2 * Jalview - A Sequence Alignment Editor and Viewer (Version 2.7)
3 * Copyright (C) 2011 J Procter, AM Waterhouse, G Barton, M Clamp, S Searle
5 * This file is part of Jalview.
7 * Jalview is free software: you can redistribute it and/or
8 * modify it under the terms of the GNU General Public License
9 * as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.
11 * Jalview is distributed in the hope that it will be useful, but
12 * WITHOUT ANY WARRANTY; without even the implied warranty
13 * of MERCHANTABILITY or FITNESS FOR A PARTICULAR
14 * PURPOSE. See the GNU General Public License for more details.
16 * You should have received a copy of the GNU General Public License along with Jalview. If not, see <http://www.gnu.org/licenses/>.
18 package jalview.schemes;
24 public class ResidueProperties
26 public static Hashtable scoreMatrices = new Hashtable();
28 // Stores residue codes/names and colours and other things
29 public static final int[] aaIndex; // aaHash version 2.1.1 and below
31 public static final int[] nucleotideIndex;
33 public static final Hashtable aa3Hash = new Hashtable();
35 public static final Hashtable aa2Triplet = new Hashtable();
37 public static final Hashtable nucleotideName = new Hashtable();
41 aaIndex = new int[255];
42 for (int i = 0; i < 255; i++)
94 aaIndex['u'] = 22; // TODO: selenocystine triplet and codons needed. also
95 // extend subt. matrices
100 nucleotideIndex = new int[255];
101 for (int i = 0; i < 255; i++)
103 nucleotideIndex[i] = 10; // non-nucleotide symbols are all non-gap gaps.
106 nucleotideIndex['A'] = 0;
107 nucleotideIndex['a'] = 0;
108 nucleotideIndex['C'] = 1;
109 nucleotideIndex['c'] = 1;
110 nucleotideIndex['G'] = 2;
111 nucleotideIndex['g'] = 2;
112 nucleotideIndex['T'] = 3;
113 nucleotideIndex['t'] = 3;
114 nucleotideIndex['U'] = 4;
115 nucleotideIndex['u'] = 4;
116 nucleotideIndex['I'] = 5;
117 nucleotideIndex['i'] = 5;
118 nucleotideIndex['X'] = 6;
119 nucleotideIndex['x'] = 6;
120 nucleotideIndex['R'] = 7;
121 nucleotideIndex['r'] = 7;
122 nucleotideIndex['Y'] = 8;
123 nucleotideIndex['y'] = 8;
124 nucleotideIndex['N'] = 9;
125 nucleotideIndex['n'] = 9;
127 nucleotideName.put("A", "Adenine");
128 nucleotideName.put("a", "Adenine");
129 nucleotideName.put("G", "Guanine");
130 nucleotideName.put("g", "Guanine");
131 nucleotideName.put("C", "Cytosine");
132 nucleotideName.put("c", "Cytosine");
133 nucleotideName.put("T", "Thymine");
134 nucleotideName.put("t", "Thymine");
135 nucleotideName.put("U", "Uracil");
136 nucleotideName.put("u", "Uracil");
137 nucleotideName.put("I", "Inosine");
138 nucleotideName.put("i", "Inosine");
139 nucleotideName.put("X", "Xanthine");
140 nucleotideName.put("x", "Xanthine");
141 nucleotideName.put("R", "Unknown Purine");
142 nucleotideName.put("r", "Unknown Purine");
143 nucleotideName.put("Y", "Unknown Pyrimidine");
144 nucleotideName.put("y", "Unknown Pyrimidine");
145 nucleotideName.put("N", "Unknown");
146 nucleotideName.put("n", "Unknown");
151 aa3Hash.put("ALA", new Integer(0));
152 aa3Hash.put("ARG", new Integer(1));
153 aa3Hash.put("ASN", new Integer(2));
154 aa3Hash.put("ASP", new Integer(3)); // D
155 aa3Hash.put("CYS", new Integer(4));
156 aa3Hash.put("GLN", new Integer(5)); // Q
157 aa3Hash.put("GLU", new Integer(6)); // E
158 aa3Hash.put("GLY", new Integer(7));
159 aa3Hash.put("HIS", new Integer(8));
160 aa3Hash.put("ILE", new Integer(9));
161 aa3Hash.put("LEU", new Integer(10));
162 aa3Hash.put("LYS", new Integer(11));
163 aa3Hash.put("MET", new Integer(12));
164 aa3Hash.put("PHE", new Integer(13));
165 aa3Hash.put("PRO", new Integer(14));
166 aa3Hash.put("SER", new Integer(15));
167 aa3Hash.put("THR", new Integer(16));
168 aa3Hash.put("TRP", new Integer(17));
169 aa3Hash.put("TYR", new Integer(18));
170 aa3Hash.put("VAL", new Integer(19));
171 // IUB Nomenclature for ambiguous peptides
172 aa3Hash.put("ASX", new Integer(20)); // "B";
173 aa3Hash.put("GLX", new Integer(21)); // X
174 aa3Hash.put("XAA", new Integer(22)); // X unknown
175 aa3Hash.put("-", new Integer(23));
176 aa3Hash.put("*", new Integer(23));
177 aa3Hash.put(".", new Integer(23));
178 aa3Hash.put(" ", new Integer(23));
179 aa3Hash.put("Gap", new Integer(23));
184 aa2Triplet.put("A", "ALA");
185 aa2Triplet.put("a", "ALA");
186 aa2Triplet.put("R", "ARG");
187 aa2Triplet.put("r", "ARG");
188 aa2Triplet.put("N", "ASN");
189 aa2Triplet.put("n", "ASN");
190 aa2Triplet.put("D", "ASP");
191 aa2Triplet.put("d", "ASP");
192 aa2Triplet.put("C", "CYS");
