- Chimera-users - RBVI Mailing Lists

Error with color byattribute
by svle＠tiscali.it 13 Apr '25

13 Apr '25

Hi, I'm using the Attribute Assignment Files tutorial with the commands: open [1] 1pho open [2] kdHydrophobicity.defattr [3] color byattribute [4] kdHydrophobicity palette ^RdYlBu select [5] ::kdHydrophobicity>2.0 I've only substituted 1pho with 1caz. For the command: color byattribute [6] kdHydrophobicity palette ^RdYlBu I receive the error "color byattribute is undefined" with different version of chimera. Any suggestions? Thanks. Saverio

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Exporting PDB in correct coordinate system
by James Nettles 11 Apr '25

11 Apr '25

Hello, I have built a Chimera model of N-term and C-term folding associated with a particular dimeric crystal structure associated with HCV. The crystal structure (1zh1) is our reference and we identified theoretical low-energy folds that correlate well with our biological data. We want to be able to upload pdb’s of our folding models with the data presented in the paper so that readers can also see the interactions in 3D. I used the writePDB function and chose to Save relative to 1zh1 in Model Panel, but the results come out misaligned. I’m obviously doing something wrong, have tried various things but have not been able to figure this out. Any tips? Thanks, Jim _____________________ James Nettles, PhD nettlesconsulting(a)gmail.com +01.404.966.4617

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Save PDBs relative to each other
by Elaine Meng 11 Apr '25

11 Apr '25

On Apr 11, 2025, at 9:35 AM, James Nettles <nettlesconsulting(a)gmail.com> wrote: > > Hi Elaine, I tried submitting a new question to the list, but received a response that I’m not a list member. > > I am trying to output some models in PDB format and am having problems getting the coordinates of the sports to align properly when read back in. > > I haven’t been able to figure what I'm doing wrong. > > Your help will be appreciated. > > Jim Hi Jim, That message is probably caused by sending the message from a different address than what is signed up to the list. If so, your question has to be approved by the moderator (not me) but usually it is within a day. Otherwise we would be inundated with spam messages from addresses that aren't list members. Re your question: If you moved one model relative to the other and want to maintain their relationship, you need to use the save "relative" option. Doesn't matter which model is relative to which, as long as they are all relative to the same model. This is in both the File... Save dialog and the "write" command. <https://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/midas/write.html> These are the address for managing list subscriptions (Chimera and ChimeraX users) <https://mail.cgl.ucsf.edu/mailman/mailman3/lists/chimera-users.cgl.ucsf.edu/> <https://mail.cgl.ucsf.edu/mailman/mailman3/lists/chimerax-users.cgl.ucsf.ed…> ChimeraX has an analogous relative saving option for PDB files in both the File... Save dialog and the "save" command (instead of Chimera's "write" command). Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Resource for Biocomputing, Visualization, and Informatics Department of Pharmaceutical Chemistry University of California, San Francisco

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Inquiry about Using UCSF Chimera for Biology Olympiad
by Oliwier Różański 02 Apr '25

02 Apr '25

Dear UCSF Chimera Team, I am a student participating in the *Biology Olympiad* and would like to ask if I am allowed to use *UCSF Chimera* for this competition. Could you please confirm if this is permitted and if there are any specific licensing requirements? Thank you for your assistance.

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Re: UCSF Chimera Download
by Elaine Meng 01 Apr '25

01 Apr '25

The recommended address for asking questions about Chimera is chimera-users(a)cgl.ucsf.edu <mailto:chimera-users@cgl.ucsf.edu> ... you do not need to send another message, I have CC'd that address on this message so that somebody else can answer. I don't know the details of Windows download. My only guess is to wait for a few minutes to be sure the download is finished before you try to open it. Maybe there is a temporary filename for the partial download that changes after the download is complete. Regards, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Resource for Biocomputing, Visualization, and Informatics Department of Pharmaceutical Chemistry University of California, San Francisco > On Mar 31, 2025, at 2:52 PM, Ki Kim <pkhkim(a)gmail.com> wrote: > > Hello, > I am trying to download and install the UCSF Chimera Program. I used the download site as shown below: > > > This is what I have in my download folder: > > > Now, this doesn;t seem to be the right exe file. Did I do something wrong? > I have a Window 11 and 64-bit. > Thank you for your help. > Ki > >

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registration
by YELIZ KAYA 12 Mar '25

12 Mar '25

I registered to the Chimera program with my address yeliz.kaya(a)iuc.edu.tr. Can I find out if I am registered to the Chimera program? Thank you. Assoc. Prof. Dr. Yeliz KAYA IUC Chemistry Department -- *İSTANBUL ÜNİVERSİTESİ-CERRAHPAŞA <https://www.iuc.edu.tr/tr/_>* Yasal Uyarı: <https://bilgiislem.iuc.edu.tr/tr/content/e-posta-hizmetleri/%E2%96%BA-e-pos…> Bu e-posta ve beraberinde iletilen bütün dosyalar sadece göndericisi tarafından alınması amaçlanan yetkili gerçek ya da tüzel kişinin kullanımı içindir. Eğer söz konusu yetkili alıcı değilseniz bu e-postanın içeriğini açıklamanız, kopyalamanız, yönlendirmeniz ve kullanmanız kesinlikle yasaktır ve bu e-postayı derhal silmeniz gerekmektedir. İSTANBUL ÜNİVERSİTESİ-CERRAHPAŞA bu e-postanın içerdiği bilgilerin doğruluğu veya eksiksiz olduğu konusunda herhangi bir garanti vermemektedir. Bu nedenle bu bilgilerin ne şekilde olursa olsun içeriğinden, iletilmesinden, alınmasından ve saklanmasından sorumlu değildir. Bu e-postadaki görüşler yalnızca gönderen kişiye aittir ve İSTANBUL ÜNİVERSİTESİ-CERRAHPAŞA'nın görüşlerini yansıtmayabilir. *ISTANBUL UNIVERSITY-CERRAHPASA <https://www.iuc.edu.tr/tr/_>* Disclaimer <https://bilgiislem.iuc.edu.tr/tr/content/e-posta-hizmetleri/%E2%96%BA-e-pos…>: This e-mail and any files transmitted with it are confidential and intended solely for the use of the individual or entity to whom they are addressed. If you are not the intended recipient you are hereby notified that any dissemination, forwarding, copying or use of any of the information is strictly prohibited, and the e-mail should immediately be deleted. ISTANBUL UNIVERSITY-CERRAHPASA makes no warranty as to the accuracy or completeness of any information contained in this e-mail and hereby excludes any liability of any kind for the information contained therein or for the information transmission, reception, storage or use of such in any way whatsoever. The opinions expressed in this e-mail may belong to the sender alone and may not necessarily reflect the opinions of ISTANBUL UNIVERSITY-CERRAHPASA.

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Problem downloading PDBs in Chimera
by Clarke, Oliver 10 Mar '25

10 Mar '25

Hi, Since this weekend, I have been unable to download PDBs from within Chimera (using "open" or Fetch by ID). The same PDBs load fine in ChimeraX or when downloaded manually. Cached PDBs load fine. Cheers Oli

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Setting partial charges to a protein gives same charges in both Gasteiger and AM1-BCC methods. Is that corrects?
by teralexei＠proton.me 03 Mar '25

03 Mar '25

Dear colleagues, calculation of partial charges in Chimera looks to work improperly in my hands. After addcharge or dokprep procedures, independent on method used (am1-bcc or Gasteiger), mol2 files are just the same: @<TRIPOS>MOLECULE .... PROTEIN AMBER ff14SB @<TRIPOS>ATOM 1 N -76.5030 6.5380 -16.5070 N.4 1 ARG 0.1305 2 CA -75.2450 7.2900 -16.2110 C.3 1 ARG -0.0223 .... The problem persist in both Chimera 1.17.3 and ChimeraX. The latter gives even "NO_CHARGES" comment in both (am1-bcc and Gasteiger) cases: @<TRIPOS>MOLECULE .... PROTEIN NO_CHARGES @<TRIPOS>ATOM 1 N -76.5030 6.5380 -16.5070 N.4 1 ARG 0.1305 2 CA -75.2450 7.2900 -16.2110 C.3 1 ARG -0.0223 .... I am not an expert in molecular modeling, sorry. But I think that I am doing something wrong. Could you please help me with setting charges properly? Thank you in advance! PS. I am a newbie here. Please don't hurt me too much. Yours sincerely, Al.

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registration
by YELIZ KAYA 27 Feb '25

27 Feb '25

Dear Sir, As I have attached the image, I registered to the Chimera program. However, I did not receive any e-mail. Can you help me with this? Thank you. Assoc. Prof. Dr. Yeliz KAYA IUC Chemistry Department -- *İSTANBUL ÜNİVERSİTESİ-CERRAHPAŞA <https://www.iuc.edu.tr/tr/_>* Yasal Uyarı: <https://bilgiislem.iuc.edu.tr/tr/content/e-posta-hizmetleri/%E2%96%BA-e-pos…> Bu e-posta ve beraberinde iletilen bütün dosyalar sadece göndericisi tarafından alınması amaçlanan yetkili gerçek ya da tüzel kişinin kullanımı içindir. Eğer söz konusu yetkili alıcı değilseniz bu e-postanın içeriğini açıklamanız, kopyalamanız, yönlendirmeniz ve kullanmanız kesinlikle yasaktır ve bu e-postayı derhal silmeniz gerekmektedir. İSTANBUL ÜNİVERSİTESİ-CERRAHPAŞA bu e-postanın içerdiği bilgilerin doğruluğu veya eksiksiz olduğu konusunda herhangi bir garanti vermemektedir. Bu nedenle bu bilgilerin ne şekilde olursa olsun içeriğinden, iletilmesinden, alınmasından ve saklanmasından sorumlu değildir. Bu e-postadaki görüşler yalnızca gönderen kişiye aittir ve İSTANBUL ÜNİVERSİTESİ-CERRAHPAŞA'nın görüşlerini yansıtmayabilir. *ISTANBUL UNIVERSITY-CERRAHPASA <https://www.iuc.edu.tr/tr/_>* Disclaimer <https://bilgiislem.iuc.edu.tr/tr/content/e-posta-hizmetleri/%E2%96%BA-e-pos…>: This e-mail and any files transmitted with it are confidential and intended solely for the use of the individual or entity to whom they are addressed. If you are not the intended recipient you are hereby notified that any dissemination, forwarding, copying or use of any of the information is strictly prohibited, and the e-mail should immediately be deleted. ISTANBUL UNIVERSITY-CERRAHPASA makes no warranty as to the accuracy or completeness of any information contained in this e-mail and hereby excludes any liability of any kind for the information contained therein or for the information transmission, reception, storage or use of such in any way whatsoever. The opinions expressed in this e-mail may belong to the sender alone and may not necessarily reflect the opinions of ISTANBUL UNIVERSITY-CERRAHPASA.

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UCSF chimera problems when fetching PDB id's
by Charles-Alexandre Mattelaer 26 Feb '25

26 Feb '25

Hi all I just wanted to ask if it is normal my Chimera installs have begun throwing errors when fetching PDB’s by ID (eg 1EHZ)? It does work for other PDB codes, eg 6NP2. I used to do this regularly but since a few days I have noticed these errors pop up. It typically returns: “Error reading $PDBcode: No such id: $PDBcode” I am aware Chimera is deprecated and not supported anymore, but I used it for simple tasks eg Autodock Vina which is not supported in ChimeraX and teaching thereof. Kind regards Charles-Alexandre

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I would like to inquire about the way to make the ligand file pdbqt.
by Healer Choi 20 Feb '25

20 Feb '25

Dear UCSF Hello, I'm Choi Hwan. I'm a college student majoring in molecular design research in Korea. I'm inquiring about a problem in the process of making a pdbqt file during the research project. First of all, the contents are as follows. I made a total of two ligand.pdbqt. (1) Called Lingand(4YZN) to chimera as sdf file and ran autodock vina. That way, I can see that 4YZN.pdb and 4YZN.pdbqt are created. (2) We also used Autodock tools to make 4YZN.pdbqt of 4YZN.pdb generated in the process above. Autodock tools used here directly used prepare_ligand4.py in the path where chimera was installed. As a result, the format of the three pdbqt made was different. The 4YZN.pdbqt made in chimera had 6 active torsions and the 4YZN.pdbqt made using Autodock tools had 7 active torsions. The result was that the vina docking results were different. As a result of docking, the (1) pdbqt made in chimera was better suited for vina docking. I want to create the pdbqt format generated by chimera. Since we need to make a large amount of compound into pdbqt, could you tell me how to get pdbqt without using chimera GUI? I am using linux. Or I would like to know if I missed anything in the process of making sdf -> pdb -> pdbqt in chimera. (using chimera 1.17.3)

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script for clashes
by valerio chiarini 18 Feb '25

18 Feb '25

Dear Responsible, I am working on a script that should iterate through several structures, check the structures for clashes among all atoms, and eliminate the pdb in any clashes are found. Here is what I have worked out so far: # -*- coding: utf-8 -*- import os from chimera import runCommand as rc from chimera import replyobj import chimera # Specify folder folder_path = "/gporq3/store_0/usr/chiarini/chroma/chroma/" # String to be found search_string = "xxx" # List of files in the folder file_names = [fn for fn in os.listdir(folder_path) if fn.endswith(".pdb")] print("File trovati nella cartella:" + str(file_names)) # Loop on every file containing 'search_string' in the name for pdb_file in file_names: if search_string in pdb_file: pdb_path = os.path.join(folder_path, pdb_file) # Open the PDB rc("open {}".format(pdb_path)) # Calculates clashes rc("findclash") rc("wait") # Verify if any clashes are found clashes = chimera.clashClashList() if clashes: # If clashes are found eliminates the file os.remove(pdb_path) print("Clash trovati, il file {} è stato eliminato.".format(pdb_file)) else: # If no clash, exit normally print("Nessun clash trovato per {}.".format(pdb_file)) But no analisys is done at all. I have been searching through the script page (https://www.rbvi.ucsf.edu/trac/chimera/wiki/Scripts) in order to found some clue on this function but so far I have found none. Could you help me on this issue? Thank you in advance Valerio Chiarini

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smart boards or mobile devices
by Wendy Tomamichel 13 Feb '25

13 Feb '25

Good afternoon. We have a VIBE board that we would like to utilize your software for. The only issue is that it is a smart board that can't download traditional software. Do you have a software download that I could try to see if it could work? Thank you! Wendy -- Wendy Tomamichel DePauw Chemistry Lab Manager Julian Science and Mathematics Center 2 E. Hanna St. Room 348 Greencastle, IN 46135 765-658-4606

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Chimera 1.X PDB downloads are broken
by Eric Pettersen 12 Feb '25

12 Feb '25

Hi all, The RCSB made a change to their web site this morning that broke the fetching of PDB files by ID code in Chimera. We have committed a fix to Chimera that re-enables PDB fetching, and that fix will be in tomorrow's daily build. Note that this problem only really affects you if you are trying to access PDB files you've never used before, because Chimera caches fetched PDB files on your machine. We hope to make a production release that incorporates this fix sooner rather than later, but aren't yet sure exactly when that will be. --Eric Eric Pettersen UCSF Computer Graphics Lab

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Contributor
by Roy, Raj (MU-Student) 12 Feb '25

12 Feb '25

Dear Concern, I have used chimera for a long time, and I was wondering if I can contribute with some scripts/python code that can make chimera more beneficial to others. Regards, Raj Shekhor Roy PhD Student Electrical Engineering and Computer Science (EECS) Department University of Missouri - Columbia Email: rsr3gt(a)umsystem.edu Phone (Cell): 573-814-9512

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script for clashes
by chiarini＠takisbiotech.it 12 Feb '25

12 Feb '25

Dear Responsible, I am working on a script that should iterate through several structures, check the structures for clashes among all atoms, and eliminate the pdb in any clashes are found. Here is what I have worked out so far: # -*- coding: utf-8 -*- import os from chimera import runCommand as rc from chimera import replyobj import chimera # Specify folder folder_path = "/gporq3/store_0/usr/chiarini/chroma/chroma/" # String to be found search_string = "xxx" # List of files in the folder file_names = [fn for fn in os.listdir(folder_path) if fn.endswith(".pdb")] print("File trovati nella cartella:" + str(file_names)) # Loop on every file containing 'search_string' in the name for pdb_file in file_names: if search_string in pdb_file: pdb_path = os.path.join(folder_path, pdb_file) # Open the PDB rc("open {}".format(pdb_path)) # Calculates clashes rc("findclash") rc("wait") # Verify if any clashes are found clashes = chimera.clashClashList() if clashes: # If clashes are found eliminates the file os.remove(pdb_path) print("Clash trovati, il file {} C( stato eliminato.".format(pdb_file)) else: # If no clash, exit normally print("Nessun clash trovato per {}.".format(pdb_file)) But no analisys is done at all. I have been searching through the script page (https://www.rbvi.ucsf.edu/trac/chimera/wiki/Scripts) in order to found some clue on this function but so far I have found none. Could you help me on this issue? Thank you in advance -- Dr. Valerio Chiarini _Senior Scientist_ Proteins & Monoclona Antibodies Department b Takis Biotech c/o Tecnopolo Via di Castel Romano, 100 00128 Rome, Italy Tel.: +39 06-50576077 Fax: +39 06-50576710 Email: chiarini(a)takisbiotech.it Web: http://www.takisbiotech.it 196/03_ _Le informazioni contenute in questa comunicazione e gli eventuali documenti allegati hanno carattere confidenziale, sono tutelate dal segreto professionale e sono ad uso esclusivo del destinatario. Nel caso questa comunicazione Vi sia pervenuta per errore, Vi informiamo che la sua diffusione e riproduzione C( contraria alla legge e preghiamo di darci prontamente avviso e di cancellare quanto ricevuto. __Grazie._ _This e-mail message and any files transmitted with it are subject to attorney-client privilege and contain confidential information intended only for the person(s) to whom it is addressed. If you are not the intended recipient, you are hereby notified that any use or distribution of this e-mail is strictly prohibited: please notify the sender and delete the original message. __Thank you._

1 0

key command
by Fabian Glaser 03 Feb '25

03 Feb '25

Hi, We would be interested to add more than one key color bar in the same chimerax session. But we noticed the key command allows only one color key can be present at a time. Is there a way to add more than one color key in the same session? Thanks a lot, Fabian Fabian Glaser, PhD Technion Centre for Structural Biology (TCSB), Computational Section, Head Technion Human Health Initiative (THHI) Technion - Israel Institute of Technology, Haifa, Israel fglaser(a)technion.ac.il +972 (0)48293701

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Charges of 0.0 were assigned to the unknown atoms
by fateme haghighi 30 Jan '25

