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[ccp4bb] CNS problem: patch statement in generate.inp |
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CCP4bb navigationCCP4bb <-- 2008 <-- February 2008 <-- 29 February 2008Subject: CNS problem: patch statement in generate.inp From: ºîº£·å houhf {- at -} IHEP {- dot -} AC {- dot -} CN Date: 2008-02-29 Sorry for a non-ccp4 question. I am trying to refine a structure of protein-RNA complex. The RNA have two 5-iodo-U in one chain. I used the following patch in generate.inp so that an I5 atom is added to the C5 atom of the Uracil. I add patch statement at the bottem of generate.inp {* any special nucleic acid patches can be applied here *} {===>} patch U5I reference=nil=((residue 3 or residue 12 ) and segid B ) end {<===} However when I run generate.inp, the result is like this: CNSsolve> {* any special nucleic acid patches can be applied here *} CNSsolve> {===>} CNSsolve> patch U5I PATCH> reference=1=((residue 3 or residue 12) and segid B) SELRPN: 0 atoms have been selected out of 1941 PATCH> end %PATCH-ERR: to be modified atom C5 not found in molecular structure. %PATCH-ERR: no set found for atom to be added %PATCH-ERR: to be deleted bond C5 I5 not found in molecular structure. %PATCH-ERR: to be deleted angle I5 C5 C4 not found in molecular structure. %PATCH-ERR: to be deleted angle I5 C5 C6 not found in molecular structure. %PATCH-ERR: to be deleted improper I5 O4 C6 C5 not found in molecular structure. SCRATC-warning: STORe selections erased. The coordinate 5-iodo-U is like this : ATOM 1025 P URI B 3 -18.359 16.541 7.430 1.00 65.41 P ATOM 1026 C5' URI B 3 -16.935 17.944 5.725 1.00 69.03 C ATOM 1027 O5' URI B 3 -17.951 17.909 6.722 1.00 66.63 O ATOM 1028 C4' URI B 3 -16.596 19.372 5.379 1.00 70.65 C ATOM 1029 O4' URI B 3 -17.740 20.001 4.747 1.00 70.93 O ATOM 1030 C3' URI B 3 -16.296 20.265 6.571 1.00 71.94 C ATOM 1031 O3' URI B 3 -14.944 20.125 6.990 1.00 73.84 O ATOM 1032 C2' URI B 3 -16.593 21.652 6.017 1.00 71.82 C ATOM 1033 O2' URI B 3 -15.535 22.175 5.239 1.00 71.73 O ATOM 1034 C1' URI B 3 -17.805 21.366 5.127 1.00 71.42 C ATOM 1035 O1P URI B 3 -17.114 15.829 7.818 1.00 65.41 O ATOM 1036 O2P URI B 3 -19.387 16.843 8.460 1.00 64.75 O ATOM 1037 N1 URI B 3 -19.094 21.594 5.810 1.00 20.00 N ATOM 1038 C2 URI B 3 -19.526 22.901 5.911 1.00 20.00 C ATOM 1039 N3 URI B 3 -20.737 23.073 6.553 1.00 20.00 N ATOM 1040 C4 URI B 3 -21.528 22.084 7.090 1.00 20.00 C ATOM 1041 C5 URI B 3 -20.995 20.751 6.941 1.00 20.00 C ATOM 1042 C6 URI B 3 -19.820 20.544 6.314 1.00 20.00 C ATOM 1043 I5 URI B 3 -21.972 19.056 7.556 1.00 50.00 I ATOM 1044 O2 URI B 3 -18.892 23.841 5.468 1.00 20.00 O ATOM 1045 O4 URI B 3 -22.599 22.360 7.646 1.00 20.00 O I used 1.1 version, it seems that all the porgram in my linux machine is OK. It seems that the patch which I add didn't work and 0 atoms have been selected out of 1941 atoms. Could anybody know how to add patch statement correctly in generate.inp? Another question is how to precess phosphate group in 5' in the RNA? It seems patch also needed to be state in generate.inp. Thanks very much in advance! Hai-Feng Hou Biological macromolecule group Beijing Synchrotron Radiation Facility Institute of High Energy Physics Chinese Academy of Sciences Beijing, China Tel: +86-10-88234208 E-mail: houhf@ihep.ac.cn 2008-02-29 CCP4bb navigationCCP4bb <-- 2008 <-- February 2008 <-- 29 February 2008 |
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