+ resName = str.substring(17, 20);
+ // JAL-1828 treat MSE Selenomethionine as MET (etc)
+ resName = ResidueProperties.getCanonicalAminoAcid(resName);
+
+ chain = str.substring(21, 22);
+
+ resNumber = Integer.parseInt(str.substring(22, 26).trim());
+ resNumIns = str.substring(22, 27).trim();
+ insCode = str.substring(26, 27).charAt(0);
+ this.x = (new Float(str.substring(30, 38).trim()).floatValue());
+ this.y = (new Float(str.substring(38, 46).trim()).floatValue());
+ this.z = (new Float(str.substring(47, 55).trim()).floatValue());
+ // optional entries - see JAL-730
+ String tm = str.substring(54, 60).trim();
+ if (tm.length() > 0)
+ {
+ occupancy = (new Float(tm)).floatValue();
+ }
+ else
+ {
+ occupancy = 1f; // default occupancy
+ // see note above: occset=false;
+ }
+ tm = str.substring(60, 66).trim();
+ if (tm.length() > 0)
+ {
+ tfactor = (new Float(tm).floatValue());