193 aa2Triplet.put("c", "CYS");
194 aa2Triplet.put("Q", "GLN");
195 aa2Triplet.put("q", "GLN");
196 aa2Triplet.put("E", "GLU");
197 aa2Triplet.put("e", "GLU");
198 aa2Triplet.put("G", "GLY");
199 aa2Triplet.put("g", "GLY");
200 aa2Triplet.put("H", "HIS");
201 aa2Triplet.put("h", "HIS");
202 aa2Triplet.put("I", "ILE");
203 aa2Triplet.put("i", "ILE");
204 aa2Triplet.put("L", "LEU");
205 aa2Triplet.put("l", "LEU");
206 aa2Triplet.put("K", "LYS");
207 aa2Triplet.put("k", "LYS");
208 aa2Triplet.put("M", "MET");
209 aa2Triplet.put("m", "MET");
210 aa2Triplet.put("F", "PHE");
211 aa2Triplet.put("f", "PHE");
212 aa2Triplet.put("P", "PRO");
213 aa2Triplet.put("p", "PRO");
214 aa2Triplet.put("S", "SER");
215 aa2Triplet.put("s", "SER");
216 aa2Triplet.put("T", "THR");
217 aa2Triplet.put("t", "THR");
218 aa2Triplet.put("W", "TRP");
219 aa2Triplet.put("w", "TRP");
220 aa2Triplet.put("Y", "TYR");
221 aa2Triplet.put("y", "TYR");
222 aa2Triplet.put("V", "VAL");
223 aa2Triplet.put("v", "VAL");
226 public static final String[] aa =
227 { "A", "R", "N", "D", "C", "Q", "E", "G", "H", "I", "L", "K", "M", "F",
228 "P", "S", "T", "W", "Y", "V", "B", "Z", "X", "_", "*", ".", " " };
230 public static final Color midBlue = new Color(100, 100, 255);
232 public static final Vector scaleColours = new Vector();
236 scaleColours.addElement(new Color(114, 0, 147));
237 scaleColours.addElement(new Color(156, 0, 98));
238 scaleColours.addElement(new Color(190, 0, 0));
239 scaleColours.addElement(Color.red);
240 scaleColours.addElement(new Color(255, 125, 0));
241 scaleColours.addElement(Color.orange);
242 scaleColours.addElement(new Color(255, 194, 85));
243 scaleColours.addElement(Color.yellow);
244 scaleColours.addElement(new Color(255, 255, 181));
245 scaleColours.addElement(Color.white);
248 public static final Color[] taylor =
249 { new Color(204, 255, 0), // A Greenish-yellowy-yellow
250 new Color(0, 0, 255), // R Blueish-bluey-blue
251 new Color(204, 0, 255), // N Blueish-reddy-blue
252 new Color(255, 0, 0), // D Reddish-reddy-red
253 new Color(255, 255, 0), // C Yellowish-yellowy-yellow
254 new Color(255, 0, 204), // Q Reddish-bluey-red
255 new Color(255, 0, 102), // E Blueish-reddy-red
256 new Color(255, 153, 0), // G Yellowy-reddy-yellow
257 new Color(0, 102, 255), // H Greenish-bluey-blue
258 new Color(102, 255, 0), // I Greenish-yellowy-green
259 new Color(51, 255, 0), // L Yellowish-greeny-green
260 new Color(102, 0, 255), // K Reddish-bluey-blue
261 new Color(0, 255, 0), // M Greenish-greeny-green
262 new Color(0, 255, 102), // F Blueish-greeny-green
263 new Color(255, 204, 0), // P Reddish-yellowy-yellow
264 new Color(255, 51, 0), // S Yellowish-reddy-red
265 new Color(255, 102, 0), // T Reddish-yellowy-red
266 new Color(0, 204, 255), // W Blueish-greeny-green
267 new Color(0, 255, 204), // Y Greenish-bluey-green
268 new Color(153, 255, 0), // V Yellowish-greeny-yellow
277 public static final Color[] nucleotide =
278 { new Color(100, 247, 63), // A
279 new Color(255, 179, 64), // C
280 new Color(235, 65, 60), // G
281 new Color(60, 136, 238), // T
282 new Color(60, 136, 238), // U
292 public static final Color[] zappo =
301 midBlue,// Color.red, // H
322 // Dunno where I got these numbers from
323 public static final double[] hyd2 =
349 public static final double[] helix =
350 { 1.42, 0.98, 0.67, 1.01, 0.70, 1.11, 1.51, 0.57, 1.00, 1.08, 1.21, 1.16,
351 1.45, 1.13, 0.57, 0.77, 0.83, 1.08, 0.69, 1.06, 0.84, 1.31, 1.00, 0.0 };
353 public static final double helixmin = 0.57;
355 public static final double helixmax = 1.51;
357 public static final double[] strand =
358 { 0.83, 0.93, 0.89, 0.54, 1.19, 1.10, 0.37, 0.75, 0.87, 1.60, 1.30, 0.74,
359 1.05, 1.38, 0.55, 0.75, 1.19, 1.37, 1.47, 1.70, 0.72, 0.74, 1.0, 0.0 };
361 public static final double strandmin = 0.37;
363 public static final double strandmax = 1.7;
365 public static final double[] turn =
366 { 0.66, 0.95, 1.56, 1.46, 1.19, 0.98, 0.74, 1.56, 0.95, 0.47, 0.59, 1.01,
367 0.60, 0.60, 1.52, 1.43, 0.96, 0.96, 1.14, 0.50, 1.51, 0.86, 1.00, 0,
370 public static final double turnmin = 0.47;
372 public static final double turnmax = 1.56;
374 public static final double[] buried =
375 { 1.7, 0.1, 0.4, 0.4, 4.6, 0.3, 0.3, 1.8, 0.8, 3.1, 2.4, 0.05, 1.9, 2.2,
376 0.6, 0.8, 0.7, 1.6, 0.5, 2.9, 0.4, 0.3, 1.358, 0.00 };
378 public static final double buriedmin = 0.05;
380 public static final double buriedmax = 4.6;
382 // This is hydropathy index
383 // Kyte, J., and Doolittle, R.F., J. Mol. Biol.
