Dear Kay, Thank you for your responses. Please find the window10 and Centos7 logfiles in the attachment. Your Best, Zhihong xin
From: Kay Diederichs <kay.diederi...@uni-konstanz.de> Date: 2023-12-19 02:35:50 To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] contrast missing issue>Dear Zhihong Xin, > >am I understanding correctly that you get very different output, using CentOS7 >versus using Windows10, for the exact same calculation? In that case, it seems >surprising (to me at least) that it is only the contrast value that is >affected. >There is not much to work on, from your description. It would help a lot if >you could attach the log files to your posting, from both the CentOS7 and the >Win10 runs, so that we can compare them. And please make sure that the input >(commands and files) to the calculations is exactly the same. > >Best wishes, >Kay > >On Mon, 18 Dec 2023 16:54:45 +0800, 辛志宏 <xzhf...@njau.edu.cn> wrote: > >>Dear CCP4 development team, >> >> >>I meet an issue when I use the latest version ccp4 8.0 in the Centos 7 >>system, there is no contrast output item when I try to construct a protein >>model by molecular replacement with Run Molre-autoMR method, but it works in >>the win10 system according to the same method, the contrast value output >>successfully. I reinstall CCP4 in the Centos 7 system again which displayed >>ccp4 install successfully, but the issue is still there when I run again, are >>there any solution for the issue? >>Thanks in advance. >> >> >>Your best >> >> >>Zhihong Xin >> >> >>Nanjing Agricultural University >> >> >> >> >> >>######################################################################## >> >>To unsubscribe from the CCP4BB list, click the following link: >>https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 >> >>This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing >>list hosted by www.jiscmail.ac.uk, terms & conditions are available at >>https://www.jiscmail.ac.uk/policyandsecurity/ > >######################################################################## > >To unsubscribe from the CCP4BB list, click the following link: >https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > >This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing >list hosted by www.jiscmail.ac.uk, terms & conditions are available at >https://www.jiscmail.ac.uk/policyandsecurity/ ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
#CCP4I VERSION CCP4Interface 8.0.016 #CCP4I SCRIPT LOG molrep #CCP4I DATE 18 Dec 2023 20:57:26 #CCP4I USER xzhfood #CCP4I PROJECT PROJECT #CCP4I JOB_ID 21 #CCP4I SCRATCH /tmp/xzhfood #CCP4I HOSTNAME localhost.localdomain #CCP4I PID 6359 +-----------------------------------------+ | | | --- MOLREP --- | | /Vers 11.9.02; 28.02.2022/ | | | +-----------------------------------------+ +------------------------------------------------------------+ | | | You can use program by command string with options: | | | | molrep -f [file_sf_or_map] -m [model_crd_or_map] | | -mx [fixed model] -m2 [model_2] | | -po [path_out] -ps [path_scratch] | | -nmon [<auto>] -sim [<0.35>] | | -pst [n/y/<d>] -nmr [0,1,<5>,4,11] | | -prf [<n>/y/s] -surf [<y>/a/2] -np [Npeak] | | -dom [<n>/y/m,g,h] -nref [5] | | -s [file_sequence] -s2 [file_seq_for_m2] | | -k [file_keywords] -doc [y/a/n] | | -h -i -r | | | | -h = only keyword and mtz label information, clean | | -i = interactive mode | | -r = rest some special files | | nmr = 11 means to use only first model in ensemble| | file_keywords = simple text file with keywords | | (one line - one keyword) | | | | use "molrep -h" to get short manual | | | +------------------------------------------------------------+ Input files: -po: /tmp/xzhfood/PROJECT_21_molrep_ -ps: /tmp/xzhfood/PROJECT_21_molrep_ # --- type "keyword parameters" and/or --- # --- press key "CR" to run program --- +===== Input keywords ============================+ | _LABIN F=F SIGF=SIGF | | _FILE_F /home/xzhfood/sun-cristral/6-11_1/processed/DR/autoPROC_XDS/6-11_1_autoPROC_XDS.mtz | _FILE_M /home/xzhfood/sun-cristral/6-11_1/test_a14cd_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb | _FILE_S /home/xzhfood/sun-cristral/6-11_1/ESTSC4.fasta +=================================================+ OPENED INPUT MTZ FILE Logical Name: /home/xzhfood/sun-cristral/6-11_1/processed/DR/autoPROC_XDS/6-11_1_autoPROC_XDS.mtz Filename: /home/xzhfood/sun-cristral/6-11_1/processed/DR/autoPROC_XDS/6-11_1_autoPROC_XDS.mtz ----------------------------------- --- MTZ file :/home/xzhfood/sun-cristral/6-11_1/processed/DR/autoPROC_XDS/6-11_ No Label type 1 H H 2 K H 3 L H 4 F F 5 SIGF Q 6 IMEAN J 7 SIGIMEAN Q 8 DANO D 9 SIGDANO Q 10 ISYM Y 11 I(+) K 12 SIGI(+) M 13 I(-) K 14 SIGI(-) M 15 F(+) G 16 SIGF(+) L 17 F(-) G 18 SIGF(-) L 19 FreeR_flag I 20 F_early F 21 SIGF_early Q 22 F_late F 23 SIGF_late Q ----------------------------------- Data line--- LABIN F=F SIGF=SIGF OPENED INPUT MTZ FILE Logical Name: /home/xzhfood/sun-cristral/6-11_1/processed/DR/autoPROC_XDS/6-11_1_autoPROC_XDS.mtz Filename: /home/xzhfood/sun-cristral/6-11_1/processed/DR/autoPROC_XDS/6-11_1_autoPROC_XDS.mtz Number of reflections : 31082 Time: 20h 57m 26s Full doc. in: /tmp/xzhfood/PROJECT_21_molrep_molrep.doc Script file : /tmp/xzhfood/PROJECT_21_molrep_molrep.btc keyword LAP: S will be used Input MODEL_file :a14cd_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb Input SF_file :/tmp/xzhfood/PROJECT_21_molrep_molrep_mtz.cif --- Alignment -- Flag D3,SS,OCC,CORR,DIST:YYNNN read file protein-1 read file protein-2 Number of atoms, N_inside,Nres : 3196 420 402 Percent SS,H,B : 19.7 14.2 5.5 MATRIX (UNIT-1,GOMOLOGY-<G>,HYDROPHOB-H STRUCTURE-S,KODON-K ) :B MATCH MAX,MIN : 1.000 0.062 "0" : 0.312 "12,2" : 1.062 0.437 PENALTY O,E : 0.750 0.125 "0" : 0.312 ------------------------------------------------ NUMBER OF AMINO ACIDS IN 1-ST SEQ= 367 NUMBER OF AMINO ACIDS IN 