LOOPP parallel driver v5.0 (06/13/08 15:45 EDT) with LOOPP v3.0 (compiled Jul 11 2008 17:20:20)
     [NEWSABLE]     [HSHFL]     [ENE]     [NEWALICHOICE]

This is HTML output, the other options are plain text, CASP AL and CASP TS formats.

If an error occured during execution it is logged in plain text version only,
there is no need to look for an error if this file ends with 'DONE' statement.

STARTING:Sun Aug 10 11:16:33 2008 EST

INPUT:
   sim_min =  40.0% minimum sequence identity (%)
   sim_max =  80.0% maximum sequence identity (%)
   len_dif =  20.0% maximum length difference (% of query sequence length) 
                    between query and homolog
   nmax    =  1     maximum number of homologous sequences (including query sequence)
   maxout  =  5     maximum number of outputted matches
   strict  =  0     all alignments will be accepted from LOOPP results
                    for homologs; they will be translated to query sequence 
                    alignments using BLAST results
   casp    =  5     maximum number of outputted matches in CASP format
   align   =  'g'   only corresponding global alignments will be reported
   maxdiff =  50.0% only alignments differing no more than  50.0% from the query
                    sequence will be reported, or when reject=0, corresponding local
                    alignments will be reported
   reject  =  1     alignments shorter more than  50.0% from the query sequence
                    will be rejected
   seccut  =  0.00  structures with sec. str. score below seccut will be rejected
    secdb  = 1      type of secondary structure description: 1 - DSSB, 0 - phi/psi map
   tasktb  = 11111111111111111111  type of initial calculations
   pdbcut  =  60.0% pdb sequence identity threshold (%)
  pdbstop  = 0      stop if PDB structure with similarity above pdbcut found
  domains  = 0      query sequence will be decomposed into putative domains if =1
   maxall  = 300      maximum number of models evaluated in the second stage       
   refstr  = 0      if equal to 1 rmsd distances between all hits and a reference structure
                   will be reported
   maxpdb  = 5      number of top PDB hits added to the second stage scoring 
   maxdyn  = 5      number of dynamic domain entries from database added to the second stage scoring 
 beautify  = 0      use pdb beautifier 
rmsdtables  = 1     compute rmsd tables between hits 

   local LOOPP/BLAST database will be used

   input file T0421
    --> 300 residues, sequence name: T0421
   Database: T:\CBSU\blastdb\20080108\nr