384 // 1157, 105-132, 1982
385 public static final double[] hyd =
386 { 1.8, -4.5, -3.5, -3.5, 2.5, -3.5, -3.5, -0.4, -3.2, 4.5, 3.8, -3.9,
387 1.9, 2.8, -1.6, -0.8, -0.7, -0.9, -1.3, 4.2, -3.5, -3.5, -0.49, 0.0 };
389 public static final double hydmax = 4.5;
391 public static final double hydmin = -3.9;
393 // public static final double hydmax = 1.38;
394 // public static final double hydmin = -2.53;
395 private static final int[][] BLOSUM62 =
397 { 4, -1, -2, -2, 0, -1, -1, 0, -2, -1, -1, -1, -1, -2, -1, 1, 0, -3,
398 -2, 0, -2, -1, 0, -4 },
399 { -1, 5, 0, -2, -3, 1, 0, -2, 0, -3, -2, 2, -1, -3, -2, -1, -1, -3,
400 -2, -3, -1, 0, -1, -4 },
401 { -2, 0, 6, 1, -3, 0, 0, 0, 1, -3, -3, 0, -2, -3, -2, 1, 0, -4, -2,
403 { -2, -2, 1, 6, -3, 0, 2, -1, -1, -3, -4, -1, -3, -3, -1, 0, -1, -4,
404 -3, -3, 4, 1, -1, -4 },
405 { 0, 3, -3, -3, 9, -3, -4, -3, -3, -1, -1, -3, -1, -2, -3, -1, -1,
406 -2, -2, -1, -3, -3, -2, -4 },
407 { -1, 1, 0, 0, -3, 5, 2, -2, 0, -3, -2, 1, 0, -3, -1, 0, -1, -2, -1,
409 { -1, 0, 0, 2, -4, 2, 5, -2, 0, -3, -3, 1, -2, -3, -1, 0, -1, -3, -2,
411 { 0, -2, 0, -1, -3, -2, -2, 6, -2, -4, -4, -2, -3, -3, -2, 0, -2, -2,
412 -3, -3, -1, -2, -1, -4 },
413 { -2, 0, 1, -1, -3, 0, 0, -2, 8, -3, -3, -1, -2, -1, -2, -1, -2, -2,
414 2, -3, 0, 0, -1, -4 },
415 { -1, -3, -3, -3, -1, -3, -3, -4, -3, 4, 2, -3, 1, 0, -3, -2, -1, -3,
416 -1, 3, -3, -3, -1, -4 },
417 { -1, -2, -3, -4, -1, -2, -3, -4, -3, 2, 4, -2, 2, 0, -3, -2, -1, -2,
418 -1, 1, -4, -3, -1, -4 },
419 { -1, 2, 0, -1, -3, 1, 1, -2, -1, -3, -2, 5, -1, -3, -1, 0, -1, -3,
420 -2, -2, 0, 1, -1, -4 },
421 { -1, -1, -2, -3, -1, 0, -2, -3, -2, 1, 2, -1, 5, 0, -2, -1, -1, -1,
422 -1, 1, -3, -1, -1, -4 },
423 { -2, -3, -3, -3, -2, -3, -3, -3, -1, 0, 0, -3, 0, 6, -4, -2, -2, 1,
424 3, -1, -3, -3, -1, -4 },
425 { -1, -2, -2, -1, -3, -1, -1, -2, -2, -3, -3, -1, -2, -4, 7, -1, -1,
426 -4, -3, -2, -2, -1, -2, -4 },
427 { 1, -1, 1, 0, -1, 0, 0, 0, -1, -2, -2, 0, -1, -2, -1, 4, 1, -3, -2,
429 { 0, -1, 0, -1, -1, -1, -1, -2, -2, -1, -1, -1, -1, -2, -1, 1, 5, -2,
430 -2, 0, -1, -1, 0, -4 },
431 { -3, -3, -4, -4, -2, -2, -3, -2, -2, -3, -2, -3, -1, 1, -4, -3, -2,
432 11, 2, -3, -4, -3, -2, -4 },
433 { -2, -2, -2, -3, -2, -1, -2, -3, 2, -1, -1, -2, -1, 3, -3, -2, -2,
434 2, 7, -1, -3, -2, -1, -4 },
435 { 0, -3, -3, -3, -1, -2, -2, -3, -3, 3, 1, -2, 1, -1, -2, -2, 0, -3,
436 -1, 4, -3, -2, -1, -4 },
437 { -2, -1, 3, 4, -3, 0, 1, -1, 0, -3, -4, 0, -3, -3, -2, 0, -1, -4,
438 -3, -3, 4, 1, -1, -4 },
439 { -1, 0, 0, 1, -3, 3, 4, -2, 0, -3, -3, 1, -1, -3, -1, 0, -1, -3, -2,
441 { 0, -1, -1, -1, -2, -1, -1, -1, -1, -1, -1, -1, -1, -1, -2, 0, 0,
442 -2, -1, -1, -1, -1, -1, -4 },
443 { -4, -4, -4, -4, -4, -4, -4, -4, -4, -4, -4, -4, -4, -4, -4, -4, -4,
444 -4, -4, -4, -4, -4, -4, 1 }, };
446 static final int[][] PAM250 =