2-ND SEQ= 402 NUMBER OF ALIGNED AMINO ACIDS = 366 NUMBER OF IDENTICAL AMINO ACIDS = 42 IDENTITY = 11.475 <SCORE> = 0.287 <SCORE_MAX> (for 1-st seq) = 0.639 <SCORE_MIN> (for 1-st seq),sig = 0.2550 0.0068 <SCORE_NEW> = 0.083 N_gap = 4 ------------------------------------------------ ------------------------------------------------------ 11111111112222222222333333 12345678901234567890123456789012345 ss surf ESTS: MFPRLTKIALTFVWSTFFLGAAFAQQATAPAHAGR XXXX:MSNRYDDRDYDRGEQNYGRRRDTEHDRSYRGQSQDRYRDDDRDWEAGLER * * * ss HHH surf 86566555656646555566655546456646556566543541342245 11111111112222222222333333333344444444445 12345678901234567890123456789012345678901234567890 ------------------------------------------------------ -+++-+--------------------------+-- ----- -------- ------------------------------------------------------ ------------------------------------------------------ 33334444444444555555555566666666667777777777888888 67890123456789012345678901234567890123456789012345 ss surf ESTS:LIEVKIPAPSLKGNLLGDPTEQSIAVYLPASYESAPAKRYPTLYLLHGYT XXXX:EYRSKYSSAQGGRRSYRDEYGGRYSQRGEQGYGEYRGRYSSRQDRETDLG * * * ss HHHH surf 32454235567475656556666556656666566655555655665575 1 55555555566666666667777777777888888888899999999990 12345678901234567890123456789012345678901234567890 ------------------------------------------------------ ---++++--------+++-----------+++++--------------++ ----- -- ---- -------- ------------------------------------------------------ ------------------------------------------------------ 1111111111111111111 1111111111111111 888899999999990000000000111111111 1222222222233333 678901234567890123456789012345678 9012345678901234 ss surf ESTS:GTNKTWTSPEAMNIRAMMDEMIKSGRVQEMIVV_APNGWNAYKGAFYTNS XXXX:GDYNARYSPTQGREGAESSGRYSSGRDYGYAGNRSQSDWDHSGERDRSYG * ** * *** * ss surf 55655664556566667665656646654665665555555656565665 11111111111111111111111111111111111111111111111111 00000000011111111112222222222333333333344444444445 12345678901234567890123456789012345678901234567890 ------------------------------------------------------ + + ++++ ++++ +++---+++++----------++++++------ +++++++--------- - -- ----- ------ ------------------------------------------------------ ------------------------------------------------------ 111111111 1111111111111111111111111111111111111111 333334444 4444445555555555666666666677777777778888 567890123 4567890123456789012345678901234567890123 ss surf ESTS:AVTGNWEDY_IYRDLVQYVDANYRTITRAESRGIAGHSMGGYGALTLAMN XXXX:DHNRTYDDEGRYGESRNYSQRLNYPTRSRTGEGYAGRSWSEYERGQYGRR * * * * ** * * ss surf 55464666656556566544575555656647566565546556365566 11111111111111111111111111111111111111111111111112 55555555566666666667777777777888888888899999999990 12345678901234567890123456789012345678901234567890 ------------------------------------------------------ ++++ ++++ ++++++ + ----+++++ ++++-+++++----------++++++++++++-------- --- ----- --- ------------------------------------------------------ ------------------------------------------------------ 1111111111 11111122222222222222222222222222222222 8888889999 99999900000000001111111111222222222233 4567890123 45678901234567890123456789012345678901 ss surf ESTS:HADVFSAVYA__LSPCCLGMEGDFTAENSAWLKTLRLKSKEQISARPRSL XXXX:QERDYQSGRGDYGSPEDRGWWDRASDEVASWFGD_KEAERRRQMDQQRQL ** * * * * * ss HHHHHHHH HHHHHHHHHHHHHHH surf 5645566574564555653443523543424642 432334343334454 2222222222222222222222222222222222 222222222222222 0000000001111111111222222222233333 333334444444444 1234567890123456789012345678901234 567890123456789 ------------------------------------------------------ + + +++++ +++ ---------- +++++-------+-+++++++- --+-++----+++++ - -- ------------------------------------------------------ ------------------------------------------------------ 22222222222222222222222222222222222222222222222222 33333333444444444455555555556666666666777777777788 23456789012345678901234567890123456789012345678901 ss surf ESTS:EEFYQNAFVALSAAFSPNLTRAPFFVDFPYQERDGVVEKNEPAFAKWRSK XXXX:RGRGPKGYRRSDERIKEDVNDRLSDGYLDASDIEVSVAETEVTLTGSVNT * * ss HHHHHHHHHHHHHH BBBBBB BBBBBBBBB surf 33524764413244134112411435212253141314513111221122 22222222222222222222222222222222222222222222222222 55555555556666666666777777777788888888889999999999 01234567890123456789012345678901234567890123456789 ------------------------------------------------------ + ----------------++-----------------+-++++++------- --- - ------- ---- - ------------------------------------------------------ ------------------------------------------------------ 22222222222222222233333333333333333333333333333333 88888888999999999900000000001111111111222222222233 23456789012345678901234567890123456789012345678901 ss surf ESTS:MPLYMIGEKKADILKLRGIAIDVGEKEEFSHIRITTGQFSKALSEQNIPH XXXX:REDKRVAEDIAESVSGVTNVENRLRVKQSSLDRPFIGTAEKTESTGPVDT * * * * * * * ss HHHHHHHHHHHHH BBB BBBB surf 33123112211431221531223153362564545535656555755665 33333333333333333333333333333333333333333333333333 00000000001111111111222222222233333333334444444444 01234567890123456789012345678901234567890123456789 ------------------------------------------------------ + + -----++++++++--------------++-++--+-+++++++--+--++ -- ----------- ------------------------------------------------------ ------------------------------------------------------ 333333333333333333333333333333333333 333333334444444444555555555566666666 234567890123456789012345678901234567 ss surf ESTS:MFEIYQGGTHNNKVRQRLETRLLQFFSEKLDFTNPN XXXX:MGSSTGTSTSTGTGTTGTSTNRTTGTGTSTSATGTGGSSTSATGTGRGRG * * * * ss surf 76656566666675666665566557665666666766556465667676 33333333333333333333333333333333333333333333333333 55555555556666666666777777777788888888889999999999 01234567890123456789012345678901234567890123456789 ------------------------------------------------------ -------++++------+++++--------+++++- --- -- ---- ------------------------------------------------------ ------------------------------------------------------ ss surf ESTS: XXXX:AGS ss surf 758 444 000 012 ------------------------------------------------------ ------------------------------------------------------ ------------------------------------------------ NUMBER OF AMINO ACIDS IN 1-ST SEQ= 367 NUMBER OF AMINO ACIDS IN 2-ND SEQ= 402 NUMBER OF ALIGNED AMINO ACIDS = 366 NUMBER OF IDENTICAL AMINO ACIDS = 42 IDENTITY = 11.475 <SCORE> = 0.287 <SCORE_MAX> (for 1-st seq) = 0.639 <SCORE_MIN> (for 1-st seq) = 0.2550 <SCORE_NEW> = 0.083 IDENT_NEW = 14.977 N_gap = 4 ------------------------------------------------ Alignement: identity = 11.48 -- identity will be used as similarity without model corr.