Re: [ccp4bb] restraints for cis-bonds, ACD cif file

2010-11-29 Thread Paul Emsley
On 29/11/10 16:17, Nathaniel C. Gilbert wrote: I have arachidonic acid soaked into my crystal structure and want to model it. The phenix.refine is allowing my cis double bonds to distort to a gauche or trans form. Is it the cif file or the refinement restraints in the program that I need to

Re: [ccp4bb] DTU vs DTT ?

2010-11-25 Thread Paul Emsley
Credit where it's due, Coot's Get Monomer is just a wrapper for LIBCHECK. If you look at the restraints for DTT after Get Monomer, you will notice that chiral centres are both marked as both. Using the restraints editor (or otherwise) change them to positive (C2) and negative (C3) and

Re: [ccp4bb] oligomer ligand building

2010-10-28 Thread Paul Emsley
On 28/10/10 20:12, Changyi Xue wrote: Hi, all I am trying to build an oligomer ligand. I have obtained all the cif files for the monomers from HIC-UP. I tried to build several monomers in using coot. Then I modified the pdb file and stated the link in the pdb head (LINKR X ABC 1 Y

Re: [ccp4bb] Zalman

2010-10-06 Thread Paul Emsley
On 01/10/10 16:57, Sickmier, Allen wrote: I recently got the 24 inch Zalman and when the coot window is maximized the 3D is reversed. I know I can minimize it slightly and move it up and down a pixel to fix it. Has anyone found a trick to leave it maximized and correct the 3D. I have

Re: [ccp4bb] polymyxin B

2010-09-13 Thread Paul Emsley
On 13/09/10 14:30, Oganesyan, Vaheh wrote: I have coordinates of “small” molecule in pdf format, i.e. its an image of pdb file and it doesn’t let me select text. The molecule has 150 atoms, so doing it by hand is not an option. How would one go around it? The molecule is polymyxin B and

Re: [ccp4bb] superpositioning two ligands

2010-09-03 Thread Paul Emsley
On 03/09/10 12:44, Rex Palmer wrote: This is not really protein crystallography but we are trying to model build a ligand into a protein binding site. A similar ligand is already in place and we want to replace this by initially superimposing a phenyl ring which is common to both ligands. We

Re: [ccp4bb] Can some utilities of CCP4 do the real-space refinement locally with the residue range explicitly specified?

2010-08-26 Thread Paul Emsley
On 25/08/10 23:24, Garib Murshudov wrote: However 1) coot uses 2mFo-DFc maps Typically yes, but it uses whatever Refmac (or other programs) provide (of course) 2) you should be able to feed any map you want to coot Yes. so it is nice place for experimenting this kind of calculation

Re: [ccp4bb] Lactose again

2010-08-17 Thread Paul Emsley
On 17/08/10 22:58, Rex Palmer wrote: In Refmac: Does anyone know if lactose should be designated as one component (Lat) or two components (Gal and Glc)? With Refmac, you can do it both ways.

Re: [ccp4bb] CCP4 Refmac

2010-08-02 Thread Paul Emsley
[Agree with Roger re: cif libs] If I may add a Coot tip, I'd recommend Extensions - Modelling - Add Other Solvent Molecules which make such operations somewhat more slick. Paul. On 02/08/10 16:13, Roger Rowlett wrote: Rex, Glycerol should be a Refmac-recognized ligand. If you use the

Re: [ccp4bb] covalent bond

2010-07-14 Thread Paul Emsley
On 14/07/10 12:56, Vandana Kukshal wrote: how to make covalent bond between ligand and protein residue by using CCp4 package JLigand http://www.ysbl.york.ac.uk/~pyoung/JLigand/JLigand.html p.s. Don't Reply if you are not following the same thread - doing so causes confusion to threaded

Re: [ccp4bb] Modified Arginine Coot and SHELX

2010-06-23 Thread Paul Emsley
On 23/06/10 14:40, Fatima wrote: Dear all, I'm finishing a refinement using SHELX and Coot (1.3A) and I have a modified Arginine. There’s a blob of positive density (9.04 and 7.01 sigma) binding NH2 in the 2 conformations. I think it could be a hydroxyl there. 1) How can I add that in Coot?