448 { 2, -2, 0, 0, -2, 0, 0, 1, -1, -1, -2, -1, -1, -3, 1, 1, 1, -6, -3,
450 { -2, 6, 0, -1, -4, 1, -1, -3, 2, -2, -3, 3, 0, -4, 0, 0, -1, 2, -4,
452 { 0, 0, 2, 2, -4, 1, 1, 0, 2, -2, -3, 1, -2, -3, 0, 1, 0, -4, -2, -2,
454 { 0, -1, 2, 4, -5, 2, 3, 1, 1, -2, -4, 0, -3, -6, -1, 0, 0, -7, -4,
456 { -2, -4, -4, -5, 12, -5, -5, -3, -3, -2, -6, -5, -5, -4, -3, 0, -2,
457 -8, 0, -2, -4, -5, -3, -8 },
458 { 0, 1, 1, 2, -5, 4, 2, -1, 3, -2, -2, 1, -1, -5, 0, -1, -1, -5, -4,
460 { 0, -1, 1, 3, -5, 2, 4, 0, 1, -2, -3, 0, -2, -5, -1, 0, 0, -7, -4,
462 { 1, -3, 0, 1, -3, -1, 0, 5, -2, -3, -4, -2, -3, -5, 0, 1, 0, -7, -5,
464 { -1, 2, 2, 1, -3, 3, 1, -2, 6, -2, -2, 0, -2, -2, 0, -1, -1, -3, 0,
466 { -1, -2, -2, -2, -2, -2, -2, -3, -2, 5, 2, -2, 2, 1, -2, -1, 0, -5,
467 -1, 4, -2, -2, -1, -8 },
468 { -2, -3, -3, -4, -6, -2, -3, -4, -2, 2, 6, -3, 4, 2, -3, -3, -2, -2,
469 -1, 2, -3, -3, -1, -8 },
470 { -1, 3, 1, 0, -5, 1, 0, -2, 0, -2, -3, 5, 0, -5, -1, 0, 0, -3, -4,
472 { -1, 0, -2, -3, -5, -1, -2, -3, -2, 2, 4, 0, 6, 0, -2, -2, -1, -4,
473 -2, 2, -2, -2, -1, -8 },
474 { -3, -4, -3, -6, -4, -5, -5, -5, -2, 1, 2, -5, 0, 9, -5, -3, -3, 0,
475 7, -1, -4, -5, -2, -8 },
476 { 1, 0, 0, -1, -3, 0, -1, 0, 0, -2, -3, -1, -2, -5, 6, 1, 0, -6, -5,
478 { 1, 0, 1, 0, 0, -1, 0, 1, -1, -1, -3, 0, -2, -3, 1, 2, 1, -2, -3,
480 { 1, -1, 0, 0, -2, -1, 0, 0, -1, 0, -2, 0, -1, -3, 0, 1, 3, -5, -3,
482 { -6, 2, -4, -7, -8, -5, -7, -7, -3, -5, -2, -3, -4, 0, -6, -2, -5,
483 17, 0, -6, -5, -6, -4, -8 },
484 { -3, -4, -2, -4, 0, -4, -4, -5, 0, -1, -1, -4, -2, 7, -5, -3, -3, 0,
485 10, -2, -3, -4, -2, -8 },
486 { 0, -2, -2, -2, -2, -2, -2, -1, -2, 4, 2, -2, 2, -1, -1, -1, 0, -6,
487 -2, 4, -2, -2, -1, -8 },
488 { 0, -1, 2, 3, -4, 1, 3, 0, 1, -2, -3, 1, -2, -4, -1, 0, 0, -5, -3,
490 { 0, 0, 1, 3, -5, 3, 3, 0, 2, -2, -3, 0, -2, -5, 0, 0, -1, -6, -4,
492 { 0, -1, 0, -1, -3, -1, -1, -1, -1, -1, -1, -1, -1, -2, -1, 0, 0, -4,
493 -2, -1, -1, -1, -1, -8 },
494 { -8, -8, -8, -8, -8, -8, -8, -8, -8, -8, -8, -8, -8, -8, -8, -8, -8,
495 -8, -8, -8, -8, -8, -8, 1 }, };
497 public static final Hashtable ssHash = new Hashtable(); // stores the number
502 ssHash.put("H", Color.magenta);
503 ssHash.put("E", Color.yellow);
504 ssHash.put("-", Color.white);
505 ssHash.put(".", Color.white);
506 ssHash.put("S", Color.cyan);
507 ssHash.put("T", Color.blue);
508 ssHash.put("G", Color.pink);
509 ssHash.put("I", Color.pink);
510 ssHash.put("B", Color.yellow);
514 * new Color(60, 136, 238), // U Color.white, // I Color.white, // X
515 * Color.white, // R Color.white, // Y Color.white, // N Color.white, // Gap
518 // JBPNote: patch matrix for T/U equivalence when working with DNA or RNA.
519 // Will equate sequences if working with mixed nucleotide sets.
520 // treats T and U identically. R and Y weak equivalence with AG and CTU.