30 Jan '25

Hi, I tried to do docking with Chimera, but I aced an error. The process I used is: Tools - structure binding- dock prep -uncheck write mol2 file ok next step add Gasteiger charge ok I used several frames of a MD simulation of modelled 3CQU6 protein, in water for Docking and I faced the same error for all pdb files. Please let me know how to resolve the problem. Thank you in advanced Model 0 (frame_1001000_model1.pdb) appears to be a protein without secondary structure assignments. Automatically computing assignments using 'ksdssp' and parameter values: energy cutoff -0.5 minimum helix length 3 minimum strand length 3 Use command 'help ksdssp' for more information. Residues with incomplete side chains: ILE 6 ILE 19 ILE 36 ILE 74 ILE 75 ILE 84 ILE 103 ILE 165 ILE 180 ILE 186 ILE 257 ILE 288 ILE 290 ILE 300 ILE 361 ILE 366 ILE 402 ILE 411 ILE 447 ILE 449 Replacing each by 'swapaa same (residue atom spec) lib Dunbrack preserve True' ILE 6: phi -77.4, psi 129.6 trans Chi angles for ILE 6: -55.1 ILE 19: phi -78.2, psi 162.7 trans Chi angles for ILE 19: 76.7 ILE 36: phi -122.2, psi 128.4 trans Chi angles for ILE 36: -55.1 ILE 74: phi -136.5, psi 119.3 trans Chi angles for ILE 74: -40.3 ILE 75: phi -110.2, psi 156.4 trans Chi angles for ILE 75: 61.0 ILE 84: phi -109.4, psi 143.1 trans Chi angles for ILE 84: -158.3 ILE 103: phi -57.4, psi -37.7 trans Chi angles for ILE 103: -68.6 ILE 165: phi -131.8, psi 170.4 trans Chi angles for ILE 165: 60.6 ILE 180: phi -125.3, psi 108.1 trans Chi angles for ILE 180: -55.2 ILE 186: phi -93.0, psi 145.1 trans Chi angles for ILE 186: 56.5 ILE 257: phi -67.9, psi -35.9 trans Chi angles for ILE 257: -60.0 ILE 288: phi -112.5, psi 145.4 trans Chi angles for ILE 288: 62.8 ILE 290: phi -94.7, psi 123.7 trans Chi angles for ILE 290: -48.4 ILE 300: phi -73.4, psi 134.5 trans Chi angles for ILE 300: -66.4 ILE 361: phi -79.0, psi -30.9 trans Chi angles for ILE 361: -176.4 ILE 366: phi -127.0, psi 128.1 trans Chi angles for ILE 366: -63.8 ILE 402: phi -61.0, psi -39.2 trans Chi angles for ILE 402: -52.7 ILE 411: phi -89.8, psi 134.0 trans Chi angles for ILE 411: -65.6 ILE 447: phi -79.9, psi 129.4 trans Chi angles for ILE 447: -42.2 ILE 449: phi -73.8, psi 174.9 trans Chi angles for ILE 449: 72.4 Applying ILE rotamer (chi angles: 63.1 170.6) to ILE 19 Applying ILE rotamer (chi angles: -174.1 70.6) to ILE 84 Applying ILE rotamer (chi angles: -60.3 -60.9) to ILE 300 Applying ILE rotamer (chi angles: -56.7 92.3) to ILE 74 Applying ILE rotamer (chi angles: -57.1 -63.4) to ILE 36 Applying ILE rotamer (chi angles: 62.2 171.6) to ILE 165 Applying ILE rotamer (chi angles: -68.1 168.5) to ILE 402 Applying ILE rotamer (chi angles: -67.0 169.0) to ILE 257 Applying ILE rotamer (chi angles: 62.3 170.5) to ILE 449 Applying ILE rotamer (chi angles: -162.1 168.1) to ILE 361 Applying ILE rotamer (chi angles: 61.8 170.9) to ILE 186 Applying ILE rotamer (chi angles: 60.6 171.1) to ILE 288 Applying ILE rotamer (chi angles: 61.7 170.9) to ILE 75 Applying ILE rotamer (chi angles: -61.1 170.2) to ILE 290 Applying ILE rotamer (chi angles: -58.4 -66.3) to ILE 366 Applying ILE rotamer (chi angles: -62.9 169.7) to ILE 6 Applying ILE rotamer (chi angles: -68.1 168.5) to ILE 103 Applying ILE rotamer (chi angles: -58.8 172.2) to ILE 180 Applying ILE rotamer (chi angles: -62.9 169.7) to ILE 447 Applying ILE rotamer (chi angles: -62.1 169.6) to ILE 411 No SEQRES records for frame_1001000_model1.pdb (#0) principal chain; guessing terminii instead Chain-initial residues that are actual N terminii: MET 1 Chain-initial residues that are not actual N terminii: Chain-final residues that are actual C terminii: ALA 480 Chain-final residues that are not actual C terminii: 389 hydrogen bonds Hydrogens added Charge model: AMBER ff14SB Non-standard atom names: LEU HN (LEU 12 HN, LEU 28 HN, LEU 29 HN + 38 others) MET HN2 (MET 1 HN2) ASN HN (ASN 31 HN, ASN 53 HN, ASN 54 HN + 10 others) GLY HN (GLY 10 HN, GLY 16 HN, GLY 33 HN + 27 others) SER HN (SER 2 HN, SER 56 HN, SER 122 HN + 20 others) SER HG1 (SER 2 HG1, SER 56 HG1, SER 122 HG1 + 20 others) ARG HC (ARG 15 HC, ARG 23 HC, ARG 25 HC + 27 others) MET HN3 (MET 1 HN3) ARG 3HC (ARG 15 3HC, ARG 23 3HC, ARG 25 3HC + 27 others) ARG 6HC (ARG 15 6HC, ARG 23 6HC, ARG 25 6HC + 27 others) CYS HN (CYS 60 HN, CYS 77 HN, CYS 224 HN + 4 others) ARG 4HC (ARG 15 4HC, ARG 23 4HC, ARG 25 4HC + 27 others) TYR HN (TYR 18 HN, TYR 26 HN, TYR 38 HN + 15 others) ILE HN (ILE 6 HN, ILE 19 HN, ILE 36 HN + 17 others) ARG HN (ARG 15 HN, ARG 23 HN, ARG 25 HN + 27 others) VAL HN (VAL 4 HN, VAL 7 HN, VAL 45 HN + 25 others) TRP HN (TRP 11 HN, TRP 22 HN, TRP 80 HN + 4 others) PHE HN (PHE 27 HN, PHE 35 HN, PHE 55 HN + 24 others) LYS HN (LYS 8 HN, LYS 14 HN, LYS 20 HN + 33 others) ARG 2HC (ARG 15 2HC, ARG 23 2HC, ARG 25 2HC + 27 others) ARG 1HC (ARG 15 1HC, ARG 23 1HC, ARG 25 1HC + 27 others) ASP HN (ASP 3 HN, ASP 32 HN, ASP 44 HN + 25 others) HIS HN (HIS 13 HN, HIS 89 HN, HIS 143 HN + 10 others) MET HN1 (MET 1 HN1) ARG 5HC (ARG 15 5HC, ARG 23 5HC, ARG 25 5HC + 27 others) ARG HH (ARG 15 HH, ARG 15 HH, ARG 15 HH + 117 others) CYS HG1 (CYS 60 HG1, CYS 77 HG1, CYS 224 HG1 + 4 others) ALA HN (ALA 5 HN, ALA 50 HN, ALA 58 HN + 22 others) GLU HN (GLU 9 HN, GLU 17 HN, GLU 40 HN + 46 others) ALA OT1 (ALA 480 OT1) MET HN (MET 63 HN, MET 118 HN, MET 134 HN + 12 others) GLN HN (GLN 43 HN, GLN 47 HN, GLN 59 HN + 14 others) THR HN (THR 21 HN, THR 34 HN, THR 65 HN + 27 others) ALA OT2 (ALA 480 OT2) Total charge for #0: -206.220 The following residues had non-integral charges: MET 1 0.4048 SER 2 -0.6994 ASP 3 -1.2936 VAL 4 -0.2719 ALA 5 -0.2719 ILE 6 -0.2719 VAL 7 -0.2719 LYS 8 0.7253 GLU 9 -1.2936 GLY 10 -0.2719 TRP 11 -0.2719 LEU 12 -0.2719 HIS 13 0.7253 LYS 14 0.7253 ARG 15 -1.4817 GLY 16 -0.2719 GLU 17 -1.2936 TYR 18 -0.2719 ILE 19 -0.2719 LYS 20 0.7253 THR 21 -0.2719 TRP 22 -0.2719 ARG 23 -1.4817 ARG 25 -1.4817 TYR 26 -0.2719 PHE 27 -0.2719 LEU 28 -0.2719 LEU 29 -0.2719 LYS 30 0.7253 ASN 31 -0.2719 ASP 32 -1.2936 GLY 33 -0.2719 THR 34 -0.2719 PHE 35 -0.2719 ILE 36 -0.2719 GLY 37 -0.2719 TYR 38 -0.2719 LYS 39 0.7253 GLU 40 -1.2936 ARG 41 -1.4817 GLN 43 -0.2719 ASP 44 -1.2936 VAL 45 -0.2719 ASP 46 -1.2936 GLN 47 -0.2719 ARG 48 -1.4817 GLU 49 -1.2936 ALA 50 -0.2719 LEU 52 -0.2719 ASN 53 -0.2719 ASN 54 -0.2719 PHE 55 -0.2719 SER 56 -0.6994 VAL 57 -0.2719 ALA 58 -0.2719 GLN 59 -0.2719 CYS 60 -1.2719 GLN 61 -0.2719 LEU 62 -0.2719 MET 63 -0.2719 LYS 64 0.7253 THR 65 -0.2719 GLU 66 -1.2936 ARG 67 -1.4817 ARG 69 -1.4817 ASN 71 -0.2719 THR 72 -0.2719 PHE 73 -0.2719 ILE 74 -0.2719 ILE 75 -0.2719 ARG 76 -1.4817 CYS 77 -1.2719 LEU 78 -0.2719 GLN 79 -0.2719 TRP 80 -0.2719 THR 81 -0.2719 THR 82 -0.2719 VAL 83 -0.2719 ILE 84 -0.2719 GLU 85 -1.2936 ARG 86 -1.4817 THR 87 -0.2719 PHE 88 -0.2719 HIS 89 0.7253 VAL 90 -0.2719 GLU 91 -1.2936 THR 92 -0.2719 GLU 94 -1.2936 GLU 95 -1.2936 ARG 96 -1.4817 GLU 97 -1.2936 GLU 98 -1.2936 TRP 99 -0.2719 THR 100 -0.2719 THR 101 -0.2719 ALA 102 -0.2719 ILE 103 -0.2719 GLN 104 -0.2719 THR 105 -0.2719 VAL 106 -0.2719 ALA 107 -0.2719 ASP 108 -1.2936 GLY 109 -0.2719 LEU 110 -0.2719 LYS 111 0.7253 LYS 112 0.7253 GLN 113 -0.2719 GLU 114 -1.2936 GLU 115 -1.2936 GLU 116 -1.2936 GLU 117 -1.2936 MET 118 -0.2719 ASP 119 -1.2936 PHE 120 -0.2719 ARG 121 -1.4817 SER 122 -0.6994 GLY 123 -0.2719 SER 124 -0.6994 SER 126 -0.6994 ASP 127 -1.2936 ASN 128 -0.2719 SER 129 -0.6994 GLY 130 -0.2719 ALA 131 -0.2719 GLU 132 -1.2936 GLU 133 -1.2936 MET 134 -0.2719 GLU 135 -1.2936 VAL 136 -0.2719 SER 137 -0.6994 LEU 138 -0.2719 ALA 139 -0.2719 LYS 140 0.7253 LYS 142 0.7253 HIS 143 0.7253 ARG 144 -1.4817 VAL 145 -0.2719 THR 146 -0.2719 MET 147 -0.2719 ASN 148 -0.2719 GLU 149 -1.2936 PHE 150 -0.2719 GLU 151 -1.2936 TYR 152 -0.2719 LEU 153 -0.2719 LYS 154 0.7253 LEU 155 -0.2719 LEU 156 -0.2719 GLY 157 -0.2719 LYS 158 0.7253 GLY 159 -0.2719 THR 160 -0.2719 PHE 161 -0.2719 GLY 162 -0.2719 LYS 163 0.7253 VAL 164 -0.2719 ILE 165 -0.2719 LEU 166 -0.2719 VAL 167 -0.2719 LYS 168 0.7253 GLU 169 -1.2936 LYS 170 0.7253 ALA 171 -0.2719 THR 172 -0.2719 GLY 173 -0.2719 ARG 174 -1.4817 TYR 175 -0.2719 TYR 176 -0.2719 ALA 177 -0.2719 MET 178 -0.2719 LYS 179 0.7253 ILE 180 -0.2719 LEU 181 -0.2719 LYS 182 0.7253 LYS 183 0.7253 GLU 184 -1.2936 VAL 185 -0.2719 ILE 186 -0.2719 VAL 187 -0.2719 ALA 188 -0.2719 LYS 189 0.7253 ASP 190 -1.2936 GLU 191 -1.2936 VAL 192 -0.2719 ALA 193 -0.2719 HIS 194 0.7253 THR 195 -0.2719 LEU 196 -0.2719 THR 197 -0.2719 GLU 198 -1.2936 ASN 199 -0.2719 ARG 200 -1.4817 VAL 201 -0.2719 LEU 202 -0.2719 GLN 203 -0.2719 ASN 204 -0.2719 SER 205 -0.6994 ARG 206 -1.4817 HIS 207 0.7253 PHE 209 -0.2719 LEU 210 -0.2719 THR 211 -0.2719 ALA 212 -0.2719 LEU 213 -0.2719 LYS 214 0.7253 TYR 215 -0.2719 SER 216 -0.6994 PHE 217 -0.2719 GLN 218 -0.2719 THR 219 -0.2719 HIS 220 0.7253 ASP 221 -1.2936 ARG 222 -1.4817 LEU 223 -0.2719 CYS 224 -1.2719 PHE 225 -0.2719 VAL 226 -0.2719 MET 227 -0.2719 GLU 228 -1.2936 TYR 229 -0.2719 ALA 230 -0.2719 ASN 231 -0.2719 GLY 232 -0.2719 GLY 233 -0.2719 GLU 234 -1.2936 LEU 235 -0.2719 PHE 236 -0.2719 PHE 237 -0.2719 HIS 238 0.7253 LEU 239 -0.2719 SER 240 -0.6994 ARG 241 -1.4817 GLU 242 -1.2936 ARG 243 -1.4817 VAL 244 -0.2719 PHE 245 -0.2719 SER 246 -0.6994 GLU 247 -1.2936 ASP 248 -1.2936 ARG 249 -1.4817 ALA 250 -0.2719 ARG 251 -1.4817 PHE 252 -0.2719 TYR 253 -0.2719 GLY 254 -0.2719 ALA 255 -0.2719 GLU 256 -1.2936 ILE 257 -0.2719 VAL 258 -0.2719 SER 259 -0.6994 ALA 260 -0.2719 LEU 261 -0.2719 ASP 262 -1.2936 TYR 263 -0.2719 LEU 264 -0.2719 HIS 265 0.7253 SER 266 -0.6994 GLU 267 -1.2936 LYS 268 0.7253 ASN 269 -0.2719 VAL 270 -0.2719 VAL 271 -0.2719 TYR 272 -0.2719 ARG 273 -1.4817 ASP 274 -1.2936 LEU 275 -0.2719 LYS 276 0.7253 LEU 277 -0.2719 GLU 278 -1.2936 ASN 279 -0.2719 LEU 280 -0.2719 MET 281 -0.2719 LEU 282 -0.2719 ASP 283 -1.2936 LYS 284 0.7253 ASP 285 -1.2936 GLY 286 -0.2719 HIS 287 0.7253 ILE 288 -0.2719 LYS 289 0.7253 ILE 290 -0.2719 THR 291 -0.2719 ASP 292 -1.2936 PHE 293 -0.2719 GLY 294 -0.2719 LEU 295 -0.2719 CYS 296 -1.2719 LYS 297 0.7253 GLU 298 -1.2936 GLY 299 -0.2719 ILE 300 -0.2719 LYS 301 0.7253 ASP 302 -1.2936 GLY 303 -0.2719 ALA 304 -0.2719 THR 305 -0.2719 MET 306 -0.2719 LYS 307 0.7253 THR 308 -0.2719 PHE 309 -0.2719 CYS 310 -1.2719 GLY 311 -0.2719 THR 312 -0.2719 GLU 314 -1.2936 TYR 315 -0.2719 LEU 316 -0.2719 ALA 317 -0.2719 GLU 319 -1.2936 VAL 320 -0.2719 LEU 321 -0.2719 GLU 322 -1.2936 ASP 323 -1.2936 ASN 324 -0.2719 ASP 325 -1.2936 TYR 326 -0.2719 GLY 327 -0.2719 ARG 328 -1.4817 ALA 329 -0.2719 VAL 330 -0.2719 ASP 331 -1.2936 TRP 332 -0.2719 TRP 333 -0.2719 GLY 334 -0.2719 LEU 335 -0.2719 GLY 336 -0.2719 VAL 337 -0.2719 VAL 338 -0.2719 MET 339 -0.2719 TYR 340 -0.2719 GLU 341 -1.2936 MET 342 -0.2719 MET 343 -0.2719 CYS 344 -1.2719 GLY 345 -0.2719 ARG 346 -1.4817 LEU 347 -0.2719 PHE 349 -0.2719 TYR 350 -0.2719 ASN 351 -0.2719 GLN 352 -0.2719 ASP 353 -1.2936 HIS 354 0.7253 GLU 355 -1.2936 LYS 356 0.7253 LEU 357 -0.2719 PHE 358 -0.2719 GLU 359 -1.2936 LEU 360 -0.2719 ILE 361 -0.2719 LEU 362 -0.2719 MET 363 -0.2719 GLU 364 -1.2936 GLU 365 -1.2936 ILE 366 -0.2719 ARG 367 -1.4817 PHE 368 -0.2719 ARG 370 -1.4817 THR 371 -0.2719 LEU 372 -0.2719 GLY 373 -0.2719 GLU 375 -1.2936 ALA 376 -0.2719 LYS 377 0.7253 SER 378 -0.6994 LEU 379 -0.2719 LEU 380 -0.2719 SER 381 -0.6994 GLY 382 -0.2719 LEU 383 -0.2719 LEU 384 -0.2719 LYS 385 0.7253 LYS 386 0.7253 ASP 387 -1.2936 LYS 389 0.7253 GLN 390 -0.2719 ARG 391 -1.4817 LEU 392 -0.2719 GLY 393 -0.2719 GLY 394 -0.2719 GLY 395 -0.2719 SER 396 -0.6994 GLU 397 -1.2936 ASP 398 -1.2936 ALA 399 -0.2719 LYS 400 0.7253 GLU 401 -1.2936 ILE 402 -0.2719 MET 403 -0.2719 GLN 404 -0.2719 HIS 405 0.7253 ARG 406 -1.4817 PHE 407 -0.2719 PHE 408 -0.2719 ALA 409 -0.2719 GLY 410 -0.2719 ILE 411 -0.2719 VAL 412 -0.2719 TRP 413 -0.2719 GLN 414 -0.2719 HIS 415 0.7253 VAL 416 -0.2719 TYR 417 -0.2719 GLU 418 -1.2936 LYS 419 0.7253 LYS 420 0.7253 LEU 421 -0.2719 SER 422 -0.6994 PHE 425 -0.2719 LYS 426 0.7253 GLN 428 -0.2719 VAL 429 -0.2719 THR 430 -0.2719 SER 431 -0.6994 GLU 432 -1.2936 THR 433 -0.2719 ASP 434 -1.2936 THR 435 -0.2719 ARG 436 -1.4817 TYR 437 -0.2719 PHE 438 -0.2719 ASP 439 -1.2936 GLU 440 -1.2936 GLU 441 -1.2936 PHE 442 -0.2719 THR 443 -0.2719 ALA 444 -0.2719 GLN 445 -0.2719 MET 446 -0.2719 ILE 447 -0.2719 THR 448 -0.2719 ILE 449 -0.2719 THR 450 -0.2719 ASP 453 -1.2936 GLN 454 -0.2719 ASP 455 -1.2936 ASP 456 -1.2936 SER 457 -0.6994 MET 458 -0.2719 GLU 459 -1.2936 CYS 460 -1.2719 VAL 461 -0.2719 ASP 462 -1.2936 SER 463 -0.6994 GLU 464 -1.2936 ARG 465 -1.4817 ARG 466 -1.4817 HIS 468 0.7253 PHE 469 -0.2719 GLN 471 -0.2719 PHE 472 -0.2719 SER 473 -0.6994 TYR 474 -0.2719 SER 475 -0.6994 ALA 476 -0.2719 SER 477 -0.6994 GLY 478 -0.2719 THR 479 -0.2719 ALA 480 0.296 Correct charges are unknown for 34 non-standard atom names in otherwise standard residues Charges of 0.0 were assigned to the unknown atoms 1 model(s) had non-integral total charge Details in reply log Model 0 (frame_1001000_model1.pdb) appears to be a protein without secondary structure assignments. Automatically computing assignments using 'ksdssp' and parameter values: energy cutoff -0.5 minimum helix length 3 minimum strand length 3 Use command 'help ksdssp' for more information. Residues with incomplete side chains: ILE 6 ILE 19 ILE 36 ILE 74 ILE 75 ILE 84 ILE 103 ILE 165 ILE 180 ILE 186 ILE 257 ILE 288 ILE 290 ILE 300 ILE 361 ILE 366 ILE 402 ILE 411 ILE 447 ILE 449 Replacing each by 'swapaa same (residue atom spec) lib Dunbrack preserve True' ILE 6: phi -77.4, psi 129.6 trans Chi angles for ILE 6: -55.1 ILE 19: phi -78.2, psi 162.7 trans Chi angles for ILE 19: 76.7 ILE 36: phi -122.2, psi 128.4 trans Chi angles for ILE 36: -55.1 ILE 74: phi -136.5, psi 119.3 trans Chi angles for ILE 74: -40.3 ILE 75: phi -110.2, psi 156.4 trans Chi angles for ILE 75: 61.0 ILE 84: phi -109.4, psi 143.1 trans Chi angles for ILE 84: -158.3 ILE 103: phi -57.4, psi -37.7 trans Chi angles for ILE 103: -68.6 ILE 165: phi -131.8, psi 170.4 trans Chi angles for ILE 165: 60.6 ILE 180: phi -125.3, psi 108.1 trans Chi angles for ILE 180: -55.2 ILE 186: phi -93.0, psi 145.1 trans Chi angles for ILE 186: 56.5 ILE 257: phi -67.9, psi -35.9 trans Chi angles for ILE 257: -60.0 ILE 288: phi -112.5, psi 145.4 trans Chi angles for ILE 288: 62.8 ILE 290: phi -94.7, psi 123.7 trans Chi angles for ILE 290: -48.4 ILE 300: phi -73.4, psi 134.5 trans Chi angles for ILE 300: -66.4 ILE 361: phi -79.0, psi -30.9 trans Chi angles for ILE 361: -176.4 ILE 366: phi -127.0, psi 128.1 trans Chi angles for ILE 366: -63.8 ILE 402: phi -61.0, psi -39.2 trans Chi angles for ILE 402: -52.7 ILE 411: phi -89.8, psi 134.0 trans Chi angles for ILE 411: -65.6 ILE 447: phi -79.9, psi 129.4 trans Chi angles for ILE 447: -42.2 ILE 449: phi -73.8, psi 174.9 trans Chi angles for ILE 449: 72.4 Applying ILE rotamer (chi angles: -174.1 70.6) to ILE 84 Applying ILE rotamer (chi angles: -60.3 -60.9) to ILE 300 Applying ILE rotamer (chi angles: -57.1 -63.4) to ILE 36 Applying ILE rotamer (chi angles: -68.1 168.5) to ILE 402 Applying ILE rotamer (chi angles: -56.7 92.3) to ILE 74 Applying ILE rotamer (chi angles: 62.2 171.6) to ILE 165 Applying ILE rotamer (chi angles: -67.0 169.0) to ILE 257 Applying ILE rotamer (chi angles: 63.1 170.6) to ILE 19 Applying ILE rotamer (chi angles: -62.1 169.6) to ILE 411 Applying ILE rotamer (chi angles: -162.1 168.1) to ILE 361 Applying ILE rotamer (chi angles: 61.8 170.9) to ILE 186 Applying ILE rotamer (chi angles: 60.6 171.1) to ILE 288 Applying ILE rotamer (chi angles: 61.7 170.9) to ILE 75 Applying ILE rotamer (chi angles: -61.1 170.2) to ILE 290 Applying ILE rotamer (chi angles: -58.4 -66.3) to ILE 366 Applying ILE rotamer (chi angles: -68.1 168.5) to ILE 103 Applying ILE rotamer (chi angles: -58.8 172.2) to ILE 180 Applying ILE rotamer (chi angles: -62.9 169.7) to ILE 447 Applying ILE rotamer (chi angles: -62.9 169.7) to ILE 6 Applying ILE rotamer (chi angles: 62.3 170.5) to ILE 449 No SEQRES records for frame_1001000_model1.pdb (#0) principal chain; guessing terminii instead Chain-initial residues that are actual N terminii: MET 1 Chain-initial residues that are not actual N terminii: Chain-final residues that are actual C terminii: ALA 480 Chain-final residues that are not actual C terminii: 389 hydrogen bonds Hydrogens added Charge model: AMBER ff99SB Non-standard atom names: LEU HN (LEU 12 HN, LEU 28 HN, LEU 29 HN + 38 others) MET HN2 (MET 1 HN2) ASN HN (ASN 31 HN, ASN 53 HN, ASN 54 HN + 10 others) GLY HN (GLY 10 HN, GLY 16 HN, GLY 33 HN + 27 others) SER HN (SER 2 HN, SER 56 HN, SER 122 HN + 20 others) SER HG1 (SER 2 HG1, SER 56 HG1, SER 122 HG1 + 20 others) ARG HC (ARG 15 HC, ARG 23 HC, ARG 25 HC + 27 others) MET HN3 (MET 1 HN3) ARG 3HC (ARG 15 3HC, ARG 23 3HC, ARG 25 3HC + 27 others) ARG 6HC (ARG 15 6HC, ARG 23 6HC, ARG 25 6HC + 27 others) ALA OT1 (ALA 480 OT1) ARG 4HC (ARG 15 4HC, ARG 23 4HC, ARG 25 4HC + 27 others) TYR HN (TYR 18 HN, TYR 26 HN, TYR 38 HN + 15 others) ILE HN (ILE 6 HN, ILE 19 HN, ILE 36 HN + 17 others) ARG HN (ARG 15 HN, ARG 23 HN, ARG 25 HN + 27 others) VAL HN (VAL 4 HN, VAL 7 HN, VAL 45 HN + 25 others) TRP HN (TRP 11 HN, TRP 22 HN, TRP 80 HN + 4 others) PHE HN (PHE 27 HN, PHE 35 HN, PHE 55 HN + 24 others) LYS HN (LYS 8 HN, LYS 14 HN, LYS 20 HN + 33 others) ARG 2HC (ARG 15 2HC, ARG 23 2HC, ARG 25 2HC + 27 others) ARG 1HC (ARG 15 1HC, ARG 23 1HC, ARG 25 1HC + 27 others) ASP HN (ASP 3 HN, ASP 32 HN, ASP 44 HN + 25 others) HIS HN (HIS 13 HN, HIS 89 HN, HIS 143 HN + 10 others) MET HN1 (MET 1 HN1) ARG 5HC (ARG 15 5HC, ARG 23 5HC, ARG 25 5HC + 27 others) ARG HH (ARG 15 HH, ARG 15 HH, ARG 15 HH + 117 others) CYS HG1 (CYS 60 HG1, CYS 77 HG1, CYS 224 HG1 + 4 others) ALA HN (ALA 5 HN, ALA 50 HN, ALA 58 HN + 22 others) GLU HN (GLU 9 HN, GLU 17 HN, GLU 40 HN + 46 others) MET HN (MET 63 HN, MET 118 