Re: [ccp4bb] JLigand Coot link

2010-06-08 Thread Paul Emsley
Briefly (and top-postingly), Coot does not draw covalent bonds between non-tandem residues. Coot will represent LINK records if they are in the PDB file. Coot will respect the links generated by JLigand if you try to do sphere refinement. The Coot -- JLigand internface will improve in the

Re: [ccp4bb] coot: rotate zone about arbitray point

2010-06-01 Thread Paul Emsley
Tim Gruene wrote: I would like to use Rotate/Translate Zone in coot for a single residue and set the centre of rotation at the nitrogen of the subsequent residue. Is there a way to achieve this with Coot Version 0.6.1? No [1]. Paul. [1] Practically no, but actually, it might be. However

Re: [ccp4bb] Converting cif-files into pdb-files / reading cif -files into coot

2010-06-01 Thread Paul Emsley
Christian Engel wrote: Dear All, I am looking for a ccp4 program that reads in cif-files and converts them into pdb-files, including the CRYST1 card. Can anybody suggest a solution? I didn't find any in ccp4i, e.g. the coordinate utilities. I also tried COOT to read in cif-files

Re: [ccp4bb] How to generate lib file for new ligand?

2010-05-13 Thread Paul Emsley
Vinson LIANG wrote: Dear all, I have fit my ligand into its density with coot. Then, I add the ligand into the protein's pdb and try to do refine with refmac5. First, the error comes, error message Refmac_5.5.0109: New ligand has been encountered. Stopping now

Re: [ccp4bb] Ligand Refinement

2010-05-12 Thread Paul Emsley
Larry Grant wrote: I am attempting to fit NAD to a 2.1 A lactate dehydrogenase structure I've built and I'm running into several problems: 1. I loaded NAD from the COOT monomer library and was able to fit roughly 2/3 of it into the density using the real space refine zone function but the

Re: [ccp4bb] geometry problems with sugars

2010-04-21 Thread Paul Emsley
Garib Murshudov wrote: As I see there is no chirality definition for NAG-ASN link (perhaps there should be but then people will be unhappy even more). Only reason i can see for this flattening is conflict between geometry and electron density. Your example shows that even if electron density

Re: [ccp4bb] geometry problems with sugars

2010-04-20 Thread Paul Emsley
tirumal wrote: Hi All, My question is concerning geometry of NAGs in a glycoprotein structure. Fire away... I recently solved the structure of a glycoprotein to 3 Å and modeled NAGs linked to Asn at 3 different places. NAGs and Asn-NAG links are refined in Phenix.refine as per the

Re: [ccp4bb] X-Ray films

2010-04-15 Thread Paul Emsley
Did I see a PyMol screenshot (or something very like it) at the beginning of Avatar? James Stroud wrote: Mike Carson claims that the spinning DNA in the computer monitor in Jurassic Park was the product of the Ribbons software package: http://www.cbse.uab.edu/carson/

Re: [ccp4bb] To model or not to model...

2010-04-14 Thread Paul Emsley
Eleanor Dodson wrote: In this lab there are as many takes on this as there are crystallographers I think! It seems to depend on personality - are you a wild optimist who traces connectivity at 0.5 Sigma - or a cautious soul who hates to be wrong.. Blimey, I think it's the other way round.

Re: [ccp4bb] How to upload ligand library in win coot

2010-03-23 Thread Paul Emsley
Hussain Bhukyagps wrote: i'm trying to solve the structure of protein with ligand. Can any one help me in uploading ligand library (to fit in the density) in WinCoot. This is a good starting point: http://www.majorgroove.org/questions/49/how-to-add-a-ligand-to-a-model (Coot depends on

Re: [ccp4bb] how to make covalent bond between ligand and protein residue in coot?

2010-03-15 Thread Paul Emsley
lei feng wrote: I am wondering how to make covalent bond in coot, between a modified substrate and regular protien residue I can not figure out how to make the bond. That is, perhaps, because making a bond is not up to Coot - it's a dictionary thing. Have a look here:

Re: [ccp4bb] Question about modeling SAM into a protein structure

2010-03-03 Thread Paul Emsley
Yuan Cheng wrote: I am trying to model a S-adenosylmethionine (SAM) molecule into the active site of a protein using the SAH (exists in the crystal structure) as the template. 2)Coot: I tried to superpose SAM to SAH in coot. Bot SSM superpose and LSQ superpose didn't work. when I did SSM

Re: [ccp4bb] coot.App from ccp4-6.1.3 release suddenly started segmentation-faulting and dumping core on OSX- how to troubleshoot

2010-03-02 Thread Paul Emsley
hari jayaram wrote: Hi I just started having segmentation faults with the coot downloaded from the ccp4 releases page for ccp4-6.1.3. This release was working quite well, and I even convinced a few people to stop fink-ing and just download the coot dmg from ccp4. The problem started after

Re: [ccp4bb] How to save LSQ output in coot

2010-02-28 Thread Paul Emsley
james09 pruza wrote: Dear all, I just wonder, How to save the LSQ output in coot. It is not clear what you mean by output. The transformed coordinates can be saved with File - Save Coordinates... The rotation matrix in both orthogonal and fractional form is written to the terminal. Paul.