 -> 166 homolog sequences with sequence identity from  40.0% to  80.0% satisfying length constraints found
 -> 0 representatives will be used in search (nmax=1 including query sequence)
 Histogram of all homolog sequences found by BLAST (e-value cutoff 0.01, length constr.) by sequence identity:
00%-10% 10%-20% 20%-30% 30%-40% 40%-50% 50%-60% 60%-70% 70%-80% 80%-90% 90%-100%
0 0 0 0 64 94 4 4 1 1
WARNING: 30 non-fatal errors encountered, please check the log file above RESULTS secondary structure prediction shows 42.67% helical, 12.00% extended and 45.33% loops/other homologs/domains used: 0 query sequence T0421 all homologs found total number of entries processed: 300 Amino acid profile calculated versus nr database is here (Amino acid profile BLAST run output is here) Results of BLAST versus pdbaa database using the nr profile are here (Results of BLAST versus pdbaa database with no profile are here) Transitive BLAST output calculted with this profile is here Phase 1 scoring data: input and output Phase 2 scoring data: input and output HITS: table legend no name SCOP SCOP_stat confidence score homolog hits length seq. align ENE TE13 old CGenergy SIFT2 tma1 tma2 |-------OPTM------| |-------SEQ (global)-------| |-------SEQ (local)-------| |-------TRD (global)-------| |-------TRD (local)-------| |-------TRS (global)-------| |-------TRS (local)-------| |-------TSS (global)-------| |-------TSS (local)-------| |-------TSC (global)-------| |-------TSC (local)-------| |-------PSM (global)-------| |-------PSM (local)-------| |-------SRF (global)-------| |-------SRF (local)-------| |-------TBLS------| |-------KMER------| |-------CFTR------| |-------TBSS------| |-------SBLS------| sec. str. (%) ident. src. all-atom all-atom score all-atom all-atom all-atom all-atom r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy r-energy energy r-energy energy r-energy energy r-energy energy r-energy energy pos. comp. 1 2PLR_A not_found 46.46.46.46 NONE -79.709 0 1 65.67% 15.23% OPTM -579.039 -418.090 1.178 0.460 0.455 0.790 0.844 12.600 -42.5 1.270 -15.500 40.5 0.700 2.000 -116.0 1.130 6.530 44.7 2.560 4.650 -40.1 1.490 5.220 84.2 0.300 -0.000 -25.8 11.680 7.060 18.3 14.030 19.710 -70.7 -30.000 11.000 -84.0 -30.000 17.000 -144.0 1.250 -37.000 112.0 2.750 28.000 -76.0 -2.940 3.000 89.0 2.660 -2.000 -87.0 5.000 -3.1 0.078 -18.4 0.000 -9.3e+061 5.000 -3.1 -1.432 -1.3 0.34 0.88 2 2JAQ_A not_found 46.46.46.46 NONE -79.759 0 1 62.33% 10.58% OPTM -465.370 -424.440 0.544 0.457 0.442 0.793 0.793 8.060 -39.5 1.080 1.000 151.5 0.850 8.500 -93.5 -1.790 -2.950 95.3 -0.210 -3.360 -31.1 -0.110 1.560 131.3 0.020 -0.020 -23.4 3.380 9.390 75.5 6.700 6.790 -53.8 -30.000 12.000 -51.0 -30.000 4.000 -122.0 2.750 -14.500 145.0 0.100 3.000 -49.0 -2.920 7.000 135.0 4.420 20.000 -100.0 5.000 -0.8 -0.545 -16.4 0.000 -9.3e+061 5.000 -0.8 0.301 -0.7 0.10 0.70 3 1D2N_A c.37.1.20 190.49.49.3 NONE -80.199 0 1 79.33% 11.19% OPTM -431.222 -350.500 1.331 0.413 0.344 0.796 0.864 15.800 -47.1 -0.620 -43.500 10.5 -1.370 -37.500 -76.0 1.100 4.490 8.4 1.360 1.020 -42.6 0.330 -3.520 43.0 1.560 5.720 -27.1 8.580 1.270 -20.9 13.170 11.460 -78.5 -30.000 2.000 -123.0 -30.000 7.000 -164.0 0.040 -24.000 60.0 0.870 0.000 -54.0 0.380 5.000 -2.0 6.510 38.000 -123.0 5.000 -0.1 -2.527 -19.6 145.000 286.0 5.000 -0.1 0.544 0.5 0.36 0.85 4 1FNN_A c.37.1.20 190.49.49.3 NONE -999.000 0 1 88.00% 13.64% OPTM -748.537 -373.780 1.481 0.367 0.462 0.579 0.817 9.770 -48.4 -0.870 -75.000 80.0 0.990 15.500 -125.5 -0.750 -11.870 165.3 0.230 -1.750 -46.9 -1.220 -10.730 210.1 -0.300 0.320 -26.8 1.510 2.800 86.8 8.410 8.990 -76.7 -30.000 6.000 -147.0 -30.000 10.000 -182.0 -0.530 -79.000 189.0 -0.240 3.000 -50.0 -1.880 -43.000 16.0 4.880 10.000 -134.0 5.000 0.7 -1.861 -18.9 37.000 524.0 5.000 0.7 0.230 1.2 0.37 0.82 5 1DTW_A c.36.1.11 190.9.9.1 NONE -999.000 0 1 99.67% 13.38% OPTM -400.420 -340.260 1.411 0.364 0.325 0.612 0.770 5.250 -48.3 0.620 -7.500 48.0 0.120 -31.000 -101.0 -0.400 3.370 194.6 0.470 -2.480 -42.1 0.200 3.510 231.2 -0.660 -4.350 -25.9 -0.250 -3.210 108.0 11.190 10.660 -81.5 -30.000 8.000 -145.0 -30.000 25.000 -199.0 1.360 -34.000 160.0 0.080 6.000 -60.0 1.330 -35.000 14.0 3.710 0.000 -141.0 5.000 -0.9 -0.844 -18.8 0.000 -9.3e+061 5.000 -0.9 -0.215 0.1 0.76 0.84 RMSD table between hits (RMSDs are shaded according to similarity, up to 10Å )

