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:Fri Aug 15 19:37:43 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 T0457
    --> 320 residues, sequence name: T0457
   Database: T:\CBSU\blastdb\20080108\nr


 -> 73 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 0 100 44 59 7 0 7 0 1
5 dynamic database entries created: 2ENX_A 1K20_A 2EB0_A 1WPP_A 1WPN_A RESULTS secondary structure prediction shows 45.00% helical, 17.81% extended and 37.19% loops/other homologs/domains used: 0 query sequence T0457 all homologs found total number of entries processed: 205 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 1WPN_A c.107.1.1 95.8.8.7 NONE -84.229 0 1 55.31% 18.08% OPTM -463.889 -380.130 1.831 0.537 0.666 0.892 0.941 21.870 -50.3 1.510 32.000 228.5 4.260 46.500 -127.0 -0.450 -3.520 120.2 -0.170 -2.920 -52.0 0.530 11.110 165.9 -0.470 1.470 -34.3 0.420 -1.350 127.2 10.650 17.880 -70.0 -30.000 18.000 -31.0 -30.000 30.000 -143.0 3.250 81.000 208.0 19.780 135.000 -184.0 0.220 23.000 175.0 10.240 39.000 -134.0 5.000 -15.7 -1.224 -13.2 0.000 -9.3e+061 5.000 -15.7 0.279 -0.1 0.28 0.84 2 1K23_D c.107.1.1 95.8.8.7 NONE -84.909 0 1 56.56% 17.68% OPTM -430.482 -279.100 1.829 0.492 0.646 0.714 0.883 16.680 -42.3 0.980 18.500 66.5 2.660 30.500 -140.0 1.250 4.850 47.3 -0.200 -0.890 -53.9 0.720 7.490 94.6 0.140 0.880 -41.3 4.730 8.800 42.8 10.190 14.320 -73.5 -30.000 7.000 -77.0 -30.000 24.000 -152.0 4.670 107.000 62.0 13.160 104.000 -151.0 0.070 10.000 71.0 9.170 36.000 -141.0 5.000 -14.4 -0.924 -12.4 0.000 -9.3e+061 5.000 -13.4 0.505 0.1 0.25 0.64 3 c.107.1.1.1_A c.107.1.1 95.8.8.7 NONE -85.018 0 1 92.81% 13.47% OPTM -986.123 -646.850 3.963 0.523 0.682 0.913 0.943 33.870 -67.9 1.150 18.500 -51.5 5.460 56.000 -159.5 1.140 10.530 -32.4 1.020 -0.730 -73.4 0.810 8.990 8.1 0.280 4.920 -48.1 4.830 5.150 -47.9 17.840 39.410 -112.5 -30.000 41.000 -203.0 -30.000 55.000 -224.0 7.170 151.500 -63.0 16.760 130.000 -177.0 2.580 43.000 -122.0 7.980 57.000 -187.0 5.000 -15.1 0.366 -11.7 0.000 -9.3e+061 5.000 -15.1 0.519 0.2 0.08 0.82 4 1WPP_A c.107.1.1 95.8.8.7 NONE -85.159 0 1 93.13% 15.44% OPTM -806.878 -622.130 4.580 0.494 0.625 0.892 0.927 34.730 -71.2 3.460 97.500 -116.5 6.160 91.000 -188.5 -0.830 -3.970 -15.7 -0.450 -7.900 -66.2 0.340 11.080 14.0 0.980 0.480 -44.1 10.030 41.500 -77.2 21.020 43.950 -119.1 -30.000 45.000 -204.0 -30.000 57.000 -223.0 11.620 240.500 -153.0 28.550 198.000 -244.0 3.740 54.000 -138.0 9.110 58.000 -189.0 5.000 -15.7 -0.314 -13.3 0.000 -9.3e+061 5.000 -15.7 0.041 -1.5 0.12 0.87 5 1K20_A c.107.1.1 95.8.8.7 NONE -85.276 0 1 93.13% 16.11% OPTM -678.089 -717.310 4.032 0.493 0.665 0.902 0.937 36.990 -71.2 2.250 75.500 -83.5 6.440 95.500 -190.5 0.750 0.270 -23.8 0.830 -0.680 -70.8 1.070 7.150 9.7 0.460 0.340 -41.1 6.140 21.250 -55.9 17.770 39.310 -114.8 -30.000 43.000 -203.0 -30.000 56.000 -223.0 9.940 212.000 -126.0 29.460 211.000 -255.0 1.260 43.000 -113.0 5.390 42.000 -165.0 5.000 -16.0 0.073 -12.4 0.000 -9.3e+061 5.000 -16.0 0.041 -1.8 0.14 0.86 RMSD table between hits (RMSDs are shaded according to similarity, up to 10Å )

1

2

3

4

5

1

0.00

2.95

1.00

1.61

1.51

2

2.95

0.00

3.03

3.02

2.86

3

1.00

3.03

0.00

3.04

3.78

4

1.61

3.02

3.04

0.00

2.89

5

1.51

2.86

3.78

2.89

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

100.00

100.00

100.00

100.00

2

100.00

100.00

99.45

98.90

100.00

3

100.00

99.45

100.00

78.45

65.66

4

100.00

98.90

78.45

100.00

100.00

5

100.00

100.00

65.66

100.00

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

100.00

100.00

100.00

2

100.00

100.00

100.00

100.00

100.00

3

100.00

100.00

100.00

100.00

100.00

4

100.00

100.00

100.00

100.00

100.00

5

100.00

100.00

100.00

100.00

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: 40.22% helical, 14.67% extended, 45.11% loops/other (query: 45.00% 17.81% 37.19%)

  SCOP classification:  [Alpha and beta proteins (a/b)]/[DHH phosphoesterases]

 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.
1WPN_A               c.107.1.1     95.8.8.7               NONE   -84.229     0       1  55.31%  18.08%   OPTM     -463.889     -380.130        1.831        0.537        0.666        0.892        0.941     21.870     -50.3     1.510    32.000     228.5     4.260    46.500    -127.0    -0.450    -3.520     120.2    -0.170    -2.920     -52.0     0.530    11.110     165.9    -0.470     1.470     -34.3     0.420    -1.350     127.2    10.650    17.880     -70.0   -30.000    18.000     -31.0   -30.000    30.000    -143.0     3.250    81.000     208.0    19.780   135.000    -184.0     0.220    23.000     175.0    10.240    39.000    -134.0     5.000     -15.7    -1.224     -13.2     0.000 -9.3e+061     5.000     -15.7     0.279      -0.1    0.28  0.84

alignment source: OPTM
 +++ there is a problem with all-atom model, click here for details
            --EEEEE------HHHHHHHHHHHHHHHH----EEEE-------HHH---HHHHHH-   -----      EEEEEE---
Query:   16 ETIIIHRHVRPDPDAYGSQLGLKLYLERKFPEKNIYATGEAEPSLSFIGDLDEIDDS---VYSDA------LVIVCDTAN   86
Sbjct:    2 EKILIFGHQNPDTDTICSAIAYADLKNKLGFNAEPVRLGQVNGETQYA--LDYFKQESPRLVETAANEVNGVILVDHNER   79
            --EEEE------HHHHHHHHHHHHHHHH----EEEEE-----HHHHHH  HHH------EE---------EEEEE-----

            ------HHHH---EEEEEE-----  -----EEEE-----HHHHHHHHHHHHH-------HHHHHHHHHHHHHHHH----
Query:   87 APRIDDQRYLNGQSLIKIDHHPAT--DQYGDVNFVNTEASSTSEIIFDFISHFNDLSIIDEHVARVLYLGIVGDTGRFLF  164
Sbjct:   80 QQSIKD--IEEVQVLEVIDHHRIANFETAEPLYYRAEPVGCTATILNKMYKENN--VKIEKEIAGLMLSAIISDSLLFKS  155
            ------  ----EEEEEEE-------------EEEE-----HHHHHHHHHHH--  ----HHHHHHHHHHHHHHH-----

