No other atoms are in close contact with HZ2
Here I am sending my close contact file
check comp
Checking 'comp'....
WARNING: The unperturbed charge of the unit: 9.000000 is not zero.
Warning: Close contact of 2.165376 angstroms between .R<GLY 4>.A<H 2> and .R<GL4
7>.A<HE12 19>
Warning: Close contact of 2.187125 angstroms between .R<SER 36>.A<HG 9> and
.R<ILE 55>.A<HA 4>
Warning: Close contact of 2.196508 angstroms between .R<SER 50>.A<HG 9> and
.R<ASN 59>.A<HD21 11>
Warning: Close contact of 1.213543 angstroms between .R<THR 51>.A<HG1 12> and
.R<ARG 68>.A<HH21 21>
Warning: Close contact of 0.682802 angstroms between .R<TYR 53>.A<HH 15> and
.R<AS4 66>.A<HD22 14>
Warning: Close contact of 0.577569 angstroms between .R<CYS 76>.A<HG 9> and
.R<CYS 94>.A<SG 8>
Warning: Close contact of 1.511064 angstroms between .R<AS4 87>.A<HD12 19> and
.R<THR 89>.A<H 2>
Warning: Close contact of 1.282556 angstroms between .R<AS4 119>.A<HD21 11> and
.R<ARG 125>.A<HH22 22>
Warning: Close contact of 1.704742 angstroms between .R<GLN 121>.A<HE21 14> and
.R<ARG 125>.A<HE 15>
Checking parameters for unit 'comp'.
Checking for bond parameters.
Checking for angle parameters.
check: Warnings: 10
Unit is OK.
>> >> Coordinate resetting (SHAKE) cannot be accomplished,
>> >> deviation is too large
>> >> NITER, NIT, LL, I and J are : 0 2 2 19 21
>> >
>> > What are atoms 19 and 21? The problem seems to be there in both
>> > shake failures.
>
>> These atoms are
>> ATOM 19 NZ LYS 1 4.276 -10.098 -10.487
>> ATOM 21 HZ2 LYS 1 4.986 -10.598 -11.003
>
> What other atoms is HZ2 approaching?
>
> Bill
>
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>
Sangita Kachhap
JRF
BIC,IMTECH
CHANDIGARH
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Received on Tue Jun 22 2010 - 14:00:14 PDT