-- INFO: card "CRYST1" is missing in PDB_file default space group "P 1" Default CELL: 100,100,100,90,90,90 SYMINFO file set to /opt/xtal/ccp4-8.0/lib/data/syminfo.lib SYMINFO file set to /opt/xtal/ccp4-8.0/lib/data/syminfo.lib SYMINFO file set to /opt/xtal/ccp4-8.0/lib/data/syminfo.lib SYMINFO file set to /opt/xtal/ccp4-8.0/lib/data/syminfo.lib SYMINFO file set to /opt/xtal/ccp4-8.0/lib/data/syminfo.lib -- Model -- INFO: model was corrected (keyword SURF="Y") model was shifted to the origin of coordinate system shift vector : 3.55 -3.97 2.93 /fract/ : 0.015 -0.054 0.017 Number of atoms: 3196 Natom_inside : 420 INFO: expected number of models : 1 INFO: V_model: 44.2% (of asymm. part of u.c.) -- Structure Factors -- ------------- Fobs: resolution : 85.20 2.27 Completeness of Fobs : 0.913 B_overall of Fobs : 71.583 Optical resolution : 2.253 Boff for Opt. res. : 1550.631 Resmax (from Opt.res): 2.95 Anisotropic distribution of Structure Factors: Ratio of Eigen values : 0.9863 1.0000 0.2372 ------------- Resolution will be used : 85.20 2.95 (according optical resolution) ------------- -- Filters -- ------------- RESMIN ~ Rad_model Rad_model,Boff : 26.590 1550.631 Similarity of model : SIM --> BADD Sim,Badd : 0.115 -8.945 BADD + Boverall = 2*RES_BADD^2 Filters off,add (A) : 27.84 5.60 (RESMIN, RES_BADD) INFO: Filter off = Highpass filter (corresponds to keyword: RESMIN) INFO: Filter add = Lowpass filter (connected with keywords: SIM, BADD) ------------- INFO: anisothermal correction of Fobs --- Space group : P 3 2 1 No: 150 Sett: 1 Cell: 85.146 85.146 170.404 90.00 90.00 120.00 --- Rotation function --- Nchain (for nmr in model 1): 1 Radius of gyration : 39.35 WARNING: Radius of integration > 42.57 Radius of integration : 42.57 Resolution : 85.20 2.95 --- rfcoef for model --- --- rfcoef for Fobs --- NCS (from Self rotation Function): 9 ("-") NCS_model : 1 --- Peaks of Rotation Function --- +------------------------------------------+ | theta phi chi Rf/sigma | +------------------------------------------+ | 1 72.70 148.26 50.07 4.98 | | 2 72.87 149.94 49.12 4.53 | | 3 55.43 143.07 51.31 4.47 | | 4 131.42 117.57 50.65 4.40 | | 5 55.36 141.38 51.56 4.34 | | 6 46.02 151.80 55.94 4.33 | | 7 45.79 164.61 79.25 4.31 | | 8 134.09 111.58 54.36 4.23 | | 9 130.86 115.85 50.60 4.23 | | 10 72.90 146.79 50.25 4.22 | | 11 37.72 173.71 71.79 4.20 | | 12 133.96 110.12 54.46 4.17 | | 13 135.81 112.47 59.97 4.13 | | 14 126.87 118.49 47.24 4.06 | | 15 55.87 168.27 68.62 4.05 | | 16 61.55 177.54 88.21 3.98 | | 17 82.23 135.65 36.21 3.98 | | 18 107.48 134.75 47.46 3.97 | | 19 29.30 169.19 82.76 3.96 | | 20 29.94 170.70 83.31 3.96 | | 21 61.50 117.59 31.61 3.95 | | 22 108.00 136.22 47.22 3.95 | | 23 107.79 136.46 47.76 3.93 | | 24 49.57 147.57 52.55 3.86 | | 25 46.08 150.14 56.34 3.84 | | 26 126.79 120.25 47.80 3.84 | | 27 61.41 119.13 31.78 3.84 | | 28 136.42 114.21 59.60 3.84 | | 29 37.68 172.21 71.67 3.83 | | 30 57.71 144.03 46.14 3.83 | | 31 29.16 167.47 83.06 3.82 | | 32 55.63 166.90 68.56 3.82 | | 33 28.72 147.00 85.64 3.81 | | 34 24.11 117.02 170.10 3.78 | | 35 88.85 141.30 77.73 3.77 | | 36 82.67 137.37 37.20 3.77 | +------------------------------------------+ INFO: Relations between peaks see in molrep.doc ---RF peak similarity --- +------------------------------------------------------------------------+ 1 | 9 5 . . . . . . . 6 . . . . . . . . . . . . . . . . . . . . . . . . . .| 2 | 5 9 . . . . . . . 2 . . . . . . . . . . . . . . . . . . . . . . . . . .| 3 | . . 9 . 6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .| 4 | . . . 9 . . . . 6 . . . . . . . . . . . . . . . . . . . . . . . . . . .| 5 | . . 6 . 9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .| 6 | . . . . . 9 . . . . . . . . . . . . . . . . . . 6 . . . . . . . . . . .| 7 | . . . . . . 9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . .| 8 | . . . . . . . 9 . . . 7 . . . . . . . . . . . . . . . . . . . . . . . .| 9 | . . . 6 . . . . 9 . . . . . . . . . . . . . . . . . . . . . . . . . . .| 10 | 6 2 . . . . . . . 9 . . . . . . . . . . . . . . . . . . . . . . . . . .| 11 | . . . . . . . . . . 9 . . . . . . . . . . . . . . . . . 7 . . . . . . .| 12 | . . . . . . . 7 . . . 9 . . . . . . . . . . . . . . . . . . . . . . . .| 13 | . . . . . . . . . . . . 9 . . . . . 1 3 . . . . . . . 6 . . . . . . . .| 14 | . . . . . . . . . . . . . 9 . . . . . . . . . . . 6 . . . . . . . . . .| 15 | . . . . . . . . . . . . . . 9 . . . . . . . . . . . . . . . . 6 . . . .| 16 | . . . . . . . . . . . . . . . 9 . . . . . . . . . . . . . . . . . . . .| 17 | . . . . . . . . . . . . . . . . 9 . . . . . . . . . . . . . . . . . . 6| 18 | . . . . . . . . . . . . . . . . . 9 . . . 6 6 . . . . . . . . . . . . .| 19 | . . . . . . . . . . . . 1 . . . . . 9 6 . . . . . . . . . . 7 . . . . .| 20 | . . . . . . . . . . . . 3 . . . . . 6 9 . . . . . . . 3 . . 4 . . . . .| 21 | . . . . . . . . . . . . . . . . . . . . 9 . . . . . 8 . . . . . . . . .| 22 | . . . . . . . . . . . . . . . . . 6 . . . 9 8 . . . . . . . . . . . . .| 23 | . . . . . . . . . . . . . . . . . 6 . . . 8 9 . . . . . . . . . . . . .| 24 | . . . . . . . . . . . . . . . . . . . . . . . 