Re: [ccp4bb] Refmac is changing the bond lengths, torsion angle of modified residues

2021-11-16 Thread Prasun Kumar
Hi
Thanx for your response. I was quite surprised to see such examples listed as 
outlier in the pdb validation report. The angles are deviating by 8-10 deg. Am 
I being so picky on this. Do you suggest me to ignore such warnings

Cheers
PK


From: Hinrichs, Winfried 
Sent: 16 November 2021 19:24
To: Prasun Kumar 
Subject: Re: [ccp4bb] Refmac is changing the bond lengths, torsion angle of 
modified residues


Dear PR,

0.1Angstrom is not a general disaster - you should talk to a chemist.

Best,
Winfried Hinrichs

--
--




Am Dienstag, den 16-11-2021 um 19:56 schrieb Prasun Kumar:
Hi Group

I am refining one of the structures that has modified amino acid and it is not 
defined in the CCP4 dictionary.
I got the restrains using ELBOW and used it for refinement. However, when I 
refine the structure using REFMAC, the bond length deviates significantly from 
the ideal/ given value in the restrains file. for example: BR-CZ bond length is 
2.01 ang (observed), but the ideal value is 1.9 ang. Bond angle and torsional 
angles are also behaving in a similar way.

Can you please suggest a method by which I can fix this issue.

I am happy to provide any other information.

Thank You
PK




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[ccp4bb] Refmac is changing the bond lengths, torsion angle of modified residues

2021-11-16 Thread Prasun Kumar
Hi Group

I am refining one of the structures that has modified amino acid and it is not 
defined in the CCP4 dictionary.
I got the restrains using ELBOW and used it for refinement. However, when I 
refine the structure using REFMAC, the bond length deviates significantly from 
the ideal/ given value in the restrains file. for example: BR-CZ bond length is 
2.01 ang (observed), but the ideal value is 1.9 ang. Bond angle and torsional 
angles are also behaving in a similar way.

Can you please suggest a method by which I can fix this issue.

I am happy to provide any other information.

Thank You
PK




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[ccp4bb] coot and chimera remote access problem

2021-11-16 Thread Victor Banerjee
Hi,
I am trying to open coot remote using ssh -X or -Y but this is what I am 
getting 

[vbanerjee@c110279 ~]$ coot
INFO:: Using Standard CCP4 Refmac dictionary from CLIBD_MON: 
/opt/xtal/ccp4-7.1/lib/data/monomers/
There are 244 data in /opt/xtal/ccp4-7.1/lib/data/monomers/list/mon_lib_list.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/a/ALA.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/a/ASP.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/a/ASN.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/c/CYS.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/g/GLN.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/g/GLY.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/g/GLU.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/p/PHE.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/h/HIS.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/i/ILE.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/l/LYS.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/l/LEU.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/m/MET.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/m/MSE.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/p/PRO.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/a/ARG.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/s/SER.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/t/THR.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/v/VAL.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/t/TRP.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/t/TYR.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/p/PO4.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/s/SO4.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/g/GOL.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/c/CIT.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/e/EDO.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/a/A.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/c/C.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/g/G.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/u/U.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/d/DA.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/d/DC.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/d/DG.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/d/DT.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/h/HOH.cif
There are 2 data in /opt/xtal/ccp4-7.1/lib/data/monomers/n/NA.cif
Spacegroup: P 1
The program 'coot-bin' received an X Window System error.
This probably reflects a bug in the program.
The error was 'BadValue (integer parameter out of range for operation)'.
  (Details: serial 321 error_code 2 request_code 149 minor_code 3)
  (Note to programmers: normally, X errors are reported asynchronously;
   that is, you will receive the error a while after causing it.
   To debug your program, run it with the --sync command line
   option to change this behavior. You can then get a meaningful
   backtrace from your debugger if you break on the gdk_x_error() function.)
. -- Coot crashed - trying to diagnose -
ldd -r on guile gives:
linux-vdso.so.1 =>  (0x7fd0fd847000)
libguile.so.17 => /opt/xtal/ccp4-7.1/libexec/../lib/libguile.so.17 
(0x7fd0fd326000)
libgmp.so.10 => /opt/xtal/ccp4-7.1/libexec/../lib/libgmp.so.10 
(0x7fd0fd0a5000)
libcrypt.so.1 => /lib64/libcrypt.so.1 (0x7fd0fce6e000)
libm.so.6 => /lib64/libm.so.6 (0x7fd0fcb6c000)
libltdl.so.7 => /opt/xtal/ccp4-7.1/libexec/../lib/libltdl.so.7 
(0x7fd0fc962000)
libpthread.so.0 => /lib64/libpthread.so.0 (0x7fd0fc746000)
libc.so.6 => /lib64/libc.so.6 (0x7fd0fc378000)
/lib64/ld-linux-x86-64.so.2 (0x7fd0fd628000)
libfreebl3.so => /lib64/libfreebl3.so (0x7fd0fc175000)
libdl.so.2 => /lib64/libdl.so.2 (0x7fd0fbf71000)
Guile 1.8.8
Copyright (c) 1995, 1996, 1997, 2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 
2008 Free Software Foundation
Guile may be distributed under the terms of the GNU General Public Licence;
certain other uses are permitted as well.  For details, see the file
`COPYING', which is included in the Guile distribution.
There is no warranty, to the extent permitted by law.
catching the crash log:
coot-exe: "/opt/xtal/ccp4-7.1/libexec/coot-bin"
/usr/bin/ls
-rwxr-xr-x. 1 root root 9169416 Sep 10 05:47 /opt/xtal/ccp4-7.1/libexec/coot-bin
coot-version: 
/opt/xtal/ccp4-7.1/libexec/coot-bin
Builder_info: CCP4, Oxfordshire
Enabled: Enhanced-ligand-tools C++-11 Threads Boost-based-thread-pool Goocanvas 
GSL SQLite3 LibCurl 
Binary type: Linux-x86_64-scientific-linux-6.10-python-gtk2
git commit: 0b823e493e00c1199103369ddab6641e14560d00
Builder_info: