Dear Kay,
Thank you for your responses.
Please find the window10 and Centos7 logfiles in the attachment.
Your Best,
Zhihong xin
From: Kay Diederichs <[email protected]>
Date: 2023-12-19 02:35:50
To: [email protected]
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 <[email protected]> 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
>>
>>
>>
>>
>>
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>>
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#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
########################################################################
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#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
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