1

2

3

4

5

1

0.00

5.93

20.09

20.38

16.35

2

5.93

0.00

19.53

20.04

15.81

3

20.09

19.53

0.00

9.25

19.43

4

20.38

20.04

9.25

0.00

19.35

5

16.35

15.81

19.43

19.35

0.00



Similarity table for hits: percentage of chain fitting below 3Å RMSD
(Cells are shaded according to similarity starting at 30%)

1

2

3

4

5

1

100.00

26.46

19.29

20.30

11.17

2

26.46

100.00

14.29

13.23

11.64

3

19.29

14.29

100.00

18.56

8.96

4

20.30

13.23

18.56

100.00

9.09

5

11.17

11.64

8.96

9.09

100.00



Similarity table for hits: percentage of chain fitting below 6Å RMSD
(Cells are shaded according to similarity starting at 50%)

1

2

3

4

5

1

100.00

100.00

36.55

32.49

18.27

2

100.00

100.00

35.45

28.57

17.99

3

36.55

35.45

100.00

71.21

17.91

4

32.49

28.57

71.21

100.00

23.11

5

18.27

17.99

17.91

23.11

100.00





ALIGNMENTS

--> hit 1 [All-atom model (PDB)] [view all-atom model (PDB) with Chime] [PIR alignment file] [PDB file (backbone only)] [view PDB file (backbone only) with Chime] [hit list]


  secondary structure: 48.31% helical, 11.59% extended, 40.10% loops/other (query: 42.67% 12.00% 45.33%)

  SCOP classification: 


 name                SCOP           SCOP_stat         confidence    score homolog  hits  length   seq.   align    ENE             TE13        old        CGenergy      SIFT2        tma1         tma2      |-------OPTM------| |-------SEQ  (global)-------| |-------SEQ   (local)-------| |-------TRD  (global)-------| |-------TRD   (local)-------| |-------TRS  (global)-------| |-------TRS   (local)-------| |-------TSS  (global)-------| |-------TSS   (local)-------| |-------TSC  (global)-------| |-------TSC   (local)-------| |-------PSM  (global)-------| |-------PSM   (local)-------| |-------SRF  (global)-------| |-------SRF   (local)-------| |-------TBLS------| |-------KMER------| |-------CFTR------| |-------TBSS------| |-------SBLS------|  sec. str.
                                                                                          (%)    ident.  src.    all-atom      all-atom      score      all-atom     all-atom     all-atom     all-atom   r-energy    energy    zscore  r-energy    energy    zscore  r-energy    energy    zscore  r-energy    energy    zscore  r-energy    energy    zscore  r-energy    energy    zscore  r-energy    energy    zscore  r-energy    energy    zscore  r-energy    energy    zscore  r-energy    energy    zscore  r-energy    energy    zscore  r-energy    energy    zscore  r-energy    energy    zscore  r-energy    energy    zscore  r-energy    energy  r-energy    energy  r-energy    energy  r-energy    energy  r-energy    energy  r-energy    energy    pos. comp.
2PLR_A               not_found     46.46.46.46            NONE   -79.709     0       1  65.67%  15.23%   OPTM     -579.039     -418.090        1.178        0.460        0.455        0.790        0.844     12.600     -42.5     1.270   -15.500      40.5     0.700     2.000    -116.0     1.130     6.530      44.7     2.560     4.650     -40.1     1.490     5.220      84.2     0.300    -0.000     -25.8    11.680     7.060      18.3    14.030    19.710     -70.7   -30.000    11.000     -84.0   -30.000    17.000    -144.0     1.250   -37.000     112.0     2.750    28.000     -76.0    -2.940     3.000      89.0     2.660    -2.000     -87.0     5.000      -3.1     0.078     -18.4     0.000 -9.3e+061     5.000      -3.1    -1.432      -1.3    0.34  0.88

alignment source: OPTM
 +++ there is a problem with all-atom model, click here for details
            ---EEEEE---------HHHHHHHH--- --EEEEEE----                -HHHHHHHHHHHHHHH-      
Query:   82 GKRVMAVFEGRDAAGKGGAIHATTANMN-PRSARVVALTKP----------------TETERGQWYFQRYVATF------  138
Sbjct:    2 KKGVLIAFEGIDGSGKSSQATLLKDWIELKRDVYLTEWNSSDWIHDIIKEAKKKDLLTPLTFSLIHATDFSDRYERYILP   81
            ---EEEEEE------HHHHHHHHHHHH-----EEEEE-----HHHHHHHHH-------HHHHHHHHHHHHHHHHHH----