HN, MET 134 HN + 12 others) GLN HN (GLN 43 HN, GLN 47 HN, GLN 59 HN + 14 others) THR HN (THR 21 HN, THR 34 HN, THR 65 HN + 27 others) ALA OT2 (ALA 480 OT2) Total charge for #0: -204.317 The following residues had non-integral charges: MET 1 0.4048 SER 2 -0.6994 ASP 3 -1.2936 VAL 4 -0.2719 ALA 5 -0.2719 ILE 6 -0.2719 VAL 7 -0.2719 LYS 8 0.7253 GLU 9 -1.2936 GLY 10 -0.2719 TRP 11 -0.2719 LEU 12 -0.2719 HIS 13 0.7253 LYS 14 0.7253 ARG 15 -1.4817 GLY 16 -0.2719 GLU 17 -1.2936 TYR 18 -0.2719 ILE 19 -0.2719 LYS 20 0.7253 THR 21 -0.2719 TRP 22 -0.2719 ARG 23 -1.4817 ARG 25 -1.4817 TYR 26 -0.2719 PHE 27 -0.2719 LEU 28 -0.2719 LEU 29 -0.2719 LYS 30 0.7253 ASN 31 -0.2719 ASP 32 -1.2936 GLY 33 -0.2719 THR 34 -0.2719 PHE 35 -0.2719 ILE 36 -0.2719 GLY 37 -0.2719 TYR 38 -0.2719 LYS 39 0.7253 GLU 40 -1.2936 ARG 41 -1.4817 GLN 43 -0.2719 ASP 44 -1.2936 VAL 45 -0.2719 ASP 46 -1.2936 GLN 47 -0.2719 ARG 48 -1.4817 GLU 49 -1.2936 ALA 50 -0.2719 LEU 52 -0.2719 ASN 53 -0.2719 ASN 54 -0.2719 PHE 55 -0.2719 SER 56 -0.6994 VAL 57 -0.2719 ALA 58 -0.2719 GLN 59 -0.2719 GLN 61 -0.2719 LEU 62 -0.2719 MET 63 -0.2719 LYS 64 0.7253 THR 65 -0.2719 GLU 66 -1.2936 ARG 67 -1.4817 ARG 69 -1.4817 ASN 71 -0.2719 THR 72 -0.2719 PHE 73 -0.2719 ILE 74 -0.2719 ILE 75 -0.2719 ARG 76 -1.4817 LEU 78 -0.2719 GLN 79 -0.2719 TRP 80 -0.2719 THR 81 -0.2719 THR 82 -0.2719 VAL 83 -0.2719 ILE 84 -0.2719 GLU 85 -1.2936 ARG 86 -1.4817 THR 87 -0.2719 PHE 88 -0.2719 HIS 89 0.7253 VAL 90 -0.2719 GLU 91 -1.2936 THR 92 -0.2719 GLU 94 -1.2936 GLU 95 -1.2936 ARG 96 -1.4817 GLU 97 -1.2936 GLU 98 -1.2936 TRP 99 -0.2719 THR 100 -0.2719 THR 101 -0.2719 ALA 102 -0.2719 ILE 103 -0.2719 GLN 104 -0.2719 THR 105 -0.2719 VAL 106 -0.2719 ALA 107 -0.2719 ASP 108 -1.2936 GLY 109 -0.2719 LEU 110 -0.2719 LYS 111 0.7253 LYS 112 0.7253 GLN 113 -0.2719 GLU 114 -1.2936 GLU 115 -1.2936 GLU 116 -1.2936 GLU 117 -1.2936 MET 118 -0.2719 ASP 119 -1.2936 PHE 120 -0.2719 ARG 121 -1.4817 SER 122 -0.6994 GLY 123 -0.2719 SER 124 -0.6994 SER 126 -0.6994 ASP 127 -1.2936 ASN 128 -0.2719 SER 129 -0.6994 GLY 130 -0.2719 ALA 131 -0.2719 GLU 132 -1.2936 GLU 133 -1.2936 MET 134 -0.2719 GLU 135 -1.2936 VAL 136 -0.2719 SER 137 -0.6994 LEU 138 -0.2719 ALA 139 -0.2719 LYS 140 0.7253 LYS 142 0.7253 HIS 143 0.7253 ARG 144 -1.4817 VAL 145 -0.2719 THR 146 -0.2719 MET 147 -0.2719 ASN 148 -0.2719 GLU 149 -1.2936 PHE 150 -0.2719 GLU 151 -1.2936 TYR 152 -0.2719 LEU 153 -0.2719 LYS 154 0.7253 LEU 155 -0.2719 LEU 156 -0.2719 GLY 157 -0.2719 LYS 158 0.7253 GLY 159 -0.2719 THR 160 -0.2719 PHE 161 -0.2719 GLY 162 -0.2719 LYS 163 0.7253 VAL 164 -0.2719 ILE 165 -0.2719 LEU 166 -0.2719 VAL 167 -0.2719 LYS 168 0.7253 GLU 169 -1.2936 LYS 170 0.7253 ALA 171 -0.2719 THR 172 -0.2719 GLY 173 -0.2719 ARG 174 -1.4817 TYR 175 -0.2719 TYR 176 -0.2719 ALA 177 -0.2719 MET 178 -0.2719 LYS 179 0.7253 ILE 180 -0.2719 LEU 181 -0.2719 LYS 182 0.7253 LYS 183 0.7253 GLU 184 -1.2936 VAL 185 -0.2719 ILE 186 -0.2719 VAL 187 -0.2719 ALA 188 -0.2719 LYS 189 0.7253 ASP 190 -1.2936 GLU 191 -1.2936 VAL 192 -0.2719 ALA 193 -0.2719 HIS 194 0.7253 THR 195 -0.2719 LEU 196 -0.2719 THR 197 -0.2719 GLU 198 -1.2936 ASN 199 -0.2719 ARG 200 -1.4817 VAL 201 -0.2719 LEU 202 -0.2719 GLN 203 -0.2719 ASN 204 -0.2719 SER 205 -0.6994 ARG 206 -1.4817 HIS 207 0.7253 PHE 209 -0.2719 LEU 210 -0.2719 THR 211 -0.2719 ALA 212 -0.2719 LEU 213 -0.2719 LYS 214 0.7253 TYR 215 -0.2719 SER 216 -0.6994 PHE 217 -0.2719 GLN 218 -0.2719 THR 219 -0.2719 HIS 220 0.7253 ASP 221 -1.2936 ARG 222 -1.4817 LEU 223 -0.2719 PHE 225 -0.2719 VAL 226 -0.2719 MET 227 -0.2719 GLU 228 -1.2936 TYR 229 -0.2719 ALA 230 -0.2719 ASN 231 -0.2719 GLY 232 -0.2719 GLY 233 -0.2719 GLU 234 -1.2936 LEU 235 -0.2719 PHE 236 -0.2719 PHE 237 -0.2719 HIS 238 0.7253 LEU 239 -0.2719 SER 240 -0.6994 ARG 241 -1.4817 GLU 242 -1.2936 ARG 243 -1.4817 VAL 244 -0.2719 PHE 245 -0.2719 SER 246 -0.6994 GLU 247 -1.2936 ASP 248 -1.2936 ARG 249 -1.4817 ALA 250 -0.2719 ARG 251 -1.4817 PHE 252 -0.2719 TYR 253 -0.2719 GLY 254 -0.2719 ALA 255 -0.2719 GLU 256 -1.2936 ILE 257 -0.2719 VAL 258 -0.2719 SER 259 -0.6994 ALA 260 -0.2719 LEU 261 -0.2719 ASP 262 -1.2936 TYR 263 -0.2719 LEU 264 -0.2719 HIS 265 0.7253 SER 266 -0.6994 GLU 267 -1.2936 LYS 268 0.7253 ASN 269 -0.2719 VAL 270 -0.2719 VAL 271 -0.2719 TYR 272 -0.2719 ARG 273 -1.4817 ASP 274 -1.2936 LEU 275 -0.2719 LYS 276 0.7253 LEU 277 -0.2719 GLU 278 -1.2936 ASN 279 -0.2719 LEU 280 -0.2719 MET 281 -0.2719 LEU 282 -0.2719 ASP 283 -1.2936 LYS 284 0.7253 ASP 285 -1.2936 GLY 286 -0.2719 HIS 287 0.7253 ILE 288 -0.2719 LYS 289 0.7253 ILE 290 -0.2719 THR 291 -0.2719 ASP 292 -1.2936 PHE 293 -0.2719 GLY 294 -0.2719 LEU 295 -0.2719 LYS 297 0.7253 GLU 298 -1.2936 GLY 299 -0.2719 ILE 300 -0.2719 LYS 301 0.7253 ASP 302 -1.2936 GLY 303 -0.2719 ALA 304 -0.2719 THR 305 -0.2719 MET 306 -0.2719 LYS 307 0.7253 THR 308 -0.2719 PHE 309 -0.2719 GLY 311 -0.2719 THR 312 -0.2719 GLU 314 -1.2936 TYR 315 -0.2719 LEU 316 -0.2719 ALA 317 -0.2719 GLU 319 -1.2936 VAL 320 -0.2719 LEU 321 -0.2719 GLU 322 -1.2936 ASP 323 -1.2936 ASN 324 -0.2719 ASP 325 -1.2936 TYR 326 -0.2719 GLY 327 -0.2719 ARG 328 -1.4817 ALA 329 -0.2719 VAL 330 -0.2719 ASP 331 -1.2936 TRP 332 -0.2719 TRP 333 -0.2719 GLY 334 -0.2719 LEU 335 -0.2719 GLY 336 -0.2719 VAL 337 -0.2719 VAL 338 -0.2719 MET 339 -0.2719 TYR 340 -0.2719 GLU 341 -1.2936 MET 342 -0.2719 MET 343 -0.2719 GLY 345 -0.2719 ARG 346 -1.4817 LEU 347 -0.2719 PHE 349 -0.2719 TYR 350 -0.2719 ASN 351 -0.2719 GLN 352 -0.2719 ASP 353 -1.2936 HIS 354 0.7253 GLU 355 -1.2936 LYS 356 0.7253 LEU 357 -0.2719 PHE 358 -0.2719 GLU 359 -1.2936 LEU 360 -0.2719 ILE 361 -0.2719 LEU 362 -0.2719 MET 363 -0.2719 GLU 364 -1.2936 GLU 365 -1.2936 ILE 366 -0.2719 ARG 367 -1.4817 PHE 368 -0.2719 ARG 370 -1.4817 THR 371 -0.2719 LEU 372 -0.2719 GLY 373 -0.2719 GLU 375 -1.2936 ALA 376 -0.2719 LYS 377 0.7253 SER 378 -0.6994 LEU 379 -0.2719 LEU 380 -0.2719 SER 381 -0.6994 GLY 382 -0.2719 LEU 383 -0.2719 LEU 384 -0.2719 LYS 385 0.7253 LYS 386 0.7253 ASP 387 -1.2936 LYS 389 0.7253 GLN 390 -0.2719 ARG 391 -1.4817 LEU 392 -0.2719 GLY 393 -0.2719 GLY 394 -0.2719 GLY 395 -0.2719 SER 396 -0.6994 GLU 397 -1.2936 ASP 398 -1.2936 ALA 399 -0.2719 LYS 400 0.7253 GLU 401 -1.2936 ILE 402 -0.2719 MET 403 -0.2719 GLN 404 -0.2719 HIS 405 0.7253 ARG 406 -1.4817 PHE 407 -0.2719 PHE 408 -0.2719 ALA 409 -0.2719 GLY 410 -0.2719 ILE 411 -0.2719 VAL 412 -0.2719 TRP 413 -0.2719 GLN 414 -0.2719 HIS 415 0.7253 VAL 416 -0.2719 TYR 417 -0.2719 GLU 418 -1.2936 LYS 419 0.7253 LYS 420 0.7253 LEU 421 -0.2719 SER 422 -0.6994 PHE 425 -0.2719 LYS 426 0.7253 GLN 428 -0.2719 VAL 429 -0.2719 THR 430 -0.2719 SER 431 -0.6994 GLU 432 -1.2936 THR 433 -0.2719 ASP 434 -1.2936 THR 435 -0.2719 ARG 436 -1.4817 TYR 437 -0.2719 PHE 438 -0.2719 ASP 439 -1.2936 GLU 440 -1.2936 GLU 441 -1.2936 PHE 442 -0.2719 THR 443 -0.2719 ALA 444 -0.2719 GLN 445 -0.2719 MET 446 -0.2719 ILE 447 -0.2719 THR 448 -0.2719 ILE 449 -0.2719 THR 450 -0.2719 ASP 453 -1.2936 GLN 454 -0.2719 ASP 455 -1.2936 ASP 456 -1.2936 SER 457 -0.6994 MET 458 -0.2719 GLU 459 -1.2936 VAL 461 -0.2719 ASP 462 -1.2936 SER 463 -0.6994 GLU 464 -1.2936 ARG 465 -1.4817 ARG 466 -1.4817 HIS 468 0.7253 PHE 469 -0.2719 GLN 471 -0.2719 PHE 472 -0.2719 SER 473 -0.6994 TYR 474 -0.2719 SER 475 -0.6994 ALA 476 -0.2719 SER 477 -0.6994 GLY 478 -0.2719 THR 479 -0.2719 ALA 480 0.296 Correct charges are unknown for 33 non-standard atom names in otherwise standard residues Charges of 0.0 were assigned to the unknown atoms 1 model(s) had non-integral total charge Details in reply log Model 0 (frame_1001000_model1.pdb) appears to be a protein without secondary structure assignments. Automatically computing assignments using 'ksdssp' and parameter values: energy cutoff -0.5 minimum helix length 3 minimum strand length 3 Use command 'help ksdssp' for more information. The following problems occurred while reading PDB file for frame_1001000.pdb warning: Ignored bad PDB record found on line 1 warning: Ignored bad PDB record found on line 3 Model 0 (frame_1001000.pdb) appears to be a protein without secondary structure assignments. Automatically computing assignments using 'ksdssp' and parameter values: energy cutoff -0.5 minimum helix length 3 minimum strand length 3 Use command 'help ksdssp' for more information. Residues with incomplete side chains: ILE 6 ILE 19 ILE 36 ILE 74 ILE 75 ILE 84 ILE 103 ILE 165 ILE 180 ILE 186 ILE 257 ILE 288 ILE 290 ILE 300 ILE 361 ILE 366 ILE 402 ILE 411 ILE 447 ILE 449 Replacing each by 'swapaa same (residue atom spec) lib Dunbrack preserve True' ILE 6: phi -77.4, psi 129.6 trans Chi angles for ILE 6: -55.1 ILE 19: phi -78.2, psi 162.7 trans Chi angles for ILE 19: 76.7 ILE 36: phi -122.2, psi 128.4 trans Chi angles for ILE 36: -55.1 ILE 74: phi -136.5, psi 119.3 trans Chi angles for ILE 74: -40.3 ILE 75: phi -110.2, psi 156.4 trans Chi angles for ILE 75: 61.0 ILE 84: phi -109.4, psi 143.1 trans Chi angles for ILE 84: -158.3 ILE 103: phi -57.4, psi -37.7 trans Chi angles for ILE 103: -68.6 ILE 165: phi -131.8, psi 170.4 trans Chi angles for ILE 165: 60.6 ILE 180: phi -125.3, psi 108.1 trans Chi angles for ILE 180: -55.2 ILE 186: phi -93.0, psi 145.1 trans Chi angles for ILE 186: 56.5 ILE 257: phi -67.9, psi -35.9 trans Chi angles for ILE 257: -60.0 ILE 288: phi -112.5, psi 145.4 trans Chi angles for ILE 288: 62.8 ILE 290: phi -94.7, psi 123.7 trans Chi angles for ILE 290: -48.4 ILE 300: phi -73.4, psi 134.5 trans Chi angles for ILE 300: -66.4 ILE 361: phi -79.0, psi -30.9 trans Chi angles for ILE 361: -176.4 ILE 366: phi -127.0, psi 128.1 trans Chi angles for ILE 366: -63.8 ILE 402: phi -61.0, psi -39.2 trans Chi angles for ILE 402: -52.7 ILE 411: phi -89.8, psi 134.0 trans Chi angles for ILE 411: -65.6 ILE 447: phi -79.9, psi 129.4 trans Chi angles for ILE 447: -42.2 ILE 449: phi -73.8, psi 174.9 trans Chi angles for ILE 449: 72.4 Applying ILE rotamer (chi angles: 62.2 171.6) to ILE 165 Applying ILE rotamer (chi angles: -67.0 169.0) to ILE 257 Applying ILE rotamer (chi angles: 63.1 170.6) to ILE 19 Applying ILE rotamer (chi angles: -60.3 -60.9) to ILE 300 Applying ILE rotamer (chi angles: -174.1 70.6) to ILE 84 Applying ILE rotamer (chi angles: -57.1 -63.4) to ILE 36 Applying ILE rotamer (chi angles: -56.7 92.3) to ILE 74 Applying ILE rotamer (chi angles: 60.6 171.1) to ILE 288 Applying ILE rotamer (chi angles: -58.4 -66.3) to ILE 366 Applying ILE rotamer (chi angles: -68.1 168.5) to ILE 103 Applying ILE rotamer (chi angles: -62.1 169.6) to ILE 411 Applying ILE rotamer (chi angles: -58.8 172.2) to ILE 180 Applying ILE rotamer (chi angles: -61.1 170.2) to ILE 290 Applying ILE rotamer (chi angles: -62.9 169.7) to ILE 447 Applying ILE rotamer (chi angles: 62.3 170.5) to ILE 449 Applying ILE rotamer (chi angles: -68.1 168.5) to ILE 402 Applying ILE rotamer (chi angles: -162.1 168.1) to ILE 361 Applying ILE rotamer (chi angles: 61.8 170.9) to ILE 186 Applying ILE rotamer (chi angles: -62.9 169.7) to ILE 6 Applying ILE rotamer (chi angles: 61.7 170.9) to ILE 75 No SEQRES records for frame_1001000.pdb (#0) principal chain; guessing terminii instead Chain-initial residues that are actual N terminii: MET 1 Chain-initial residues that are not actual N terminii: Chain-final residues that are actual C terminii: ALA 480 Chain-final residues that are not actual C terminii: 395 hydrogen bonds Hydrogens added Charge model: AMBER ff14SB Non-standard atom names: LEU HN (LEU 12 HN, LEU 28 HN, LEU 29 HN + 38 others) ASN HN (ASN 31 HN, ASN 53 HN, ASN 54 HN + 10 others) GLY HN (GLY 10 HN, GLY 16 HN, GLY 33 HN + 27 others) SER HN (SER 2 HN, SER 56 HN, SER 122 HN + 20 others) SER HG1 (SER 2 HG1, SER 56 HG1, SER 122 HG1 + 20 others) ALA OT1 (ALA 480 OT1) TYR HN (TYR 18 HN, TYR 26 HN, TYR 38 HN + 15 others) ILE HN (ILE 6 HN, ILE 19 HN, ILE 36 HN + 17 others) ARG HN (ARG 15 HN, ARG 23 HN, ARG 25 HN + 27 others) VAL HN (VAL 4 HN, VAL 7 HN, VAL 45 HN + 25 others) TRP HN (TRP 11 HN, TRP 22 HN, TRP 80 HN + 4 others) PHE HN (PHE 27 HN, PHE 35 HN, PHE 55 HN + 24 others) LYS HN (LYS 8 HN, LYS 14 HN, LYS 20 HN + 33 others) ASP HN (ASP 3 HN, ASP 32 HN, ASP 44 HN + 25 others) HIS HN (HIS 13 HN, HIS 89 HN, HIS 143 HN + 10 others) CYS HG1 (CYS 60 HG1, CYS 77 HG1, CYS 224 HG1 + 4 others) ALA HN (ALA 5 HN, ALA 50 HN, ALA 58 HN + 22 others) GLU HN (GLU 9 HN, GLU 17 HN, GLU 40 HN + 46 others) CYS HN (CYS 60 HN, CYS 77 HN, CYS 224 HN + 4 others) MET HN (MET 63 HN, MET 118 HN, MET 134 HN + 12 others) GLN HN (GLN 43 HN, GLN 47 HN, GLN 59 HN + 14 others) THR HN (THR 21 HN, THR 34 HN, THR 65 HN + 27 others) ALA OT2 (ALA 480 OT2) Total charge for #0: -152.379 The following residues had non-integral charges: SER 2 -0.6994 ASP 3 -1.2936 VAL 4 -0.2719 ALA 5 -0.2719 ILE 6 -0.2719 VAL 7 -0.2719 LYS 8 0.7253 GLU 9 -1.2936 GLY 10 -0.2719 TRP 11 -0.2719 LEU 12 -0.2719 HIS 13 -0.2719 LYS 14 0.7253 ARG 15 0.7253 GLY 16 -0.2719 GLU 17 -1.2936 TYR 18 -0.2719 ILE 19 -0.2719 LYS 20 0.7253 THR 21 -0.2719 TRP 22 -0.2719 ARG 23 0.7253 ARG 25 0.7253 TYR 26 -0.2719 PHE 27 -0.2719 LEU 28 -0.2719 LEU 29 -0.2719 LYS 30 0.7253 ASN 31 -0.2719 ASP 32 -1.2936 GLY 33 -0.2719 THR 34 -0.2719 PHE 35 -0.2719 ILE 36 -0.2719 GLY 37 -0.2719 TYR 38 -0.2719 LYS 39 0.7253 GLU 40 -1.2936 ARG 41 0.7253 GLN 43 -0.2719 ASP 44 -1.2936 VAL 45 -0.2719 ASP 46 -1.2936 GLN 47 -0.2719 ARG 48 0.7253 GLU 49 -1.2936 ALA 50 -0.2719 LEU 52 -0.2719 ASN 53 -0.2719 ASN 54 -0.2719 PHE 55 -0.2719 SER 56 -0.6994 VAL 57 -0.2719 ALA 58 -0.2719 GLN 59 -0.2719 CYS 60 -1.2719 GLN 61 -0.2719 LEU 62 -0.2719 MET 63 -0.2719 LYS 64 0.7253 THR 65 -0.2719 GLU 66 -1.2936 ARG 67 0.7253 ARG 69 0.7253 ASN 71 -0.2719 THR 72 -0.2719 PHE 73 -0.2719 ILE 74 -0.2719 ILE 75 -0.2719 ARG 76 0.7253 CYS 77 -1.2719 LEU 78 -0.2719 GLN 79 -0.2719 TRP 80 -0.2719 THR 81 -0.2719 THR 82 -0.2719 VAL 83 -0.2719 ILE 84 -0.2719 GLU 85 -1.2936 ARG 86 0.7253 THR 87 -0.2719 PHE 88 -0.2719 HIS 89 -0.2719 VAL 90 -0.2719 GLU 91 -1.2936 THR 92 -0.2719 GLU 94 -1.2936 GLU 95 -1.2936 ARG 96 0.7253 GLU 97 -1.2936 GLU 98 -1.2936 TRP 99 -0.2719 THR 100 -0.2719 THR 101 -0.2719 ALA 102 -0.2719 ILE 103 -0.2719 GLN 104 -0.2719 THR 105 -0.2719 VAL 106 -0.2719 ALA 107 -0.2719 ASP 108 -1.2936 GLY 109 -0.2719 LEU 110 -0.2719 LYS 111 0.7253 LYS 112 0.7253 GLN 113 -0.2719 GLU 114 -1.2936 GLU 115 -1.2936 GLU 116 -1.2936 GLU 117 -1.2936 MET 118 -0.2719 ASP 119 -1.2936 PHE 120 -0.2719 ARG 121 0.7253 SER 122 -0.6994 GLY 123 -0.2719 SER 124 -0.6994 SER 126 -0.6994 ASP 127 -1.2936 ASN 128 -0.2719 SER 129 -0.6994 GLY 130 -0.2719 ALA 131 -0.2719 GLU 132 -1.2936 GLU 133 -1.2936 MET 134 -0.2719 GLU 135 -1.2936 VAL 136 -0.2719 SER 137 -0.6994 LEU 138 -0.2719 ALA 139 -0.2719 LYS 140 0.7253 LYS 142 0.7253 HIS 143 -0.2719 ARG 144 0.7253 VAL 145 -0.2719 THR 146 -0.2719 MET 147 -0.2719 ASN 148 -0.2719 GLU 149 -1.2936 PHE 150 -0.2719 GLU 151 -1.2936 TYR 152 -0.2719 LEU 153 -0.2719 LYS 154 0.7253 LEU 155 -0.2719 LEU 156 -0.2719 GLY 157 -0.2719 LYS 158 0.7253 GLY 159 -0.2719 THR 160 -0.2719 PHE 161 -0.2719 GLY 162 -0.2719 LYS 163 0.7253 VAL 164 -0.2719 ILE 165 -0.2719 LEU 166 -0.2719 VAL 167 -0.2719 LYS 168 0.7253 GLU 169 -1.2936 LYS 170 0.7253 ALA 171 -0.2719 THR 172 -0.2719 GLY 173 -0.2719 ARG 174 0.7253 TYR 175 -0.2719 TYR 176 -0.2719 ALA 177 -0.2719 MET 178 -0.2719 LYS 179 0.7253 ILE 180 -0.2719 LEU 181 -0.2719 LYS 182 0.7253 LYS 183 0.7253 GLU 184 -1.2936 VAL 185 -0.2719 ILE 186 -0.2719 VAL 187 -0.2719 ALA 188 -0.2719 LYS 189 0.7253 ASP 190 -1.2936 GLU 191 -1.2936 VAL 192 -0.2719 ALA 193 -0.2719 HIS 194 -0.2719 THR 195 -0.2719 LEU 196 -0.2719 THR 197 -0.2719 GLU 198 -1.2936 ASN 199 -0.2719 ARG 200 0.7253 VAL 201 -0.2719 LEU 202 -0.2719 GLN 203 -0.2719 ASN 204 -0.2719 SER 205 -0.6994 ARG 206 0.7253 HIS 207 -0.2719 PHE 209 -0.2719 LEU 210 -0.2719 THR 211 -0.2719 ALA 212 -0.2719 LEU 213 -0.2719 LYS 214 0.7253 TYR 215 -0.2719 SER 216 -0.6994 PHE 217 -0.2719 GLN 218 -0.2719 THR 219 -0.2719 HIS 220 -0.2719 ASP 221 -1.2936 ARG 222 0.7253 LEU 223 -0.2719 CYS 224 -1.2719 PHE 225 -0.2719 VAL 226 -0.2719 MET 227 -0.2719 GLU 228 -1.2936 TYR 229 -0.2719 ALA 230 -0.2719 ASN 231 -0.2719 GLY 232 -0.2719 GLY 233 -0.2719 GLU 234 -1.2936 LEU 235 -0.2719 PHE 236 -0.2719 PHE 237 -0.2719 HIS 238 -0.2719 LEU 239 -0.2719 SER 240 -0.6994 ARG 241 0.7253 GLU 242 -1.2936 ARG 243 0.7253 VAL 244 -0.2719 PHE 245 -0.2719 SER 246 -0.6994 GLU 247 -1.2936 ASP 248 -1.2936 ARG 249 0.7253 ALA 250 -0.2719 ARG 251 0.7253 PHE 252 -0.2719 TYR 253 -0.2719 GLY 254 -0.2719 ALA 255 -0.2719 GLU 256 -1.2936 ILE 257 -0.2719 VAL 258 -0.2719 SER 259 -0.6994 ALA 260 -0.2719 LEU 261 -0.2719 ASP 262 -1.2936 TYR 263 -0.2719 LEU 264 -0.2719 HIS 265 -0.2719 SER 266 -0.6994 GLU 267 -1.2936 LYS 268 0.7253 ASN 269 -0.2719 VAL 270 -0.2719 VAL 271 -0.2719 TYR 272 -0.2719 ARG 273 0.7253 ASP 274 -1.2936 LEU 275 -0.2719 LYS 276 0.7253 LEU 277 -0.2719 GLU 278 -1.2936 ASN 279 -0.2719 LEU 280 -0.2719 MET 281 -0.2719 LEU 282 -0.2719 ASP 283 -1.2936 LYS 284 0.7253 ASP 285 -1.2936 GLY 286 -0.2719 HIS 287 -0.2719 ILE 288 -0.2719 LYS 289 0.7253 ILE 290 -0.2719 THR 291 -0.2719 ASP 292 -1.2936 PHE 293 -0.2719 GLY 294 -0.2719 LEU 295 -0.2719 CYS 296 -1.2719 LYS 297 0.7253 GLU 298 -1.2936 GLY 299 -0.2719 ILE 300 -0.2719 LYS 301 0.7253 ASP 302 -1.2936 GLY 303 -0.2719 ALA 304 -0.2719 THR 305 -0.2719 MET 306 -0.2719 LYS 307 0.7253 THR 308 -0.2719 PHE 309 -0.2719 CYS 310 -1.2719 GLY 311 -0.2719 THR 312 -0.2719 GLU 314 -1.2936 TYR 315 -0.2719 LEU 316 -0.2719 ALA 317 -0.2719 GLU 319 -1.2936 VAL 320 -0.2719 LEU 321 -0.2719 GLU 322 -1.2936 ASP 323 -1.2936 ASN 324 -0.2719 ASP 325 -1.2936 TYR 326 -0.2719 GLY 327 -0.2719 ARG 328 0.7253 ALA 329 -0.2719 VAL 330 -0.2719 ASP 331 -1.2936 TRP 332 -0.2719 TRP 333 -0.2719 GLY 334 -0.2719 LEU 335 -0.2719 GLY 336 -0.2719 VAL 337 -0.2719 VAL 338 -0.2719 MET 339 -0.2719 TYR 340 -0.2719 GLU 341 -1.2936 MET 342 -0.2719 MET 343 -0.2719 CYS 344 -1.2719 GLY 345 -0.2719 ARG 346 0.7253 LEU 347 -0.2719 PHE 349 -0.2719 TYR 350 -0.2719 ASN 351 -0.2719 GLN 352 -0.2719 ASP 353 -1.2936 HIS 354 -0.2719 GLU 355 -1.2936 LYS 356 0.7253 LEU 357 -0.2719 PHE 358 -0.2719 GLU 359 -1.2936 LEU 360 -0.2719 ILE 361 -0.2719 LEU 362 -0.2719 MET 363 -0.2719 GLU 364 -1.2936 GLU 365 -1.2936 ILE 366 -0.2719 ARG 367 0.7253 PHE 368 -0.2719 ARG 370 0.7253 THR 371 -0.2719 LEU 372 -0.2719 GLY 373 -0.2719 GLU 375 -1.2936 ALA 376 -0.2719 LYS 377 0.7253 SER 378 -0.6994 LEU 379 -0.2719 LEU 380 -0.2719 SER 381 -0.6994 GLY 382 -0.2719 LEU 383 -0.2719 LEU 384 -0.2719 LYS 385 0.7253 LYS 386 0.7253 ASP 387 -1.2936 LYS 389 0.7253 GLN 390 -0.2719 ARG 391 0.7253 LEU 392 -0.2719 GLY 393 -0.2719 GLY 394 -0.2719 GLY 395 -0.2719 SER 396 -0.6994 GLU 397 -1.2936 ASP 398 -1.2936 ALA 399 -0.2719 LYS 400 0.7253 GLU 401 -1.2936 ILE 402 -0.2719 MET 403 -0.2719 GLN 404 -0.2719 HIS 405 -0.2719 ARG 406 0.7253 PHE 407 -0.2719 PHE 408 -0.2719 ALA 409 -0.2719 GLY 410 -0.2719 ILE 411 -0.2719 VAL 412 -0.2719 TRP 413 -0.2719 GLN 414 -0.2719 HIS 415 -0.2719 VAL 416 -0.2719 TYR 417 -0.2719 GLU 418 -1.2936 LYS 419 0.7253 LYS 420 0.7253 LEU 421 -0.2719 SER 422 -0.6994 PHE 425 -0.2719 LYS 426 0.7253 GLN 428 -0.2719 VAL 429 -0.2719 THR 430 -0.2719 SER 431 -0.6994 GLU 432 -1.2936 THR 433 -0.2719 ASP 434 -1.2936 THR 435 -0.2719 ARG 436 0.7253 TYR 437 -0.2719 PHE 438 -0.2719 ASP 439 -1.2936 GLU 440 -1.2936 GLU 441 -1.2936 PHE 442 -0.2719 THR 443 -0.2719 ALA 444 -0.2719 GLN 445 -0.2719 MET 446 -0.2719 ILE 447 -0.2719 THR 448 -0.2719 ILE 449 -0.2719 THR 450 -0.2719 ASP 453 -1.2936 GLN 454 -0.2719 ASP 455 -1.2936 ASP 456 -1.2936 SER 457 -0.6994 MET 458 -0.2719 GLU 459 -1.2936 CYS 460 -1.2719 VAL 461 -0.2719 ASP 462 -1.2936 SER 463 -0.6994 GLU 464 -1.2936 ARG 465 0.7253 ARG 466 0.7253 HIS 468 -0.2719 PHE 469 -0.2719 GLN 471 -0.2719 PHE 472 -0.2719 SER 473 -0.6994 TYR 474 -0.2719 SER 475 -0.6994 ALA 476 -0.2719 SER 477 -0.6994 GLY 478 -0.2719 THR 479 -0.2719 ALA 480 0.296 Correct charges are unknown for 23 non-standard atom names in otherwise standard residues Charges of 0.0 were assigned to the unknown atoms 1 model(s) had non-integral total charge Details in reply log No incomplete side chains No SEQRES records for frame_1001000.pdb (#0) principal chain; guessing terminii instead Chain-initial residues that are actual N terminii: MET 1 Chain-initial residues that are not actual N terminii: Chain-final residues that are actual C terminii: ALA 480 Chain-final residues that are not actual C terminii: 395 hydrogen bonds Hydrogens added Charge model: AMBER ff14SB Non-standard atom names: LEU HN (LEU 12 HN, LEU 28 HN, LEU 29 HN + 38 others) ASN HN (ASN 31 HN, ASN 53 HN, ASN 54 HN + 10 others) GLY HN (GLY 10 HN, GLY 16 HN, GLY 33 HN + 27 others) SER HN (SER 2 HN, SER 56 HN, SER 122 HN + 20 others) SER HG1 (SER 2 HG1, SER 56 HG1, SER 122 HG1 + 20 others) ALA OT1 (ALA 480 OT1) TYR HN (TYR 18 HN, TYR 26 HN, TYR 38 HN + 15 others) ILE HN (ILE 6 HN, ILE 19 HN, ILE 36 HN + 17 others) ARG HN (ARG 15 HN, ARG 23 HN, ARG 25 HN + 27 others) VAL HN (VAL 4 HN, VAL 7 HN, VAL 45 HN + 25 others) TRP HN (TRP 11 HN, TRP 22 HN, TRP 80 HN + 4 others) PHE HN (PHE 27 HN, PHE 35 HN, PHE 55 HN + 24 others) LYS HN (LYS 8 HN, LYS 14 HN, LYS 20 HN + 33 others) ASP HN (ASP 3 HN, ASP 32 HN, ASP 44 HN + 25 others) HIS HN (HIS 13 HN, HIS 89 HN, HIS 143 HN + 10 others) CYS HG1 (CYS 60 HG1, CYS 77 HG1, CYS 224 HG1 + 4 others) ALA HN (ALA 5 HN, ALA 50 HN, ALA 58 HN + 22 others) GLU HN (GLU 9 HN, GLU 17 HN, GLU 40 HN + 46 others) CYS HN (CYS 60 HN, CYS 77 HN, CYS 224 HN + 4 others) MET HN (MET 63 HN, MET 118 HN, MET 134 HN + 12 others) GLN HN (GLN 43 HN, GLN 47 HN, GLN 59 HN + 14 others) THR HN (THR 21 HN, THR 34 HN, THR 65 HN + 27 others) ALA OT2 (ALA 480 OT2) Total charge for #0: -152.379 The following residues had non-integral charges: SER 2 -0.6994 ASP 3 -1.2936 VAL 4 -0.2719 ALA 5 -0.2719 ILE 6 -0.2719 VAL 7 -0.2719 LYS 8 0.7253 GLU 9 -1.2936 GLY 10 -0.2719 TRP 11 -0.2719 LEU 12 -0.2719 HIS 13 -0.2719 LYS 14 0.7253 ARG 15 0.7253 GLY 16 -0.2719 GLU 17 -1.2936 TYR 18 -0.2719 ILE 19 -0.2719 LYS 20 0.7253 THR 21 -0.2719 TRP 22 -0.2719 ARG 23 0.7253 ARG 25 0.7253 TYR 26 -0.2719 PHE 27 -0.2719 LEU 28 -0.2719 LEU 29 -0.2719 LYS 30 0.7253 ASN 31 -0.2719 ASP 32 -1.2936 GLY 33 -0.2719 THR 34 -0.2719 PHE 35 -0.2719 ILE 36 -0.2719 GLY 37 -0.2719 TYR 38 -0.2719 LYS 39 0.7253 GLU 40 -1.2936 ARG 41 0.7253 GLN 43 -0.2719 ASP 44 -1.2936 VAL 45 -0.2719 ASP 46 -1.2936 GLN 47 -0.2719 ARG 48 0.7253 GLU 49 -1.2936 ALA 50 -0.2719 LEU 52 -0.2719 ASN 53 -0.2719 ASN 54 -0.2719 PHE 55 -0.2719 SER 56 -0.6994 VAL 57 -0.2719 ALA 58 -0.2719 GLN 59 -0.2719 CYS 60 -1.2719 GLN 61 -0.2719 LEU 62 -0.2719 MET 63 -0.2719 LYS 64 0.7253 THR 65 -0.2719 GLU 66 -1.2936 ARG 67 0.7253 ARG 69 0.7253 ASN 71 -0.2719 THR 72 -0.2719 PHE 73 -0.2719 ILE 74 -0.2719 ILE 75 -0.2719 ARG 76 0.7253 CYS 77 -1.2719 LEU 78 -0.2719 GLN 79 -0.2719 TRP 80 -0.2719 THR 81 -0.2719 THR 82 -0.2719 VAL 83 -0.2719 ILE 84 -0.2719 GLU 85 -1.2936 ARG 86 0.7253 THR 87 -0.2719 PHE 88 -0.2719 HIS 89 -0.2719 VAL 90 -0.2719 GLU 91 -1.2936 THR 92 -0.2719 GLU 94 -1.2936 GLU 95 -1.2936 ARG 96 0.7253 GLU 97 -1.2936 GLU 98 -1.2936 TRP 99 -0.2719 THR 100 -0.2719 THR 101 -0.2719 ALA 102 -0.2719 ILE 103 -0.2719 GLN 104 -0.2719 THR 105 -0.2719 VAL 106 -0.2719 ALA 107 -0.2719 ASP 108 -1.2936 GLY 109 -0.2719 LEU 110 -0.2719 LYS 111 0.7253 LYS 112 0.7253 GLN 113 -0.2719 GLU 114 -1.2936 GLU 115 -1.2936 GLU 116 -1.2936 GLU 117 -1.2936 MET 118 -0.2719 ASP 119 -1.2936 PHE 120 -0.2719 ARG 121 0.7253 SER 122 -0.6994 GLY 123 -0.2719 SER 124 -0.6994 SER 126 -0.6994 ASP 127 -1.2936 ASN 128 -0.2719 SER 129 -0.6994 GLY 130 -0.2719 ALA 131 -0.2719 GLU 132 -1.2936 GLU 133 -1.2936 MET 134 -0.2719 GLU 135 -1.2936 VAL 136 -0.2719 SER 137 -0.6994 LEU 138 -0.2719 ALA 139 -0.2719 LYS 140 0.7253 LYS 142 0.7253 HIS 143 -0.2719 ARG 144 0.7253 VAL 145 -0.2719 THR 146 -0.2719 MET 147 -0.2719 ASN 148 -0.2719 GLU 149 -1.2936 PHE 150 -0.2719 GLU 151 -1.2936 TYR 152 -0.2719 LEU 153 -0.2719 LYS 154 0.7253 LEU 155 -0.2719 LEU 156 -0.2719 GLY 157 -0.2719 LYS 158 0.7253 GLY 159 -0.2719 THR 160 -0.2719 PHE 161 -0.2719 GLY 162 -0.2719 LYS 163 0.7253 VAL 164 -0.2719 ILE 165 -0.2719 LEU 166 -0.2719 VAL 167 -0.2719 LYS 168 0.7253 GLU 169 -1.2936 LYS 170 0.7253 ALA 171 -0.2719 THR 172 -0.2719 GLY 173 -0.2719 ARG 174 0.7253 TYR 175 -0.2719 TYR 176 -0.2719 ALA 177 -0.2719 MET 178 -0.2719 LYS 179 0.7253 ILE 180 -0.2719 LEU 181 -0.2719 LYS 182 0.7253 LYS 183 0.7253 GLU 184 -1.2936 VAL 185 -0.2719 ILE 186 -0.2719 VAL 187 -0.2719 ALA 188 -0.2719 LYS 189 0.7253 ASP 190 -1.2936 GLU 191 -1.2936 VAL 192 -0.2719 ALA 193 -0.2719 HIS 194 -0.2719 THR 195 -0.2719 LEU 196 -0.2719 THR 197 -0.2719 GLU 198 -1.2936 ASN 199 -0.2719 ARG 200 0.7253 VAL 201 -0.2719 LEU 202 -0.2719 GLN 203 -0.2719 ASN 204 -0.2719 SER 205 -0.6994 ARG 206 0.7253 HIS 207 -0.2719 PHE 209 -0.2719 LEU 210 -0.2719 THR 211 -0.2719 ALA 212 -0.2719 LEU 213 -0.2719 LYS 214 0.7253 TYR 215 -0.2719 SER 216 -0.6994 PHE 217 -0.2719 GLN 218 -0.2719 THR 219 -0.2719 HIS 220 -0.2719 ASP 221 -1.2936 ARG 222 0.7253 LEU 223 -0.2719 CYS 224 -1.2719 PHE 225 -0.2719 VAL 226 -0.2719 MET 227 -0.2719 GLU 228 -1.2936 TYR 229 -0.2719 ALA 230 -0.2719 ASN 231 -0.2719 GLY 232 -0.2719 GLY 233 -0.2719 GLU 234 -1.2936 LEU 235 -0.2719 PHE 236 -0.2719 PHE 237 -0.2719 HIS 238 -0.2719 LEU 239 -0.2719 SER 240 -0.6994 ARG 241 0.7253 GLU 242 -1.2936 ARG 243 0.7253 VAL 244 -0.2719 PHE 245 -0.2719 SER 246 -0.6994 GLU 247 -1.2936 ASP 248 -1.2936 ARG 249 0.7253 ALA 250 -0.2719 ARG 251 0.7253 PHE 252 -0.2719 TYR 253 -0.2719 GLY 254 -0.2719 ALA 255 -0.2719 GLU 256 -1.2936 ILE 257 -0.2719 VAL 258 -0.2719 SER 259 -0.6994 ALA 260 -0.2719 LEU 261 -0.2719 ASP 262 -1.2936 TYR 263 -0.2719 LEU 264 -0.2719 HIS 265 -0.2719 SER 266 -0.6994 GLU 267 -1.2936 LYS 268 0.7253 ASN 269 -0.2719 VAL 270 -0.2719 VAL 271 -0.2719 TYR 272 -0.2719 ARG 273 0.7253 ASP 274 -1.2936 LEU 275 -0.2719 LYS 276 0.7253 LEU 277 -0.2719 GLU 278 -1.2936 ASN 279 -0.2719 LEU 280 -0.2719 MET 281 -0.2719 LEU 282 -0.2719 ASP 283 -1.2936 LYS 284 0.7253 ASP 285 -1.2936 GLY 286 -0.2719 HIS 287 -0.2719 ILE 288 -0.2719 LYS 289 0.7253 ILE 290 -0.2719 THR 291 -0.2719 ASP 292 -1.2936 PHE 293 -0.2719 GLY 294 -0.2719 LEU 295 -0.2719 CYS 296 -1.2719 LYS 297 0.7253 GLU 298 -1.2936 GLY 299 -0.2719 ILE 300 -0.2719 LYS 301 0.7253 ASP 302 -1.2936 GLY 303 -0.2719 ALA 304 -0.2719 THR 305 -0.2719 MET 306 -0.2719 LYS 307 0.7253 THR 308 -0.2719 PHE 309 -0.2719 CYS 310 -1.2719 GLY 311 -0.2719 THR 312 -0.2719 GLU 314 -1.2936 TYR 315 -0.2719 LEU 316 -0.2719 ALA 317 -0.2719 GLU 319 -1.2936 VAL 320 -0.2719 LEU 321 -0.2719 GLU 322 -1.2936 ASP 323 -1.2936 ASN 324 -0.2719 ASP 325 -1.2936 TYR 326 -0.2719 GLY 327 -0.2719 ARG 328 0.7253 ALA 329 -0.2719 VAL 330 -0.2719 ASP 331 -1.2936 TRP 332 -0.2719 TRP 333 -0.2719 GLY 334 -0.2719 LEU 335 -0.2719 GLY 336 -0.2719 VAL 337 -0.2719 VAL 338 -0.2719 MET 339 -0.2719 TYR 340 -0.2719 GLU 341 -1.2936 MET 342 -0.2719 MET 343 -0.2719 CYS 344 -1.2719 GLY 345 -0.2719 ARG 346 0.7253 LEU 347 -0.2719 PHE 349 -0.2719 TYR 350 -0.2719 ASN 351 -0.2719 GLN 352 -0.2719 ASP 353 -1.2936 HIS 354 -0.2719 GLU 355 -1.2936 LYS 356 0.7253 LEU 357 -0.2719 PHE 358 -0.2719 GLU 359 -1.2936 LEU 360 -0.2719 ILE 361 -0.2719 LEU 362 -0.2719 MET 363 -0.2719 GLU 364 -1.2936 GLU 365 -1.2936 ILE 366 -0.2719 ARG 367 0.7253 PHE 368 -0.2719 ARG 370 0.7253 THR 371 -0.2719 LEU 372 -0.2719 GLY 373 -0.2719 GLU 375 -1.2936 ALA 376 -0.2719 LYS 377 0.7253 SER 378 -0.6994 LEU 379 -0.2719 LEU 380 -0.2719 SER 381 -0.6994 GLY 382 -0.2719 LEU 383 -0.2719 LEU 384 -0.2719 LYS 385 0.7253 LYS 386 0.7253 ASP 387 -1.2936 LYS 389 0.7253 GLN 390 -0.2719 ARG 391 0.7253 LEU 392 -0.2719 GLY 393 -0.2719 GLY 394 -0.2719 GLY 395 -0.2719 SER 396 -0.6994 GLU 397 -1.2936 ASP 398 -1.2936 ALA 399 -0.2719 LYS 400 0.7253 GLU 401 -1.2936 ILE 402 -0.2719 MET 403 -0.2719 GLN 404 -0.2719 HIS 405 -0.2719 ARG 406 0.7253 PHE 407 -0.2719 PHE 408 -0.2719 ALA 409 -0.2719 GLY 410 -0.2719 ILE 411 -0.2719 VAL 412 -0.2719 TRP 413 -0.2719 GLN 414 -0.2719 HIS 415 -0.2719 VAL 416 -0.2719 TYR 417 -0.2719 GLU 418 -1.2936 LYS 419 0.7253 LYS 420 0.7253 LEU 421 -0.2719 SER 422 -0.6994 PHE 425 -0.2719 LYS 426 0.7253 GLN 428 -0.2719 VAL 429 -0.2719 THR 430 -0.2719 SER 431 -0.6994 GLU 432 -1.2936 THR 433 -0.2719 ASP 434 -1.2936 THR 435 -0.2719 ARG 436 0.7253 TYR 437 -0.2719 PHE 438 -0.2719 ASP 439 -1.2936 GLU 440 -1.2936 GLU 441 -1.2936 PHE 442 -0.2719 THR 443 -0.2719 ALA 444 -0.2719 GLN 445 -0.2719 MET 446 -0.2719 ILE 447 -0.2719 THR 448 -0.2719 ILE 449 -0.2719 THR 450 -0.2719 ASP 453 -1.2936 GLN 454 -0.2719 ASP 455 -1.2936 ASP 456 -1.2936 SER 457 -0.6994 MET 458 -0.2719 GLU 459 -1.2936 CYS 460 -1.2719 VAL 461 -0.2719 ASP 462 -1.2936 SER 463 -0.6994 GLU 464 -1.2936 ARG 465 0.7253 ARG 466 0.7253 HIS 468 -0.2719 PHE 469 -0.2719 GLN 471 -0.2719 PHE 472 -0.2719 SER 473 -0.6994 TYR 474 -0.2719 SER 475 -0.6994 ALA 476 -0.2719 SER 477 -0.6994 GLY 478 -0.2719 THR 479 -0.2719 ALA 480 0.296 Correct charges are unknown for 23 non-standard atom names in otherwise standard residues Charges of 0.0 were assigned to the unknown atoms 1 model(s) had non-integral total charge Details in reply log The following problems occurred while reading PDB file for frame_853960.pdb warning: Ignored bad PDB record found on line 1 warning: Ignored bad PDB record found on line 3 Model 0 (frame_853960.pdb) appears to be a protein without secondary structure assignments. Automatically computing assignments using 'ksdssp' and parameter values: energy cutoff -0.5 minimum helix length 3 minimum strand length 3 Use command 'help ksdssp' for more information. Residues with incomplete side chains: ILE 6 ILE 19 ILE 36 ILE 74 ILE 75 ILE 84 ILE 103 ILE 165 ILE 180 ILE 186 ILE 257 ILE 288 ILE 290 ILE 300 ILE 361 ILE 366 ILE 402 ILE 411 ILE 447 ILE 449 Replacing each by 'swapaa same (residue atom spec) lib Dunbrack preserve True' ILE 6: phi -107.2, psi 108.1 trans Chi angles for ILE 6: -68.8 ILE 19: phi -140.8, psi 145.1 trans Chi angles for ILE 19: -160.5 ILE 36: phi -119.2, psi 123.0 trans Chi angles for ILE 36: -36.7 ILE 74: phi -113.1, psi 135.8 trans Chi angles for ILE 74: -50.0 ILE 75: phi -140.4, psi 153.3 trans Chi angles for ILE 75: 43.5 ILE 84: phi -129.2, psi 117.8 trans Chi angles for ILE 84: -66.0 ILE 103: phi -69.8, psi -30.0 trans Chi angles for ILE 103: -59.8 ILE 165: phi -117.7, psi 158.0 trans Chi angles for ILE 165: 51.0 ILE 180: phi -103.1, psi 117.0 trans Chi angles for ILE 180: -57.2 ILE 186: phi -68.7, psi 152.2 trans Chi angles for ILE 186: 54.6 ILE 257: phi -68.8, psi -40.9 trans Chi angles for ILE 257: -56.1 ILE 288: phi -92.0, psi 124.5 trans Chi angles for ILE 288: -51.5 ILE 290: phi -121.9, psi 123.0 trans Chi angles for ILE 290: -61.5 ILE 300: phi -70.1, psi 136.1 trans Chi angles for ILE 300: -61.5 ILE 361: phi -68.8, psi -37.9 trans Chi angles for ILE 361: -56.6 ILE 366: phi -92.8, psi 158.8 trans Chi angles for ILE 366: -14.9 ILE 402: phi -67.9, psi -50.9 trans Chi angles for ILE 402: -52.7 ILE 411: phi -115.4, psi 158.5 trans Chi angles for ILE 411: 45.5 ILE 447: phi -59.2, psi 150.3 trans Chi angles for ILE 447: 45.2 ILE 449: phi -136.8, psi 151.6 trans Chi angles for ILE 449: 55.5 Applying ILE rotamer (chi angles: -67.2 169.2) to ILE 103 Applying ILE rotamer (chi angles: 60.9 170.1) to ILE 447 Applying ILE rotamer (chi angles: -171.9 70.5) to ILE 19 Applying ILE rotamer (chi angles: -67.0 169.0) to ILE 361 Applying ILE rotamer (chi angles: -57.7 -65.9) to ILE 84 Applying ILE rotamer (chi angles: 62.4 170.2) to ILE 186 Applying ILE rotamer (chi angles: -62.2 169.5) to ILE 74 Applying ILE rotamer (chi angles: -56.4 -59.2) to ILE 288 Applying ILE rotamer (chi angles: -57.4 -60.3) to ILE 366 Applying ILE rotamer (chi angles: 61.8 171.3) to ILE 165 Applying ILE rotamer (chi angles: -60.4 170.3) to ILE 180 Applying ILE rotamer (chi angles: -67.0 169.0) to ILE 257 Applying ILE rotamer (chi angles: -59.9 171.3) to ILE 290 Applying ILE rotamer (chi angles: -59.2 171.5) to ILE 6 Applying ILE rotamer (chi angles: 61.8 171.3) to ILE 411 Applying ILE rotamer (chi angles: 60.0 172.1) to ILE 449 Applying ILE rotamer (chi angles: -66.5 168.5) to ILE 402 Applying ILE rotamer (chi angles: -59.9 171.3) to ILE 36 Applying ILE rotamer (chi angles: 60.0 172.1) to ILE 75 Applying ILE rotamer (chi angles: -64.7 169.9) to ILE 300 No SEQRES records for frame_853960.pdb (#0) principal chain; guessing terminii instead Chain-initial residues that are actual N terminii: MET 1 Chain-initial residues that are not actual N terminii: Chain-final residues that are actual C terminii: ALA 480 Chain-final residues that are not actual C terminii: 412 hydrogen bonds Hydrogens added Charge model: AMBER ff14SB Non-standard atom names: LEU HN (LEU 12 HN, LEU 28 HN, LEU 29 HN + 38 others) ASN HN (ASN 31 HN, ASN 53 HN, ASN 54 HN + 10 others) GLY HN (GLY 10 HN, GLY 16 HN, GLY 33 HN + 27 others) SER HN (SER 2 HN, SER 56 HN, SER 122 HN + 20 others) SER HG1 (SER 2 HG1, SER 56 HG1, SER 122 HG1 + 20 others) ALA OT1 (ALA 480 OT1) TYR HN (TYR 18 HN, TYR 26 HN, TYR 38 HN + 15 others) ILE HN (ILE 6 HN, ILE 19 HN, ILE 36 HN + 17 others) ARG HN (ARG 15 HN, ARG 23 HN, ARG 25 HN + 27 others) VAL HN (VAL 4 HN, VAL 7 HN, VAL 45 HN + 25 others) TRP HN (TRP 11 HN, TRP 22 HN, TRP 80 HN + 4 others) PHE HN (PHE 27 HN, PHE 35 HN, PHE 55 HN + 24 others) LYS HN (LYS 8 HN, LYS 14 HN, LYS 20 HN + 33 others) ASP HN (ASP 3 HN, ASP 32 HN, ASP 44 HN + 25 others) HIS HN (HIS 13 HN, HIS 89 HN, HIS 143 HN + 10 others) CYS HG1 (CYS 60 HG1, CYS 77 HG1, CYS 224 HG1 + 4 others) ALA HN (ALA 5 HN, ALA 50 HN, ALA 58 HN + 22 others) GLU HN (GLU 9 HN, GLU 17 HN, GLU 40 HN + 46 others) CYS HN (CYS 60 HN, CYS 77 HN, CYS 224 HN + 4 others) MET HN (MET 63 HN, MET 118 HN, MET 134 HN + 12 others) GLN HN (GLN 43 HN, GLN 47 HN, GLN 59 HN + 14 others) THR HN (THR 21 HN, THR 34 HN, THR 65 HN + 27 others) ALA OT2 (ALA 480 OT2) Total charge for #0: -152.379 The following residues had non-integral charges: SER 2 -0.6994 ASP 3 -1.2936 VAL 4 -0.2719 ALA 5 -0.2719 ILE 6 -0.2719 VAL 7 -0.2719 LYS 8 0.7253 GLU 9 -1.2936 GLY 10 -0.2719 TRP 11 -0.2719 LEU 12 -0.2719 HIS 13 -0.2719 LYS 14 0.7253 ARG 15 0.7253 GLY 16 -0.2719 GLU 17 -1.2936 TYR 18 -0.2719 ILE 19 -0.2719 LYS 20 0.7253 THR 21 -0.2719 TRP 22 -0.2719 ARG 23 0.7253 ARG 25 0.7253 TYR 26 -0.2719 PHE 27 -0.2719 LEU 28 -0.2719 LEU 29 -0.2719 LYS 30 0.7253 ASN 31 -0.2719 ASP 32 -1.2936 GLY 33 -0.2719 THR 34 -0.2719 PHE 35 -0.2719 ILE 36 -0.2719 GLY 37 -0.2719 TYR 38 -0.2719 LYS 39 0.7253 GLU 40 -1.2936 ARG 41 0.7253 GLN 43 -0.2719 ASP 44 -1.2936 VAL 45 -0.2719 ASP 46 -1.2936 GLN 47 -0.2719 ARG 48 0.7253 GLU 49 -1.2936 ALA 50 -0.2719 LEU 52 -0.2719 ASN 53 -0.2719 ASN 54 -0.2719 PHE 55 -0.2719 SER 56 -0.6994 VAL 57 -0.2719 ALA 58 -0.2719 GLN 59 -0.2719 CYS 60 -1.2719 GLN 61 -0.2719 LEU 62 -0.2719 MET 63 -0.2719 LYS 64 0.7253 THR 65 -0.2719 GLU 66 -1.2936 ARG 67 0.7253 ARG 69 0.7253 ASN 71 -0.2719 THR 72 -0.2719 PHE 73 -0.2719 ILE 74 -0.2719 ILE 75 -0.2719 ARG 76 0.7253 CYS 77 -1.2719 LEU 78 -0.2719 GLN 79 -0.2719 TRP 80 -0.2719 THR 81 -0.2719 THR 82 -0.2719 VAL 83 -0.2719 ILE 84 -0.2719 GLU 85 -1.2936 ARG 86 0.7253 THR 87 -0.2719 PHE 88 -0.2719 HIS 89 -0.2719 VAL 90 -0.2719 GLU 91 -1.2936 THR 92 -0.2719 GLU 94 -1.2936 GLU 95 -1.2936 ARG 96 0.7253 GLU 97 -1.2936 GLU 98 -1.2936 TRP 99 -0.2719 THR 100 -0.2719 THR 101 -0.2719 ALA 102 -0.2719 ILE 103 -0.2719 GLN 104 -0.2719 THR 105 -0.2719 VAL 106 -0.2719 ALA 107 -0.2719 ASP 108 -1.2936 GLY 109 -0.2719 LEU 110 -0.2719 LYS 111 0.7253 LYS 112 0.7253 GLN 113 -0.2719 GLU 114 -1.2936 GLU 115 -1.2936 GLU 116 -1.2936 GLU 117 -1.2936 MET 118 -0.2719 ASP 119 -1.2936 PHE 120 -0.2719 ARG 121 0.7253 SER 122 -0.6994 GLY 123 -0.2719 SER 124 -0.6994 SER 126 -0.6994 ASP 127 -1.2936 ASN 128 -0.2719 SER 129 -0.6994 GLY 130 -0.2719 ALA 131 -0.2719 GLU 132 -1.2936 GLU 133 -1.2936 MET 134 -0.2719 GLU 135 -1.2936 VAL 136 -0.2719 SER 137 -0.6994 LEU 138 -0.2719 ALA 139 -0.2719 LYS 140 0.7253 LYS 142 0.7253 HIS 143 -0.2719 ARG 144 0.7253 VAL 145 -0.2719 THR 146 -0.2719 MET 147 -0.2719 ASN 148 -0.2719 GLU 149 -1.2936 PHE 150 -0.2719 GLU 151 -1.2936 TYR 152 -0.2719 LEU 153 -0.2719 LYS 154 0.7253 LEU 155 -0.2719 LEU 156 -0.2719 GLY 157 -0.2719 LYS 158 0.7253 GLY 159 -0.2719 THR 160 -0.2719 PHE 161 -0.2719 GLY 162 -0.2719 LYS 163 0.7253 VAL 164 -0.2719 ILE 165 -0.2719 LEU 166 -0.2719 VAL 167 -0.2719 LYS 168 0.7253 GLU 169 -1.2936 LYS 170 0.7253 ALA 171 -0.2719 THR 172 -0.2719 GLY 173 -0.2719 ARG 174 0.7253 TYR 175 -0.2719 TYR 176 -0.2719 ALA 177 -0.2719 MET 178 -0.2719 LYS 179 0.7253 ILE 180 -0.2719 LEU 181 -0.2719 LYS 182 0.7253 LYS 183 0.7253 GLU 184 -1.2936 VAL 185 -0.2719 ILE 186 -0.2719 VAL 187 -0.2719 ALA 188 -0.2719 LYS 189 0.7253 ASP 190 -1.2936 GLU 191 -1.2936 VAL 192 -0.2719 ALA 193 -0.2719 HIS 194 -0.2719 THR 195 -0.2719 LEU 196 -0.2719 THR 197 -0.2719 GLU 198 -1.2936 ASN 199 -0.2719 ARG 200 0.7253 VAL 201 -0.2719 LEU 202 -0.2719 GLN 203 -0.2719 ASN 204 -0.2719 SER 205 -0.6994 ARG 206 0.7253 HIS 207 -0.2719 PHE 209 -0.2719 LEU 210 -0.2719 THR 211 -0.2719 ALA 212 -0.2719 LEU 213 -0.2719 LYS 214 0.7253 TYR 215 -0.2719 SER 216 -0.6994 PHE 217 -0.2719 GLN 218 -0.2719 THR 219 -0.2719 HIS 220 -0.2719 ASP 221 -1.2936 ARG 222 0.7253 LEU 223 -0.2719 CYS 224 -1.2719 PHE 225 -0.2719 VAL 226 -0.2719 MET 227 -0.2719 GLU 228 -1.2936 TYR 229 -0.2719 ALA 230 -0.2719 ASN 231 -0.2719 GLY 232 -0.2719 GLY 233 -0.2719 GLU 234 -1.2936 LEU 235 -0.2719 PHE 236 -0.2719 PHE 237 -0.2719 HIS 238 -0.2719 LEU 239 -0.2719 SER 240 -0.6994 ARG 241 0.7253 GLU 242 -1.2936 ARG 243 0.7253 VAL 244 -0.2719 PHE 245 -0.2719 SER 246 -0.6994 GLU 247 -1.2936 ASP 248 -1.2936 ARG 249 0.7253 ALA 250 -0.2719 ARG 251 0.7253 PHE 252 -0.2719 TYR 253 -0.2719 GLY 254 -0.2719 ALA 255 -0.2719 GLU 256 -1.2936 ILE 257 -0.2719 VAL 258 -0.2719 SER 259 -0.6994 ALA 260 -0.2719 LEU 261 -0.2719 ASP 262 -1.2936 TYR 263 -0.2719 LEU 264 -0.2719 HIS 265 -0.2719 SER 266 -0.6994 GLU 267 -1.2936 LYS 268 0.7253 ASN 269 -0.2719 VAL 270 -0.2719 VAL 271 -0.2719 TYR 272 -0.2719 ARG 273 0.7253 ASP 274 -1.2936 LEU 275 -0.2719 LYS 276 0.7253 LEU 277 -0.2719 GLU 278 -1.2936 ASN 279 -0.2719 LEU 280 -0.2719 MET 281 -0.2719 LEU 282 -0.2719 ASP 283 -1.2936 LYS 284 0.7253 ASP 285 -1.2936 GLY 286 -0.2719 HIS 287 -0.2719 ILE 288 -0.2719 LYS 289 0.7253 ILE 290 -0.2719 THR 291 -0.2719 ASP 292 -1.2936 PHE 293 -0.2719 GLY 294 -0.2719 LEU 295 -0.2719 CYS 296 -1.2719 LYS 297 0.7253 GLU 298 -1.2936 GLY 299 -0.2719 ILE 300 -0.2719 LYS 301 0.7253 ASP 302 -1.2936 GLY 303 -0.2719 ALA 304 -0.2719 THR 305 -0.2719 MET 306 -0.2719 LYS 307 0.7253 THR 308 -0.2719 PHE 309 -0.2719 CYS 310 -1.2719 GLY 311 -0.2719 THR 312 -0.2719 GLU 314 -1.2936 TYR 315 -0.2719 LEU 316 -0.2719 ALA 317 -0.2719 GLU 319 -1.2936 VAL 320 -0.2719 LEU 321 -0.2719 GLU 322 -1.2936 ASP 323 -1.2936 ASN 324 -0.2719 ASP 325 -1.2936 TYR 326 -0.2719 GLY 327 -0.2719 ARG 328 0.7253 ALA 329 -0.2719 VAL 330 -0.2719 ASP 331 -1.2936 TRP 332 -0.2719 TRP 333 -0.2719 GLY 334 -0.2719 LEU 335 -0.2719 GLY 336 -0.2719 VAL 337 -0.2719 VAL 338 -0.2719 MET 339 -0.2719 TYR 340 -0.2719 GLU 341 -1.2936 MET 342 -0.2719 MET 343 -0.2719 CYS 344 -1.2719 GLY 345 -0.2719 ARG 346 0.7253 LEU 347 -0.2719 PHE 349 -0.2719 TYR 350 -0.2719 ASN 351 -0.2719 GLN 352 -0.2719 ASP 353 -1.2936 HIS 354 -0.2719 GLU 355 -1.2936 LYS 356 0.7253 LEU 357 -0.2719 PHE 358 -0.2719 GLU 359 -1.2936 LEU 360 -0.2719 ILE 361 -0.2719 LEU 362 -0.2719 MET 363 -0.2719 GLU 364 -1.2936 GLU 365 -1.2936 ILE 366 -0.2719 ARG 367 0.7253 PHE 368 -0.2719 ARG 370 0.7253 THR 371 -0.2719 LEU 372 -0.2719 GLY 373 -0.2719 GLU 375 -1.2936 ALA 376 -0.2719 LYS 377 0.7253 SER 378 -0.6994 LEU 379 -0.2719 LEU 380 -0.2719 SER 381 -0.6994 GLY 382 -0.2719 LEU 383 -0.2719 LEU 384 -0.2719 LYS 385 0.7253 LYS 386 0.7253 ASP 387 -1.2936 LYS 389 0.7253 GLN 390 -0.2719 ARG 391 0.7253 LEU 392 -0.2719 GLY 393 -0.2719 GLY 394 -0.2719 GLY 395 -0.2719 SER 396 -0.6994 GLU 397 -1.2936 ASP 398 -1.2936 ALA 399 -0.2719 LYS 400 0.7253 GLU 401 -1.2936 ILE 402 -0.2719 MET 403 -0.2719 GLN 404 -0.2719 HIS 405 -0.2719 ARG 406 0.7253 PHE 407 -0.2719 PHE 408 -0.2719 ALA 409 -0.2719 GLY 410 -0.2719 ILE 411 -0.2719 VAL 412 -0.2719 TRP 413 -0.2719 GLN 414 -0.2719 HIS 415 -0.2719 VAL 416 -0.2719 TYR 417 -0.2719 GLU 418 -1.2936 LYS 419 0.7253 LYS 420 0.7253 LEU 421 -0.2719 SER 422 -0.6994 PHE 425 -0.2719 LYS 426 0.7253 GLN 428 -0.2719 VAL 429 -0.2719 THR 430 -0.2719 SER 431 -0.6994 GLU 432 -1.2936 THR 433 -0.2719 ASP 434 -1.2936 THR 435 -0.2719 ARG 436 0.7253 TYR 437 -0.2719 PHE 438 -0.2719 ASP 439 -1.2936 GLU 440 -1.2936 GLU 441 -1.2936 PHE 442 -0.2719 THR 443 -0.2719 ALA 444 -0.2719 GLN 445 -0.2719 MET 446 -0.2719 ILE 447 -0.2719 THR 448 -0.2719 ILE 449 -0.2719 THR 450 -0.2719 ASP 453 -1.2936 GLN 454 -0.2719 ASP 455 -1.2936 ASP 456 -1.2936 SER 457 -0.6994 MET 458 -0.2719 GLU 459 -1.2936 CYS 460 -1.2719 VAL 461 -0.2719 ASP 462 -1.2936 SER 463 -0.6994 GLU 464 -1.2936 ARG 465 0.7253 ARG 466 0.7253 HIS 468 -0.2719 PHE 469 -0.2719 GLN 471 -0.2719 PHE 472 -0.2719 SER 473 -0.6994 TYR 474 -0.2719 SER 475 -0.6994 ALA 476 -0.2719 SER 477 -0.6994 GLY 478 -0.2719 THR 479 -0.2719 ALA 480 0.296 Correct charges are unknown for 23 non-standard atom names in otherwise standard residues Charges of 0.0 were assigned to the unknown atoms 1 model(s) had non-integral total charge Details in reply log The following problems occurred while reading PDB file for frame_747500.pdb warning: Ignored bad PDB record found on line 1 warning: Ignored bad PDB record found on line 3 Model 0 (frame_747500.pdb) appears to be a protein without secondary structure assignments. Automatically computing assignments using 'ksdssp' and parameter values: energy cutoff -0.5 minimum helix length 3 minimum strand length 3 Use command 'help ksdssp' for more information. Residues with incomplete side chains: ILE 6 ILE 19 ILE 36 ILE 74 ILE 75 ILE 84 ILE 103 ILE 165 ILE 180 ILE 186 ILE 257 ILE 288 ILE 290 ILE 300 ILE 361 ILE 366 ILE 402 ILE 411 ILE 447 ILE 449 Replacing each by 'swapaa same (residue atom spec) lib Dunbrack preserve True' ILE 6: phi -97.6, psi 123.0 trans Chi angles for ILE 6: -49.2 ILE 19: phi -110.9, psi 157.8 trans Chi angles for ILE 19: 56.5 ILE 36: phi -113.4, psi 132.3 trans Chi angles for ILE 36: -49.8 ILE 74: phi -106.1, psi 127.7 trans Chi angles for ILE 74: -55.6 ILE 75: phi -117.2, psi 133.7 trans Chi angles for ILE 75: -55.8 ILE 84: phi -98.3, psi 121.6 trans Chi angles for ILE 84: -68.6 ILE 103: phi -61.3, psi -46.5 trans Chi angles for ILE 103: -81.6 ILE 165: phi -113.3, psi 146.0 trans Chi angles for ILE 165: 49.5 ILE 180: phi -96.5, psi 127.6 trans Chi angles for ILE 180: -57.0 ILE 186: phi -68.3, psi 152.4 trans Chi angles for ILE 186: 58.6 ILE 257: phi -59.4, psi -43.6 trans Chi angles for ILE 257: -63.7 ILE 288: phi -95.2, psi 104.5 trans Chi angles for ILE 288: -54.8 ILE 290: phi -59.0, psi 103.3 trans Chi angles for ILE 290: -70.7 ILE 300: phi -59.3, psi 153.1 trans Chi angles for ILE 300: 69.1 ILE 361: phi -68.8, psi -24.6 trans Chi angles for ILE 361: 73.7 ILE 366: phi -48.8, psi 148.2 trans Chi angles for ILE 366: -156.2 ILE 402: phi -77.8, psi -45.6 trans Chi angles for ILE 402: -56.6 ILE 411: phi -123.7, psi 143.9 trans Chi angles for ILE 411: -172.2 ILE 447: phi -78.2, psi 130.4 trans Chi angles for ILE 447: -61.5 ILE 449: phi -104.2, psi 10.1 trans Chi angles for ILE 449: 52.1 Applying ILE rotamer (chi angles: 64.6 171.3) to ILE 361 Applying ILE rotamer (chi angles: -55.4 -59.0) to ILE 84 Applying ILE rotamer (chi angles: -65.5 168.9) to ILE 402 Applying ILE rotamer (chi angles: -60.7 170.4) to ILE 75 Applying ILE rotamer (chi angles: -61.2 170.5) to ILE 290 Applying ILE rotamer (chi angles: 60.6 171.1) to ILE 165 Applying ILE rotamer (chi angles: 61.7 170.9) to ILE 19 Applying ILE rotamer (chi angles: -168.6 167.4) to ILE 366 Applying ILE rotamer (chi angles: -68.1 168.5) to ILE 257 Applying ILE rotamer (chi angles: 62.4 170.2) to ILE 186 Applying ILE rotamer (chi angles: 63.8 170.0) to ILE 449 Applying ILE rotamer (chi angles: -61.3 170.0) to ILE 74 Applying ILE rotamer (chi angles: -61.3 170.0) to ILE 36 Applying ILE rotamer (chi angles: 60.9 170.1) to ILE 300 Applying ILE rotamer (chi angles: -67.8 167.9) to ILE 103 Applying ILE rotamer (chi angles: -62.9 169.7) to ILE 447 Applying ILE rotamer (chi angles: -54.1 -58.4) to ILE 288 Applying ILE rotamer (chi angles: -61.6 169.5) to ILE 180 Applying ILE rotamer (chi angles: -175.0 166.3) to ILE 411 Applying ILE rotamer (chi angles: -60.4 170.3) to ILE 6 No SEQRES records for frame_747500.pdb (#0) principal chain; guessing terminii instead Chain-initial residues that are actual N terminii: MET 1 Chain-initial residues that are not actual N terminii: Chain-final residues that are actual C terminii: ALA 480 Chain-final residues that are not actual C terminii: 399 hydrogen bonds Hydrogens added Charge model: AMBER ff14SB Non-standard atom names: LEU HN (LEU 12 HN, LEU 28 HN, LEU 29 HN + 38 others) ASN HN (ASN 31 HN, ASN 53 HN, ASN 54 HN + 10 others) GLY HN (GLY 10 HN, GLY 16 HN, GLY 33 HN + 27 others) SER HN (SER 2 HN, SER 56 HN, SER 122 HN + 20 others) SER HG1 (SER 2 HG1, SER 56 HG1, SER 122 HG1 + 20 others) ALA OT1 (ALA 480 OT1) TYR HN (TYR 18 HN, TYR 26 HN, TYR 38 HN + 15 others) ILE HN (ILE 6 HN, ILE 19 HN, ILE 36 HN + 17 others) ARG HN (ARG 15 HN, ARG 23 HN, ARG 25 HN + 27 others) VAL HN (VAL 4 HN, VAL 7 HN, VAL 45 HN + 25 others) TRP HN (TRP 11 HN, TRP 22 HN, TRP 80 HN + 4 others) PHE HN (PHE 27 HN, PHE 35 HN, PHE 55 HN + 24 others) LYS HN (LYS 8 HN, LYS 14 HN, LYS 20 HN + 33 others) ASP HN (ASP 3 HN, ASP 32 HN, ASP 44 HN + 25 others) HIS HN (HIS 13 HN, HIS 89 HN, HIS 143 HN + 10 others) CYS HG1 (CYS 60 HG1, CYS 77 HG1, CYS 224 HG1 + 4 others) ALA HN (ALA 5 HN, ALA 50 HN, ALA 58 HN + 22 others) GLU HN (GLU 9 HN, GLU 17 HN, GLU 40 HN + 46 others) CYS HN (CYS 60 HN, CYS 77 HN, CYS 224 HN + 4 others) MET HN (MET 63 HN, MET 118 HN, MET 134 HN + 12 others) GLN HN (GLN 43 HN, GLN 47 HN, GLN 59 HN + 14 others) THR HN (THR 21 HN, THR 34 HN, THR 65 HN + 27 others) ALA OT2 (ALA 480 OT2) Total charge for #0: -152.379 The following residues had non-integral charges: SER 2 -0.6994 ASP 3 -1.2936 VAL 4 -0.2719 ALA 5 -0.2719 ILE 6 -0.2719 VAL 7 -0.2719 LYS 8 0.7253 GLU 9 -1.2936 GLY 10 -0.2719 TRP 11 -0.2719 LEU 12 -0.2719 HIS 13 -0.2719 LYS 14 0.7253 ARG 15 0.7253 GLY 16 -0.2719 GLU 17 -1.2936 TYR 18 -0.2719 ILE 19 -0.2719 LYS 20 0.7253 THR 21 -0.2719 TRP 22 -0.2719 ARG 23 0.7253 ARG 25 0.7253 TYR 26 -0.2719 PHE 27 -0.2719 LEU 28 -0.2719 LEU 29 -0.2719 LYS 30 0.7253 ASN 31 -0.2719 ASP 32 -1.2936 GLY 33 -0.2719 THR 34 -0.2719 PHE 35 -0.2719 ILE 36 -0.2719 GLY 37 -0.2719 TYR 38 -0.2719 LYS 39 0.7253 GLU 40 -1.2936 ARG 41 0.7253 GLN 43 -0.2719 ASP 44 -1.2936 VAL 45 -0.2719 ASP 46 -1.2936 GLN 47 -0.2719 ARG 48 0.7253 GLU 49 -1.2936 ALA 50 -0.2719 LEU 52 -0.2719 ASN 53 -0.2719 ASN 54 -0.2719 PHE 55 -0.2719 SER 56 -0.6994 VAL 57 -0.2719 ALA 58 -0.2719 GLN 59 -0.2719 CYS 60 -1.2719 GLN 61 -0.2719 LEU 62 -0.2719 MET 63 -0.2719 LYS 64 0.7253 THR 65 -0.2719 GLU 66 -1.2936 ARG 67 0.7253 ARG 69 0.7253 ASN 71 -0.2719 THR 72 -0.2719 PHE 73 -0.2719 ILE 74 -0.2719 ILE 75 -0.2719 ARG 76 0.7253 CYS 77 -1.2719 LEU 78 -0.2719 GLN 79 -0.2719 TRP 80 -0.2719 THR 81 -0.2719 THR 82 -0.2719 VAL 83 -0.2719 ILE 84 -0.2719 GLU 85 -1.2936 ARG 86 0.7253 THR 87 -0.2719 PHE 88 -0.2719 HIS 89 -0.2719 VAL 90 -0.2719 GLU 91 -1.2936 THR 92 -0.2719 GLU 94 -1.2936 GLU 95 -1.2936 ARG 96 0.7253 GLU 97 -1.2936 GLU 98 -1.2936 TRP 99 -0.2719 THR 100 -0.2719 THR 101 -0.2719 ALA 102 -0.2719 ILE 103 -0.2719 GLN 104 -0.2719 THR 105 -0.2719 VAL 106 -0.2719 ALA 107 -0.2719 ASP 108 -1.2936 GLY 109 -0.2719 LEU 110 -0.2719 LYS 111 0.7253 LYS 112 0.7253 GLN 113 -0.2719 GLU 114 -1.2936 GLU 115 -1.2936 GLU 116 -1.2936 GLU 117 -1.2936 MET 118 -0.2719 ASP 119 -1.2936 PHE 120 -0.2719 ARG 121 0.7253 SER 122 -0.6994 GLY 123 -0.2719 SER 124 -0.6994 SER 126 -0.6994 ASP 127 -1.2936 ASN 128 -0.2719 SER 129 -0.6994 GLY 130 -0.2719 ALA 131 -0.2719 GLU 132 -1.2936 GLU 133 -1.2936 MET 134 -0.2719 GLU 135 -1.2936 VAL 136 -0.2719 SER 137 -0.6994 LEU 138 -0.2719 ALA 139 -0.2719 LYS 140 0.7253 LYS 142 0.7253 HIS 143 -0.2719 ARG 144 0.7253 VAL 145 -0.2719 THR 146 -0.2719 MET 147 -0.2719 ASN 148 -0.2719 GLU 149 -1.2936 PHE 150 -0.2719 GLU 151 -1.2936 TYR 152 -0.2719 LEU 153 -0.2719 LYS 154 0.7253 LEU 155 -0.2719 LEU 156 -0.2719 GLY 157 -0.2719 LYS 158 0.7253 GLY 159 -0.2719 THR 160 -0.2719 PHE 161 -0.2719 GLY 162 -0.2719 LYS 163 0.7253 VAL 164 -0.2719 ILE 165 -0.2719 LEU 166 -0.2719 VAL 167 -0.2719 LYS 168 0.7253 GLU 169 -1.2936 LYS 170 0.7253 ALA 171 -0.2719 THR 172 -0.2719 GLY 173 -0.2719 ARG 174 0.7253 TYR 175 -0.2719 TYR 176 -0.2719 ALA 177 -0.2719 MET 178 -0.2719 LYS 179 0.7253 ILE 180 -0.2719 LEU 181 -0.2719 LYS 182 0.7253 LYS 183 0.7253 GLU 184 -1.2936 VAL 185 -0.2719 ILE 186 -0.2719 VAL 187 -0.2719 ALA 188 -0.2719 LYS 189 0.7253 ASP 190 -1.2936 GLU 191 -1.2936 VAL 192 -0.2719 ALA 193 -0.2719 HIS 194 -0.2719 THR 195 -0.2719 LEU 196 -0.2719 THR 197 -0.2719 GLU 198 -1.2936 ASN 199 -0.2719 ARG 200 0.7253 VAL 201 -0.2719 LEU 202 -0.2719 GLN 203 -0.2719 ASN 204 -0.2719 SER 205 -0.6994 ARG 206 0.7253 HIS 207 -0.2719 PHE 209 -0.2719 LEU 210 -0.2719 THR 211 -0.2719 ALA 212 -0.2719 LEU 213 -0.2719 LYS 214 0.7253 TYR 215 -0.2719 SER 216 -0.6994 PHE 217 -0.2719 GLN 218 -0.2719 THR 219 -0.2719 HIS 220 -0.2719 ASP 221 -1.2936 ARG 222 0.7253 LEU 223 -0.2719 CYS 224 -1.2719 PHE 225 -0.2719 VAL 226 -0.2719 MET 227 -0.2719 GLU 228 -1.2936 TYR 229 -0.2719 ALA 230 -0.2719 ASN 231 -0.2719 GLY 232 -0.2719 GLY 233 -0.2719 GLU 234 -1.2936 LEU 235 -0.2719 PHE 236 -0.2719 PHE 237 -0.2719 HIS 238 -0.2719 LEU 239 -0.2719 SER 240 -0.6994 ARG 241 0.7253 GLU 242 -1.2936 ARG 243 0.7253 VAL 244 -0.2719 PHE 245 -0.2719 SER 246 -0.6994 GLU 247 -1.2936 ASP 248 -1.2936 ARG 249 0.7253 ALA 250 -0.2719 ARG 251 0.7253 PHE 252 -0.2719 TYR 253 -0.2719 GLY 254 -0.2719 ALA 255 -0.2719 GLU 256 -1.2936 ILE 257 -0.2719 VAL 258 -0.2719 SER 259 -0.6994 ALA 260 -0.2719 LEU 261 -0.2719 ASP 262 -1.2936 TYR 263 -0.2719 LEU 264 -0.2719 HIS 265 -0.2719 SER 266 -0.6994 GLU 267 -1.2936 LYS 268 0.7253 ASN 269 -0.2719 VAL 270 -0.2719 VAL 271 -0.2719 TYR 272 -0.2719 ARG 273 0.7253 ASP 274 -1.2936 LEU 275 -0.2719 LYS 276 0.7253 LEU 277 -0.2719 GLU 278 -1.2936 ASN 279 -0.2719 LEU 280 -0.2719 MET 281 -0.2719 LEU 282 -0.2719 ASP 283 -1.2936 LYS 284 0.7253 ASP 285 -1.2936 GLY 286 -0.2719 HIS 287 -0.2719 ILE 288 -0.2719 LYS 289 0.7253 ILE 290 -0.2719 THR 291 -0.2719 ASP 292 -1.2936 PHE 293 -0.2719 GLY 294 -0.2719 LEU 295 -0.2719 CYS 296 -1.2719 LYS 297 0.7253 GLU 298 -1.2936 GLY 299 -0.2719 ILE 300 -0.2719 LYS 301 0.7253 ASP 302 -1.2936 GLY 303 -0.2719 ALA 304 -0.2719 THR 305 -0.2719 MET 306 -0.2719 LYS 307 0.7253 THR 308 -0.2719 PHE 309 -0.2719 CYS 310 -1.2719 GLY 311 -0.2719 THR 312 -0.2719 GLU 314 -1.2936 TYR 315 -0.2719 LEU 316 -0.2719 ALA 317 -0.2719 GLU 319 -1.2936 VAL 320 -0.2719 LEU 321 -0.2719 GLU 322 -1.2936 ASP 323 -1.2936 ASN 324 -0.2719 ASP 325 -1.2936 TYR 326 -0.2719 GLY 327 -0.2719 ARG 328 0.7253 ALA 329 -0.2719 VAL 330 -0.2719 ASP 331 -1.2936 TRP 332 -0.2719 TRP 333 -0.2719 GLY 334 -0.2719 LEU 335 -0.2719 GLY 336 -0.2719 VAL 337 -0.2719 VAL 338 -0.2719 MET 339 -0.2719 TYR 340 -0.2719 GLU 341 -1.2936 MET 342 -0.2719 MET 343 -0.2719 CYS 344 -1.2719 GLY 345 -0.2719 ARG 346 0.7253 LEU 347 -0.2719 PHE 349 -0.2719 TYR 350 -0.2719 ASN 351 -0.2719 GLN 352 -0.2719 ASP 353 -1.2936 HIS 354 -0.2719 GLU 355 -1.2936 LYS 356 0.7253 LEU 357 -0.2719 PHE 358 -0.2719 GLU 359 -1.2936 LEU 360 -0.2719 ILE 361 -0.2719 LEU 362 -0.2719 MET 363 -0.2719 GLU 364 -1.2936 GLU 365 -1.2936 ILE 366 -0.2719 ARG 367 0.7253 PHE 368 -0.2719 ARG 370 0.7253 THR 371 -0.2719 LEU 372 -0.2719 GLY 373 -0.2719 GLU 375 -1.2936 ALA 376 -0.2719 LYS 377 0.7253 SER 378 -0.6994 LEU 379 -0.2719 LEU 380 -0.2719 SER 381 -0.6994 GLY 382 -0.2719 LEU 383 -0.2719 LEU 384 -0.2719 LYS 385 0.7253 LYS 386 0.7253 ASP 387 -1.2936 LYS 389 0.7253 GLN 390 -0.2719 ARG 391 0.7253 LEU 392 -0.2719 GLY 393 -0.2719 GLY 394 -0.2719 GLY 395 -0.2719 SER 396 -0.6994 GLU 397 -1.2936 ASP 398 -1.2936 ALA 399 -0.2719 LYS 400 0.7253 GLU 401 -1.2936 ILE 402 -0.2719 MET 403 -0.2719 GLN 404 -0.2719 HIS 405 -0.2719 ARG 406 0.7253 PHE 407 -0.2719 PHE 408 -0.2719 ALA 409 -0.2719 GLY 410 -0.2719 ILE 411 -0.2719 VAL 412 -0.2719 TRP 413 -0.2719 GLN 414 -0.2719 HIS 415 -0.2719 VAL 416 -0.2719 TYR 417 -0.2719 GLU 418 -1.2936 LYS 419 0.7253 LYS 420 0.7253 LEU 421 -0.2719 SER 422 -0.6994 PHE 425 -0.2719 LYS 426 0.7253 GLN 428 -0.2719 VAL 429 -0.2719 THR 430 -0.2719 SER 431 -0.6994 GLU 432 -1.2936 THR 433 -0.2719 ASP 434 -1.2936 THR 435 -0.2719 ARG 436 0.7253 TYR 437 -0.2719 PHE 438 -0.2719 ASP 439 -1.2936 GLU 440 -1.2936 GLU 441 -1.2936 PHE 442 -0.2719 THR 443 -0.2719 ALA 444 -0.2719 GLN 445 -0.2719 MET 446 -0.2719 ILE 447 -0.2719 THR 448 -0.2719 ILE 449 -0.2719 THR 450 -0.2719 ASP 453 -1.2936 GLN 454 -0.2719 ASP 455 -1.2936 ASP 456 -1.2936 SER 457 -0.6994 MET 458 -0.2719 GLU 459 -1.2936 CYS 460 -1.2719 VAL 461 -0.2719 ASP 462 -1.2936 SER 463 -0.6994 GLU 464 -1.2936 ARG 465 0.7253 ARG 466 0.7253 HIS 468 -0.2719 PHE 469 -0.2719 GLN 471 -0.2719 PHE 472 -0.2719 SER 473 -0.6994 TYR 474 -0.2719 SER 475 -0.6994 ALA 476 -0.2719 SER 477 -0.6994 GLY 478 -0.2719 THR 479 -0.2719 ALA 480 0.296 Correct charges are unknown for 23 non-standard atom names in otherwise standard residues Charges of 0.0 were assigned to the unknown atoms 1 model(s) had non-integral total charge Details in reply log No incomplete side chains No SEQRES records for frame_747500.pdb (#0) principal chain; guessing terminii instead Chain-initial residues that are actual N terminii: MET 1 Chain-initial residues