Re: [ccp4bb] crystal contacts

2010-02-22 Thread Paul Emsley
amit sharma wrote: Apologies for a non-CCP4question. Aggh! Stop! Stop it! Stop apologising for using CCP4BB in the way it is supposed to be used! And not only that, this is not a non-CCP4 question. I have a structure of a dimeric molecule, where the interfaces between monomers is

Re: [ccp4bb] phi/psi angle display in coot

2010-02-19 Thread Paul Emsley
Ethan Merritt wrote: On Thursday 18 February 2010 14:48:57 Paul Emsley wrote: Ursula Schulze-Gahmen wrote: I am a new user of Coot and I haven't found an easy way of displaying the phi/psi angle of a specific residue while I am rebuilding. I found of course the Ramachandran plot, but i

Re: [ccp4bb] how to keep chastity of CCP4BB [was: Re: anomalous difference fourier maps, or how to keep chastity of CCP4BB]

2010-02-19 Thread Paul Emsley
The current remit of CCP4BB is protein crystallography. As such, contributions from Phenix developers are welcome. Having said that, if the question is about how to perform some operation(s) with CCP4 then they perhaps ought to be somewhat circumspect in their response. If after a week or so

Re: [ccp4bb] phi/psi angle display in coot

2010-02-18 Thread Paul Emsley
Ursula Schulze-Gahmen wrote: I am a new user of Coot and I haven't found an easy way of displaying the phi/psi angle of a specific residue while I am rebuilding. I found of course the Ramachandran plot, but i would like a way to display the main chain geometry of a specific residue. You

Re: [ccp4bb] regularize in Coot

2010-02-12 Thread Paul Emsley
Ursula Schulze-Gahmen wrote: I am a new user of Coot and I ran into problems with the regularize option that I cannot figure out. My model consists of 4 fragments that came out of Resolve. I noticed that the 5 C-terminal residues should actually be connected between 2 fragments in the middle of

Re: [ccp4bb] Alignment of AU?

2010-02-10 Thread Paul Emsley
Katja Schleider wrote: Hi everybody, I have a question concerning a sequence alignment with the sequences of my 4 molecules in the AU. Unfortunately I found out that the sequences of the 4 monomers do not match exactly. I used the program moleman and it showed me the different numbers of

Re: [ccp4bb] slow coot in mac 10.6

2010-02-10 Thread Paul Emsley
rui wrote: Hi, Dear All, I have a mac 10.4 with 4GB memory, I thought it should be pretty fast. However when I run coot, it's kind of slow. Even when I push the space key to go to next residue, I can feel it is really walking to the next residue. Is this normal or something maybe not set up

Re: [ccp4bb] Map transformation

2010-02-08 Thread Paul Emsley
Rana Refaey wrote: Hi all, I am trying to use the transform map command in coot but i am getting the following error 6:19: In expression (0.9956 -0.08709 -0.03537 ...)::6:19: Wrong type to apply: 0.9956 the command that i used was: (transform-map 13 (0.9956 -0.08709 -0.03537 -0.08702 -0.9962

Re: [ccp4bb] Coot segmentation fault

2010-01-15 Thread Paul Emsley
Regina Kettering wrote: I am running Coot prerelease dated Feb 2009 on a macbook, OS 10.6 (snow leopard). Prior to installing Reduce and Probe I had no problems, but I have been getting segmentation faults whenever I try to download a pdb and map from the EDS. Errors look something like:

Re: [ccp4bb] Announcement regarding PyMOL

2010-01-10 Thread Paul Emsley
aidong wrote: Although he made pymol a commercial software against scientific spirit [snip]... I'm sorry, but that is so breathtakingly inaccurate that I have to respond. If we can equate freedom to extend published ideas with scientific spirit then Warren was a pioneer of the

Re: [ccp4bb] editing phi and psi angles in coot

2010-01-04 Thread Paul Emsley
Sylvia Fanucchi wrote: Hi and Happy New Year to you all Hello Sylvia. I have a little question about editing phi and psi angles in coot. When I click on the residue to adjust, it brings up a Ramachandran plot with a single dot corresponding to the phi and psi angles of the residue

Re: [ccp4bb] Build the sugars in COOT

2009-12-30 Thread Paul Emsley
JXQI wrote: Dear All: Sorry for this off-topic subject. It's not off topic. CCP4BB is for protein crystallography. Discussions of crystallographic programs are particularly ON TOPIC! But so are media, viruses, vectors and buffers... Having said that, you might like to consider the Coot

