==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 21-JUN-04 1WL7 . COMPND 2 MOLECULE: ARABINANASE-TS; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS THERMODENITRIFICANS; . AUTHOR A.YAMAGUCHI,T.TADA,T.NAKANIWA,T.KITATANI . 312 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13228.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 195 62.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 1.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 116 37.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 34 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 5 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 5 2 2 3 2 2 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 3 0 4 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 2 A V > 0 0 89 0, 0.0 3,-1.6 0, 0.0 274,-0.0 0.000 360.0 360.0 360.0 148.7 0.2 4.2 38.7 2 3 A H T 3 + 0 0 113 1,-0.3 87,-0.0 2,-0.1 86,-0.0 0.771 360.0 46.4 -54.3 -31.7 -2.1 3.4 35.8 3 4 A F T 3 S+ 0 0 10 1,-0.2 86,-2.3 85,-0.1 -1,-0.3 0.539 120.7 37.7 -90.9 -6.3 0.7 2.4 33.4 4 5 A H S < S- 0 0 14 -3,-1.6 271,-0.3 84,-0.2 -1,-0.2 -0.501 85.3-177.2-136.3 60.9 2.5 0.2 35.9 5 6 A P + 0 0 55 0, 0.0 26,-0.5 0, 0.0 -3,-0.1 -0.431 20.8 162.7 -69.1 131.7 -0.4 -1.4 37.8 6 7 A F - 0 0 9 1,-0.3 270,-0.1 269,-0.2 26,-0.1 0.294 36.6-142.6-127.0 5.0 0.4 -3.7 40.7 7 8 A G - 0 0 53 1,-0.1 2,-1.0 24,-0.1 -1,-0.3 -0.332 57.8 -21.0 69.0-148.8 -3.0 -3.8 42.4 8 9 A N S S+ 0 0 171 268,-0.1 2,-0.4 2,-0.1 -1,-0.1 -0.750 84.5 139.9-102.4 87.9 -3.4 -3.9 46.1 9 10 A V - 0 0 37 -2,-1.0 2,-1.1 270,-0.1 270,-0.2 -0.993 47.6-142.0-131.1 134.4 -0.1 -5.1 47.5 10 11 A N >> - 0 0 78 -2,-0.4 3,-1.5 1,-0.2 4,-1.1 -0.803 17.7-172.1 -96.1 93.6 1.8 -3.9 50.5 11 12 A F T 34 S+ 0 0 0 -2,-1.1 3,-0.3 265,-0.3 -1,-0.2 0.835 82.9 59.6 -53.4 -37.0 5.4 -4.2 49.2 12 13 A Y T 34 S+ 0 0 66 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.751 103.6 54.1 -65.6 -24.1 6.8 -3.4 52.7 13 14 A E T <4 S+ 0 0 153 -3,-1.5 -1,-0.2 2,-0.1 -2,-0.2 0.789 90.1 83.1 -83.5 -32.6 5.0 -6.5 54.0 14 15 A M S < S- 0 0 44 -4,-1.1 2,-0.8 -3,-0.3 -5,-0.0 -0.415 81.2-116.3 -79.3 153.8 6.3 -9.2 51.7 15 16 A D - 0 0 116 -2,-0.1 2,-1.1 1,-0.1 -1,-0.1 -0.790 21.4-161.3 -89.3 108.8 9.6 -11.0 52.2 16 17 A W + 0 0 26 -2,-0.8 2,-1.3 -5,-0.1 283,-0.3 -0.283 40.4 137.7 -88.4 51.3 11.8 -10.2 49.2 17 18 A S - 0 0 59 -2,-1.1 -2,-0.1 283,-0.0 -1,-0.1 -0.758 48.8-148.0 -94.5 86.7 14.2 -13.1 49.7 18 19 A L + 0 0 29 -2,-1.3 2,-0.3 281,-0.2 37,-0.2 -0.245 21.5 178.8 -62.6 144.2 14.4 -14.0 46.0 19 20 A K E +a 55 0A 127 35,-2.1 37,-3.1 2,-0.1 2,-0.3 -0.941 37.8 31.8-140.4 158.8 14.9 -17.6 44.9 20 21 A G E S+a 56 0A 59 -2,-0.3 2,-1.3 35,-0.2 37,-0.2 -0.730 107.6 6.8 101.8-147.3 15.1 -19.4 41.5 21 22 A D + 0 0 70 35,-2.6 -2,-0.1 -2,-0.3 36,-0.0 -0.676 68.7 157.4 -80.0 97.7 16.5 -18.2 38.2 22 23 A L + 0 0 32 -2,-1.3 275,-2.7 -4,-0.1 2,-0.5 0.369 21.7 124.3-106.6 3.7 17.9 -14.9 39.3 23 24 A W B +B 296 0B 108 273,-0.2 2,-0.3 -3,-0.1 273,-0.3 -0.541 40.2 145.1 -66.4 116.8 20.5 -14.2 36.5 24 25 A A - 0 0 0 271,-1.0 2,-0.3 -2,-0.5 262,-0.2 -0.995 33.3-168.4-155.5 153.4 19.4 -10.8 35.2 25 26 A H S S+ 0 0 19 -2,-0.3 16,-2.5 16,-0.3 59,-0.2 -0.977 75.1 0.2-147.6 127.6 20.8 -7.5 33.9 26 27 A D S S- 0 0 12 -2,-0.3 -1,-0.1 243,-0.3 15,-0.1 0.962 88.0-169.2 59.3 60.1 18.9 -4.2 33.3 27 28 A P - 0 0 0 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.303 24.1-179.9 -84.9 162.1 15.5 -5.4 34.6 28 29 A V E -E 39 0C 5 11,-1.3 11,-1.9 -2,-0.1 2,-0.3 -0.942 17.0-144.3-148.2 156.5 11.9 -4.1 34.6 29 30 A I E +E 38 0C 1 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.957 15.6 178.8-133.2 150.9 8.8 -5.7 36.0 30 31 A A E -E 37 0C 12 7,-2.1 7,-3.0 -2,-0.3 2,-0.4 -0.970 14.2-149.5-143.0 151.9 5.1 -5.9 35.1 31 32 A K E +E 36 0C 42 -26,-0.5 2,-0.4 -2,-0.3 5,-0.2 -0.995 13.0 178.3-129.8 133.6 2.2 -7.7 36.9 32 33 A E E > -E 35 0C 53 3,-2.4 3,-2.0 -2,-0.4 2,-0.2 -0.985 67.3 -35.5-134.7 120.9 -0.9 -9.2 35.2 33 34 A G T 3 S- 0 0 67 -2,-0.4 0, 0.0 1,-0.3 0, 0.0 -0.505 123.9 -31.5 65.5-129.2 -3.5 -11.0 37.3 34 35 A S T 3 S+ 0 0 89 -2,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.365 119.3 95.9-103.4 3.3 -1.5 -12.8 40.0 35 36 A R E < -E 32 0C 45 -3,-2.0 -3,-2.4 17,-0.1 2,-0.3 -0.750 59.7-149.5 -99.5 145.4 1.6 -13.4 37.9 36 37 A W E -EF 31 50C 12 14,-2.8 14,-2.0 -2,-0.3 2,-0.4 -0.842 9.5-160.0-110.9 147.3 4.7 -11.2 37.8 37 38 A Y E -EF 30 49C 3 -7,-3.0 -7,-2.1 -2,-0.3 2,-0.4 -0.992 7.0-165.0-134.1 132.1 7.0 -10.7 34.8 38 39 A V E -EF 29 48C 0 10,-2.2 10,-2.4 -2,-0.4 2,-0.4 -0.943 6.2-169.3-113.2 132.7 10.6 -9.5 34.5 39 40 A F E +EF 28 