9 . . . . . . . . . . . .| 25 | . . . . . 6 . . . . . . . . . . . . . . . . . . 9 . . . . . . . . . . .| 26 | . . . . . . . . . . . . . 6 . . . . . . . . . . . 9 . . . . . . . . . .| 27 | . . . . . . . . . . . . . . . . . . . . 8 . . . . . 9 . . . . . . . . .| 28 | . . . . . . . . . . . . 6 . . . . . . 3 . . . . . . . 9 . . . . . . . .| 29 | . . . . . . . . . . 7 . . . . . . . . . . . . . . . . . 9 . . . . . . .| 30 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 . . . . . .| 31 | . . . . . . . . . . . . . . . . . . 7 4 . . . . . . . . . . 9 . . . . .| 32 | . . . . . . . . . . . . . . 6 . . . . . . . . . . . . . . . . 9 . . . .| 33 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 . . .| 34 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 . .| 35 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 .| 36 | . . . . . . . . . . . . . . . . 6 . . . . . . . . . . . . . . . . . . 9| +------------------------------------------------------------------------+ Time: 20h 58m 6s Elapsed: 0h 0m 40s --- Translation function --- Resolution : 85.20 2.95 NCS model : 1 Time_elapsed: 0h 0m 41s Remained: 0h 0m 35s RF TF TF/sig TFcntrst PFind PF PFmod wRfac Score Cntrst (for) 1 6 2.651 1.012 1.00 1.00 1.00 1.064 0.1036 0.00 (0.1036) 2 1 3.659 1.187 1.00 1.00 1.00 1.067 0.1003 0.00 (0.1036) 3 3 2.845 1.419 1.00 0.82 1.00 1.057 0.0909 0.00 (0.1036) 4 6 1.770 1.047 1.00 0.77 1.00 1.068 0.0797 0.00 (0.1036) 5 5 2.544 0.580 1.00 0.86 1.00 1.070 0.0810 0.00 (0.1036) 6 6 2.139 0.297 1.00 0.89 1.00 1.061 0.0858 0.00 (0.1036) 7 3 2.085 0.943 1.00 0.84 1.00 1.061 0.0903 0.00 (0.1036) 8 2 1.831 0.605 1.00 0.96 1.00 1.069 0.0935 0.00 (0.1036) 9 2 2.101 2.093 1.00 0.83 1.00 1.071 0.0788 0.00 (0.1036) 10 8 2.337 1.223 1.00 1.00 1.00 1.061 0.1023 0.00 (0.1036) 11 5 1.645 -0.484 1.00 1.00 1.00 1.071 0.0937 0.00 (0.1036) 12 4 2.093 -0.853 1.00 0.91 1.00 1.067 0.0833 0.00 (0.1036) 13 2 2.226 1.773 1.00 0.92 1.00 1.066 0.0926 0.00 (0.1036) 14 6 1.905 0.365 1.00 1.00 1.00 1.057 0.0992 0.00 (0.1036) 15 12 2.057 0.538 1.00 0.95 1.00 1.070 0.0744 0.00 (0.1036) 16 7 2.422 1.459 1.00 0.94 1.00 1.075 0.0770 11.75 (0.1036) 17 1 2.644 0.983 1.00 1.00 1.00 1.072 0.0932 9.47 (0.1036) 18 6 1.613 0.911 0.99 0.81 1.00 1.072 0.0743 9.47 (0.1036) 19 3 2.178 1.861 1.00 0.98 1.00 1.052 0.1166 8.48 (0.1166) 20 14 1.653 -0.121 1.00 0.92 1.00 1.058 0.1041 8.48 (0.1166) 21 11 2.251 1.880 1.00 0.93 1.00 1.060 0.0979 5.18 (0.1166) 22 2 1.830 1.596 1.00 0.91 1.00 1.051 0.1037 5.15 (0.1166) 23 5 1.848 2.399 1.00 0.95 1.00 1.055 0.1082 5.15 (0.1166) 24 12 1.749 1.688 1.00 0.89 1.00 1.052 0.0919 4.77 (0.1166) 25 14 1.629 0.004 1.00 0.96 1.00 1.059 0.0957 5.27 (0.1166) 26 1 1.924 0.742 1.00 0.85 1.00 1.070 0.0769 5.27 (0.1166) 27 2 3.303 0.833 1.00 0.97 1.00 1.065 0.0937 5.27 (0.1166) 28 1 1.860 -0.243 1.00 0.87 1.00 1.068 0.0814 5.27 (0.1166) 29 3 1.998 0.084 1.00 0.90 1.00 1.066 0.0868 5.27 (0.1166) 30 3 1.927 3.042 1.00 0.93 1.00 1.063 0.1055 3.56 (0.1166) 31 1 2.204 1.462 1.00 0.82 1.00 1.062 0.0899 3.56 (0.1166) 32 1 3.321 0.411 1.00 0.98 1.00 1.071 0.0867 3.56 (0.1166) 33 3 1.585 0.602 1.00 0.89 1.00 1.065 0.0832 3.56 (0.1166) 34 6 1.354 -0.057 1.00 0.78 1.00 1.054 0.0798 3.56 (0.1166) 35 2 0.9030 0.502 0.99 0.66 1.00 1.074 0.0531 3.56 (0.1166) 36 1 3.124 2.732 1.00 1.00 1.00 1.066 0.1072 3.04 (0.1166) --- Summary (V2) --- +------------------------------------------------------------------------------+ | RF TF theta phi chi tx ty tz TF/sg Tcoef Score | +------------------------------------------------------------------------------+ | 1 19 3 29.30 169.19 82.76 0.577 0.098 0.307 2.18 0.983 0.11461| | 2 36 1 82.67 137.37 37.20 0.766 0.000 0.141 3.12 1.000 0.10716| | 3 30 3 57.71 144.03 46.14 0.558 0.976 0.262 1.93 0.983 0.10377| | 4 22 2 108.00 136.22 47.22 0.752 0.791 0.291 1.83 1.000 0.10371| | 5 23 5 107.79 136.46 47.76 0.752 0.792 0.291 1.85 0.950 0.10279| | 6 2 1 72.87 149.94 49.12 0.734 0.867 0.236 3.66 1.000 0.10034| | 7 1 6 72.70 148.26 50.07 0.634 0.843 0.239 2.65 0.933 0.09670| | 8 20 14 29.94 170.70 83.31 0.741 0.584 0.270 1.65 0.900 0.09369| | 9 27 2 61.41 119.13 31.78 0.833 0.559 0.173 3.30 1.000 0.09368| | 10 8 2 134.09 111.58 54.36 0.285 0.033 0.152 1.83 1.000 0.09346| | 11 17 1 82.23 135.65 36.21 0.766 0.007 0.265 2.64 1.000 0.09323| | 12 14 6 126.87 118.49 47.24 0.942 0.435 0.186 1.91 0.933 0.09259| | 13 13 2 135.81 112.47 59.97 0.150 0.807 0.292 2.23 1.000 0.09257| | 14 10 8 72.90 146.79 50.25 0.300 0.175 0.280 2.34 0.900 0.09210| | 15 31 1 29.16 167.47 83.06 0.342 0.409 0.260 2.20 1.000 0.08993| | 16 3 3 55.43 143.07 51.31 0.167 0.209 0.304 2.85 0.983 0.08942| | 17 11 5 37.72 173.71 71.79 0.382 0.096 0.279 1.64 0.950 0.08900| | 18 7 3 45.79 164.61 79.25 0.242 0.399 0.228 2.09 0.983 0.08884| | 19 21 11 61.50 117.59 31.61 0.184 0.224 0.201 2.25 0.900 0.08812| | 20 32 1 55.63 166.90 68.56 0.910 0.606 0.324 3.32 1.000 0.08673| | 21 25 14 46.08 150.14 56.34 0.210 0.250 0.196 1.63 0.900 0.08609| | 22 29 3 37.68 172.21 71.67 0.075 0.241 0.314 2.00 0.983 0.08538| | 23 24 12 49.57 147.57 52.55 0.193 0.223 0.307 1.75 0.900 0.08272| | 24 33 3 28.72 147.00 85.64 0.635 0.491 0.191 1.58 0.983 0.08183| | 25 28 1 136.42 114.21 59.60 0.766 0.016 0.298 1.86 1.000 0.08145| | 26 12 4 133.96 110.12 54.46 0.473 0.365 0.226 2.09 0.967 0.08052| | 27 6 6 46.02 151.80 55.94 0.484 0.875 0.231 2.14 0.933 0.08005| | 28 9 2 130.86 115.85 50.60 0.574 0.508 0.174 2.10 1.000 0.07882| | 29 5 5 55.36 141.38 51.56 0.835 0.518 0.217 2.54 0.950 0.07696| | 30 26 1 126.79 120.25 47.80 0.852 0.099 0.292 1.92 1.000 0.07693| | 31 34 6 24.11 117.02 170.10 0.163 0.659 0.236 1.35 0.933 0.07444| | 32 4 6 131.42 117.57 50.65 0.574 0.508 0.172 1.77 0.933 0.07435| | 33 16 7 61.55 177.54 88.21 0.258 0.401 0.219 2.42 0.917 0.07063| | 34 18 6 107.48 134.75 47.46 0.842 0.427 0.287 1.61 0.933 0.06930| | 35 15 12 55.87 168.27 68.62 0.515 0.121 0.209 2.06 