521 // N matches any other base weakly
523 static final int[][] DNA =
525 { 10, -8, -8, -8, -8, 1, 1, -8, 1, 1, 1 }, // C
526 { -8, 10, -8, -8, 10, 1, 1, -8, 1, 1, 1 }, // T
527 { -8, -8, 10, -8, -8, 1, 1, 1, -8, 1, 1 }, // A
528 { -8, -8, -8, 10, -8, 1, 1, 1, -8, 1, 1 }, // G
529 { -8, 10, -8, -8, 10, 1, 1, -8, 1, 1, 1 }, // U
530 { 1, 1, 1, 1, 1, 10, 0, 0, 0, 1, 1 }, // I
531 { 1, 1, 1, 1, 1, 0, 10, 0, 0, 1, 1 }, // X
532 { -8, -8, 1, 1, -8, 0, 0, 10, 0, 1, 1 }, // R
533 { 1, 1, -8, -8, 1, 0, 0, 0, 10, 1, 1 }, // Y
534 { 1, 1, 1, 1, 1, 1, 1, 1, 1, 10, 1 }, // N
535 { 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 }, // -
538 * register matrices in list
542 scoreMatrices.put("BLOSUM62", new ScoreMatrix("BLOSUM62", BLOSUM62, 0));
543 scoreMatrices.put("PAM250", new ScoreMatrix("PAM250", PAM250, 0));
544 scoreMatrices.put("DNA", new ScoreMatrix("DNA", DNA, 1));
548 public static final Color[] pidColours =
549 { midBlue, new Color(153, 153, 255),
551 new Color(204, 204, 255), };
553 public static final float[] pidThresholds =
556 public static Hashtable codonHash = new Hashtable();
558 public static Vector Lys = new Vector();
560 public static Vector Asn = new Vector();
562 public static Vector Gln = new Vector();
564 public static Vector His = new Vector();
566 public static Vector Glu = new Vector();
568 public static Vector Asp = new Vector();
570 public static Vector Tyr = new Vector();
572 public static Vector Thr = new Vector();
574 public static Vector Pro = new Vector();
576 public static Vector Ala = new Vector();
578 public static Vector Ser = new Vector();
580 public static Vector Arg = new Vector();
582 public static Vector Gly = new Vector();
584 public static Vector Trp = new Vector();
586 public static Vector Cys = new Vector();
588 public static Vector Ile = new Vector();
590 public static Vector Met = new Vector();
592 public static Vector Leu = new Vector();
594 public static Vector Val = new Vector();
596 public static Vector Phe = new Vector();
598 public static Vector STOP = new Vector();
602 codonHash.put("K", Lys);
603 codonHash.put("N", Asn);
604 codonHash.put("Q", Gln);
605 codonHash.put("H", His);
606 codonHash.put("E", Glu);
607 codonHash.put("D", Asp);
608 codonHash.put("Y", Tyr);
609 codonHash.put("T", Thr);
610 codonHash.put("P", Pro);
611 codonHash.put("A", Ala);
612 codonHash.put("S", Ser);
613 codonHash.put("R", Arg);
614 codonHash.put("G", Gly);
615 codonHash.put("W", Trp);
616 codonHash.put("C", Cys);
617 codonHash.put("I", Ile);
618 codonHash.put("M", Met);
619 codonHash.put("L", Leu);
620 codonHash.put("V", Val);
621 codonHash.put("F", Phe);
622 codonHash.put("STOP", STOP);
625 public static Hashtable codonHash2 = new Hashtable();
629 codonHash2.put("AAA", "K");
630 codonHash2.put("AAG", "K");
631 codonHash2.put("AAC", "N");
632 codonHash2.put("AAT", "N");
634 codonHash2.put("CAA", "E");
635 codonHash2.put("CAG", "E");
636 codonHash2.put("CAC", "H");
637 codonHash2.put("CAT", "H");
639 codonHash2.put("GAA", "Q");
640 codonHash2.put("GAG", "Q");
641 codonHash2.put("GAC", "D");
642 codonHash2.put("GAT", "D");
644 codonHash2.put("TAC", "Y");
645 codonHash2.put("TAT", "Y");
647 codonHash2.put("ACA", "T");
648 codonHash2.put("AAG", "T");
649 codonHash2.put("ACC", "T");
650 codonHash2.put("ACT", "T");
652 codonHash2.put("CCA", "P");
653 codonHash2.put("CCG", "P");
654 codonHash2.put("CCC", "P");
655 codonHash2.put("CCT", "P");
657 codonHash2.put("GCA", "A");
658 codonHash2.put("GCG", "A");
659 codonHash2.put("GCC", "A");
660 codonHash2.put("GCT", "A");
662 codonHash2.put("TCA", "S");
663 codonHash2.put("TCG", "S");
664 codonHash2.put("TCC", "S");
665 codonHash2.put("TCT", "S");
666 codonHash2.put("AGC", "S");
667 codonHash2.put("AGT", "S");
669 codonHash2.put("AGA", "R");
670 codonHash2.put("AGG", "R");
671 codonHash2.put("CGA", "R");
672 codonHash2.put("CGG", "R");
673 codonHash2.put("CGC", "R");
674 codonHash2.put("CGT", "R");
676 codonHash2.put("GGA", "G");
677 codonHash2.put("GGG", "G");
678 codonHash2.put("GGC", "G");
679 codonHash2.put("GGT", "G");
681 codonHash2.put("TGA", "*");
682 codonHash2.put("TAA", "*");
683 codonHash2.put("TAG", "*");
685 codonHash2.put("TGG", "W");
687 codonHash2.put("TGC", "C");
688 codonHash2.put("TGT", "C");
690 codonHash2.put("ATA", "I");
691 codonHash2.put("ATC", "I");
692 codonHash2.put("ATT", "I");
694 codonHash2.put("ATG", "M");
696 codonHash2.put("CTA", "L");
697 codonHash2.put("CTG", "L");
698 codonHash2.put("CTC", "L");
699 codonHash2.put("CTT", "L");
700 codonHash2.put("TTA", "L");
701 codonHash2.put("TTG", "L");
703 codonHash2.put("GTA", "V");
704 codonHash2.put("GTG", "V");
705 codonHash2.put("GTC", "V");
706 codonHash2.put("GTT", "V");
708 codonHash2.put("TTC", "F");
709 codonHash2.put("TTT", "F");
714 Lys.addElement("AAA");
715 Lys.addElement("AAG");
716 Asn.addElement("AAC");
717 Asn.addElement("AAT");
719 Gln.addElement("CAA");
720 Gln.addElement("CAG");
721 His.addElement("CAC");
722 His.addElement("CAT");
724 Glu.addElement("GAA");
725 Glu.addElement("GAG");
726 Asp.addElement("GAC");
727 Asp.addElement("GAT");
729 Tyr.addElement("TAC");
730 Tyr.addElement("TAT");
732 Thr.addElement("ACA");
733 Thr.addElement("ACG");
734 Thr.addElement("ACC");
735 Thr.addElement("ACT");
737 Pro.addElement("CCA");
738 Pro.addElement("CCG");
739 Pro.addElement("CCC");
740 Pro.addElement("CCT");
742 Ala.addElement("GCA");
743 Ala.addElement("GCG");
744 Ala.addElement("GCC");
745 Ala.addElement("GCT");
747 Ser.addElement("TCA");
748 Ser.addElement("TCG");
749 Ser.addElement("TCC");
750 Ser.addElement("TCT");
751 Ser.addElement("AGC");
752 Ser.addElement("AGT");
754 Arg.addElement("AGA");
755 Arg.addElement("AGG");
756 Arg.addElement("CGA");
757 Arg.addElement("CGG");
758 Arg.addElement("CGC");
759 Arg.addElement("CGT");
761 Gly.addElement("GGA");
762 Gly.addElement("GGG");
763 Gly.addElement("GGC");
764 Gly.addElement("GGT");
766 STOP.addElement("TGA");
767 STOP.addElement("TAA");
768 STOP.addElement("TAG");
770 Trp.addElement("TGG");
772 Cys.addElement("TGC");
773 Cys.addElement("TGT");
775 Ile.addElement("ATA");
776 Ile.addElement("ATC");
777 Ile.addElement("ATT");
779 Met.addElement("ATG");
781 Leu.addElement("CTA");
782 Leu.addElement("CTG");
783 Leu.addElement("CTC");
784 Leu.addElement("CTT");
785 Leu.addElement("TTA");
786 Leu.addElement("TTG");
788 Val.addElement("GTA");
789 Val.addElement("GTG");
790 Val.addElement("GTC");
791 Val.addElement("GTT");
793 Phe.addElement("TTC");
794 Phe.addElement("TTT");
797 // Stores residue codes/names and colours and other things
798 public static Hashtable propHash = new Hashtable();
800 public static Hashtable hydrophobic = new Hashtable();
802 public static Hashtable polar = new Hashtable();
804 public static Hashtable small = new Hashtable();
806 public static Hashtable positive = new Hashtable();
808 public static Hashtable negative = new Hashtable();
810 public static Hashtable charged = new Hashtable();
812 public static Hashtable aromatic = new Hashtable();
814 public static Hashtable aliphatic = new Hashtable();
816 public static Hashtable tiny = new Hashtable();
818 public static Hashtable proline = new Hashtable();
822 hydrophobic.put("I", new Integer(1));
823 hydrophobic.put("L", new Integer(1));
824 hydrophobic.put("V", new Integer(1));
825 hydrophobic.put("C", new Integer(1));
826 hydrophobic.put("A", new Integer(1));
827 hydrophobic.put("G", new Integer(1));
828 hydrophobic.put("M", new Integer(1));
829 hydrophobic.put("F", new Integer(1));
830 hydrophobic.put("Y", new Integer(1));
831 hydrophobic.put("W", new Integer(1));
832 hydrophobic.put("H", new Integer(1));
833 hydrophobic.put("K", new Integer(1));
834 hydrophobic.put("X", new Integer(1));
835 hydrophobic.put("-", new Integer(1));
836 hydrophobic.put("*", new Integer(1));
837 hydrophobic.put("R", new Integer(0));
838 hydrophobic.put("E", new Integer(0));
839 hydrophobic.put("Q", new Integer(0));
840 hydrophobic.put("D", new Integer(0));
841 hydrophobic.put("N", new Integer(0));
842 hydrophobic.put("S", new Integer(0));
843 hydrophobic.put("T", new Integer(0));
844 hydrophobic.put("P", new Integer(0));
849 polar.put("Y", new Integer(1));
850 polar.put("W", new Integer(1));
851 polar.put("H", new Integer(1));
852 polar.put("K", new Integer(1));
853 polar.put("R", new Integer(1));
854 polar.put("E", new Integer(1));
855 polar.put("Q", new Integer(1));
856 polar.put("D", new Integer(1));
857 polar.put("N", new Integer(1));
858 polar.put("S", new Integer(1));
859 polar.put("T", new Integer(1));
860 polar.put("X", new Integer(1));
861 polar.put("-", new Integer(1));
862 polar.put("*", new Integer(1));
863 polar.put("I", new Integer(0));
864 polar.put("L", new Integer(0));
865 polar.put("V", new Integer(0));
866 polar.put("C", new Integer(0));
867 polar.put("A", new Integer(0));
868 polar.put("G", new Integer(0));
869 polar.put("M", new Integer(0));
870 polar.put("F", new Integer(0));
871 polar.put("P", new Integer(0));
876 small.put("I", new Integer(0));
877 small.put("L", new Integer(0));
878 small.put("V", new Integer(1));
879 small.put("C", new Integer(1));
880 small.put("A", new Integer(1));
881 small.put("G", new Integer(1));
882 small.put("M", new Integer(0));
883 small.put("F", new Integer(0));
884 small.put("Y", new Integer(0));
885 small.put("W", new Integer(0));
886 small.put("H", new Integer(0));
887 small.put("K", new Integer(0));
888 small.put("R", new Integer(0));
889 small.put("E", new Integer(0));
890 small.put("Q", new Integer(0));
891 small.put("D", new Integer(1));
892 small.put("N", new Integer(1));
893 small.put("S", new Integer(1));
894 small.put("T", new Integer(1));
895 small.put("P", new Integer(1));
896 small.put("-", new Integer(1));
897 small.put("*", new Integer(1));
902 positive.put("I", new Integer(0));
903 positive.put("L", new Integer(0));
904 positive.put("V", new Integer(0));
905 positive.put("C", new Integer(0));
906 positive.put("A", new Integer(0));
907 positive.put("G", new Integer(0));
908 positive.put("M", new Integer(0));