47C 2 -11,-1.9 -11,-1.3 -2,-0.4 2,-0.3 -0.968 21.4 155.1-118.4 137.6 12.0 -8.5 31.2 40 41 A H E - F 0 46C 2 6,-2.1 6,-1.9 -2,-0.4 -14,-0.2 -0.947 44.8 -57.5-154.6 175.2 15.8 -7.9 30.9 41 42 A T S S+ 0 0 17 -16,-2.5 -16,-0.3 -2,-0.3 2,-0.3 -0.283 79.9 88.3 -58.4 138.2 18.9 -7.8 28.7 42 43 A G E > S-H 82 0D 8 40,-2.1 40,-2.3 38,-0.1 3,-2.0 -0.907 82.2 -20.7 155.4-179.1 19.6 -11.0 26.8 43 44 A S E 3 S-H 81 0D 23 1,-0.3 38,-0.3 38,-0.3 19,-0.2 -0.319 130.4 -15.6 -58.2 122.4 18.9 -12.8 23.6 44 45 A G T 3 S- 0 0 1 36,-3.0 19,-2.0 17,-0.1 18,-1.1 0.641 131.0 -57.4 57.2 18.1 15.7 -11.4 22.1 45 46 A I < - 0 0 0 -3,-2.0 17,-1.9 37,-0.3 -4,-0.2 0.771 69.0-117.0 75.6 110.2 14.9 -9.8 25.5 46 47 A Q E -FG 40 61C 49 -6,-1.9 -6,-2.1 36,-0.2 2,-0.4 -0.463 26.5-156.4 -78.1 148.4 14.8 -12.4 28.2 47 48 A I E -FG 39 60C 3 13,-2.5 12,-2.9 -8,-0.2 13,-1.3 -0.980 10.4-176.6-128.6 139.4 11.6 -13.0 30.2 48 49 A K E -FG 38 58C 3 -10,-2.4 -10,-2.2 -2,-0.4 2,-0.3 -0.921 8.7-161.2-128.1 154.4 11.2 -14.4 33.7 49 50 A T E -FG 37 57C 9 8,-2.5 8,-2.0 -2,-0.3 2,-0.3 -0.958 6.4-173.0-137.9 156.2 7.9 -15.1 35.5 50 51 A S E -F 36 0C 0 -14,-2.0 -14,-2.8 -2,-0.3 6,-0.1 -0.996 25.9-147.3-149.7 147.1 6.8 -15.7 39.1 51 52 A E S S+ 0 0 133 4,-0.5 -1,-0.1 -2,-0.3 5,-0.1 0.677 106.0 15.7 -85.0 -20.5 3.6 -16.7 40.9 52 53 A D S S- 0 0 63 3,-0.4 -1,-0.1 -16,-0.1 4,-0.1 0.411 102.3-109.3-133.6 -2.2 4.4 -14.6 43.9 53 54 A G S S+ 0 0 0 2,-0.3 3,-0.1 -17,-0.1 -35,-0.1 0.384 107.8 69.8 85.9 -4.0 7.2 -12.1 42.9 54 55 A V S S+ 0 0 18 1,-0.2 -35,-2.1 -36,-0.1 2,-0.7 0.778 87.1 55.7-110.1 -48.1 9.7 -13.9 45.0 55 56 A H E S-a 19 0A 104 -37,-0.2 -4,-0.5 -35,-0.0 -3,-0.4 -0.828 76.8-166.0 -94.2 113.5 10.4 -17.3 43.4 56 57 A W E -a 20 0A 5 -37,-3.1 -35,-2.6 -2,-0.7 2,-0.3 -0.762 14.0-179.7-108.2 148.6 11.5 -16.7 39.8 57 58 A E E -G 49 0C 99 -8,-2.0 -8,-2.5 -2,-0.3 -37,-0.0 -1.000 35.7-100.6-143.9 144.1 11.8 -18.9 36.7 58 59 A N E +G 48 0C 88 -2,-0.3 -10,-0.3 -10,-0.2 3,-0.1 -0.308 33.4 177.6 -59.9 142.6 13.0 -18.4 33.1 59 60 A M E - 0 0 53 -12,-2.9 2,-0.4 1,-0.3 -11,-0.2 0.509 43.1-105.2-124.1 -14.3 10.1 -18.1 30.7 60 61 A G E -G 47 0C 33 -13,-1.3 -13,-2.5 0, 0.0 -1,-0.3 -0.977 43.1 -62.1 131.4-141.1 11.8 -17.4 27.4 61 62 A R E -G 46 0C 106 -2,-0.4 -15,-0.2 -15,-0.3 -16,-0.2 -0.965 24.0-123.8-150.1 