            ----HHHHHHHHHHHH-- --HHHHHHHH
Query:  165 SNTSPHTMEVASQLLAYP-FNHNAELNKM  192
Sbjct:  156 PTCTDQDVAAAKELAEIAGVDAEEYGLNM  184
            ----HHHHHHHHHHHHHH---HHHHHHHH

177 residues (55.31%) 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: 30.22% helical, 14.67% extended, 55.11% loops/other (query: 45.00% 17.81% 37.19%) SCOP classification: [Alpha and beta proteins (a/b)]/[DHH phosphoesterases] 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. 1K23_D c.107.1.1 95.8.8.7 NONE -84.909 0 1 56.56% 17.68% OPTM -430.482 -279.100 1.829 0.492 0.646 0.714 0.883 16.680 -42.3 0.980 18.500 66.5 2.660 30.500 -140.0 1.250 4.850 47.3 -0.200 -0.890 -53.9 0.720 7.490 94.6 0.140 0.880 -41.3 4.730 8.800 42.8 10.190 14.320 -73.5 -30.000 7.000 -77.0 -30.000 24.000 -152.0 4.670 107.000 62.0 13.160 104.000 -151.0 0.070 10.000 71.0 9.170 36.000 -141.0 5.000 -14.4 -0.924 -12.4 0.000 -9.3e+061 5.000 -13.4 0.505 0.1 0.25 0.64 alignment source: OPTM +++ there is a problem with all-atom model, click here for details --EEEEE------HHHHHHHHHHHHHHHH----EEEE-------HHH---HHHHHH-- ---- EEEEEE Query: 16 ETIIIHRHVRPDPDAYGSQLGLKLYLERKFPEKNIYATGEAEPSLSFIGDLDEIDDSV-----------YSDA-LVIVCD 83 Sbjct: 2 EKILIFGHQNPDTDTICSAIAYADLKNKLGFNAEPVRLGQVN------GETQYALDYFKQESPRLVETAANEVNGVILVD 75 -EEEEE------HHHHHHHHHHHHHHHH---EEEEEE----- HHHHHHHHH------EE---------EEEEE- ------ ---HHHH---EEEEEE----- -----EEEE-----HHHHHHHHHHHHH-------HHHHHHHHHHHHHHHH Query: 84 TANAPR-IDDQRYLNGQSLIKIDHHPAT--DQYGDVNFVNTEASSTSEIIFDFISHFNDLSIIDEHVARVLYLGIVGDTG 160 Sbjct: 76 HNERQQSIKD--IEEVQVLEVIDHHRIANFETAEPLYYRAEPVGCTATILNKYK---ENNVKIEKEIAGLL-SAIISDSL 149 ---------- ----EEEEEEE-------------EEEE-----HHHHHH--- -------HHHHH-- HHHHHHH- --------HHHHHHHHHHHH-- --HHHHHHHH---- Query: 161 RFLFSNTSPHTMEVASQLLAYP-FNHNAELNKMSEKD 196 Sbjct: 150 LFKSPTCTDQDVAAAKELAEIAGVDAEEYGLNLKAGA 186 --------HHHHHHHHHHHHH----HHHHHH------ 181 residues (56.56%) 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: 38.89% helical, 20.59% extended, 40.52% loops/other (query: 45.00% 17.81% 37.19%) SCOP classification: [Alpha and beta proteins (a/b)]/[DHH phosphoesterases] 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. c.107.1.1.1_A