            ----EEEEE-------EEEEE------HHHHHHHHHHH      HHHHHHHHH---EEEEEEEE--HHHHHHHHHHHH--
Query:  139 PTAGEFVLFDRSWYNRAGVEPVMGFCTPDQYEQFLKEA------PRFEEMIANEGIHLFKFWINIGREMQLKRFHDRRHD  212
Sbjct:   82 LKSGFIVISDRY-----------------IYTAYARDSVRGVDIDWVKKLYSFAIKPDITFYIRVSPDIALERIKKSKRK  144
            -----EEEEE--                 HHHHHHHHH-----HHHHHHH--------EEEEEE--HHHHHHHHHH----

            ---      --- --HHHHHHHHHHHHHHHHHHHHHHH-------EEEEE---- HHHHHHHHHHHHHH-----
Query:  213 PLK------IWK-LSPMDIAALSKWDDYTGKRDRMLKETHTEHGPWAVIRGNDK-RRSRINVIRHMLTKLDYDG  278
Sbjct:  145 IKPQEAGADIFPGLSP-----EEGFLKYQGLITEVYDKLVKD-ENFIVIDGTKTPKEIQIQIRKFVGELIDNSF  212
            ---------------H     HHHHHHHHHHHHHHHHHH--- ---EEEE----HHHHHHHHHHHHHHHHH---