Re: [ccp4bb] Coot pudding? (a.k.a N-linked carbohydrate addition)

2009-12-22 Thread Paul Emsley
If I can chip into this somewhat sacrilegiously-named thread 1) I *would* use real-space refinement :), specifically Sphere Refinement. You can dial down the density weight if needed, of course. 2) the documentation on refining carbohydrates in Coot has recently been updated

Re: [ccp4bb] regarding coot and loading an MTZ file

2009-12-17 Thread Paul Emsley
Francois Berenger wrote: When I run coot in order to read the experimental MTZ corresponding to the PDB I am viewing, [snip] I am afraid coot is refining my molecule instead of just displaying the map. Well, Refmac is - at Coot's request. This usually happens because Coot doesn't

Re: [ccp4bb] regarding coot and loading an MTZ file

2009-12-17 Thread Paul Emsley
Francois Berenger wrote: Paul Emsley wrote: Francois Berenger wrote: When I run coot in order to read the experimental MTZ corresponding to the PDB I am viewing, [snip] I am afraid coot is refining my molecule instead of just displaying the map. Well, Refmac

Re: [ccp4bb] Coot 0.6 Released

2009-12-10 Thread Paul Emsley
lei feng wrote: I am wondering , do we need uninstall the previous version of coot to install this? No. Many group use more than one version of Coot. Ah, but perhaps you mean WinCoot? My (limited) experience is that you can install right over the top of the old one. Paul.

Re: [ccp4bb] Retraction of 12 Structures

2009-12-10 Thread Paul Emsley
Tanner, John J. wrote: Some of you might be curious about the Ajees et al debacle that Jacob mentioned in his message. Here are two links: Nature Brief Communication that questioned the validity of one of Murthy's structures:

Re: [ccp4bb] Coot real space refine and clusters

2009-12-09 Thread Paul Emsley
kai...@caltech.edu wrote: first cudos to PaulKevin for the incredible speed that coot gets more and more useable as an allround building tool -thanks! Appreciated. I've had a 'problem' several times now with coot and proteins containing metal clusters. Is there a way to make the real

[ccp4bb] Coot 0.6 Released

2009-12-09 Thread Paul Emsley
We are please to announce the release of Coot-0.6 (including WinCoot) Source here: http://www.biop.ox.ac.uk/coot/software/source/releases/coot-0.6.tar.gz Binaries from here: http://www.biop.ox.ac.uk/coot/software/binaries/releases/ Paul. p.s. Sorry for the cross-posting, but it is apparent

Re: [ccp4bb] AMP link

2009-12-01 Thread Paul Emsley
Vandana Kukshal wrote: i want to link AMP covalently with lysine in my structure (phosphoamide bond)how i will do this in coot and refmac . in turbo there is option make bond but in this no option is there . The issue here is there there is no dictionary definition of the bond between

Re: [ccp4bb] Refining residues as rigid bodies

2009-12-01 Thread Paul Emsley
Jason Porta wrote: I am currently refining a 3 ang structure and would like to do rigid body refinement treating each residue as a separate rigid body. Here's how you'd do it in Coot, but I'd be surprised if this was better that the Fit Protein function already built in (you'll need

Re: [ccp4bb] Zalman monitor on Linux and Coot

2009-11-04 Thread Paul Emsley
I should add that I have only seen Joel Bard's Zalman monitor briefly. We tweaked the settings a bit to improve the representation in the following way: 1) use nvidia-settings to override application anti-aliasing - crank it up to 16x if you have a good graphics card 2) add to ~/.coot file

Re: [ccp4bb] experience with the new coot 0.5.2 and a couple of questions

2009-11-03 Thread Paul Emsley
lei feng wrote: comparing with the old version ( I used CCP4 6.0.2 on my windows xp computer and finished my Ph.D projects.), I found the new version of coot is kind of slow in moving to the next residue of the structure by hitting the space. Can we adjust this to make it faster? Yes.