that are not actual N terminii: Chain-final residues that are actual C terminii: ALA 480 Chain-final residues that are not actual C terminii: 399 hydrogen bonds Hydrogens added Charge model: AMBER ff14SB Non-standard atom names: LEU HN (LEU 12 HN, LEU 28 HN, LEU 29 HN + 38 others) ASN HN (ASN 31 HN, ASN 53 HN, ASN 54 HN + 10 others) GLY HN (GLY 10 HN, GLY 16 HN, GLY 33 HN + 27 others) SER HN (SER 2 HN, SER 56 HN, SER 122 HN + 20 others) SER HG1 (SER 2 HG1, SER 56 HG1, SER 122 HG1 + 20 others) ALA OT1 (ALA 480 OT1) TYR HN (TYR 18 HN, TYR 26 HN, TYR 38 HN + 15 others) ILE HN (ILE 6 HN, ILE 19 HN, ILE 36 HN + 17 others) ARG HN (ARG 15 HN, ARG 23 HN, ARG 25 HN + 27 others) VAL HN (VAL 4 HN, VAL 7 HN, VAL 45 HN + 25 others) TRP HN (TRP 11 HN, TRP 22 HN, TRP 80 HN + 4 others) PHE HN (PHE 27 HN, PHE 35 HN, PHE 55 HN + 24 others) LYS HN (LYS 8 HN, LYS 14 HN, LYS 20 HN + 33 others) ASP HN (ASP 3 HN, ASP 32 HN, ASP 44 HN + 25 others) HIS HN (HIS 13 HN, HIS 89 HN, HIS 143 HN + 10 others) CYS HG1 (CYS 60 HG1, CYS 77 HG1, CYS 224 HG1 + 4 others) ALA HN (ALA 5 HN, ALA 50 HN, ALA 58 HN + 22 others) GLU HN (GLU 9 HN, GLU 17 HN, GLU 40 HN + 46 others) CYS HN (CYS 60 HN, CYS 77 HN, CYS 224 HN + 4 others) MET HN (MET 63 HN, MET 118 HN, MET 134 HN + 12 others) GLN HN (GLN 43 HN, GLN 47 HN, GLN 59 HN + 14 others) THR HN (THR 21 HN, THR 34 HN, THR 65 HN + 27 others) ALA OT2 (ALA 480 OT2) Total charge for #0: -152.379 The following residues had non-integral charges: SER 2 -0.6994 ASP 3 -1.2936 VAL 4 -0.2719 ALA 5 -0.2719 ILE 6 -0.2719 VAL 7 -0.2719 LYS 8 0.7253 GLU 9 -1.2936 GLY 10 -0.2719 TRP 11 -0.2719 LEU 12 -0.2719 HIS 13 -0.2719 LYS 14 0.7253 ARG 15 0.7253 GLY 16 -0.2719 GLU 17 -1.2936 TYR 18 -0.2719 ILE 19 -0.2719 LYS 20 0.7253 THR 21 -0.2719 TRP 22 -0.2719 ARG 23 0.7253 ARG 25 0.7253 TYR 26 -0.2719 PHE 27 -0.2719 LEU 28 -0.2719 LEU 29 -0.2719 LYS 30 0.7253 ASN 31 -0.2719 ASP 32 -1.2936 GLY 33 -0.2719 THR 34 -0.2719 PHE 35 -0.2719 ILE 36 -0.2719 GLY 37 -0.2719 TYR 38 -0.2719 LYS 39 0.7253 GLU 40 -1.2936 ARG 41 0.7253 GLN 43 -0.2719 ASP 44 -1.2936 VAL 45 -0.2719 ASP 46 -1.2936 GLN 47 -0.2719 ARG 48 0.7253 GLU 49 -1.2936 ALA 50 -0.2719 LEU 52 -0.2719 ASN 53 -0.2719 ASN 54 -0.2719 PHE 55 -0.2719 SER 56 -0.6994 VAL 57 -0.2719 ALA 58 -0.2719 GLN 59 -0.2719 CYS 60 -1.2719 GLN 61 -0.2719 LEU 62 -0.2719 MET 63 -0.2719 LYS 64 0.7253 THR 65 -0.2719 GLU 66 -1.2936 ARG 67 0.7253 ARG 69 0.7253 ASN 71 -0.2719 THR 72 -0.2719 PHE 73 -0.2719 ILE 74 -0.2719 ILE 75 -0.2719 ARG 76 0.7253 CYS 77 -1.2719 LEU 78 -0.2719 GLN 79 -0.2719 TRP 80 -0.2719 THR 81 -0.2719 THR 82 -0.2719 VAL 83 -0.2719 ILE 84 -0.2719 GLU 85 -1.2936 ARG 86 0.7253 THR 87 -0.2719 PHE 88 -0.2719 HIS 89 -0.2719 VAL 90 -0.2719 GLU 91 -1.2936 THR 92 -0.2719 GLU 94 -1.2936 GLU 95 -1.2936 ARG 96 0.7253 GLU 97 -1.2936 GLU 98 -1.2936 TRP 99 -0.2719 THR 100 -0.2719 THR 101 -0.2719 ALA 102 -0.2719 ILE 103 -0.2719 GLN 104 -0.2719 THR 105 -0.2719 VAL 106 -0.2719 ALA 107 -0.2719 ASP 108 -1.2936 GLY 109 -0.2719 LEU 110 -0.2719 LYS 111 0.7253 LYS 112 0.7253 GLN 113 -0.2719 GLU 114 -1.2936 GLU 115 -1.2936 GLU 116 -1.2936 GLU 117 -1.2936 MET 118 -0.2719 ASP 119 -1.2936 PHE 120 -0.2719 ARG 121 0.7253 SER 122 -0.6994 GLY 123 -0.2719 SER 124 -0.6994 SER 126 -0.6994 ASP 127 -1.2936 ASN 128 -0.2719 SER 129 -0.6994 GLY 130 -0.2719 ALA 131 -0.2719 GLU 132 -1.2936 GLU 133 -1.2936 MET 134 -0.2719 GLU 135 -1.2936 VAL 136 -0.2719 SER 137 -0.6994 LEU 138 -0.2719 ALA 139 -0.2719 LYS 140 0.7253 LYS 142 0.7253 HIS 143 -0.2719 ARG 144 0.7253 VAL 145 -0.2719 THR 146 -0.2719 MET 147 -0.2719 ASN 148 -0.2719 GLU 149 -1.2936 PHE 150 -0.2719 GLU 151 -1.2936 TYR 152 -0.2719 LEU 153 -0.2719 LYS 154 0.7253 LEU 155 -0.2719 LEU 156 -0.2719 GLY 157 -0.2719 LYS 158 0.7253 GLY 159 -0.2719 THR 160 -0.2719 PHE 161 -0.2719 GLY 162 -0.2719 LYS 163 0.7253 VAL 164 -0.2719 ILE 165 -0.2719 LEU 166 -0.2719 VAL 167 -0.2719 LYS 168 0.7253 GLU 169 -1.2936 LYS 170 0.7253 ALA 171 -0.2719 THR 172 -0.2719 GLY 173 -0.2719 ARG 174 0.7253 TYR 175 -0.2719 TYR 176 -0.2719 ALA 177 -0.2719 MET 178 -0.2719 LYS 179 0.7253 ILE 180 -0.2719 LEU 181 -0.2719 LYS 182 0.7253 LYS 183 0.7253 GLU 184 -1.2936 VAL 185 -0.2719 ILE 186 -0.2719 VAL 187 -0.2719 ALA 188 -0.2719 LYS 189 0.7253 ASP 190 -1.2936 GLU 191 -1.2936 VAL 192 -0.2719 ALA 193 -0.2719 HIS 194 -0.2719 THR 195 -0.2719 LEU 196 -0.2719 THR 197 -0.2719 GLU 198 -1.2936 ASN 199 -0.2719 ARG 200 0.7253 VAL 201 -0.2719 LEU 202 -0.2719 GLN 203 -0.2719 ASN 204 -0.2719 SER 205 -0.6994 ARG 206 0.7253 HIS 207 -0.2719 PHE 209 -0.2719 LEU 210 -0.2719 THR 211 -0.2719 ALA 212 -0.2719 LEU 213 -0.2719 LYS 214 0.7253 TYR 215 -0.2719 SER 216 -0.6994 PHE 217 -0.2719 GLN 218 -0.2719 THR 219 -0.2719 HIS 220 -0.2719 ASP 221 -1.2936 ARG 222 0.7253 LEU 223 -0.2719 CYS 224 -1.2719 PHE 225 -0.2719 VAL 226 -0.2719 MET 227 -0.2719 GLU 228 -1.2936 TYR 229 -0.2719 ALA 230 -0.2719 ASN 231 -0.2719 GLY 232 -0.2719 GLY 233 -0.2719 GLU 234 -1.2936 LEU 235 -0.2719 PHE 236 -0.2719 PHE 237 -0.2719 HIS 238 -0.2719 LEU 239 -0.2719 SER 240 -0.6994 ARG 241 0.7253 GLU 242 -1.2936 ARG 243 0.7253 VAL 244 -0.2719 PHE 245 -0.2719 SER 246 -0.6994 GLU 247 -1.2936 ASP 248 -1.2936 ARG 249 0.7253 ALA 250 -0.2719 ARG 251 0.7253 PHE 252 -0.2719 TYR 253 -0.2719 GLY 254 -0.2719 ALA 255 -0.2719 GLU 256 -1.2936 ILE 257 -0.2719 VAL 258 -0.2719 SER 259 -0.6994 ALA 260 -0.2719 LEU 261 -0.2719 ASP 262 -1.2936 TYR 263 -0.2719 LEU 264 -0.2719 HIS 265 -0.2719 SER 266 -0.6994 GLU 267 -1.2936 LYS 268 0.7253 ASN 269 -0.2719 VAL 270 -0.2719 VAL 271 -0.2719 TYR 272 -0.2719 ARG 273 0.7253 ASP 274 -1.2936 LEU 275 -0.2719 LYS 276 0.7253 LEU 277 -0.2719 GLU 278 -1.2936 ASN 279 -0.2719 LEU 280 -0.2719 MET 281 -0.2719 LEU 282 -0.2719 ASP 283 -1.2936 LYS 284 0.7253 ASP 285 -1.2936 GLY 286 -0.2719 HIS 287 -0.2719 ILE 288 -0.2719 LYS 289 0.7253 ILE 290 -0.2719 THR 291 -0.2719 ASP 292 -1.2936 PHE 293 -0.2719 GLY 294 -0.2719 LEU 295 -0.2719 CYS 296 -1.2719 LYS 297 0.7253 GLU 298 -1.2936 GLY 299 -0.2719 ILE 300 -0.2719 LYS 301 0.7253 ASP 302 -1.2936 GLY 303 -0.2719 ALA 304 -0.2719 THR 305 -0.2719 MET 306 -0.2719 LYS 307 0.7253 THR 308 -0.2719 PHE 309 -0.2719 CYS 310 -1.2719 GLY 311 -0.2719 THR 312 -0.2719 GLU 314 -1.2936 TYR 315 -0.2719 LEU 316 -0.2719 ALA 317 -0.2719 GLU 319 -1.2936 VAL 320 -0.2719 LEU 321 -0.2719 GLU 322 -1.2936 ASP 323 -1.2936 ASN 324 -0.2719 ASP 325 -1.2936 TYR 326 -0.2719 GLY 327 -0.2719 ARG 328 0.7253 ALA 329 -0.2719 VAL 330 -0.2719 ASP 331 -1.2936 TRP 332 -0.2719 TRP 333 -0.2719 GLY 334 -0.2719 LEU 335 -0.2719 GLY 336 -0.2719 VAL 337 -0.2719 VAL 338 -0.2719 MET 339 -0.2719 TYR 340 -0.2719 GLU 341 -1.2936 MET 342 -0.2719 MET 343 -0.2719 CYS 344 -1.2719 GLY 345 -0.2719 ARG 346 0.7253 LEU 347 -0.2719 PHE 349 -0.2719 TYR 350 -0.2719 ASN 351 -0.2719 GLN 352 -0.2719 ASP 353 -1.2936 HIS 354 -0.2719 GLU 355 -1.2936 LYS 356 0.7253 LEU 357 -0.2719 PHE 358 -0.2719 GLU 359 -1.2936 LEU 360 -0.2719 ILE 361 -0.2719 LEU 362 -0.2719 MET 363 -0.2719 GLU 364 -1.2936 GLU 365 -1.2936 ILE 366 -0.2719 ARG 367 0.7253 PHE 368 -0.2719 ARG 370 0.7253 THR 371 -0.2719 LEU 372 -0.2719 GLY 373 -0.2719 GLU 375 -1.2936 ALA 376 -0.2719 LYS 377 0.7253 SER 378 -0.6994 LEU 379 -0.2719 LEU 380 -0.2719 SER 381 -0.6994 GLY 382 -0.2719 LEU 383 -0.2719 LEU 384 -0.2719 LYS 385 0.7253 LYS 386 0.7253 ASP 387 -1.2936 LYS 389 0.7253 GLN 390 -0.2719 ARG 391 0.7253 LEU 392 -0.2719 GLY 393 -0.2719 GLY 394 -0.2719 GLY 395 -0.2719 SER 396 -0.6994 GLU 397 -1.2936 ASP 398 -1.2936 ALA 399 -0.2719 LYS 400 0.7253 GLU 401 -1.2936 ILE 402 -0.2719 MET 403 -0.2719 GLN 404 -0.2719 HIS 405 -0.2719 ARG 406 0.7253 PHE 407 -0.2719 PHE 408 -0.2719 ALA 409 -0.2719 GLY 410 -0.2719 ILE 411 -0.2719 VAL 412 -0.2719 TRP 413 -0.2719 GLN 414 -0.2719 HIS 415 -0.2719 VAL 416 -0.2719 TYR 417 -0.2719 GLU 418 -1.2936 LYS 419 0.7253 LYS 420 0.7253 LEU 421 -0.2719 SER 422 -0.6994 PHE 425 -0.2719 LYS 426 0.7253 GLN 428 -0.2719 VAL 429 -0.2719 THR 430 -0.2719 SER 431 -0.6994 GLU 432 -1.2936 THR 433 -0.2719 ASP 434 -1.2936 THR 435 -0.2719 ARG 436 0.7253 TYR 437 -0.2719 PHE 438 -0.2719 ASP 439 -1.2936 GLU 440 -1.2936 GLU 441 -1.2936 PHE 442 -0.2719 THR 443 -0.2719 ALA 444 -0.2719 GLN 445 -0.2719 MET 446 -0.2719 ILE 447 -0.2719 THR 448 -0.2719 ILE 449 -0.2719 THR 450 -0.2719 ASP 453 -1.2936 GLN 454 -0.2719 ASP 455 -1.2936 ASP 456 -1.2936 SER 457 -0.6994 MET 458 -0.2719 GLU 459 -1.2936 CYS 460 -1.2719 VAL 461 -0.2719 ASP 462 -1.2936 SER 463 -0.6994 GLU 464 -1.2936 ARG 465 0.7253 ARG 466 0.7253 HIS 468 -0.2719 PHE 469 -0.2719 GLN 471 -0.2719 PHE 472 -0.2719 SER 473 -0.6994 TYR 474 -0.2719 SER 475 -0.6994 ALA 476 -0.2719 SER 477 -0.6994 GLY 478 -0.2719 THR 479 -0.2719 ALA 480 0.296 Correct charges are unknown for 23 non-standard atom names in otherwise standard residues Charges of 0.0 were assigned to the unknown atoms 1 model(s) had non-integral total charge Details in reply log No incomplete side chains No SEQRES records for frame_747500.pdb (#0) principal chain; guessing terminii instead Chain-initial residues that are actual N terminii: MET 1 Chain-initial residues that are not actual N terminii: Chain-final residues that are actual C terminii: ALA 480 Chain-final residues that are not actual C terminii: 399 hydrogen bonds Hydrogens added Charge model: AMBER ff14SB Non-standard atom names: LEU HN (LEU 12 HN, LEU 28 HN, LEU 29 HN + 38 others) ASN HN (ASN 31 HN, ASN 53 HN, ASN 54 HN + 10 others) GLY HN (GLY 10 HN, GLY 16 HN, GLY 33 HN + 27 others) SER HN (SER 2 HN, SER 56 HN, SER 122 HN + 20 others) SER HG1 (SER 2 HG1, SER 56 HG1, SER 122 HG1 + 20 others) ALA OT1 (ALA 480 OT1) TYR HN (TYR 18 HN, TYR 26 HN, TYR 38 HN + 15 others) ILE HN (ILE 6 HN, ILE 19 HN, ILE 36 HN + 17 others) ARG HN (ARG 15 HN, ARG 23 HN, ARG 25 HN + 27 others) VAL HN (VAL 4 HN, VAL 7 HN, VAL 45 HN + 25 others) TRP HN (TRP 11 HN, TRP 22 HN, TRP 80 HN + 4 others) PHE HN (PHE 27 HN, PHE 35 HN, PHE 55 HN + 24 others) LYS HN (LYS 8 HN, LYS 14 HN, LYS 20 HN + 33 others) ASP HN (ASP 3 HN, ASP 32 HN, ASP 44 HN + 25 others) HIS HN (HIS 13 HN, HIS 89 HN, HIS 143 HN + 10 others) CYS HG1 (CYS 60 HG1, CYS 77 HG1, CYS 224 HG1 + 4 others) ALA HN (ALA 5 HN, ALA 50 HN, ALA 58 HN + 22 others) GLU HN (GLU 9 HN, GLU 17 HN, GLU 40 HN + 46 others) CYS HN (CYS 60 HN, CYS 77 HN, CYS 224 HN + 4 others) MET HN (MET 63 HN, MET 118 HN, MET 134 HN + 12 others) GLN HN (GLN 43 HN, GLN 47 HN, GLN 59 HN + 14 others) THR HN (THR 21 HN, THR 34 HN, THR 65 HN + 27 others) ALA OT2 (ALA 480 OT2) Total charge for #0: -152.379 The following residues had non-integral charges: SER 2 -0.6994 ASP 3 -1.2936 VAL 4 -0.2719 ALA 5 -0.2719 ILE 6 -0.2719 VAL 7 -0.2719 LYS 8 0.7253 GLU 9 -1.2936 GLY 10 -0.2719 TRP 11 -0.2719 LEU 12 -0.2719 HIS 13 -0.2719 LYS 14 0.7253 ARG 15 0.7253 GLY 16 -0.2719 GLU 17 -1.2936 TYR 18 -0.2719 ILE 19 -0.2719 LYS 20 0.7253 THR 21 -0.2719 TRP 22 -0.2719 ARG 23 0.7253 ARG 25 0.7253 TYR 26 -0.2719 PHE 27 -0.2719 LEU 28 -0.2719 LEU 29 -0.2719 LYS 30 0.7253 ASN 31 -0.2719 ASP 32 -1.2936 GLY 33 -0.2719 THR 34 -0.2719 PHE 35 -0.2719 ILE 36 -0.2719 GLY 37 -0.2719 TYR 38 -0.2719 LYS 39 0.7253 GLU 40 -1.2936 ARG 41 0.7253 GLN 43 -0.2719 ASP 44 -1.2936 VAL 45 -0.2719 ASP 46 -1.2936 GLN 47 -0.2719 ARG 48 0.7253 GLU 49 -1.2936 ALA 50 -0.2719 LEU 52 -0.2719 ASN 53 -0.2719 ASN 54 -0.2719 PHE 55 -0.2719 SER 56 -0.6994 VAL 57 -0.2719 ALA 58 -0.2719 GLN 59 -0.2719 CYS 60 -1.2719 GLN 61 -0.2719 LEU 62 -0.2719 MET 63 -0.2719 LYS 64 0.7253 THR 65 -0.2719 GLU 66 -1.2936 ARG 67 0.7253 ARG 69 0.7253 ASN 71 -0.2719 THR 72 -0.2719 PHE 73 -0.2719 ILE 74 -0.2719 ILE 75 -0.2719 ARG 76 0.7253 CYS 77 -1.2719 LEU 78 -0.2719 GLN 79 -0.2719 TRP 80 -0.2719 THR 81 -0.2719 THR 82 -0.2719 VAL 83 -0.2719 ILE 84 -0.2719 GLU 85 -1.2936 ARG 86 0.7253 THR 87 -0.2719 PHE 88 -0.2719 HIS 89 -0.2719 VAL 90 -0.2719 GLU 91 -1.2936 THR 92 -0.2719 GLU 94 -1.2936 GLU 95 -1.2936 ARG 96 0.7253 GLU 97 -1.2936 GLU 98 -1.2936 TRP 99 -0.2719 THR 100 -0.2719 THR 101 -0.2719 ALA 102 -0.2719 ILE 103 -0.2719 GLN 104 -0.2719 THR 105 -0.2719 VAL 106 -0.2719 ALA 107 -0.2719 ASP 108 -1.2936 GLY 109 -0.2719 LEU 110 -0.2719 LYS 111 0.7253 LYS 112 0.7253 GLN 113 -0.2719 GLU 114 -1.2936 GLU 115 -1.2936 GLU 116 -1.2936 GLU 117 -1.2936 MET 118 -0.2719 ASP 119 -1.2936 PHE 120 -0.2719 ARG 121 0.7253 SER 122 -0.6994 GLY 123 -0.2719 SER 124 -0.6994 SER 126 -0.6994 ASP 127 -1.2936 ASN 128 -0.2719 SER 129 -0.6994 GLY 130 -0.2719 ALA 131 -0.2719 GLU 132 -1.2936 GLU 133 -1.2936 MET 134 -0.2719 GLU 135 -1.2936 VAL 136 -0.2719 SER 137 -0.6994 LEU 138 -0.2719 ALA 139 -0.2719 LYS 140 0.7253 LYS 142 0.7253 HIS 143 -0.2719 ARG 144 0.7253 VAL 145 -0.2719 THR 146 -0.2719 MET 147 -0.2719 ASN 148 -0.2719 GLU 149 -1.2936 PHE 150 -0.2719 GLU 151 -1.2936 TYR 152 -0.2719 LEU 153 -0.2719 LYS 154 0.7253 LEU 155 -0.2719 LEU 156 -0.2719 GLY 157 -0.2719 LYS 158 0.7253 GLY 159 -0.2719 THR 160 -0.2719 PHE 161 -0.2719 GLY 162 -0.2719 LYS 163 0.7253 VAL 164 -0.2719 ILE 165 -0.2719 LEU 166 -0.2719 VAL 167 -0.2719 LYS 168 0.7253 GLU 169 -1.2936 LYS 170 0.7253 ALA 171 -0.2719 THR 172 -0.2719 GLY 173 -0.2719 ARG 174 0.7253 TYR 175 -0.2719 TYR 176 -0.2719 ALA 177 -0.2719 MET 178 -0.2719 LYS 179 0.7253 ILE 180 -0.2719 LEU 181 -0.2719 LYS 182 0.7253 LYS 183 0.7253 GLU 184 -1.2936 VAL 185 -0.2719 ILE 186 -0.2719 VAL 187 -0.2719 ALA 188 -0.2719 LYS 189 0.7253 ASP 190 -1.2936 GLU 191 -1.2936 VAL 192 -0.2719 ALA 193 -0.2719 HIS 194 -0.2719 THR 195 -0.2719 LEU 196 -0.2719 THR 197 -0.2719 GLU 198 -1.2936 ASN 199 -0.2719 ARG 200 0.7253 VAL 201 -0.2719 LEU 202 -0.2719 GLN 203 -0.2719 ASN 204 -0.2719 SER 205 -0.6994 ARG 206 0.7253 HIS 207 -0.2719 PHE 209 -0.2719 LEU 210 -0.2719 THR 211 -0.2719 ALA 212 -0.2719 LEU 213 -0.2719 LYS 214 0.7253 TYR 215 -0.2719 SER 216 -0.6994 PHE 217 -0.2719 GLN 218 -0.2719 THR 219 -0.2719 HIS 220 -0.2719 ASP 221 -1.2936 ARG 222 0.7253 LEU 223 -0.2719 CYS 224 -1.2719 PHE 225 -0.2719 VAL 226 -0.2719 MET 227 -0.2719 GLU 228 -1.2936 TYR 229 -0.2719 ALA 230 -0.2719 ASN 231 -0.2719 GLY 232 -0.2719 GLY 233 -0.2719 GLU 234 -1.2936 LEU 235 -0.2719 PHE 236 -0.2719 PHE 237 -0.2719 HIS 238 -0.2719 LEU 239 -0.2719 SER 240 -0.6994 ARG 241 0.7253 GLU 242 -1.2936 ARG 243 0.7253 VAL 244 -0.2719 PHE 245 -0.2719 SER 246 -0.6994 GLU 247 -1.2936 ASP 248 -1.2936 ARG 249 0.7253 ALA 250 -0.2719 ARG 251 0.7253 PHE 252 -0.2719 TYR 253 -0.2719 GLY 254 -0.2719 ALA 255 -0.2719 GLU 256 -1.2936 ILE 257 -0.2719 VAL 258 -0.2719 SER 259 -0.6994 ALA 260 -0.2719 LEU 261 -0.2719 ASP 262 -1.2936 TYR 263 -0.2719 LEU 264 -0.2719 HIS 265 -0.2719 SER 266 -0.6994 GLU 267 -1.2936 LYS 268 0.7253 ASN 269 -0.2719 VAL 270 -0.2719 VAL 271 -0.2719 TYR 272 -0.2719 ARG 273 0.7253 ASP 274 -1.2936 LEU 275 -0.2719 LYS 276 0.7253 LEU 277 -0.2719 GLU 278 -1.2936 ASN 279 -0.2719 LEU 280 -0.2719 MET 281 -0.2719 LEU 282 -0.2719 ASP 283 -1.2936 LYS 284 0.7253 ASP 285 -1.2936 GLY 286 -0.2719 HIS 287 -0.2719 ILE 288 -0.2719 LYS 289 0.7253 ILE 290 -0.2719 THR 291 -0.2719 ASP 292 -1.2936 PHE 293 -0.2719 GLY 294 -0.2719 LEU 295 -0.2719 CYS 296 -1.2719 LYS 297 0.7253 GLU 298 -1.2936 GLY 299 -0.2719 ILE 300 -0.2719 LYS 301 0.7253 ASP 302 -1.2936 GLY 303 -0.2719 ALA 304 -0.2719 THR 305 -0.2719 MET 306 -0.2719 LYS 307 0.7253 THR 308 -0.2719 PHE 309 -0.2719 CYS 310 -1.2719 GLY 311 -0.2719 THR 312 -0.2719 GLU 314 -1.2936 TYR 315 -0.2719 LEU 316 -0.2719 ALA 317 -0.2719 GLU 319 -1.2936 VAL 320 -0.2719 LEU 321 -0.2719 GLU 322 -1.2936 ASP 323 -1.2936 ASN 324 -0.2719 ASP 325 -1.2936 TYR 326 -0.2719 GLY 327 -0.2719 ARG 328 0.7253 ALA 329 -0.2719 VAL 330 -0.2719 ASP 331 -1.2936 TRP 332 -0.2719 TRP 333 -0.2719 GLY 334 -0.2719 LEU 335 -0.2719 GLY 336 -0.2719 VAL 337 -0.2719 VAL 338 -0.2719 MET 339 -0.2719 TYR 340 -0.2719 GLU 341 -1.2936 MET 342 -0.2719 MET 343 -0.2719 CYS 344 -1.2719 GLY 345 -0.2719 ARG 346 0.7253 LEU 347 -0.2719 PHE 349 -0.2719 TYR 350 -0.2719 ASN 351 -0.2719 GLN 352 -0.2719 ASP 353 -1.2936 HIS 354 -0.2719 GLU 355 -1.2936 LYS 356 0.7253 LEU 357 -0.2719 PHE 358 -0.2719 GLU 359 -1.2936 LEU 360 -0.2719 ILE 361 -0.2719 LEU 362 -0.2719 MET 363 -0.2719 GLU 364 -1.2936 GLU 365 -1.2936 ILE 366 -0.2719 ARG 367 0.7253 PHE 368 -0.2719 ARG 370 0.7253 THR 371 -0.2719 LEU 372 -0.2719 GLY 373 -0.2719 GLU 375 -1.2936 ALA 376 -0.2719 LYS 377 0.7253 SER 378 -0.6994 LEU 379 -0.2719 LEU 380 -0.2719 SER 381 -0.6994 GLY 382 -0.2719 LEU 383 -0.2719 LEU 384 -0.2719 LYS 385 0.7253 LYS 386 0.7253 ASP 387 -1.2936 LYS 389 0.7253 GLN 390 -0.2719 ARG 391 0.7253 LEU 392 -0.2719 GLY 393 -0.2719 GLY 394 -0.2719 GLY 395 -0.2719 SER 396 -0.6994 GLU 397 -1.2936 ASP 398 -1.2936 ALA 399 -0.2719 LYS 400 0.7253 GLU 401 -1.2936 ILE 402 -0.2719 MET 403 -0.2719 GLN 404 -0.2719 HIS 405 -0.2719 ARG 406 0.7253 PHE 407 -0.2719 PHE 408 -0.2719 ALA 409 -0.2719 GLY 410 -0.2719 ILE 411 -0.2719 VAL 412 -0.2719 TRP 413 -0.2719 GLN 414 -0.2719 HIS 415 -0.2719 VAL 416 -0.2719 TYR 417 -0.2719 GLU 418 -1.2936 LYS 419 0.7253 LYS 420 0.7253 LEU 421 -0.2719 SER 422 -0.6994 PHE 425 -0.2719 LYS 426 0.7253 GLN 428 -0.2719 VAL 429 -0.2719 THR 430 -0.2719 SER 431 -0.6994 GLU 432 -1.2936 THR 433 -0.2719 ASP 434 -1.2936 THR 435 -0.2719 ARG 436 0.7253 TYR 437 -0.2719 PHE 438 -0.2719 ASP 439 -1.2936 GLU 440 -1.2936 GLU 441 -1.2936 PHE 442 -0.2719 THR 443 -0.2719 ALA 444 -0.2719 GLN 445 -0.2719 MET 446 -0.2719 ILE 447 -0.2719 THR 448 -0.2719 ILE 449 -0.2719 THR 450 -0.2719 ASP 453 -1.2936 GLN 454 -0.2719 ASP 455 -1.2936 ASP 456 -1.2936 SER 457 -0.6994 MET 458 -0.2719 GLU 459 -1.2936 CYS 460 -1.2719 VAL 461 -0.2719 ASP 462 -1.2936 SER 463 -0.6994 GLU 464 -1.2936 ARG 465 0.7253 ARG 466 0.7253 HIS 468 -0.2719 PHE 469 -0.2719 GLN 471 -0.2719 PHE 472 -0.2719 SER 473 -0.6994 TYR 474 -0.2719 SER 475 -0.6994 ALA 476 -0.2719 SER 477 -0.6994 GLY 478 -0.2719 THR 479 -0.2719 ALA 480 0.296 Correct charges are unknown for 23 non-standard atom names in otherwise standard residues Charges of 0.0 were assigned to the unknown atoms 1 model(s) had non-integral total charge Details in reply log