0.900 0.06700| | 36 35 2 88.85 141.30 77.73 0.734 0.741 0.216 0.90 1.000 0.05308| +------------------------------------------------------------------------------+ corrF = 0.3165 TF/sig = 2.18 Final CC = 0.3165 Packing_Coef = 0.9806 After stick correction: Move closer to origin I_sym_operator : 1 new position(frac): -0.423 0.098 0.307 Nmon RF TF theta phi chi tx ty tz TF/sg wRfac Score 1 19 3 29.30 169.19 82.76 -0.423 0.098 0.307 2.18 0.849 0.316 --- convert "/tmp/xzhfood/PROJECT_21_molrep_molrep.crd" to "/tmp/xzhfood/PROJECT_21_molrep_molrep.pdb" Time: 20h 58m 44s Elapsed: 0h 1m 18s #CCP4I TERMINATION STATUS 1 #CCP4I TERMINATION TIME 18 Dec 2023 20:58:44 #CCP4I TERMINATION OUTPUT_FILES PROJECT_21_molrep.doc PROJECT PROJECT_21_molrep.xml PROJECT PROJECT_21_rf.molrep_rf PROJECT PROJECT_21_align.pdb PROJECT #CCP4I MESSAGE Task completed successfully ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
#CCP4I VERSION CCP4Interface 7.0.075 #CCP4I SCRIPT LOG molrep #CCP4I DATE 19 Dec 2023 09:26:53 #CCP4I USER 'UNKNOWN' #CCP4I PROJECT PROJECT #CCP4I JOB_ID 18 #CCP4I SCRATCH C:/ccp4temp #CCP4I HOSTNAME DESKTOP-QODVBFR #CCP4I PID 10752 +-----------------------------------------+ | | | --- MOLREP --- | | /Vers 11.7.02; 29.05.2019/ | | | +-----------------------------------------+ +------------------------------------------------------------+ | | | You can use program by command string with options: | | | | molrep -f [file_sf_or_map] -m [model_crd_or_map] | | -mx [fixed model] -m2 [model_2] | | -po [path_out] -ps [path_scrath] | | -s [file_sequence] -s2 [file_seq_for_m2] | | -k [file_keywords] -doc [y/a/n] | | -h -i -r | | h = only keyword and mtz label information, clean | | i = interactive mode | | r = rest some special files | | file_keywords = simple text file with keywords | | (one line - one keyword) | | | | use "molrep -h" to get short manual | | | +------------------------------------------------------------+ # --- type "keyword parameters" and/or --- # --- press key "CR" to run program --- +===== Input keywords ============================+ | _LABIN F=F SIGF=SIGF | | _FILE_F c:/sun-cristal/6-11_1/processed/DR/autoPROC_XDS/6-11_1_autoPROC_XDS.mtz | _FILE_M c:/sun-cristal/Alpha-test_a14cd.result-48-2023-12-18/test_a14cd/test_a14cd_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb | _FILE_S c:/sun-cristal/ESTSC4.fasta | +=================================================+ OPENED INPUT MTZ FILE Logical Name: c:/sun-cristal/6-11_1/processed/DR/autoPROC_XDS/6-11_1_autoPROC_XDS.mtz Filename: c:/sun-cristal/6-11_1/processed/DR/autoPROC_XDS/6-11_1_autoPROC_XDS.mtz ----------------------------------- --- MTZ file :c:/sun-cristal/6-11_1/processed/DR/autoPROC_XDS/6-11_1_autoPROC_X No Label type 1 H H 2 K H 3 L H 4 F F 5 SIGF Q 6 IMEAN J 7 SIGIMEAN Q 8 DANO D 9 SIGDANO Q 10 ISYM Y 11 I(+) K 12 SIGI(+) M 13 I(-) K 14 SIGI(-) M 15 F(+) G 16 SIGF(+) L 17 F(-) G 18 SIGF(-) L 19 FreeR_flag I 20 F_early F 21 SIGF_early Q 22 F_late F 23 SIGF_late Q ----------------------------------- Data line--- LABIN F=F SIGF=SIGF OPENED INPUT MTZ FILE Logical Name: c:/sun-cristal/6-11_1/processed/DR/autoPROC_XDS/6-11_1_autoPROC_XDS.mtz Filename: c:/sun-cristal/6-11_1/processed/DR/autoPROC_XDS/6-11_1_autoPROC_XDS.mtz Number of reflections : 31082 Time: 9h 26m 53s Full doc. in: C:/ccp4temp/PROJECT_18_molrep_molrep.doc Script file : C:/ccp4temp/PROJECT_18_molrep_molrep.btc Input MODEL_file :a14cd_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb Input SF_file :C:/ccp4temp/PROJECT_18_molrep_molrep_mtz.cif --- Alignment -- Flag D3,SS,OCC,CORR,DIST:YYNNN read file protein-1 read file protein-2 Number of atoms, N_inside,Nres : 3196 420 402 Percent SS,H,B : 19.7 14.2 5.5 MATRIX (UNIT-1,GOMOLOGY-<G>,HYDROPHOB-H STRUCTURE-S,KODON-K ) :B MATCH MAX,MIN : 1.000 0.062 "0" : 0.312 "12,2" : 1.062 0.437 PENALTY O,E : 0.750 0.125 "0" : 0.312 ------------------------------------------------ NUMBER OF AMINO ACIDS IN 1-ST SEQ= 367 NUMBER OF AMINO ACIDS IN 2-ND SEQ= 402 NUMBER OF ALIGNED AMINO ACIDS = 366 NUMBER OF IDENTICAL AMINO ACIDS = 42 IDENTITY = 11.475 <SCORE> = 0.287 <SCORE_MAX> (for 1-st seq) = 0.639 <SCORE_MIN> (for 1-st seq),sig = 0.2565 0.0081 <SCORE_NEW> = 0.079 N_gap = 4 ------------------------------------------------ ------------------------------------------------------ 11111111112222222222333333 12345678901234567890123456789012345 ss surf ESTS: MFPRLTKIALTFVWSTFFLGAAFAQQATAPAHAGR XXXX:MSNRYDDRDYDRGEQNYGRRRDTEHDRSYRGQSQDRYRDDDRDWEAGLER * * * ss HHH surf 86566555656646555566655546456646556566543541342245 11111111112222222222333333333344444444445 12345678901234567890123456789012345678901234567890 ------------------------------------------------------ -+++-+--------------------------+-- ----- -------- ------------------------------------------------------ ------------------------------------------------------ 33334444444444555555555566666666667777777777888888 67890123456789012345678901234567890123456789012345 ss surf ESTS:LIEVKIPAPSLKGNLLGDPTEQSIAVYLPASYESAPAKRYPTLYLLHGYT XXXX:EYRSKYSSAQGGRRSYRDEYGGRYSQRGEQGYGEYRGRYSSRQDRETDLG * * * ss HHHH surf 32454235567475656556666556656666566655555655665575 1 55555555566666666667777777777888888888899999999990 12345678901234567890123456789012345678901234567890 ------------------------------------------------------ ---++++--------+++-----------+++++--------------++ ----- -- ---- -------- ------------------------------------------------------ ------------------------------------------------------ 1111111111111111111 1111111111111111 888899999999990000000000111111111 1222222222233333 678901234567890123456789012345678 9012345678901234 ss surf ESTS:GTNKTWTSPEAMNIRAMMDEMIKSGRVQEMIVV_APNGWNAYKGAFYTNS XXXX:GDYNARYSPTQGREGAESSGRYSSGRDYGYAGNRSQSDWDHSGERDRSYG * ** * *** * ss surf 55655664556566667665656646654665665555555656565665 11111111111111111111111111111111111111111111111111 