197 residues (65.67%) of query sequence aligned


--> hit 2 [All-atom model (PDB)] [view all-atom model (PDB) with Chime] [PIR alignment file] [PDB file (backbone only)] [view PDB file (backbone only) with Chime] [hit list] secondary structure: 56.91% helical, 11.17% extended, 31.91% loops/other (query: 42.67% 12.00% 45.33%) SCOP classification: name SCOP SCOP_stat confidence score homolog hits length seq. align ENE TE13 old CGenergy SIFT2 tma1 tma2 |-------OPTM------| |-------SEQ (global)-------| |-------SEQ (local)-------| |-------TRD (global)-------| |-------TRD (local)-------| |-------TRS (global)-------| |-------TRS (local)-------| |-------TSS (global)-------| |-------TSS (local)-------| |-------TSC (global)-------| |-------TSC (local)-------| |-------PSM (global)-------| |-------PSM (local)-------| |-------SRF (global)-------| |-------SRF (local)-------| |-------TBLS------| |-------KMER------| |-------CFTR------| |-------TBSS------| |-------SBLS------| sec. str. (%) ident. src. all-atom all-atom score all-atom all-atom all-atom all-atom r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy r-energy energy r-energy energy r-energy energy r-energy energy r-energy energy pos. comp. 2JAQ_A not_found 46.46.46.46 NONE -79.759 0 1 62.33% 10.58% OPTM -465.370 -424.440 0.544 0.457 0.442 0.793 0.793 8.060 -39.5 1.080 1.000 151.5 0.850 8.500 -93.5 -1.790 -2.950 95.3 -0.210 -3.360 -31.1 -0.110 1.560 131.3 0.020 -0.020 -23.4 3.380 9.390 75.5 6.700 6.790 -53.8 -30.000 12.000 -51.0 -30.000 4.000 -122.0 2.750 -14.500 145.0 0.100 3.000 -49.0 -2.920 7.000 135.0 4.420 20.000 -100.0 5.000 -0.8 -0.545 -16.4 0.000 -9.3e+061 5.000 -0.8 0.301 -0.7 0.10 0.70 alignment source: OPTM +++ there is a problem with all-atom model, click here for details EEEE---------HHHHHHHH-----EEEEEE-----H HHHHHHHHHHHHHH-----EEEEE------- Query: 86 MAVFEGRDAAGKGGAIHATTANMNPRSARVVALTKPTE-----------TERGQWYFQRYVATFPTAGEFVLFDRSWYNR 154 Sbjct: 3 IAIFGTVG-AGKSTISAEISKKLGYEIFKEPVEENPYFEQYYKDLKKTVFKMQIYMLTARSKQLKN----IIFDRT---- 73 EEE----- -HHHHHHHHHHHH--EEE---------HHHH---HHHHHHHHHHHHHHHHHHHH--E EEE--- EEEEE------HHHHHHHHHH HHHHHHHHHH--- EEEEEEEE--HHHHHHHHHHHH----------H Query: 155 AGVEPVMGFCTPDQYEQFLKE--------APRFEEMIANEGI-----HLFKFWINIGREMQLKRFHDRRHDPLKIWKLSP 221 Sbjct: 74 --------LLEDPIFMKVNYDLNNVDQTDYNTYIDFYNNVVLENKLSFDIVIYLRVSTKTAISRIKKRGR--------SE 137 --HHHHHHHHHH-----HHHHHHHHHHHHH----------EEEEEE--HHHHHHHHHHH--H HH HHHHHHHHHHHHHHHHHHHHHH-------EEEEE----HHHHHHHHHHHHHH- Query: 222 MDIAALSKWDDYTGKRDRMLKETHTEHGPWAVIRGNDKRRSRINVIRHMLTKL 274 Sbjct: 138 ELLIGEEYWETLNKNYEEFYKQNVYD-FPFFVVDAELDVKTQIELIMNKLNSI 189 HH--HHHHHHHHHHHHHHHHHH---- -EEEEE----HHHHHHHHHHHHHH-I 187 residues (62.33%) of query sequence aligned