909 positive.put("F", new Integer(0));
910 positive.put("Y", new Integer(0));
911 positive.put("W", new Integer(0));
912 positive.put("H", new Integer(1));
913 positive.put("K", new Integer(1));
914 positive.put("R", new Integer(1));
915 positive.put("E", new Integer(0));
916 positive.put("Q", new Integer(0));
917 positive.put("D", new Integer(0));
918 positive.put("N", new Integer(0));
919 positive.put("S", new Integer(0));
920 positive.put("T", new Integer(0));
921 positive.put("P", new Integer(0));
922 positive.put("-", new Integer(1));
923 positive.put("*", new Integer(1));
928 negative.put("I", new Integer(0));
929 negative.put("L", new Integer(0));
930 negative.put("V", new Integer(0));
931 negative.put("C", new Integer(0));
932 negative.put("A", new Integer(0));
933 negative.put("G", new Integer(0));
934 negative.put("M", new Integer(0));
935 negative.put("F", new Integer(0));
936 negative.put("Y", new Integer(0));
937 negative.put("W", new Integer(0));
938 negative.put("H", new Integer(0));
939 negative.put("K", new Integer(0));
940 negative.put("R", new Integer(0));
941 negative.put("E", new Integer(1));
942 negative.put("Q", new Integer(0));
943 negative.put("D", new Integer(1));
944 negative.put("N", new Integer(0));
945 negative.put("S", new Integer(0));
946 negative.put("T", new Integer(0));
947 negative.put("P", new Integer(0));
948 negative.put("-", new Integer(1));
949 negative.put("*", new Integer(1));
954 charged.put("I", new Integer(0));
955 charged.put("L", new Integer(0));
956 charged.put("V", new Integer(0));
957 charged.put("C", new Integer(0));
958 charged.put("A", new Integer(0));
959 charged.put("G", new Integer(0));
960 charged.put("M", new Integer(0));
961 charged.put("F", new Integer(0));
962 charged.put("Y", new Integer(0));
963 charged.put("W", new Integer(0));
964 charged.put("H", new Integer(1));
965 charged.put("K", new Integer(1));
966 charged.put("R", new Integer(1));
967 charged.put("E", new Integer(1));
968 charged.put("Q", new Integer(0));
969 charged.put("D", new Integer(1));
970 charged.put("N", new Integer(0)); // Asparagine is polar but not charged.
971 // Alternative would be charged and
972 // negative (in basic form)?
973 charged.put("S", new Integer(0));
974 charged.put("T", new Integer(0));
975 charged.put("P", new Integer(0));
976 charged.put("-", new Integer(1));
977 charged.put("*", new Integer(1));
982 aromatic.put("I", new Integer(0));
983 aromatic.put("L", new Integer(0));
984 aromatic.put("V", new Integer(0));
985 aromatic.put("C", new Integer(0));
986 aromatic.put("A", new Integer(0));
987 aromatic.put("G", new Integer(0));
988 aromatic.put("M", new Integer(0));
989 aromatic.put("F", new Integer(1));
990 aromatic.put("Y", new Integer(1));
991 aromatic.put("W", new Integer(1));
992 aromatic.put("H", new Integer(1));
993 aromatic.put("K", new Integer(0));
994 aromatic.put("R", new Integer(0));
995 aromatic.put("E", new Integer(0));
996 aromatic.put("Q", new Integer(0));
997 aromatic.put("D", new Integer(0));
998 aromatic.put("N", new Integer(0));
999 aromatic.put("S", new Integer(0));
1000 aromatic.put("T", new Integer(0));
1001 aromatic.put("P", new Integer(0));
1002 aromatic.put("-", new Integer(1));
1003 aromatic.put("*", new Integer(1));
1008 aliphatic.put("I", new Integer(1));
1009 aliphatic.put("L", new Integer(1));
1010 aliphatic.put("V", new Integer(1));
1011 aliphatic.put("C", new Integer(0));
1012 aliphatic.put("A", new Integer(0));
1013 aliphatic.put("G", new Integer(0));
1014 aliphatic.put("M", new Integer(0));
1015 aliphatic.put("F", new Integer(0));
1016 aliphatic.put("Y", new Integer(0));
1017 aliphatic.put("W", new Integer(0));
1018 aliphatic.put("H", new Integer(0));
1019 aliphatic.put("K", new Integer(0));
1020 aliphatic.put("R", new Integer(0));
1021 aliphatic.put("E", new Integer(0));
1022 aliphatic.put("Q", new Integer(0));
1023 aliphatic.put("D", new Integer(0));
1024 aliphatic.put("N", new Integer(0));
1025 aliphatic.put("S", new Integer(0));
1026 aliphatic.put("T", new Integer(0));
1027 aliphatic.put("P", new Integer(0));
1028 aliphatic.put("-", new Integer(1));
1029 aliphatic.put("*", new Integer(1));
1034 tiny.put("I", new Integer(0));
1035 tiny.put("L", new Integer(0));
1036 tiny.put("V", new Integer(0));
1037 tiny.put("C", new Integer(0));
1038 tiny.put("A", new Integer(1));
1039 tiny.put("G", new Integer(1));
1040 tiny.put("M", new Integer(0));
1041 tiny.put("F", new Integer(0));
1042 tiny.put("Y", new Integer(0));
1043 tiny.put("W", new Integer(0));
1044 tiny.put("H", new Integer(0));
1045 tiny.put("K", new Integer(0));
1046 tiny.put("R", new Integer(0));
1047 tiny.put("E", new Integer(0));
1048 tiny.put("Q", new Integer(0));
1049 tiny.put("D", new Integer(0));
1050 tiny.put("N", new Integer(0));
1051 tiny.put("S", new Integer(1));
1052 tiny.put("T", new Integer(0));
1053 tiny.put("P", new Integer(0));
1054 tiny.put("-", new Integer(1));
1055 tiny.put("*", new Integer(1));
1060 proline.put("I", new Integer(0));
1061 proline.put("L", new Integer(0));