00000000011111111112222222222333333333344444444445 12345678901234567890123456789012345678901234567890 ------------------------------------------------------ + + ++++ ++++ +++---+++++----------++++++------ +++++++--------- - -- ----- ------ ------------------------------------------------------ ------------------------------------------------------ 111111111 1111111111111111111111111111111111111111 333334444 4444445555555555666666666677777777778888 567890123 4567890123456789012345678901234567890123 ss surf ESTS:AVTGNWEDY_IYRDLVQYVDANYRTITRAESRGIAGHSMGGYGALTLAMN XXXX:DHNRTYDDEGRYGESRNYSQRLNYPTRSRTGEGYAGRSWSEYERGQYGRR * * * * ** * * ss surf 55464666656556566544575555656647566565546556365566 11111111111111111111111111111111111111111111111112 55555555566666666667777777777888888888899999999990 12345678901234567890123456789012345678901234567890 ------------------------------------------------------ ++++ ++++ ++++++ + ----+++++ ++++-+++++----------++++++++++++-------- --- ----- --- ------------------------------------------------------ ------------------------------------------------------ 1111111111 11111122222222222222222222222222222222 8888889999 99999900000000001111111111222222222233 4567890123 45678901234567890123456789012345678901 ss surf ESTS:HADVFSAVYA__LSPCCLGMEGDFTAENSAWLKTLRLKSKEQISARPRSL XXXX:QERDYQSGRGDYGSPEDRGWWDRASDEVASWFGD_KEAERRRQMDQQRQL ** * * * * * ss HHHHHHHH HHHHHHHHHHHHHHH surf 5645566574564555653443523543424642 432334343334454 2222222222222222222222222222222222 222222222222222 0000000001111111111222222222233333 333334444444444 1234567890123456789012345678901234 567890123456789 ------------------------------------------------------ + + +++++ +++ ---------- +++++-------+-+++++++- --+-++----+++++ - -- ------------------------------------------------------ ------------------------------------------------------ 22222222222222222222222222222222222222222222222222 33333333444444444455555555556666666666777777777788 23456789012345678901234567890123456789012345678901 ss surf ESTS:EEFYQNAFVALSAAFSPNLTRAPFFVDFPYQERDGVVEKNEPAFAKWRSK XXXX:RGRGPKGYRRSDERIKEDVNDRLSDGYLDASDIEVSVAETEVTLTGSVNT * * ss HHHHHHHHHHHHHH BBBBBB BBBBBBBBB surf 33524764413244134112411435212253141314513111221122 22222222222222222222222222222222222222222222222222 55555555556666666666777777777788888888889999999999 01234567890123456789012345678901234567890123456789 ------------------------------------------------------ + ----------------++-----------------+-++++++------- --- - ------- ---- - ------------------------------------------------------ ------------------------------------------------------ 22222222222222222233333333333333333333333333333333 88888888999999999900000000001111111111222222222233 23456789012345678901234567890123456789012345678901 ss surf ESTS:MPLYMIGEKKADILKLRGIAIDVGEKEEFSHIRITTGQFSKALSEQNIPH XXXX:REDKRVAEDIAESVSGVTNVENRLRVKQSSLDRPFIGTAEKTESTGPVDT * * * * * * * ss HHHHHHHHHHHHH BBB BBBB surf 33123112211431221531223153362564545535656555755665 33333333333333333333333333333333333333333333333333 00000000001111111111222222222233333333334444444444 01234567890123456789012345678901234567890123456789 ------------------------------------------------------ + + -----++++++++--------------++-++--+-+++++++--+--++ -- ----------- ------------------------------------------------------ ------------------------------------------------------ 333333333333333333333333333333333333 333333334444444444555555555566666666 234567890123456789012345678901234567 ss surf ESTS:MFEIYQGGTHNNKVRQRLETRLLQFFSEKLDFTNPN XXXX:MGSSTGTSTSTGTGTTGTSTNRTTGTGTSTSATGTGGSSTSATGTGRGRG * * * * ss surf 76656566666675666665566557665666666766556465667676 33333333333333333333333333333333333333333333333333 55555555556666666666777777777788888888889999999999 01234567890123456789012345678901234567890123456789 ------------------------------------------------------ -------++++------+++++--------+++++- --- -- ---- ------------------------------------------------------ ------------------------------------------------------ ss surf ESTS: XXXX:AGS ss surf 758 444 000 012 ------------------------------------------------------ ------------------------------------------------------ ------------------------------------------------ NUMBER OF AMINO ACIDS IN 1-ST SEQ= 367 NUMBER OF AMINO ACIDS IN 2-ND SEQ= 402 NUMBER OF ALIGNED AMINO ACIDS = 366 NUMBER OF IDENTICAL AMINO ACIDS = 42 IDENTITY = 11.475 <SCORE> = 0.287 <SCORE_MAX> (for 1-st seq) = 0.639 <SCORE_MIN> (for 1-st seq) = 0.2565 <SCORE_NEW> = 0.079 IDENT_NEW = 14.977 N_gap = 4 ------------------------------------------------ Alignement: identity = 11.48 -- identity will be used as similarity without model corr.-- INFO: card "CRYST1" is missing in PDB_file default space group "P 1" Default CELL: 100,100,100,90,90,90 SYMINFO file set to C:\CCP4-7\7.0\lib\data\syminfo.lib SYMINFO file set to C:\CCP4-7\7.0\lib\data\syminfo.lib SYMINFO file set to C:\CCP4-7\7.0\lib\data\syminfo.lib SYMINFO file set to C:\CCP4-7\7.0\lib\data\syminfo.lib SYMINFO file set to C:\CCP4-7\7.0\lib\data\syminfo.lib -- Model -- INFO: model was corrected (keyword SURF="Y") model was shifted to the origin of coordinate system shift vector : 3.55 -3.97 2.93 /fract/ : 0.015 -0.054 0.017 Number of atoms: 3196 Natom_inside : 420 INFO: expected number of models : 1 INFO: V_model: 44.2% (of asymm. part of u.c.) -- Structure Factors -- ------------- Fobs: resolution : 85.20 2.27 Completeness of Fobs : 0.913 B_overall of Fobs : 71.583 Optical resolution : 2.253 Boff for Opt. res. : 1550.631 Resmax (from Opt.res): 2.95 Anisotropic distribution of Structure Factors: Ratio of Eigen values : 0.9863 1.0000 0.2372 ------------- Resolution will be used : 85.20 2.95 (according optical resolution) ------------- -- Filters -- ------------- Completeness of model, COMPL = V_model/(V_cell/Nsym) RESMIN ~ Rad_model Rad_model,COMPL : 26.590 