--> hit 3 [All-atom model (PDB)] [view all-atom model (PDB) with Chime] [PIR alignment file] [PDB file (backbone only)] [view PDB file (backbone only) with Chime] [hit list] secondary structure: 46.44% helical, 15.48% extended, 38.08% loops/other (query: 42.67% 12.00% 45.33%) SCOP classification: [Alpha and beta proteins (a/b)]/[P-loop containing nucleoside triphosphate hydrolases] name SCOP SCOP_stat confidence score homolog hits length seq. align ENE TE13 old CGenergy SIFT2 tma1 tma2 |-------OPTM------| |-------SEQ (global)-------| |-------SEQ (local)-------| |-------TRD (global)-------| |-------TRD (local)-------| |-------TRS (global)-------| |-------TRS (local)-------| |-------TSS (global)-------| |-------TSS (local)-------| |-------TSC (global)-------| |-------TSC (local)-------| |-------PSM (global)-------| |-------PSM (local)-------| |-------SRF (global)-------| |-------SRF (local)-------| |-------TBLS------| |-------KMER------| |-------CFTR------| |-------TBSS------| |-------SBLS------| sec. str. (%) ident. src. all-atom all-atom score all-atom all-atom all-atom all-atom r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy r-energy energy r-energy energy r-energy energy r-energy energy r-energy energy pos. comp. 1D2N_A c.37.1.20 190.49.49.3 NONE -80.199 0 1 79.33% 11.19% OPTM -431.222 -350.500 1.331 0.413 0.344 0.796 0.864 15.800 -47.1 -0.620 -43.500 10.5 -1.370 -37.500 -76.0 1.100 4.490 8.4 1.360 1.020 -42.6 0.330 -3.520 43.0 1.560 5.720 -27.1 8.580 1.270 -20.9 13.170 11.460 -78.5 -30.000 2.000 -123.0 -30.000 7.000 -164.0 0.040 -24.000 60.0 0.870 0.000 -54.0 0.380 5.000 -2.0 6.510 38.000 -123.0 5.000 -0.1 -2.527 -19.6 145.000 286.0 5.000 -0.1 0.544 0.5 0.36 0.85 alignment source: OPTM +++ there is a problem with all-atom model, click here for details ------------------------HHHHHHHHHHHHHHHHHHHHHHHH---- EEEEE---------HHHHHHHH---- Query: 33 PDLPKWIDEEAFRSDDYPYKKKLDREEYEETLTKLQIELVKVQFWMQATGKR--VMAVFEGRDAAGKGGAIHATTANMNP 110 Sbjct: 505 EDYASYIMNGIIKWG--------------DPVTRVLDDGELLVQQTKNSDRTPLVSVLLEGPPHSGKTALAAKIAEESNF 570 --------------- HHHHHHHHHHHHHHHHHHH-----EEEEEEE------HHHHHHHHHHHH-- -EEEEEE---- -HHHHHHHHHHHHHHH-----EEEEE-- -----EEEEE------HHHHHHHHHHHHHHHHHH Query: 111 RSARVVALTKP---TETERGQWYFQRYVATFPTAGEFVLFDR----SWYNRAGVEPVMGFCTPDQYEQFLKEAPRFEEMI 183 Sbjct: 571 PFIKICSPDKMIGFSETAKCQAMKKIFDDAYKSQLSCVVVDDIERLLDY-----VPIGPRFS----NLVLQALLVLLKKA 641 -EEEEE---------HHHHHHHHHHHHHHHH---EEEEEE--HHHH--- -------- HHHHHHHHHH---- HH---EEEEEEEE--HHHHHHH HHHHH---------- HHHHHHHHHHHHH HHHHHHHHHH-------EEEEE---- Query: 184 ANEGIHLFKFWINIGREMQLKR-FHDRRHDPLKIWKLS--PMDIAALSKWDDY-TGKRDRMLKETHTEHGPWAVIRGNDK 259 Sbjct: 642 PPQGRKLLIIGTTSRKDVLQEMEMLNAFSTTIHVPNIATGEQLLEALELLGNFKDKERTTIAQQVKGK----KVWIG--- 714 -----EEEEEEEE--HHHHHH--------EEEE---EEEHHHHHHHHHHH----HHHHHHHHHHH--- EEEE- HHHHHHHHHHHHHH---------------HHHHHH--HHHH Query: 260 RRSRINVIRHMLTKLDYDGKDEAAIGEVDEKILGSGPGFLR 300 Sbjct: 715 ---IKKLLMLIEMSLQMD----------PEYRVRKFLALLR 742 HHHHHHHHHHH---- ---HHHHHHHHHH 238 residues (79.33%) of query sequence aligned