Re: [ccp4bb] problems with molprobity in coot

2009-10-12 Thread Paul Emsley
Thomas Cleveland wrote: I just looked at the source code for reduce. It seems there is a global variable that gets returned from main(), ReturnCodeGlobal, which is set to 0 by default. However, further down in the code is this (in the processPDBfile function): // adjust cliques

Re: [ccp4bb] Question about the covalent Link between PLP Lysine

2009-10-09 Thread Paul Emsley
Sampath Natarajan wrote: I’m currently refining the structure (2.0 A) with a cofactor PLP. The PLP density is clearly indicates lysine residue is covalently bound with PLP cofactor. But I don’t know how to link the cofactor and lysine residue for further refinement. Any suggestions on how

Re: [ccp4bb] Nobel prize for chemistry 2009

2009-10-08 Thread Paul Emsley
A Leslie wrote: BB members may be interested to know that the 2009 Nobel prize for chemistry has been awarded to Venki Ramakrishnan, Tom Steitz and Ada Yonath for their structural work on the bacterial ribosome. FYI:

Re: [ccp4bb] Looking for a good review of successful SBDD.

2009-10-06 Thread Paul Emsley
Scott Pegan wrote: I am looking for a good review on SBDD that includes a few successful attempts. Anyone know one? Williams et al 10.1016/j.cbpa.2005.06.007 Paul.

Re: [ccp4bb] Alignment of Electron Density Map for structures that have different space groups

2009-09-07 Thread Paul Emsley
Milya Davlieva wrote: Dear all, I need to make a figure which needs to consist of 2 aligned pdb files and their electron density maps for the structures of two mutants (with different space groups). I'm able to do this when there are two structures that have the same space group. Could, you,

Re: [ccp4bb] How to determine water number?

2009-08-18 Thread Paul Emsley
AntonioLeung wrote: I am a novice working on protein structure. When I pick water using COOT, too many waters picked, filling in the whole cell. Too many - hmm. Did you, by any chance, peak-search a difference map without first changing the default sigma cut-off to (say) 3.5? Paul.

Re: [ccp4bb] Coot:findwaters in REFMAC

2009-07-30 Thread Paul Emsley
Huiying Li wrote: I used Coot:findwaters facility in REFMAC (CCP4 6.1.1) to add waters to the refined structure. Often for the well ordered water sites the routine added two water molecules in single water site, with their distance (~1 Angs) way shorter than allowed hydrogen bonding distance.

Re: [ccp4bb] CCP4 / Ubuntu 9.04 64-bit

2009-07-06 Thread Paul Emsley
Ed Pozharski wrote: So to answer your question, there is no decent way of fixing this without compiling coot. I agree. What worked for me (eventually) was to build coot using autobuilder scripts. This is not without caveat, since guile-1.8.5 fails to compile on Jaunty. I don't know if

Re: [ccp4bb] RMSD value is different from O and superpose

2009-07-05 Thread Paul Emsley
peter hudson wrote: Hello all I superposed the two different chain, which are two different subunits of the same structure which are different in conformation with two differen t programmes. 1) First is with O, with LSQ command, it gives the RMSD values for different chain is 1.5A for 108

Re: [ccp4bb] CCP4 / Ubuntu 9.04 64-bit

2009-07-04 Thread Paul Emsley
Thomas J Magliery PhD wrote: Is there some way to fix this without compiling Coot or re-installing with 32-bit Ubuntu? Instructions I found by googling for Ubuntu Coot 64 bit

Re: [ccp4bb] refmac and coot library file creation difficulty

2009-06-04 Thread Paul Emsley
James Murphy wrote: I need to model in tetrachloroaurate molecules into a structure, from our heavy atom soak of Potassium tetrachloroaurate. I created a pdb file by using chemdraw and exporting as an *.sdf and opening in pymol and saving as a *.pdb (attached) The method you used to

Re: [ccp4bb] [ccp4-dev]: sfall atmmap resolution

2009-05-21 Thread Paul Emsley
Zhong Ren wrote: *** For details on how to be removed from this list visit the *** ***CCP4 home page http://www.dl.ac.uk/CCP/CCP4/main.html*** Hi, I found the message below asking whether RESOLUTION keyword is affecting atmmap, but I found no answer. I copy that message in 2004 to

Re: [ccp4bb] [ccp4-dev]: sfall atmmap resolution

2009-05-21 Thread Paul Emsley
Paul Emsley wrote: GRID r*a*3 r *b*4 r*c*3 r=resolution(in Angstroms) Ooops - I mean: GRID a*3/r b*3/r c*3/r (plus rounding up of course) Paul.

Re: [ccp4bb] [Fwd: totheboard]

2009-05-19 Thread Paul Emsley
Sascha M. Marek wrote: Dear crystallographers! My basic question is, how can electron density maps be moved along with the respective PDB coordinates? If you have Coot, you can try Extensions - Maps - Transform map by LSQ model fit.