0.442 Similarity of model : SIM --> BADD Sim,Badd : 0.115 -8.945 BADD + Boverall = 2*RES_BADD^2 Filters off,add (A) : 27.84 5.60 (RESMIN, RES_BADD) INFO: Filter off = Highpass filter (corresponds to keyword: RESMIN) INFO: Filter add = Lowpass filter (connected with keywords: SIM, BADD) ------------- INFO: anisothermal correction of Fobs --- Space group : P 3 2 1 No: 150 Sett: 1 Cell: 85.146 85.146 170.404 90.00 90.00 120.00 --- Rotation function --- Radius of gyration : 39.35 WARNING: Radius of integration > 42.57 Radius of integration : 42.57 Resolution : 85.20 2.95 --- rfcoef for model --- --- rfcoef for Fobs --- NCS (from Self rotation Function): 2 NCS_model (from Model Self rotation Function): 4 Program will use NCS_model =: 4 --- Peaks of Rotation Function --- +------------------------------------------+ | theta phi chi Rf/sigma | +------------------------------------------+ | 1 72.70 148.26 50.07 4.98 | | 2 72.87 149.94 49.12 4.53 | | 3 55.43 143.07 51.31 4.47 | | 4 131.42 117.57 50.65 4.40 | | 5 55.36 141.38 51.56 4.34 | | 6 46.02 151.80 55.94 4.33 | | 7 45.79 164.61 79.25 4.31 | | 8 134.09 111.58 54.36 4.23 | | 9 130.86 115.85 50.60 4.23 | | 10 72.90 146.79 50.25 4.22 | | 11 37.72 173.71 71.79 4.20 | | 12 133.96 110.12 54.46 4.17 | | 13 135.81 112.47 59.97 4.13 | | 14 126.87 118.49 47.24 4.06 | | 15 55.87 168.27 68.62 4.05 | | 16 61.55 177.54 88.21 3.98 | | 17 82.23 135.65 36.21 3.98 | | 18 107.48 134.75 47.46 3.97 | | 19 29.30 169.19 82.76 3.96 | | 20 29.94 170.70 83.31 3.96 | | 21 61.50 117.59 31.61 3.95 | | 22 108.00 136.22 47.22 3.95 | | 23 107.79 136.46 47.76 3.93 | | 24 49.57 147.57 52.55 3.86 | | 25 46.08 150.14 56.34 3.84 | | 26 126.79 120.25 47.80 3.84 | | 27 61.41 119.13 31.78 3.84 | | 28 136.42 114.21 59.60 3.84 | | 29 37.68 172.21 71.67 3.83 | | 30 57.71 144.03 46.14 3.83 | | 31 29.16 167.47 83.06 3.82 | | 32 55.63 166.90 68.56 3.82 | | 33 28.72 147.00 85.64 3.81 | | 34 24.11 117.02 170.10 3.78 | | 35 88.85 141.30 77.73 3.77 | | 36 82.67 137.37 37.20 3.77 | | 37 126.80 120.92 71.25 3.76 | | 38 45.69 153.19 55.71 3.75 | | 39 34.42 161.69 70.48 3.75 | | 40 130.55 114.33 51.03 3.75 | +------------------------------------------+ INFO: Relations between peaks see in molrep.doc ---RF peak similarity --- +------------------------------------------------------------------------+ 1 | 9 5 . . . . . . . 6 . . . . . . . . . . . . . . . . . . . . . . . . . .| 2 | 5 9 . . . . . . . 2 . . . . . . . . . . . . . . . . . . . . . . . . . .| 3 | . . 9 . 6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .| 4 | . . . 9 . . . . 6 . . . . . . . . . . . . . . . . . . . . . . . . . . .| 5 | . . 6 . 9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .| 6 | . . . . . 9 . . . . . . . . . . . . . . . . . . 6 . . . . . . . . . . .| 7 | . . . . . . 9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . .| 8 | . . . . . . . 9 . . . 7 . . . . . . . . . . . . . . . . . . . . . . . .| 9 | . . . 6 . . . . 9 . . . . . . . . . . . . . . . . . . . . . . . . . . .| 10 | 6 2 . . . . . . . 9 . . . . . . . . . . . . . . . . . . . . . . . . . .| 11 | . . . . . . . . . . 9 . . . . . . . . . . . . . . . . . 7 . . . . . . .| 12 | . . . . . . . 7 . . . 9 . . . . . . . . . . . . . . . . . . . . . . . .| 13 | . . . . . . . . . . . . 9 . . . . . 1 3 . . . . . . . 6 . . . . . . . .| 14 | . . . . . . . . . . . . . 9 . . . . . . . . . . . 6 . . . . . . . . . .| 15 | . . . . . . . . . . . . . . 9 . . . . . . . . . . . . . . . . 6 . . . .| 16 | . . . . . . . . . . . . . . . 9 . . . . . . . . . . . . . . . . . . . .| 17 | . . . . . . . . . . . . . . . . 9 . . . . . . . . . . . . . . . . . . 6| 18 | . . . . . . . . . . . . . . . . . 9 . . . 6 6 . . . . . . . . . . . . .| 19 | . . . . . . . . . . . . 1 . . . . . 9 6 . . . . . . . . . . 7 . . . . .| 20 | . . . . . . . . . . . . 3 . . . . . 6 9 . . . . . . . 3 . . 4 . . . . .| 21 | . . . . . . . . . . . . . . . . . . . . 9 . . . . . 8 . . . . . . . . .| 22 | . . . . . . . . . . . . . . . . . 6 . . . 9 8 . . . . . . . . . . . . .| 23 | . . . . . . . . . . . . . . . . . 6 . . . 8 9 . . . . . . . . . . . . .| 24 | . . . . . . . . . . . . . . . . . . . . . . . 9 . . . . . . . . . . . .| 25 | . . . . . 6 . . . . . . . . . . . . . . . . . . 9 . . . . . . . . . . .| 26 | . . . . . . . . . . . . . 6 . . . . . . . . . . . 9 . . . . . . . . . .| 27 | . . . . . . . . . . . . . . . . . . . . 8 . . . . . 9 . . . . . . . . .| 28 | . . . . . . . . . . . . 6 . . . . . . 3 . . . . . . . 9 . . . . . . . .| 29 | . . . . . . . . . . 7 . . . . . . . . . . . . . . . . . 9 . . . . . . .| 30 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 . . . . . .| 31 | . . . . . . . . . . . . . . . . . . 7 4 . . . . . . . . . . 9 . . . . .| 32 | . . . . . . . . . . . . . . 6 . . . . . . . . . . . . . . . . 9 . . . .| 33 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 . . .| 34 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 . .| 35 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 .| 36 | . . . . . . . . . . . . . . . . 6 . . . . . . . . . . . . . . . . . . 9| 37 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .| 38 | . . . . . 7 . . . . . . . . . . . . . . . . . . 4 . . . . . . . . . . .| 39 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .| 40 | . . . 4 . . . . 7 . . . . . . . . . . . . . . . . . . . . . . . . . . .