164.3 12.2 -14.4 25.2 62 63 A V S S+ 0 0 13 -17,-1.9 65,-0.2 -18,-1.1 -17,-0.2 0.914 95.9 37.9 -76.2 -47.1 10.3 -11.8 23.2 63 64 A F - 0 0 15 -19,-2.0 -1,-0.2 -18,-0.2 3,-0.1 -0.923 59.9-154.7-114.3 132.3 12.0 -12.2 19.8 64 65 A P S S+ 0 0 95 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.791 87.9 1.7 -70.0 -27.4 13.1 -15.6 18.3 65 66 A S S S- 0 0 74 -21,-0.1 3,-0.1 -3,-0.1 15,-0.0 -0.950 99.0 -70.9-152.0 167.4 15.6 -13.6 16.3 66 67 A L - 0 0 29 -2,-0.3 5,-0.1 1,-0.1 15,-0.1 -0.476 62.1-106.3 -64.8 120.5 16.8 -10.1 15.8 67 68 A P >> - 0 0 10 0, 0.0 3,-1.4 0, 0.0 4,-0.5 -0.239 28.7-122.2 -51.5 134.0 14.1 -8.2 14.0 68 69 A D T >4 S+ 0 0 126 1,-0.3 3,-1.5 2,-0.2 4,-0.4 0.850 105.5 58.0 -45.2 -52.1 15.1 -7.6 10.4 69 70 A W T >> S+ 0 0 48 1,-0.3 3,-1.4 2,-0.2 4,-0.7 0.773 92.3 70.9 -55.4 -29.1 14.9 -3.8 10.3 70 71 A C H X> S+ 0 0 1 -3,-1.4 4,-2.4 1,-0.3 3,-0.9 0.836 86.0 66.7 -57.9 -34.5 17.4 -3.5 13.2 71 72 A K H << S+ 0 0 96 -3,-1.5 -1,-0.3 -4,-0.5 -2,-0.2 0.763 93.7 58.5 -60.9 -24.9 20.2 -4.6 11.0 72 73 A Q H <4 S+ 0 0 165 -3,-1.4 -1,-0.3 -4,-0.4 -2,-0.2 0.842 111.8 41.2 -73.8 -31.4 19.9 -1.4 8.9 73 74 A Y H << S+ 0 0 80 -3,-0.9 -2,-0.2 -4,-0.7 -1,-0.2 0.883 128.9 26.1 -82.5 -40.9 20.5 0.7 12.0 74 75 A V >< + 0 0 2 -4,-2.4 3,-1.4 1,-0.1 -1,-0.2 -0.648 65.6 169.4-126.3 74.6 23.3 -1.4 13.6 75 76 A P T 3 S+ 0 0 92 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.794 77.4 59.4 -53.1 -34.1 25.1 -3.3 10.8 76 77 A E T 3 S+ 0 0 147 -3,-0.1 2,-0.3 2,-0.0 -5,-0.1 0.731 75.6 112.4 -70.0 -25.3 27.9 -4.3 13.1 77 78 A K < + 0 0 16 -3,-1.4 25,-0.1 1,-0.2 -3,-0.1 -0.322 35.2 167.2 -53.1 110.9 25.5 -6.2 15.4 78 79 A D + 0 0 147 -2,-0.3 2,-0.3 0, 0.0 -1,-0.2 0.260 54.7 54.1-115.7 12.4 26.3 -9.8 15.0 79 80 A E S S- 0 0 68 2,-0.1 0, 0.0 0, 0.0 0, 0.0 -0.889 79.1-119.6-136.5 169.1 24.4 -11.4 17.9 80 81 A D + 0 0 44 -2,-0.3 -36,-3.0 -16,-0.1 2,-0.6 0.199 62.1 128.8-100.1 19.5 20.8 -11.3 19.1 81 82 A H E -H 43 0D 91 -38,-0.3 20,-0.4 -37,-0.1 2,-0.3 -0.635 37.3-167.6 -80.5 116.6 21.1 -9.8 22.6 82 83 A L E -H 42 0D 1 -40,-2.3 -40,-2.1 -2,-0.6 2,-0.3 -0.776 14.9-138.9 -99.9 146.1 18.8 -6.8 23.1 83 84 A W E -I 99 0E 45 16,-2.3 16,-2.6 -2,-0.3 63,-0.2 -0.733 52.3 -3.7-115.9 163.1 19.3 -4.5 26.1 84 85 A A E - 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