3 6

How to subgroup the chains of oligomer pdb
by sktewarybt1993＠gmail.com 26 Jan '25

26 Jan '25

Friends I would like to learn how to subgroup the chains of a oligomer pdb. suppose i have a pdb with chain A to L, in which A,B,C,D,E,F belongs to gp20 and G,H,I,J,K,L belongs to gp20. My question is how to add the descriptions to these groups chains so that when the viewer look the pdb file when he selects the gp20 all the chains to this group are selected A-F. Please give your feedback if chimerax can do it, how to do it?

2 1

Enquiry
by Konstantinos P. Zois 17 Jan '25

17 Jan '25

To whom it may concern, I would like to know if there's a way to automatically setup a default way for visualising orbitals/densities... that is, after opening a .cube file, to present the density by a specific colour, transparency etc. Thanks a lot! KPZ -- _______________________________________________ Konstantinos P. Zois, MSc PhD student Institute of Theoretical Chemistry, Währinger Str. 17, A-1090 Vienna Department of Chemistry, Universität Wien _______________________________________________

2 1

RRDistMaps: plot not corresponding to tabulated distance data?
by Dr. Michael Weber 02 Jan '25

02 Jan '25

Hi, I played around a bit with the nice RRDistMaps tool in Chimera v1.17.3 and I am wondering why the output .png plot's size of a single protein structure analysis doesn't correspond at all to the protein length? For a 659 amino acid long protein I was expecting to find a plot in which the distance matrix data area is sized 659 by 659 pixels (or multiples of this) to allow for placing the corresponding grey-scale value for each calculated distance as indicated in the plot's legend. Instead, it appears that the output image's dimensions are actually dynamically adjusted depending on the RRDistMaps's tool window size at the time of generating the plot. As a result, the core data region in the plot can barely accomodate the full data set with regular screen resolutions - at my end at least, it is always smaller (except maybe for very small proteins; I did not check this in more detail, yet). Playing with the sliders and trying to re-export those manually re-formatted images also doesn't seem to solve the problem. Did I miss something here? I just found out about this accidentally while writing a small Python program analyzing the output plots pixel-wise. ;-) I also noticed that the data area appears bordered by a triple line set (single pixel wide, each: grey-black-grey). Please note that I don't question the numeric distance data as exported in .csv/.tsv format - it's all just about the exported .png file. One additional question: Is it possible to run this tool in batch mode from the command line with parameters specifying (forcing) the (correct) output plot size (data region), the input .pdb structure file and all the options available in the GUI plus export the distance data table in .csv format (and maybe even the alignment data)? And finally, it appears that I encontered a possible bug when trying to process more than two sequences using RRDistMaps: The Muscle-based online alignment seems to fail (tried it for two days now) - here is the log: Traceback from web service request (connection setup): Traceback (most recent call last): File "C:\Program Files\Chimera 1.17.3\share\WebServices\opal_client.py", line 11, in __init__ self._setup(serviceName, opalURL, sessionData) File "C:\Program Files\Chimera 1.17.3\share\WebServices\opal_client.py", line 50, in _setup self.sudsClient = Client(self.serviceURL + "?wsdl", **kw) File "C:\Program Files\Chimera 1.17.3\bin\lib\site-packages\suds_jurko-0.6-py2.7.egg\suds\client.py", line 115, in __init__ self.wsdl = reader.open(url) File "C:\Program Files\Chimera 1.17.3\bin\lib\site-packages\suds_jurko-0.6-py2.7.egg\suds\reader.py", line 150, in open d = self.fn(url, self.options) File "C:\Program Files\Chimera 1.17.3\bin\lib\site-packages\suds_jurko-0.6-py2.7.egg\suds\wsdl.py", line 136, in __init__ d = reader.open(url) File "C:\Program Files\Chimera 1.17.3\bin\lib\site-packages\suds_jurko-0.6-py2.7.egg\suds\reader.py", line 74, in open d = self.download(url) File "C:\Program Files\Chimera 1.17.3\bin\lib\site-packages\suds_jurko-0.6-py2.7.egg\suds\reader.py", line 92, in download fp = self.options.transport.open(Request(url)) File "C:\Program Files\Chimera 1.17.3\bin\lib\site-packages\suds_jurko-0.6-py2.7.egg\suds\transport\https.py", line 62, in open return HttpTransport.open(self, request) File "C:\Program Files\Chimera 1.17.3\bin\lib\site-packages\suds_jurko-0.6-py2.7.egg\suds\transport\http.py", line 69, in open raise TransportError(str(e), e.code, e.fp) TransportError: HTTP Error 404: Not Found Typically, if you get a TypeError, it's a problem on the remote server and it should be fixed shortly. If you get a different error or get TypeError consistently for more than a day, please report the problem using the Report a Bug... entry in the Help menu. Please include the traceback printed above as part of the problem description. Traceback from web application request: Traceback (most recent call last): File "C:\Program Files\Chimera 1.17.3\share\WebServices\appWebService.py", line 51, in _initApp self.backend = Backend(service, url) File "C:\Program Files\Chimera 1.17.3\share\WebServices\opal_client.py", line 21, in __init__ raise NonChimeraError("Web service appears " NonChimeraError: Web service appears to be down. See Reply Log for more details. Service 'opal:MuscleService' is unavailable. See Reply Log for more details. Best regards, Michael. -- Dr. Michael H.W. Weber Rechenkraft.net e.V.