1062 proline.put("V", new Integer(0));
1063 proline.put("C", new Integer(0));
1064 proline.put("A", new Integer(0));
1065 proline.put("G", new Integer(0));
1066 proline.put("M", new Integer(0));
1067 proline.put("F", new Integer(0));
1068 proline.put("Y", new Integer(0));
1069 proline.put("W", new Integer(0));
1070 proline.put("H", new Integer(0));
1071 proline.put("K", new Integer(0));
1072 proline.put("R", new Integer(0));
1073 proline.put("E", new Integer(0));
1074 proline.put("Q", new Integer(0));
1075 proline.put("D", new Integer(0));
1076 proline.put("N", new Integer(0));
1077 proline.put("S", new Integer(0));
1078 proline.put("T", new Integer(0));
1079 proline.put("P", new Integer(1));
1080 proline.put("-", new Integer(1));
1081 proline.put("*", new Integer(1));
1086 propHash.put("hydrophobic", hydrophobic);
1087 propHash.put("small", small);
1088 propHash.put("positive", positive);
1089 propHash.put("negative", negative);
1090 propHash.put("charged", charged);
1091 propHash.put("aromatic", aromatic);
1092 propHash.put("aliphatic", aliphatic);
1093 propHash.put("tiny", tiny);
1094 propHash.put("proline", proline);
1095 propHash.put("polar", polar);
1098 private ResidueProperties()
1102 public static double getHydmax()
1107 public static double getHydmin()
1112 public static double[] getHyd()
1117 public static Hashtable getAA3Hash()
1122 public static int[][] getDNA()
1124 return ResidueProperties.DNA;
1127 public static int[][] getBLOSUM62()
1129 return ResidueProperties.BLOSUM62;
1132 public static int getPAM250(String A1, String A2)
1134 return getPAM250(A1.charAt(0), A2.charAt(0));
1137 public static int getBLOSUM62(char c1, char c2)
1143 int a = aaIndex[c1];
1144 int b = aaIndex[c2];
1146 pog = ResidueProperties.BLOSUM62[a][b];
1147 } catch (Exception e)
1149 // System.out.println("Unknown residue in " + A1 + " " + A2);
1155 public static Vector getCodons(String res)
1157 if (codonHash.containsKey(res))
1159 return (Vector) codonHash.get(res);
1165 public static String codonTranslate(String lccodon)
1167 String codon = lccodon.toUpperCase();
1168 // all base ambiguity codes yield an 'X' amino acid residue
1169 if (codon.indexOf('X') > -1 || codon.indexOf('N') > -1)
1173 Enumeration e = codonHash.keys();
1175 while (e.hasMoreElements())
1177 String key = (String) e.nextElement();
1178 Vector tmp = (Vector) codonHash.get(key);
1180 if (tmp.contains(codon))
1189 public static int[][] getDefaultPeptideMatrix()
1191 return ResidueProperties.getBLOSUM62();
1194 public static int[][] getDefaultDnaMatrix()
1196 return ResidueProperties.getDNA();
1200 * get a ScoreMatrix based on its string name
1203 * @return matrix in scoreMatrices with key pwtype or null
1205 public static ScoreMatrix getScoreMatrix(String pwtype)
1207 Object val = scoreMatrices.get(pwtype);
1210 return (ScoreMatrix) val;
1215 public static int getPAM250(char c, char d)
1220 int pog = ResidueProperties.PAM250[a][b];
1225 public static Hashtable toDssp3State;
1228 toDssp3State = new Hashtable();
1229 toDssp3State.put("H", "H");
1230 toDssp3State.put("E", "E");
1231 toDssp3State.put("C", " ");
1232 toDssp3State.put(" ", " ");
1233 toDssp3State.put("T", " ");
1234 toDssp3State.put("B", "E");
1235 toDssp3State.put("G", "H");
1236 toDssp3State.put("I", "H");
1237 toDssp3State.put("X", " ");
1241 * translate from other dssp secondary structure alphabets to 3-state
1244 * @return ssstring as a three-state secondary structure assignment.
1246 public static String getDssp3state(String ssstring)
1248 if (ssstring == null)
1252 StringBuffer ss = new StringBuffer();
1253 for (int i = 0; i < ssstring.length(); i++)
1255 String ssc = ssstring.substring(i, i + 1);
1256 if (toDssp3State.containsKey(ssc))
1258 ss.append((String) toDssp3State.get(ssc));
1265 return ss.toString();
1268 // main method generates perl representation of residue property hash
1270 public static void main(String[] args)
1272 Hashtable aa = new Hashtable();
1273 System.out.println("my %aa = {");
1274 // invert property hashes
1275 Enumeration prop = propHash.keys();
1276 while (prop.hasMoreElements())
1278 String pname = (String) prop.nextElement();
1279 Hashtable phash = (Hashtable) propHash.get(pname);
1280 Enumeration res = phash.keys();
1281 while (res.hasMoreElements())
1283 String rname = (String) res.nextElement();
1284 Vector aprops = (Vector) aa.get(rname);
1287 aprops = new Vector();
1288 aa.put(rname, aprops);
1290 Integer hasprop = (Integer) phash.get(rname);
1291 if (hasprop.intValue() == 1)
1293 aprops.addElement(pname);
1297 Enumeration res = aa.keys();
1298 while (res.hasMoreElements())
1300 String rname = (String) res.nextElement();
1302 System.out.print("'" + rname + "' => [");
1303 Enumeration props = ((Vector) aa.get(rname)).elements();
1304 while (props.hasMoreElements())
1306 System.out.print("'" + (String) props.nextElement() + "'");
1307 if (props.hasMoreElements())
1309 System.out.println(", ");
1312 System.out.println("]" + (res.hasMoreElements() ? "," : ""));
1314 System.out.println("};");