c.107.1.1 95.8.8.7 NONE -85.018 0 1 92.81% 13.47% OPTM -986.123 -646.850 3.963 0.523 0.682 0.913 0.943 33.870 -67.9 1.150 18.500 -51.5 5.460 56.000 -159.5 1.140 10.530 -32.4 1.020 -0.730 -73.4 0.810 8.990 8.1 0.280 4.920 -48.1 4.830 5.150 -47.9 17.840 39.410 -112.5 -30.000 41.000 -203.0 -30.000 55.000 -224.0 7.170 151.500 -63.0 16.760 130.000 -177.0 2.580 43.000 -122.0 7.980 57.000 -187.0 5.000 -15.1 0.366 -11.7 0.000 -9.3e+061 5.000 -15.1 0.519 0.2 0.08 0.82 alignment source: OPTM --EEEEE------HHHHHHHHHHHHHHHH----EEEE-------HHH---HHHHHH- ----- EEEEEE--- Query: 16 ETIIIHRHVRPDPDAYGSQLGLKLYLERKFPEKNIYATGEAEPSLSFIGDLDEIDDS---VYSDA------LVIVCDTAN 86 Sbjct: 2 EKILIFGHQNPDTDTICSAIAYADLKNKLGFNAEPVRLGQVNGETQYA--LDYFKQESPRLVETAANEVNGVILVDHNER 79 --EEEE------HHHHHHHHHHHHHHHH----EEEEE-----HHHHHH HHH------EE---------EEEEE----- ------HHHH---EEEEEE----- -----EEEE-----HHHHHHHHHHHHH-------HHHHHHHHHHHHHHHH---- Query: 87 APRIDDQRYLNGQSLIKIDHHPAT--DQYGDVNFVNTEASSTSEIIFDFISHFNDLSIIDEHVARVLYLGIVGDTGRFLF 164 Sbjct: 80 QQSIKD--IEEVQVLEVIDHHRIANFETAEPLYYRAEPVGCTATILNKMYKENN--VKIEKEIAGLMLSAIISDSLLFKS 155 ------ ----EEEEEEE-------------EEEE-----HHHHHHHHHHH-- ----HHHHHHHHHHHHHHH----- ----HHHHHHHHHHHH-- --HHHHHHHH-- --HHHHHHHHHHHHH-EE----EEEEEEEEEEEE------HHHH Query: 165 SNTSPHTMEVASQLLAYP-FNHNAELNKMSE-----KDPKLMPFQGYVLQNFELSDSHEYCQIKITNDVLKQFDIQPNEA 238 Sbjct: 156 PTCTDQDVAAAKELAEIAGVDAEEYGLNMLKAGADLSKKTVEELISLDAKEFTLGS-KKVEIAQVNTVDIEDVKKRQAEL 234 ----HHHHHHHHHHHHHH---HHHHHHHHHHHH-------HHHH----EEEEEE-- EEEEEEEEEE--HHHHH--HHHH HHHHHHHH-----EEEEEEEE-- -EEEEEEE-----HHHHHHH------HHH--EEE-- HHHHHHHHHHHHHHH Query: 239 SQFVNTVADISGLKIWMFGVDEG--DQIRCRIRSKGITINDVANQFGGGGHPNASGVSVYS-WDEFEELAQALRQKL 312 Sbjct: 235 EAVISKVVAEKNLDLFLLVITDILENDSLALAIGNEA--AKVEKAFNVTLEN--NTALLKGVVSRKKQVVPVLTDAM 307 HHHHHHHHHH----EEEEEEEE----EEEEEEE---- HHHHHHH------ -EEEEE----HHHH-HHHHHHHH 297 residues (92.81%) 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: 39.81% helical, 19.09% extended, 41.10% loops/other (query: 45.00% 17.81% 37.19%) SCOP classification: [Alpha and beta proteins (a/b)]/[DHH phosphoesterases] 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. 