Re: [ccp4bb] Manipulating electron density

2009-05-11 Thread Paul Emsley
Jason Porta jpo...@unmc.edu 05/09/09 3:19 PM Hi everybody, Sorry if this message was already asked (I could not find it in the archives). I am making a figure of a recently solved protein structure including the electron density. I would like the electron density to cover only the

Re: [ccp4bb] Building PEG-400 in Coot

2009-04-22 Thread Paul Emsley
Partha Chakrabarti wrote: Hi, Could someone point me to the best ways of building a non standard ligand? I had PEG-400 in the cryo, and the density is about twice as long as the PEG that is in the monomer library. I can get the cif file for PEG-400 from prodrg (1PE). Just wondering what is

Re: [ccp4bb] open mask with coot

2009-04-22 Thread Paul Emsley
Just a cautionary note: It might be that (for historical crufty reasons) Coot will try to bite you if you try to read a CNS map with a .msk extension - giving it .msk.map should be fine. Paul. Kevin Cowtan wrote: Coot will read CNS maps. Is the CNS mask format different to the CNS map format?

Re: [ccp4bb] chiral volume target value

2009-04-04 Thread Paul Emsley
Hi Bernhard, In coot, the chiral volume is computed from the ideal bond lengths and angles using the unit cell trick already pointed out by George. (That's because Ralf explained to me how to do it at a phenix code camp). the esd is not defined in the monomer library. In coot, it is define

Re: [ccp4bb] Building structure in COOT

2009-04-01 Thread Paul Emsley
David Cobessi wrote: Liew Chong Wai wrote: Hi, Good day I am currently building my structure by using COOT. My protein is a tetramer protein and I have fit my protein sequence into one of the monomer of the homologous model. May I know how can I replace other monomer with the amended

Re: [ccp4bb] Adding Non-natural Base to RNA Model in Coot

2009-03-28 Thread Paul Emsley
Buz Barstow wrote: Dear All, I'd like to add substitute a natural base (adenine) for a non-natural base (2-aminopurine), in a molecular model of an RNA molecule. I'd like to do this with CCP4 and Coot. Could I ask for some help please? The CCP4 way would be to use sketcher and search for

Re: [ccp4bb] nad woes

2009-03-19 Thread Paul Emsley
Eleanor Dodson wrote: Even for NAD I think I would make my own new dictionary. I must say that I would not (in the general case that is, there may be an argument for doing so for NAD). There will be a price to pay at deposition time. To address your particular problem (and Ignoring the

Re: [ccp4bb] .phs file conversion

2009-03-05 Thread Paul Emsley
Paul Emsley wrote: And for those who like the command line to convert .res to .pdb (and have Coot): [see attached] Oh curses - sorry. Not everyone develops coot. s?\./coot-real?coot? Paul.

Re: [ccp4bb] Off topic: Coot and shared libraries

2009-02-27 Thread Paul Emsley
Partha Chakrabarti wrote: Hi, I am running a 64 bit Fedora 10 machine and having problems with coot, if i say ldd coot-real linux-gate.so.1 = (0x5000) libguilegtk-2.0.so.0 = not found libgthread-2.0.so.0 = /lib/libgthread-2.0.so.0 (0x00df8000) librt.so.1 = /lib/librt.so.1

Re: [ccp4bb] protein folds

2009-02-25 Thread Paul Emsley
Jayashankar wrote: Dear Folks, Dear gmail-user, The last novel proteins fold were from the yr 2007(pdb statistics), From 2007 to till date no novel fold has been identified, this mean the present 1283 fold are the final or should I wait, if so , with what criteria do I expect for a new

Re: [ccp4bb] restraints in refmac

2009-02-07 Thread Paul Emsley
riya doreen wrote: I have two ligands in my structure that I need to keep at a specific distance from each other. How can I specify this restraint in refmac ? LINK http://www.ysbl.york.ac.uk/~garib/refmac/docs/files/coordinates.html#pdb_link

Re: [ccp4bb] Problem during refinement

2009-01-27 Thread Paul Emsley
Eleanor Dodson wrote: ... Many of these are unlikely, and you may well correct them when rebuilding. However the pdb file output by COOT will retain the CISPEP records.. You need to check and edit these yourself.. For the record, I believe that this is no longer the case. Coot will only

Re: [ccp4bb] Replacement for arp_waters?