--> hit 4 [All-atom model (PDB)] [view all-atom model (PDB) with Chime] [PIR alignment file] [PDB file (backbone only)] [view PDB file (backbone only) with Chime] [hit list] secondary structure: 49.14% helical, 9.28% extended, 41.58% loops/other (query: 42.67% 12.00% 45.33%) SCOP classification: [Alpha and beta proteins (a/b)]/[P-loop containing nucleoside triphosphate hydrolases] name SCOP SCOP_stat confidence score homolog hits length seq. align ENE TE13 old CGenergy SIFT2 tma1 tma2 |-------OPTM------| |-------SEQ (global)-------| |-------SEQ (local)-------| |-------TRD (global)-------| |-------TRD (local)-------| |-------TRS (global)-------| |-------TRS (local)-------| |-------TSS (global)-------| |-------TSS (local)-------| |-------TSC (global)-------| |-------TSC (local)-------| |-------PSM (global)-------| |-------PSM (local)-------| |-------SRF (global)-------| |-------SRF (local)-------| |-------TBLS------| |-------KMER------| |-------CFTR------| |-------TBSS------| |-------SBLS------| sec. str. (%) ident. src. all-atom all-atom score all-atom all-atom all-atom all-atom r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy r-energy energy r-energy energy r-energy energy r-energy energy r-energy energy pos. comp. 1FNN_A c.37.1.20 190.49.49.3 NONE -999.000 0 1 88.00% 13.64% OPTM -748.537 -373.780 1.481 0.367 0.462 0.579 0.817 9.770 -48.4 -0.870 -75.000 80.0 0.990 15.500 -125.5 -0.750 -11.870 165.3 0.230 -1.750 -46.9 -1.220 -10.730 210.1 -0.300 0.320 -26.8 1.510 2.800 86.8 8.410 8.990 -76.7 -30.000 6.000 -147.0 -30.000 10.000 -182.0 -0.530 -79.000 189.0 -0.240 3.000 -50.0 -1.880 -43.000 16.0 4.880 10.000 -134.0 5.000 0.7 -1.861 -18.9 37.000 524.0 5.000 0.7 0.230 1.2 0.37 0.82 alignment source: OPTM +++ there is a problem with all-atom model, click here for details --------------------HHHHHHHHHHHHHHHHHHHHHHHH-- --EEEEE---------HHHHHHHH--- --EEE Query: 37 KWIDEEAFRSDDYPYKKKLDREEYEETLTKLQIELVKVQFWMQATG-KRVMAVFEGRDAAGKGGAIHATTANMN-PRSAR 114 Sbjct: 1 AIVVDDSVFSPSYVPKRLPHREQQLQQLDIL------LGNWLRNPGHHYPRATLLGRPGTGKTVTLRKLWELYKDKTTAR 74 ---------------------HHHHHHHHHH HHHHHH-------EEEEE------HHHHHHHHHHHH------E EEE-- ---HHHHHHHHHHHHHHH-----EEEEE-------EEEEE------HHHH Query: 115 VVALT-------------------------KPTETERGQWYFQRYVATFPTAGEFVLFDRSWYNRAGVEPVMGFCTPDQY 169 Sbjct: 75 FVYINGFIYRNFTAIIGEIARSLNIPFPRRGLSRDEFLALLVEHLRER--DLYMFLVLDDAFN-----------LAPDIL 141 EEEEE------HHHHHHHHHHH-----------HHHHHHHHHHHHHH- ---EEEEEE---- --HHHH HHHHHHHHHHHHHHHH---EEEEEEEE--HHHHH HHHHHHH------- ---HHHHHH HHHHHHH HHH Query: 170 EQFLKEAPRFEEMIANEGIHLFKFWINIGREMQL---KRFHDRRHDPLKIW-KLSPMDIAA--LSKWDDY-------TGK 236 Sbjct: 142 STFIRLGQEADKLGA---FRIALVIVGHNDAVLNNLDPSTRGIMGKYVIRFSPYTKDQIFDILLDRAKAGLAEGSYSEDI 218 HHHHHH---HHHH-- --EEEEEEE---HHHH---HHHHHHH---EEE-----HHHHHHHHHHHHHHH-------HHH HHHHHHH- ------EEEEE----HHHHHHHHHHHHHH---------- -----HHHHHH--HHH Query: 237 RDRMLKET------HTEHGPWAVIRGNDKRRSRINVIRHMLTKLDYDGKDEAA-----------IGEVDEKILGSGPGFL 299 Sbjct: 219 LQMIADITGAQTPLDTNRG---------DARLAIDILYRSAYAAQQNGRKHIAPEDVRKSSKEVLFGISEEVLIGLPLHE 289 HHHHHHHH----------- -HHHHHHHHHHHHHHHHH-------HHHHHHHHHHH-----HHHHHH--HHH H Query: 300 R 300 Sbjct: 290 K 290 H 264 residues (88.00%) of query sequence aligned