1WPP_A c.107.1.1 95.8.8.7 NONE -85.159 0 1 93.13% 15.44% OPTM -806.878 -622.130 4.580 0.494 0.625 0.892 0.927 34.730 -71.2 3.460 97.500 -116.5 6.160 91.000 -188.5 -0.830 -3.970 -15.7 -0.450 -7.900 -66.2 0.340 11.080 14.0 0.980 0.480 -44.1 10.030 41.500 -77.2 21.020 43.950 -119.1 -30.000 45.000 -204.0 -30.000 57.000 -223.0 11.620 240.500 -153.0 28.550 198.000 -244.0 3.740 54.000 -138.0 9.110 58.000 -189.0 5.000 -15.7 -0.314 -13.3 0.000 -9.3e+061 5.000 -15.7 0.041 -1.5 0.12 0.87 alignment source: OPTM +++ there is a problem with all-atom model, click here for details --EEEEE------HHHHHHHHHHHHHHHH-- --EEEE-------HHH---HHHHHH- ----- EEEEEE-- Query: 16 ETIIIHRHVRPDPDAYGSQLGLKLYLERKFP-EKNIYATGEAEPSLSFIGDLDEIDDS---VYSDA------LVIVCDTA 85 Sbjct: 2 SKILVFGHQNPDSDAIGSSYAFAYLAREAYGLDTEAVALGEPNEETAFV--LDYFGVAAPRVITSAKAEGAEQVILTDHN 79 --EEEE------HHHHHHHHHHHHHHHHH----EEE-------HHHHHH HHHH-----------------EEEEE--- ---- ---HHHH---EEEEEE----- -----EEEE-----HHHHHHHHHHHHH-------HHHHHHHHHHHHHHHH-- Query: 86 NAPR-IDDQRYLNGQSLIKIDHHPAT--DQYGDVNFVNTEASSTSEIIFDFISHFNDLSIIDEHVARVLYLGIVGDTGRF 162 Sbjct: 80 EFQQSVAD--IAEVEVYGVVDHHRVANFETASPLYMRLEPVGSASSIVYRMFKEHG--VAVPKEIAGLMLSGLISDTLLL 155 -------- ----EEEEEEE-------------EEEE-----HHHHHHHHHHH-- ----HHHHHHHHHHHHHHH--- ------HHHHHHHHHHHH-- --HHHHHHHH----HHHHHHHHHHHHH- EE----EEEEEEEEEEEE------HH Query: 163 LFSNTSPHTMEVASQLLAYP-FNHNAELNKMSEKDPKLMPFQGYVLQNF-----ELSDSHEYCQIKITNDVLKQFDIQPN 236 Sbjct: 156 KSPTTHPTDKVIAPELAELAGVNLEEYGLAMLKAGTNLASKSAEELIDIDAKTFELNG-NNVRVAQVNTVDIAEVLERQA 234 ------HHHHHHHHHHHHHH---HHHHHHHHHHH--------HHHH----EEEEEE-- EEEEEEEEEE--HHHHH--HH HHHHHHHHHH----- EEEEEEEE---EEEEEEE-----HHHHHHH------HHH--EEE-- HHHHHHHHHHHHHHHH Query: 237 EASQFVNTVADISGL--KIWMFGVDEGDQIRCRIRSKGITINDVANQFGGGGHPNASGVSVYS-WDEFEELAQALRQKLL 313 Sbjct: 235 EIEAAIEKAIADNGYSDFVLMITDIINSNSEILAIGS--NMDKVEAAFNFVLEN--NHAFLAGAVSRKKQVVPQLTESFN 310 HHHHHHHHHHHHH---EEEEEEEE----EEEEEEEE- -HHHHHHHH------ -EEEE-----HHHH-HHHHHHHHH 298 residues (93.13%) 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: 39.81% helical, 19.42% extended, 40.78% loops/other (query: 45.00% 17.81% 37.19%) SCOP classification: [Alpha and beta proteins (a/b)]/[DHH phosphoesterases] 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. 