2009-01-20 Thread Paul Emsley
Roger Rowlett wrote: I will second noting the loss of arp_waters in CCP4 6.1. I know there is a find waters option in Coot 0.5.2 under Calculate...Other modeling tools, and perhaps this is adequate, but it doesn't seem to have as many options for fine-tuning as arp_waters did. Coot allows for

Re: [ccp4bb] Coot save file error under Mac OSX

2009-01-06 Thread Paul Emsley
Albert Guskov wrote: Dear all, I've installed coot with fink, everything works fine, except the fact I can not solve results of my work (that makes it totally senseless ;-)) The error I get is Gtk-WARNING **: Unable to find default local directory monitor type Could someone point me out what is

Re: [ccp4bb] COOT Problem

2008-12-13 Thread Paul Emsley
Ethan Lai wrote: Dear all, I have recently installed Coot version 0.5 on Fedora 9. However, when I tried to open a mtz file, the following error occurs. CCP4 library signal library_file:Bad mode (Error) raised in ccp4_file_readchar Any advices? Thanks! Something of a shot in

Re: [ccp4bb] disulfide bond in coot

2008-10-09 Thread Paul Emsley
Klaus Futterer wrote: Does anyone know how to prevent Coot from establishing a disulfide bond between two adjacent Cys residues? I have reason to suspect that the bond is (at least partially) reduced. It is not possible directly to stop Coot drawing the bond given your atoms. However, you

Re: [ccp4bb] Coot and OS X Leopard

2008-08-20 Thread Paul Emsley
Winter, G (Graeme) wrote: I have an OS X leopard machine which I would really like to get coot working on, but it appears to involve messing with the X system and / or fink, neither of which I really fancy. Now I appreciate that there is something broken about the X window (no idea what

Re: [ccp4bb] Superposition of maps in diferent spacegroups

2008-07-30 Thread Paul Emsley
Ronaldo Alves Pinto Nagem wrote: Dear CCP4 users, I was using MAPPROT from CCP4 package to rotate/translate an electron density map in order to superpose maps from different space group crystals. However, when applying the same operations (euler angles + translation OR rotation + translation

Re: [ccp4bb] Building NCS mate in Coot

2008-07-30 Thread Paul Emsley
Partha Chakrabarti wrote: While building from scratch in Coot (3A resolution), if I can supply NCS operators in CCP4 format, is it possible to display NCS related molecules in the same way as crystallographic symmetry related ones? External scheme script is fine if that is the way.. Yes. If

Re: [ccp4bb] Meaning of sigma level of electron density map?

2008-07-25 Thread Paul Emsley
P K wrote: I am new to the filed of crystallography. I am having trouble figuring out what exactly does sigma level of electron density map mean. When sigma level of a map is increased (say from 1.5 sigma to 2 sigma) why the map covering individual residues becomes less wide and more

Re: [ccp4bb] Coot and Hs

2008-06-19 Thread Paul Emsley
Dear Roberto, Roberto Steiner wrote: Dear all, a problem possibly at the coot/mmdb interface... Indeed. If one uploads a pdb file (from phenix.refine in the example below) that contains Hs into Coot and then writes it out (with or without any modification done on it) Coot shifts the HG2n

Re: [ccp4bb] CCP4 Coot on Ubuntu

2008-06-10 Thread Paul Emsley
john kryst wrote: Hi all !! Sorry for the off topic question. It's not off-topic. Has anyone tried installing CCP4 and coot in Ubuntu Heran Hardy 64 bit... I have been googling and tried the suggestions of Bill Martyn's page... but no success with the amd 64 bit machine.. all the

[ccp4bb] ANN: Pythonic MultiChart from Molprobity for WinCoot

2008-06-06 Thread Paul Emsley
Dear CCP4bb, (Not really for me to announce, but here you go...) Just to let you know (in case you missed it) that Molprobity server[1] is serving up ToDo lists that are compatible with WinCoot. Thanks to Bernhard Lohkamp and the Molprobity team. [1] http://molprobity.biochem.duke.edu/

Re: [ccp4bb] Problem with coot

2008-05-30 Thread Paul Emsley
Vellieux Frederic wrote: No, I don't have a residue 8... Since Add Terminal Residue is the only option to extend the chain (and we see density for the missing residues) we are at loss there So, you *do* have a residue 9 and 10 and want to add a residue 8. Did I understand correctly? If

Re: [ccp4bb] Cis/trans double bonds in refmac/coot

2008-05-22 Thread Paul Emsley
Dear Nic(holas), Nicholas Keep wrote: I have a structure with an unsaturated lipid in the active site, which according to the chemists has one cis and one trans double bond. I would expect these to be controlled by the torsion angles in the cif files. Yes, and a planar restraint (which is

Re: [ccp4bb] adjust ligand torsions in COOT

2008-05-19 Thread Paul Emsley
Christina Bourne wrote: Sorry to post a COOT question on CCP4, but the COOT page seems to be down at the moment(and I haven't yet signed up for COOTbb) I want to fit my ligand into density by moving it around rotatable bonds. I obtained the pdb file with Sketcher and have run it