3 5

converting Chimera .py to ChimeraX
by John Price 12 Dec '24

12 Dec '24

Hi, I have looked through the wiki and don't see anything relating to this. Is there a simple way to change the .py or .pyc Chimera to a format that can be used in ChimeraX? Have a great day, JC John C. Price, Ph.D. Professor of Biochemistry Brigham Young University E113 Benson Building 801-422-6040

2 2

Movie from pdb file with 30 models of a conformational change.
by Evan Kantrowitz 02 Dec '24

02 Dec '24

Hi, Can someone give me help with a, I think, simple issue. I have a single pdb file containing 30 MODELS These 30 models correspond to a conformational change. Here is a portion of the Models list When I read it in,I see all 30 models showing in the view. What I want to do is make a movie showing these 30 MODELS one after the other. I have tried coordset and coordset slider but have not got it to work. Thanks Evan PS. This is what the image looks like with the 30 frames.It was generated from the A chain of pdb files 2e2n and 2e2q using the website ViewMotions (viewmotions.bc.edu <http://viewmotions.bc.edu/>). ----------------------------------------------------------------------------- Evan R. Kantrowitz, Ph.D evan.kantrowitz(a)bc.edu <mailto:evan.kantrowitz@bc.edu> Emeritus Professor of Chemistry Cell: 617-775-9915 Boston College www2.bc.edu/evan-kantrowitz <http://www2.bc.edu/~kantrow> -----------------------------------------------------------------------------

2 1

Issue with Display of Hydrogen Bonds in Find H Bond Tool in Chimera
by GABRIELE SANTOS CEPINHO 12 Nov '24

12 Nov '24

Dear Chimera Support Team, My name is Gabriele Cepinho, and I am using Chimera version 1.17.3 for molecular docking analysis in my research. Recently, I encountered an issue with the Find H Bond tool that I have been unable to resolve, and I hope you may be able to assist me. When I use the Find H Bond tool to display hydrogen bonds between molecules, the generated image also shows polar interactions along with the specific hydrogen bonds. However, in the tool’s output file, I can clearly identify which interactions are true hydrogen bonds. My goal is to display only the hydrogen bonds in the image, excluding the polar interactions, but I have not been able to adjust the tool to achieve this. I have tried modifying the distance and angle parameters to restrict the display, yet polar interactions still appear alongside the hydrogen bonds in the visualization. I appreciate any guidance or recommendations you can provide regarding this matter. If there is any additional option to filter these interactions directly in the image, or if there is an update or specific setting available for the Find H Bond tool, I would be grateful to know about it. Thank you in advance for your attention. Best regards, Gabriele Cepinho -- ---- É obrigatória a utilização do e-mail @unifesp em todas as correspondências oficiais, institucionais e no acesso aos equipamentos e sistemas da Universidade Federal de São Paulo, conforme a portaria Reitoria n. 1182/2022 <https://sti.unifesp.br/documentos/termos-de-uso-do-email> que define a Política de e-mail institucional da Unifesp. <https://sei.unifesp.br/sei/publicacoes/controlador_publicacoes.php?acao=pub…>

2 1

Write out SeqRes entry
by David Bhella 07 Nov '24

07 Nov '24

Dear Chimera/ChimeraX team, I have a model for an asymmetric unit of a virus capsid that has three chains of the same capsid protein – but I am having trouble depositing my model in the PDB because it only has a seqres entry for one of the three chains (B). Whatever I do, chimeraX will only write entries for that chain. Is there a way to force chimeraX (or any other program) to write the seqres card for each chain correctly? Thanks D David Bhella Professor of Structural Virology Director, Scottish Centre for Macromolecular Imaging Associate Director, MRC - University of Glasgow Centre for Virus Research +44 (0)141 330 3685<tel:+441413303685> [signature_1350623625] [Logo, company name Description automatically generated]

3 3

Values at Atom Positions
by jp d 01 Nov '24

01 Nov '24

hi, sorry to bother you again, is it possible to run "Values at Atom Postions" from a script where i specify map,pdb and just the output attribute file ? thanks jpd

2 1

ccp4 map from mtz
by Vitali James 31 Oct '24

31 Oct '24

Dear Greg, I just converted my mtz file in phenix to ccp4 maps. Chimera can open the mFo-DFc.ccp4 and 2mFo-DFc.ccp4 but how to fit pdb into the map?. Somehow the map does not appear as continuous crystals as in coot. Can you please explain how to align the pdb structure wuth the map. best James

3 2

About using Chimera(X) in articles
by Elaheh Kashani-Amin 30 Oct '24

30 Oct '24

Dear Chimera developers, We are a research and education group based in Iran and have been using Chimera(X) to teach our students about homology modeling and molecular docking. Recently, we discovered that our access to your website has been denied. Although we can access it via VPN, we would like to inquire if we can legally use Chimera(X) for academic purposes and cite it in our papers. We would greatly appreciate it if you could provide us with legal access to your products. Thank you for your time and consideration. Best regards Elaheh Kashani-Amin PhD, Molecular Medicine

2 2

which file is the Modeller executable on linux?
by Elaine Meng 30 Oct '24

30 Oct '24

Forwarding to chimera-users(a)cgl.ucsf.edu <mailto:chimera-users@cgl.ucsf.edu> so that somebody who knows the answer can respond. I don't know since I'm not on linux and do not use a local installation, sorry. That is the recommended address for asking questions about Chimera. Note that we do not actively develop Chimera any more. ChimeraX is recmomended instead -- it has essentially the same capabilities to interface with Modeller (local or web service) for loop modeling and for comparative modeling. The comparative modeling tool in ChimeraX is better than in Chimera, because it allows modeling multimers whereas the Chimera tool only allows modeling a single protein chain. Here are the help pages for the two ChimeraX tools, Model Loops and Modeller Comparative: <https://www.rbvi.ucsf.edu/chimerax/docs/user/tools/modeller.html> <https://www.rbvi.ucsf.edu/chimerax/docs/user/tools/modeller.html> Also, there is a different address chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu> for asking questions about ChimeraX. Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Resource for Biocomputing, Visualization, and Informatics Department of Pharmaceutical Chemistry University of California, San Francisco > From: Modeller Caretaker <modeller-care(a)salilab.org> > Subject: Re: > Date: October 29, 2024 at 3:58:41 PM PDT > To: Yassin Ahmed <yassin.ahmed2200m(a)copharm.uobaghdad.edu.iq> > > On 10/29/24 8:12 AM, Yassin Ahmed wrote: >> Please l have download and installed modeller in my Linux system , >> now I want to run modeller locally by Chimera >> Please where can I find the "Modeller executable file location" and also where can I find the "custom Modeller script file location" ? ,,,, >> Because there are many files named modeller and mod in installation folder,so I am confused. Please guide me > > Hi Yassin, I'm not 100% sure what the Chimera developers mean by "Modeller executable file" so I've cc'd Elaine from the Chimera team, but assuming you're running the latest version of Modeller, they probably mean the mod10.6 script. Where that is depends on how you installed Modeller. If you used the RPM, it is /usr/bin/mod10.6. > > In most cases you would not need to change the Modeller script file, instead using that generated by Chimera, so you can leave that box blank, I think. > > Ben Webb, Modeller Caretaker

2 1

camera view
by Vitali James 29 Oct '24

29 Oct '24

Dear chimera users, My camera window view looks like green and gray lines. I attached the image as well. Can you please suggest why it looks like this? Best J. Vitali

2 1

Request for Example Data for Visualization
by elzaferry9＠gmail.com 28 Oct '24

28 Oct '24

The content of this message was lost. It was probably cross-posted to multiple lists and previously handled on another list.

2 1

Request for Example Data for Visualization
by lilei 27 Oct '24

27 Oct '24

Dear Chimera Development Team, I hope this message finds you well. My name is kevin, and I am currently working on a project that involves the use of UCSF Chimera for molecular visualization. I am reaching out to inquire if you could provide me with example data, particularly the "Example_FCTM" directory that contains the chimera_load.py script and other relevant files. Having access to this data would greatly assist me in understanding and utilizing Chimera more effectively for my work. Thank you for your time and assistance. I look forward to your response. Best regards,

1 0

split local resolution map by color
by jp d 24 Oct '24

24 Oct '24

hi, i have a local resolution map from cryosparc i would like to split it by color (resolution) it seems like Tools -> Color zone may do this ? i can display the local resolution map and it colors correctly, but when i try to split it with color zone, it say the map has no color zone. any pointers or suggestion would be appreciated. thanks jpd

3 2

Inquiry: Covalent bond distances
by Joshua Angelo Mandanas 18 Oct '24

18 Oct '24

Greetings from the Philippines! Hi, I am Assoc. Prof Joshua Angelo, a Lead Researcher. I am currently utilizing Chimera to analyze/visualize the docked structures I processed in ClusPro. In the course of my utilization with Chimera, I came across that majority of hydrogen bonds have closer atomic interactions (e.g. 1.8 Å- 2.5 Å), as opposed to covalent bonds (I usually get atomic distances more than 2.5 or 2 Å). Note, that I based the covalent bonds based on the label from the atomic distance and nature of the residues involved (e.g. S-O, C-O). I humbly would like to know why covalent bonds in UCSF Chimera have further atomic (residue) distances between inter-models? Is it because of torsions from nearby hydrogen bonds? Or torsions from the actual docked structure? Hope for your prompt response. Thank you very much! Best regards, JOSH

2 2

Re: [chimerax-users] Issues accessing your websites
by Elaine Meng 18 Oct '24

18 Oct '24

See previous announcement forwarded below. To the best of my knowledge, we expect the websites etc. to be available again on Oct 21. They may be available earlier than that, but not be reliable (could go back down). Elaine > From: Elaine Meng via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu> > Subject: [chimerax-users] Oct 14-20 Chimera(X) website downtime > Date: October 10, 2024 at 11:38:29 AM PDT > To: ChimeraX Users Help <chimerax-users(a)cgl.ucsf.edu>, "chimera-users(a)cgl.ucsf.edu List" <chimera-users(a)cgl.ucsf.edu> > Reply-To: Elaine Meng <meng(a)cgl.ucsf.edu> > > Planned downtime for server maintenance: > > The Chimera and ChimeraX websites, Toolshed, web services (Blast Protein, Modeller, ...) and cgl.ucsf.edu e-mail will be unavailable starting Monday, October 14, 10 AM PDT and continuing for several days, potentially through the following weekend (October 14-20). > > Apologies for the inconvenience, > Elaine > ----- > Elaine C. Meng, Ph.D. > UCSF Chimera(X) team > Resource for Biocomputing, Visualization, and Informatics > Department of Pharmaceutical Chemistry > University of California, San Francisco > On Oct 17, 2024, at 8:10 AM, Karp Mike (External) via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu> wrote: > > Hi, > We’ve been trying to install a chimerax plugin over the last few weeks and noticed we were unable to access the webpage the application tries to open (ChimeraX Toolshed). We checked and found this wasn’t accessible from multiple internet connections. > I’ve since noticed we are also unable to access any content on https://cgl.ucsf.edu > Are you aware of an issue with your web sites? > Regards, > Mike.Legal Notice: This electronic mail and its attachments are intended solely for the person(s) to whom they are addressed and contain information which is confidential or otherwise protected from disclosure, except for the purpose for which they are intended. Dissemination, distribution, or reproduction by anyone other than the intended recipients is prohibited and may be illegal. If you are not an intended recipient, please immediately inform the sender and return the electronic mail and its attachments and destroy any copies which may be in your possession. UCB screens electronic mails for viruses but does not warrant that this electronic mail is free of any viruses. UCB accepts no liability for any damage caused by any virus transmitted by this electronic mail. (Ref: #*UG1107) [Ref-UG1107] > _______________________________________________ > ChimeraX-users mailing list -- chimerax-users(a)cgl.ucsf.edu > To unsubscribe send an email to chimerax-users-leave(a)cgl.ucsf.edu > Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/

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Question about Ramachandran probability assignment to attributes
by Sergio Garay 18 Oct '24

18 Oct '24

Hi everyone! I have a question regarding the use of probability assignment to attributes: for example, if I take chain A of 1ay7.pdb, open the Ramachandran plot, and ask it to assign the probabilities as an attribute, then select all residues with a probability lower than 0.01, I end up with two selected residues, one in the allowed regions for alpha helices and another in the beta sheet regions. I expected that residues outside the allowed regions or near the edges of the allowed zones would be selected, not in the center of them. Can someone explain what my mistake is? Thanks a lot! Sergio -- *Dr. Sergio Garay* *Profesor Adjunto Càtedra de Práctica Profesional de Bioquímica* *Cátedra de Bioinformática* *Facultad de Bioquimica y Cs. BiológicasUniversidad Nacional del LitoralSanta Fe - ArgentinaC.C. 242 - Ciudad Universitaria - C.P. S3000ZAAArgentinaPh. +54 (342) 4575-213Fax. +54 (342) 4575-221 *

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Assistance required for Chimera software download
by Parnian Soleimani 18 Oct '24

18 Oct '24

I hope this email finds you well. I am having trouble accessing the Chimera software download site. I would greatly appreciate your guidance on how to resolve this matter. Thank you in advance for your help.

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Oct 14-20 Chimera(X) website downtime
by Elaine Meng 10 Oct '24

10 Oct '24

Planned downtime for server maintenance: The Chimera and ChimeraX websites, Toolshed, web services (Blast Protein, Modeller, ...) and cgl.ucsf.edu e-mail will be unavailable starting Monday, October 14, 10 AM PDT and continuing for several days, potentially through the following weekend (October 14-20). Apologies for the inconvenience, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Resource for Biocomputing, Visualization, and Informatics Department of Pharmaceutical Chemistry University of California, San Francisco

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Center and Orient
by Hernando J Sosa 09 Oct '24

09 Oct '24

Dear Chimera, What would be the equivalent commands to the Center and Orient buttons at the bottom of the Volume Viewer menu tab? Thanks H.

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How will hydrogen bonds be highlighted in the final rendering
by 姜恩誉 09 Oct '24

09 Oct '24

Hello, when chimera software was used to analyze the interaction between small molecular ligands and proteins, the hydrogen bond width was set to 24, but the hydrogen bond in the rendered picture was very thin and difficult to distinguish. How can I solve this problem？ Looking forward to your reply 姜恩誉 2023111025(a)stu.njau.edu.cn

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Request for authorization to use Chimera software
by Stany Tsom 03 Oct '24

03 Oct '24

Dear UCSF Chimera software Coordinator, I am Tsomene Stany Lionel, I have a master's degree in Organic Chemistry obtained at the University of Yaoundé 1, a well known University around central Africa, my studies was focused in isolation, synthesis, characterizations, in vitro and in silico studies, I have worked under the direction of Dr. Messi Angelique Nicolas. Since 2020, during the pandemic there is an increase demand in computerized aided research of bioactive compounds. At the same time, it helps us focus on specific bioactive compounds showing better results. At Yaoundé 1 University, there is a large need in learning and usage of your software for in silico purposes, that is for molecular docking studies, with your permission we will like to organize a series workshops at the University to help masters students, Ph D students and also Professors for the better understanding of molecular docking and help then have better results for their research purposes. We will like at the end of each workshop deliver a certificate for this software learning. Software coordinator, we will really be glad if you accept directing, giving us permission for this use of your software for these workshop Organization and while not coordinating this future. At the end we will with your permission co sign the certificates we will deliver to the participants. References Dr. Messi Angelique Nicolas, Senior Lecturer at University of Yaoundé 1 messiangeliquenicolas(a)gmail.com Dr. Ngomo Orleane , Senior Lecturer at University of Yaoundé 1 orleansn(a)yahoo.fr All the details of my informations are in the attachment -CV/resume - Masters degree (masters 2 and 1 transcripts) -Bachelors degree While waiting for an answer from you UCSF Chimera Software coordinator, receive my distinct greetings. Sincerely Tsomene stany

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Software copyright consulting
by 姜恩誉 27 Sep '24

27 Sep '24

Hello, is the application of your Chimera X software for paper publication a non-commercial use？ Looking forward to your reply。 Thank you 姜恩誉 2023111025(a)stu.njau.edu.cn

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Gaff type for Mn2+ to run antechamber
by Medhanjali Dasgupta 25 Sep '24

25 Sep '24

Dear all, I am trying to generate the electrostatic surface for a protein that contains Mn in the 2+ state in its active site. I've tried to go about it in two ways but keep getting stuck. 1. If I use chimera or Pymol to use the PDB2PQR-APBS plug in, it cannot find GAFF type for Mn2+ so it cannot run anyechamber to allocate the atomic charge to Mn2+. Am i missing an update? Is there any way to get around this? Can I run antechamber myself to recognise my ion of interest, and then determine the charge, input it into the .pqr file and run APBS? 2. I have used the online server hosted at poissonboltzmann.org to run pdb2pqr and apps but run into the problem of not knowing what the atomic charge is for Mn2+. Any help would be appreciated. Thanks!!! Medhanjali

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question about non-standard amino acids
by Jessie Jaynes 23 Sep '24

23 Sep '24

Hi Folks, I have a short peptide (O=ornithine) FEFOGGOFEF Is it possible to construct this peptide in Chimera? Thank you, Jesse

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Generating a single electrostatic potential surface for a protein + ligand complex
by jadeshi88＠gmail.com 22 Sep '24

22 Sep '24

Hi, New user to ChimeraX here, would really appreciate some help! I'm trying to generate an electrostatic potential surface for a protein-ligand complex. Currently, I am using the surface/coulombic, and surface ligand/coulombic ligand commands to generate surfaces separately for the protein and ligand, and then exporting to an .obj file. However, by doing so I'm left with two separate surface meshes, and what I really want is a single surface that encapsulates both entities. Is it possible to do this? Thanks in advance!

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MD on Chimera
by Manon Bulliard 20 Sep '24

20 Sep '24

Good afternoon, I was using chimera to do molecular dynamic simulation. I had to download Chimera on my new computer and now have the 1.18 version. It seems this feature is not anymore present under Tools>MD/Ensemble Analysis>molecular dynamic simulation. Do you know where I can find it to still be able to perform my modeling as previously? Thank you in advance, Manon Manon Bulliard, PhD EPFL | ISREC | Prof. Constam group SV2837 | Station 19 | CH-1015 Lausanne manon.bulliard(a)epfl.ch

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Need help to resolve the architecture
by Farida Aziz 20 Sep '24

20 Sep '24

Dear Sir/Madam, I want to install chimera (chimera-1.18-linux_x86_64.bin) on my ubuntu 24.04 LTS (apple mini mac M2) I am facing so many errors in installtion as shown below •/chimera-1.18-linux_x86_64.bin bash: •/chimera-1.18-linux_x86_64.bin: cannot execute binary file: Exec format error sudo •/chimera-1.16-linux_x86_64.bin [sudo] password for codebind:•/chimera-1.16-linux_x86_64. bin: 1: Syntax error: word unexpected (expecting ")") I used this command ''Uname -m '' to find the archetecture which is ''aarch64'' the binary file is ''x86_64''. Please help me to fix this problem, I this regards. will be very geatful. Thanking in anticipation. Rgards Dr.Farida

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Selecting chain via command line
by Ellen Shrock 19 Sep '24

19 Sep '24

Hello, I am trying to write a script that will iterate through lists of PDB IDs, the relevant antibody chain labels within those PDBs, and antigen chain labels, and annotate the contacts between the antibody and antigen using the command findclash. After opening each PDB file, I am struggling to find a way to select the antibody chains as "sel1" and the antigen chain(s) as "sel2" since the command "select" does not seem to recognize chain labels. Could you please help me find a way to accomplish my goal? Thank you, Ellen

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Python script to add hydrogens to selected carbon atoms
by Mandelli, Davide 19 Sep '24

19 Sep '24

Dear developers, I am trying to automatize a task using the chimera python interface. In the graphical user interface, I can get the result I want by performing the following actions: 1) Select a carbon atom (ctrl+left button) 2) Tools --> Structure Editing --> Build Structure 3) In the "Build Structure" window, select "Modify Structure" 4) Change selected atom to...: "Element C", "Bonds 4", "Geometry Tetrahedral" (basically the default) 5) Apply 6) Save as pdb Is it possible to create a python script to do 1-6 (repeating 1-5 for several carbon atoms identified by residue id and name)? I could then very easily prepare a bash script to apply these changes to hundreds of pdb files. I tried asking chatGPT for a quick answer, but most probably it is using python classes and methods that actually do not exist. Looking at the online documentation was also unsuccesful, but maybe you could point me to the right place. Thanks a lot! Best, Davide Dr Davide Mandelli Institute of Neuroscience and Medicine INM-9 Forschungszentrum Jülich Email: d.mandelli(a)fz-juelich.de<mailto:m.alfonso-prieto@fz-juelich.de> --------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- Forschungszentrum Juelich GmbH 52425 Juelich Sitz der Gesellschaft: Juelich Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498 Vorsitzender des Aufsichtsrats: MinDir Stefan Müller Geschaeftsfuehrung: Prof. Dr. Astrid Lambrecht (Vorsitzende), Karsten Beneke (stellv. Vorsitzender), Dr. Ir. Pieter Jansens --------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------

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Error when opening session file cross-platform
by Alexander Lee 18 Sep '24

18 Sep '24

Apologies, I had accidentally sent this email to the ChimeraX platform. Now reposting it to the Chimera mail platform. I created a python session file on ubuntu and tried to open it on windows. Ubuntu was using Chimera 1.18 build 42535 but windows was using 1.18 build 42531. I've tried updating chimera on windows, but it said I was on the latest version already. When I open it on ubuntu on another desktop or from where I created it, it works. My session file is ~ 1.5 GB including smoothed trajectory. What should I do? Here are the outputs after running debug on windows: Cannot execute 'gzip': no automatic decompression of .Z files initializing general preferences loading Tix initializing graphics create application loading Pmw creating main window creating menus creating toolbar creating viewer initializing OpenGL initializing preferences initializing dialogs initializing COM initializing extensions Return code: -1073741819 Press return or enter to to exit [cid:0c988132-7bb8-429c-a6c7-f91f6db3b590] [cid:55bba9bf-1168-4782-b772-4d2e36e05e97]

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