Hi all,
i'm trying to get modeller to include a zinc atom in my model. I have mastered the art ofgetting teh zinc read into the program, however the model it produces has the zinc miles away and the coordinating residues stubbornly unligated.
How does one go about instructing modeller to coordinate the zinc atom. I have a histine and a asp coordinating it.
i have attached my alignment and inputfiles
regards
Alys
[pei015@freedom model_zinc]$ more xmera_1.ali
>P1;1BP3 structureX:1BP3: 214 :A: 413 :A:undefined:undefined:-1.00:-1.00 ---------------SPNKE-TF/-------------------- -------HREG--ETLM/---------------------------HFGKQYTS--MWRT/------------------------- -----------YVDVTY/-------------------------------LIDLKTGWFT/--------------- ------------FAG-Q/--------------------------KP--DHGY/----------------------/z*
>P1;1N26 structureX:1N26: 92 :A: 299 :A:undefined:undefined:-1.00:-1.00 DVP--PEEPQL-SCF--------RKSPLSNVVCEWGPRSTPSLT TKAVLLV----------RKFQNSPAEDFQEPCQY--SQESQKFSC--------------QL---AVPEGDSSFYIVSMCVASSVG SKFS----KTQTFQGCGILQPDPPANITVTAVAR--NPRWLSVTWQDPH----------SWNSS-F-YRLRFELR YRAERSKTFTTW------MVKDLQHHCVIHDAWSGLRHVVQLRA--------QEEFGQGEWSEWSPEAMGTPWTES/-*
>P1;1xmera sequence:1xmera: : : : :undefined:undefined:-1.00:-1.00 DVP--PEEPQL-SCFSPNKE-TF--------VCEWGPRSTPSLT TKAVLLVHREG--ETLM----------FQEPCQY--SQESQKFSCHFGKQYTS--MWRT--------------YIVSMCVASSVG SKFS----DELYVDVTYILQPDPPANITVTAVAR--NPRWLSVTWQDPHLIDLKTGWFT----------LRFELR YRAERSKTFTTWFAG-Q------QHHCVIHDAWSGLRHVVQLRAKP--DHGY--------WSEWSPEAMGTPWTES/z*
the top file is [pei015@freedom model_zinc]$ more build_model.top INCLUDE
SET OUTPUT_CONTROL = 1 1 1 1 1
SET ALNFILE = 'xmera_1.ali' SET KNOWNS = '1BP3' '1N26' SET SEQUENCE = '1xmera' SET HETATM_IO = on CALL ROUTINE = 'model'