 0.2385 + 260 S 0.2432 + 261 S 0.1602 + 262 G 0.2122 + 263 N 0.2385 + 264 L 0.2333 + 265 L 0.2558 + 266 G 0.2432 + 267 R 0.2292 + 268 N 0.2209 + 269 S 0.2483 + 270 F 0.2531 + 271 E 0.2432 + 272 V 0.2432 + 273 R 0.2432 + 274 V 0.2432 + 275 C 0.3053 + 276 A 0.3630 + 277 C 0.3578 + 278 P 0.3630 + 279 G 0.3668 + 280 R 0.3263 + 281 D 0.3992 + 282 R 0.4037 + 283 R 0.4556 + 284 T 0.4703 + 285 E 0.5173 + 286 E 0.6219 + 287 E 0.6412 + 288 N 0.7275 + 289 L 0.6984 + 290 R 0.6756 + 291 K 0.7079 + 292 K 0.7192 + 293 G 0.7342 + 294 E 0.7458 + 295 P 0.7501 + 296 H 0.7540 + 297 H 0.7605 + 298 E 0.7605 + 299 L 0.7342 + 300 P 0.7912 + 301 P 0.7951 + 302 G 0.8036 + 303 S 0.8074 + 304 T 0.8074 + 305 K 0.8118 + 306 R 0.7951 + 307 A 0.8118 + 308 L 0.8242 + 309 P 0.8488 + 310 N 0.8650 + 311 N 0.8488 + 312 T 0.8311 + 313 S 0.8424 + 314 S 0.7912 + 315 S 0.7951 + 316 P 0.8001 + 317 Q 0.8001 + 318 P 0.7458 + 319 K 0.7192 + 320 K 0.6984 + 321 K 0.6412 + 322 P 0.6516 + 323 L 0.5900 + 324 D 0.5802 + 325 G 0.5802 + 326 E 0.5762 + 327 Y 0.5623 + 328 F 0.5374 + 329 T 0.4556 + 330 L 0.4556 + 331 Q 0.4333 + 332 I 0.3762 + 333 R 0.3456 + 334 G 0.4037 + 335 R 0.3311 + 336 E 0.3263 + 337 R 0.3311 + 338 F 0.3717 + 339 E 0.3762 + 340 M 0.3717 + 341 F 0.3668 + 342 R 0.3491 + 343 E 0.4203 + 344 L 0.4037 + 345 N 0.4149 + 346 E 0.4037 + 347 A 0.3992 + 348 L 0.4078 + 349 E 0.4651 + 350 L 0.4967 + 351 K 0.5229 + 352 D 0.5802 + 353 A 0.5802 + 354 Q 0.5846 + 355 A 0.6293 + 356 G 0.6412 + 357 K 0.6374 + 358 E 0.6604 + 359 P 0.7317 + 360 G 0.7034 + 361 G 0.7573 + 362 S 0.7573 + 363 R 0.7573 + 364 A 0.7772 + 365 H 0.7605 + 366 S 0.8036 + 367 S 0.7951 + 368 H 0.7817 + 369 L 0.7869 + 370 K 0.7724 + 371 S 0.7869 + 372 K 0.7869 + 373 K 0.7951 + 374 G 0.7644 + 375 Q 0.7912 + 376 S 0.7275 + 377 T 0.7342 + 378 S 0.7275 + 379 R 0.6984 + 380 H 0.7342 + 381 K 0.7605 + 382 K 0.7418 + 383 L 0.7418 + 384 M 0.7275 + 385 F 0.7573 + 386 K 0.7724 + 387 T 0.8118 + 388 E 0.8521 + 389 G 0.8823 + 390 P 0.8984 + 391 D 0.9119 + 392 S 0.9316 + 393 D 0.9512 +# P53_HUMAN + 1 M 0.9854 + 2 E 0.9883 + 3 E 0.9711 + 4 P 0.9677 + 5 Q 0.9725 + 6 S 0.9777 + 7 D 0.9777 + 8 P 0.9396 + 9 S 0.9362 + 10 V 0.9503 + 11 E 0.9211 + 12 P 0.8741 + 13 P 0.8421 + 14 L 0.7547 + 15 S 0.6620 + 16 Q 0.6576 + 17 E 0.6906 + 18 T 0.6620 + 19 F 0.6427 + 20 S 0.5807 + 21 D 0.5707 + 22 L 0.5382 + 23 W 0.5342 + 24 K 0.4476 + 25 L 0.5296 + 26 L 0.5254 + 27 P 0.5211 + 28 E 0.4725 + 29 N 0.4330 + 30 N 0.5533 + 31 V 0.5854 + 32 L 0.4864 + 33 S 0.5139 + 34 P 0.5533 + 35 L 0.5577 + 36 P 0.6576 + 37 S 0.7547 + 38 Q 0.7595 + 39 A 0.6322 + 40 M 0.6531 + 41 D 0.6576 + 42 D 0.6043 + 43 L 0.5533 + 44 M 0.5665 + 45 L 0.5620 + 46 S 0.6755 + 47 P 0.6712 + 48 D 0.6906 + 49 D 0.6906 + 50 I 0.7459 + 51 E 0.8013 + 52 Q 0.7505 + 53 W 0.7459 + 54 F 0.8050 + 55 T 0.8013 + 56 E 0.8792 + 57 D 0.8966 + 58 P 0.8655 + 59 G 0.8198 + 60 P 0.8198 + 61 D 0.9013 + 62 E 0.8421 + 63 A 0.8013 + 64 P 0.9013 + 65 R 0.9415 + 66 M 0.9488 + 67 P 0.9269 + 68 E 0.9013 + 69 A 0.9013 + 70 A 0.8991 + 71 P 0.8991 + 72 P 0.8681 + 73 V 0.8313 + 74 A 0.8713 + 75 P 0.8313 + 76 A 0.8565 + 77 P 0.8655 + 78 A 0.8655 + 79 A 0.8462 + 80 P 0.7718 + 81 T 0.8162 + 82 P 0.7250 + 83 A 0.6948 + 84 A 0.7547 + 85 P 0.7718 + 86 A 0.6851 + 87 P 0.7369 + 88 A 0.7080 + 89 P 0.7505 + 90 S 0.7672 + 91 W 0.7459 + 92 P 0.6269 + 93 L 0.6183 + 94 S 0.6531 + 95 S 0.6712 + 96 S 0.5296 + 97 V 0.5577 + 98 P 0.4292 + 99 S 0.4476 + 100 Q 0.3667 + 101 K 0.3740 + 102 T 0.3704 + 103 Y 0.2884 + 104 Q 0.3392 + 105 G 0.3392 + 106 S 0.3460 + 107 Y 0.3529 + 108 G 0.3807 + 109 F 0.3566 + 110 R 0.3566 + 111 L 0.2884 + 112 G 0.2988 + 113 F 0.2064 + 114 L 0.2988 + 115 H 0.2002 + 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