1K20_A c.107.1.1 95.8.8.7 NONE -85.276 0 1 93.13% 16.11% OPTM -678.089 -717.310 4.032 0.493 0.665 0.902 0.937 36.990 -71.2 2.250 75.500 -83.5 6.440 95.500 -190.5 0.750 0.270 -23.8 0.830 -0.680 -70.8 1.070 7.150 9.7 0.460 0.340 -41.1 6.140 21.250 -55.9 17.770 39.310 -114.8 -30.000 43.000 -203.0 -30.000 56.000 -223.0 9.940 212.000 -126.0 29.460 211.000 -255.0 1.260 43.000 -113.0 5.390 42.000 -165.0 5.000 -16.0 0.073 -12.4 0.000 -9.3e+061 5.000 -16.0 0.041 -1.8 0.14 0.86 alignment source: OPTM +++ there is a problem with all-atom model, click here for details --EEEEE------HHHHHHHHHHHHHHHH-- --EEEE-------HHH---HHHHHH- ----- EEEEEE-- Query: 16 ETIIIHRHVRPDPDAYGSQLGLKLYLERKFP-EKNIYATGEAEPSLSFIGDLDEIDDS---VYSDA------LVIVCDTA 85 Sbjct: 2 SKILVFGHQNPDSDAIGSSYAFAYLAREAYGLDTEAVALGEPNEETAFV--LDYFGVAAPRVITSAKAEGAEQVILTDHN 79 --EEEE------HHHHHHHHHHHHHHHHHH---EEE-------HHHHHH HHHH-----------------EEEEE--- ---- ---HHHH---EEEEEE----- -----EEEE-----HHHHHHHHHHHHH-------HHHHHHHHHHHHHHHH-- Query: 86 NAPR-IDDQRYLNGQSLIKIDHHPAT--DQYGDVNFVNTEASSTSEIIFDFISHFNDLSIIDEHVARVLYLGIVGDTGRF 162 Sbjct: 80 EFQQSVAD--IAEVEVYGVVDHHRVANFETANPLYMRLEPVGSASSIVYRMFKEHS--VAVSKEIAGLMLSGLISDTLLL 155 -------- ----EEEEEEE-------------EEEE-----HHHHHHHHHHH-- ----HHHHHHHHHHHHHHH--- ------HHHHHHHHHHHH-- --HHHHHHHH----HHHHHHHHHHHHH- EE----EEEEEEEEEEEE--- - Query: 163 LFSNTSPHTMEVASQLLAYP-FNHNAELNKMSEKDPKLMPFQGYVLQNF-----ELSDSHEYCQIKITNDVLKQF----D 232 Sbjct: 156 KSPTTHPTDKAIAPELAELAGVNLEEYGLAMLKAGTNLASKSAEELIDIDAKTFELNG----NNVRVAQVNTVDIAEVLE 231 ------HHHHHHHHHHHHHH---HHHHHHHHHH---------HHHH----EEEEEE-- EEEEEEEEEE--HHHHH- --HHHHHHHHHHHH-----EEEEEEEE--- EEEEEEE-----HHHHHHH------HHH--EEE--HHHHHHHHHHHHHH Query: 233 IQPNEASQFVNTVADISGLKIWMFGVDEGD-QIRCRIRSKGITINDVANQFGGGGHPNASGVSVYSWDEFEELAQALRQK 311 Sbjct: 232 RQAEIEAAIEKAIADNGYSDFVLMITDIINSNSEILAIGS--NMDKVEAAFNFVLENN-HAFLAGAVSRKKQVVPQLTES 308 -HHHHHHHHHHHHHHH---EEEEEEEE----EEEEEEEE- -HHHHHHHH------- EEEEE----HHHH-HHHHHHH HH Query: 312 LL 313 Sbjct: 309 FN 310 HH 298 residues (93.13%) of query sequence aligned
DONE: Sat Aug 16 02:12:13 2008 EST