| +------------------------------------------------------------------------+ Time: 9h 28m 33s Elapsed: 0h 1m 40s --- Translation function --- Resolution : 85.20 2.95 NCS model : 4 Time_elapsed: 0h 1m 42s Remained: 0h 1m 18s RF TF TF/sig TFcntrst PFind PF PFmod wRfac Score Cntrst (for) 1 6 2.651 1.013 1.00 1.00 1.00 1.064 0.1036 0.00 (0.1036) 2 1 3.658 1.187 1.00 1.00 1.00 1.067 0.1003 0.00 (0.1036) 3 3 2.845 1.419 1.00 0.82 1.00 1.057 0.0909 0.00 (0.1036) 4 6 1.770 1.047 1.00 0.77 1.00 1.068 0.0797 0.00 (0.1036) 5 5 2.544 0.580 1.00 0.86 1.00 1.070 0.0810 0.00 (0.1036) 6 6 2.139 0.297 1.00 0.89 1.00 1.061 0.0858 0.00 (0.1036) 7 3 2.085 0.943 1.00 0.84 1.00 1.061 0.0903 0.00 (0.1036) 8 2 1.831 0.605 1.00 0.96 1.00 1.069 0.0935 0.00 (0.1036) 9 2 2.101 2.093 1.00 0.83 1.00 1.071 0.0788 0.00 (0.1036) 10 8 2.337 1.223 1.00 1.00 1.00 1.061 0.1023 0.00 (0.1036) 11 5 1.645 -0.484 1.00 1.00 1.00 1.071 0.0937 0.00 (0.1036) 12 4 2.093 -0.853 1.00 0.91 1.00 1.067 0.0833 0.00 (0.1036) 13 2 2.225 1.773 1.00 0.92 1.00 1.066 0.0926 0.00 (0.1036) 14 6 1.905 0.365 1.00 1.00 1.00 1.057 0.0992 0.00 (0.1036) 15 12 2.057 0.538 1.00 0.95 1.00 1.070 0.0744 0.00 (0.1036) 16 7 2.422 1.459 1.00 0.94 1.00 1.075 0.0770 0.00 (0.1036) 17 1 2.644 0.984 1.00 1.00 1.00 1.072 0.0932 0.00 (0.1036) 18 6 1.613 0.911 0.99 0.81 1.00 1.072 0.0743 0.00 (0.1036) 19 3 2.178 1.861 1.00 0.98 1.00 1.052 0.1166 0.00 (0.1166) 20 14 1.653 -0.120 1.00 0.92 1.00 1.058 0.1041 0.00 (0.1166) 21 11 2.251 1.880 1.00 0.93 1.00 1.060 0.0979 0.00 (0.1166) 22 2 1.830 1.600 1.00 0.91 1.00 1.051 0.1036 0.00 (0.1166) 23 5 1.848 2.398 1.00 0.95 1.00 1.055 0.1082 0.00 (0.1166) 24 12 1.749 1.688 1.00 0.89 1.00 1.052 0.0919 21.53 (0.1166) 25 14 1.629 0.004 1.00 0.96 1.00 1.059 0.0957 20.11 (0.1166) 26 1 1.924 0.742 1.00 0.85 1.00 1.070 0.0769 20.11 (0.1166) 27 2 3.304 0.833 1.00 0.97 1.00 1.065 0.0937 20.11 (0.1166) 28 1 1.860 -0.243 1.00 0.87 1.00 1.068 0.0814 22.59 (0.1166) 29 3 1.998 0.084 1.00 0.90 1.00 1.066 0.0868 22.59 (0.1166) 30 3 1.927 3.042 1.00 0.93 1.00 1.063 0.1055 13.19 (0.1166) 31 1 2.204 1.462 1.00 0.82 1.00 1.062 0.0899 13.19 (0.1166) 32 1 3.321 0.411 1.00 0.98 1.00 1.071 0.0867 7.77 (0.1166) 33 3 1.585 0.602 1.00 0.89 1.00 1.065 0.0832 10.85 (0.1166) 34 6 1.354 -0.057 1.00 0.78 1.00 1.054 0.0798 8.80 (0.1166) 35 2 0.9030 0.502 0.99 0.66 1.00 1.074 0.0531 10.55 (0.1166) 36 1 3.124 2.691 1.00 1.00 1.00 1.066 0.1072 6.46 (0.1166) 37 5 3.472 0.930 1.00 1.00 1.00 1.065 0.0961 7.35 (0.1166) 38 1 2.440 1.750 0.99 1.00 1.00 1.069 0.0929 7.35 (0.1166) 39 1 2.318 1.149 1.00 0.96 1.00 1.067 0.0976 7.35 (0.1166) 40 8 1.522 0.213 1.00 0.94 1.00 1.056 0.1030 5.96 (0.1166) --- Summary (V0) --- +------------------------------------------------------------------------------+ | RF TF theta phi chi tx ty tz TF/sg wRfac Score | +------------------------------------------------------------------------------+ | 1 19 3 29.30 169.19 82.76 0.577 0.098 0.307 2.18 1.052 0.11655| | 2 23 5 107.79 136.46 47.76 0.752 0.792 0.291 1.85 1.055 0.10820| | 3 36 1 82.67 137.37 37.20 0.766 0.000 0.141 3.12 1.066 0.10716| | 4 30 3 57.71 144.03 46.14 0.558 0.976 0.262 1.93 1.063 0.10553| | 5 20 14 29.94 170.70 83.31 0.741 0.584 0.270 1.65 1.058 0.10410| | 6 22 2 108.00 136.22 47.22 0.752 0.791 0.291 1.83 1.051 0.10362| | 7 1 6 72.70 148.26 50.07 0.634 0.843 0.239 2.65 1.064 0.10361| | 8 40 8 130.55 114.33 51.03 0.982 0.335 0.285 1.52 1.056 0.10302| | 9 10 8 72.90 146.79 50.25 0.300 0.175 0.280 2.34 1.061 0.10234| | 10 2 1 72.87 149.94 49.12 0.734 0.867 0.236 3.66 1.067 0.10034| | 11 14 6 126.87 118.49 47.24 0.942 0.435 0.186 1.91 1.057 0.09920| | 12 21 11 61.50 117.59 31.61 0.184 0.224 0.201 2.25 1.060 0.09791| | 13 39 1 34.42 161.69 70.48 0.859 0.767 0.283 2.32 1.067 0.09764| | 14 37 5 126.80 120.92 71.25 0.841 0.100 0.257 3.47 1.065 0.09607| | 15 25 14 46.08 150.14 56.34 0.210 0.250 0.196 1.63 1.059 0.09565| | 16 11 5 37.72 173.71 71.79 0.382 0.096 0.279 1.64 1.071 0.09369| | 17 27 2 61.41 119.13 31.78 0.833 0.559 0.173 3.30 1.065 0.09368| | 18 8 2 134.09 111.58 54.36 0.285 0.033 0.152 1.83 1.069 0.09346| | 19 17 1 82.23 135.65 36.21 0.766 0.007 0.265 2.64 1.072 0.09323| | 20 38 1 45.69 153.19 55.71 0.183 0.224 0.318 2.44 1.069 0.09286| | 21 13 2 135.81 112.47 59.97 0.150 0.807 0.292 2.23 1.066 0.09257| | 22 24 12 49.57 147.57 52.55 0.193 0.223 0.307 1.75 1.052 0.09191| | 23 3 3 55.43 143.07 51.31 0.167 0.209 0.304 2.85 1.057 0.09093| | 24 7 3 45.79 164.61 79.25 0.242 0.399 0.228 2.09 1.061 0.09034| | 25 31 1 29.16 167.47 83.06 0.342 0.409 0.260 2.20 1.062 0.08993| | 26 29 3 37.68 172.21 71.67 0.075 0.241 0.314 2.00 1.066 0.08683| | 27 32 1 55.63 166.90 68.56 0.910 0.606 0.324 3.32 1.071 0.08674| | 28 6 6 46.02 151.80 55.94 0.484 0.875 0.231 2.14 1.061 0.08577| | 29 12 4 133.96 110.12 54.46 0.473 0.365 0.226 2.09 1.067 0.08329| | 30 33 3 28.72 147.00 85.64 0.635 0.491 0.191 1.58 1.065 0.08322| | 31 28 1 136.42 114.21 59.60 0.766 0.016 0.298 1.86 1.068 0.08145| | 32 5 5 55.36 141.38 51.56 0.835 0.518 0.217 2.54 1.070 0.08101| | 33 34 6 24.11 117.02 170.10 0.163 0.659 0.236 1.35 1.054 0.07976| | 34 4 6 131.42 117.57 50.65 0.574 0.508 0.172 1.77 1.068 0.07965| | 35 9 2 130.86 115.85 50.60 0.574 0.508 0.174 2.10 1.071 0.07882| | 36 16 7 61.55 177.54 88.21 0.258 0.401 0.219 2.42 1.075 0.07705| | 37 26 1 126.79 120.25 47.80 0.852 0.099 0.292 1.92 1.070 0.07693| | 38 15 12 55.87 168.27 68.62 0.515 0.121 0.209 2.06 1.070 0.07445| | 39 18 6 107.48 134.75 47.46 0.842 0.427 0.287 1.61 1.072 0.07425| | 40 35 2 88.85 141.30 77.73 0.734 0.741 0.216 0.90 1.074 0.05308| +------------------------------------------------------------------------------+ corrF = 0.3165 TF/sig = 2.18 Final CC = 0.3165 Packing_Coef = 0.9806 Contrast = 5.96 After stick correction: Move closer to origin I_sym_operator : 1 new position(frac): -0.423 0.098 0.307 Nmon RF TF theta phi chi tx ty tz TF/sg wRfac Score 1 19 3 29.30 169.19 82.76 -0.423 0.098 0.307 2.18 0.849 0.316 --- convert "molrep.crd" to "molrep.pdb" --- Time: 9h 29m 32s Elapsed: 0h 2m 39s #CCP4I TERMINATION STATUS 1 #CCP4I TERMINATION TIME 19 Dec 2023 09:29:33 #CCP4I TERMINATION OUTPUT_FILES PROJECT_18_molrep.doc PROJECT PROJECT_18_molrep.xml PROJECT PROJECT_18_rf.molrep_rf PROJECT PROJECT_18_align.pdb PROJECT #CCP4I MESSAGE Task completed successfully ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, 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