--> hit 5 [All-atom model (PDB)] [view all-atom model (PDB) with Chime] [PIR alignment file] [PDB file (backbone only)] [view PDB file (backbone only) with Chime] [hit list] secondary structure: 36.00% helical, 10.46% extended, 53.54% loops/other (query: 42.67% 12.00% 45.33%) SCOP classification: [Alpha and beta proteins (a/b)]/[Thiamin diphosphate-binding fold (THDP-binding)] name SCOP SCOP_stat confidence score homolog hits length seq. align ENE TE13 old CGenergy SIFT2 tma1 tma2 |-------OPTM------| |-------SEQ (global)-------| |-------SEQ (local)-------| |-------TRD (global)-------| |-------TRD (local)-------| |-------TRS (global)-------| |-------TRS (local)-------| |-------TSS (global)-------| |-------TSS (local)-------| |-------TSC (global)-------| |-------TSC (local)-------| |-------PSM (global)-------| |-------PSM (local)-------| |-------SRF (global)-------| |-------SRF (local)-------| |-------TBLS------| |-------KMER------| |-------CFTR------| |-------TBSS------| |-------SBLS------| sec. str. (%) ident. src. all-atom all-atom score all-atom all-atom all-atom all-atom r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy zscore r-energy energy r-energy energy r-energy energy r-energy energy r-energy energy r-energy energy pos. comp. 1DTW_A c.36.1.11 190.9.9.1 NONE -999.000 0 1 99.67% 13.38% OPTM -400.420 -340.260 1.411 0.364 0.325 0.612 0.770 5.250 -48.3 0.620 -7.500 48.0 0.120 -31.000 -101.0 -0.400 3.370 194.6 0.470 -2.480 -42.1 0.200 3.510 231.2 -0.660 -4.350 -25.9 -0.250 -3.210 108.0 11.190 10.660 -81.5 -30.000 8.000 -145.0 -30.000 25.000 -199.0 1.360 -34.000 160.0 0.080 6.000 -60.0 1.330 -35.000 14.0 3.710 0.000 -141.0 5.000 -0.9 -0.844 -18.8 0.000 -9.3e+061 5.000 -0.9 -0.215 0.1 0.76 0.84 alignment source: OPTM +++ there is a problem with all-atom model, click here for details ------HH---------E--------E----------------------------HHHHHHHHHHHHH HHHHHHHHHH Query: 2 ALDEAPAEARPGSRAVELEIDGRSRIFDIDDPDLPKWIDEEAFRSDDYPYKKKLDREEYEETLTKLQI--ELVKVQFWMQ 79 Sbjct: 8 QFPGASAEFIDKLEFIQPNVISGIPIYRVMDRQG------QIINPSEDPH---LPKEKVLKLYKSMTLLNTMDRILYESQ 78 ---------------------------------- ---------- -HHHHHHHHHHHHHHHHHHHHHHHHH- H----EEEEE---------HHHHHHHH-----EEEEEE-----HHHHH HHHHHHHHHH---- -EEEEE----- Query: 80 ATGKRVMAVFEGRDAAGKGGAIHATTANMNPRSARVVALTKPTETERG-----QWYFQRYVATFPTA--GEFVLFDRSWY 152 Sbjct: 79 RQGR-----ISFYMTNYGEEGTHVGSAAALDNTDLVFGQYREAGVLMYRDYPLELFMAQCYGNISDLGKGRQMPVHYGCK 153 ---- ---------HHHHHHHHH------EEE-----HHHHHH----HHHHHHHHH-------------------- --EEEEE------HHHHHHHHHHHHHHHHHHHH---EEEEEEEE-- HHHHHHHHHHHH-- -- Query: 153 NRAGVEPVMGFCTPDQYEQFLKEAPRFEEMIANEGIHLFKFWINIG-REMQLKRFHDRRHD-----------------PL 214 Sbjct: 154 ERHFVTISSPLAT--QIPQAVGAAYAAKRANANR-VVICYFGEGAASEGDAHAGFNFAATLECPIIFFCRNNGYAISTPT 230 --EE--------H HHHHHHHHHHHHHH----- EEEEEE------HHHHHHHHHHHH----EEEEEEE--EE--EE-- - -----H HHHHHHHHHHHHHHHHHHHHHH-------EEEEE-- --HHHHHH Query: 215 K-------IWKLSP-----------MDIAALSKWDDYTGKRDRMLKETHTEHGPWAVIRGN-----------DKRRSRIN 265 Sbjct: 231 SEQYRGDGIAARGPGYGIMSIRVDGNDV--FAVYNATKEARRRAVAENQ---PFLIEAMTYRIGHHSTSDDSSAYRHPIS 305 -----------------EEEEEE---HH HHHHHHHHHHHHHHHH--- EEEEEE------------------HHHH HHHHHHHH---------------HHHHHH--HHHH Query: 266 VIRHMLTKLDYDGKDEAAIGEVDEKILGSGPGFLR 300 Sbjct: 306 RLRHYLLSQ----------GWWDEEQEKAWRKQSR 330 HHHHHH--- ---HHHHHHHHHHHHH 299 residues (99.67%) of query sequence aligned
DONE: Sun Aug 10 20:09:48 2008 EST