Re: [ccp4bb] COOT ramachandran plot

2008-05-06 Thread Paul Emsley
In message [EMAIL PROTECTED] Yanming Zhang [EMAIL PROTECTED] writes: Hi, all, If I have a large molecule, say 2000 aa, the coot ramachandran plot will be lots of outliers. Now I want to do things one step at a time, i.e checking the outliers by residue ranges such as, 1--500, 501--1000, so

Re: [ccp4bb] Coot surfaces

2008-04-29 Thread Paul Emsley
Sickmier, Allen wrote: Hi All, Is there a way to draw surfaces in coot, or is there a nice associated program that will draw surfaces in coot. I know about the dotted surface but I was looking for more of a continuous surface. Like insight or pymol. Hi Allen, Yes there is a way (if

Re: [ccp4bb] problem in coot

2008-04-28 Thread Paul Emsley
Jayashankar wrote: Dear ccp4bb and Paul emsley, I have a problem in coot, I could clearly see the density for some small molecule that was present in the sample buffer. when I generate .cif from monomer sketch library from ccp4 and use same .cif in coot for real space refinement, the small

Re: [ccp4bb] Need help for supperimpose 2 homologous molecules

2008-04-12 Thread Paul Emsley
conancao wrote: Dear all: I have problem to supperimpose 2 homologous proteins(only one subunit is homologous) in coot.Could anybody give suggestion either using coot or other easily availabe software to superimpose homologous structures(pdb) and give a finial superimposed pdb or picture.

Re: [ccp4bb] coot extensions for residue mutation to Cbeta

2008-03-13 Thread Paul Emsley
Hello Byron. byron delabarre wrote: I'm looking for an easy way in coot to trim residues back to Cbeta. There is now. 1) Is there an easy way to do this, other than: click mutate, click residue, click trim to Cb, click mutate to ? Bleugh! 2) I wrote a script but couldn't get it

Re: [ccp4bb] superimpose two maps

2008-03-03 Thread Paul Emsley
Yanming Zhang wrote: Hello, I did the replacement soaking and it was successful. Now I want to superimpose the two maps to show (I hate to show off but I have to) the map diffrence of the ligand region to demonstrate that the replacement soaking was a success. Is there a way to superimpose

Re: [ccp4bb] torsion restraints COOT

2008-02-27 Thread Paul Emsley
Hi Brenda, Brenda Patterson wrote: I am doing molecular replacement with a model of sequence identity 42%. If you used a CCP4 automated MR tool to generate your model, then the [Post MR] Fill Partial Residues can conveniently restore side-chains that have been Schwarzenbachered. Have

Re: [ccp4bb] Solved: PDB file column-cut-paste issues

2008-02-07 Thread Paul Emsley
Raji Edayathumangalam wrote: Thanks everyone for all your suggestions. What's the issue? Each residue has one CSV value (per residue value) and the PDB line contains many lines of B-values per residue. This would leave us with no easy one-to-one line correlation between the B-value column and

Re: [ccp4bb] Coot for Fedora Core 8?

2008-01-17 Thread Paul Emsley
Dear F8 Cooters, For the record, I'd recommend the stable release. You can even try the Fedora-8 build: http://www.ysbl.york.ac.uk/~emsley/software/binaries/stable/coot-0.4.1-binary-Linux-i386-fedora-8.tar.gz Paul. Petr Kolenko wrote: Hi Fred, we use this version and we did not have any

Re: [ccp4bb] coot-bones not showing

2007-12-01 Thread Paul Emsley
Dear Bernhard, Bernhard Rupp wrote: I am trying to make a few high quality shots with Coot. There are 2 problems I am stuck with: 1) The bones do not show up when I make a screen shot from the draw menu to raster3d Indeed. Also symmetry atoms, atom labels, generic labels and graphics

Re: [ccp4bb] coot CNS maps and looking for blobs

2007-12-01 Thread Paul Emsley
byron delabarre wrote: I'm having troubles with the wonderful 'unmodelled blobs' feature in coot when I use a CNS map. I am using the 0.4 prerelease full prebuilt for unix (running FC5). The 0.3.3 release didn't seem to be working properly when reading in CNS maps (crashed everytime).

Re: [ccp4bb] Annoying coot issue

2007-11-26 Thread Paul Emsley
James Stroud wrote: I finked the 0.4 pre-release. It seems to work. Good. Do use wm_ffm for a less irritating experience. I think the binaries are broken, I think so too. Apple broke them. AFAICS. so don't waste your time with them. That is more or less the advice in the Coot FAQ.

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