==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER GLYCOSIDASE 11-FEB-98 1A47 . COMPND 2 MOLECULE: CYCLODEXTRIN GLYCOSYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOANAEROBACTERIUM . AUTHOR J.C.M.UITDEHAAG,K.H.KALK,H.J.ROZEBOOM,B.W.DIJKSTRA . 683 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22840.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 435 63.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 45 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 119 17.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.9 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 . 1 0.1 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 . 61 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 71 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 100 14.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.2 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 3 1 0 0 0 3 0 2 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 3 2 3 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 PARALLEL BRIDGES PER LADDER . 7 2 5 4 2 3 0 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 . 4 2 3 1 1 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 1 A A 0 0 73 0, 0.0 2,-0.3 0, 0.0 543,-0.2 0.000 360.0 360.0 360.0 153.2 49.2 6.0 42.8 2 2 A S > - 0 0 43 1,-0.1 3,-2.3 541,-0.1 5,-0.2 -0.714 360.0-115.1-106.5 158.3 51.7 7.9 40.7 3 3 A D T 3 S+ 0 0 1 1,-0.3 11,-0.2 -2,-0.3 8,-0.1 0.782 117.9 59.2 -57.5 -28.7 51.3 9.7 37.4 4 4 A T T 3 S+ 0 0 41 395,-0.1 -1,-0.3 9,-0.1 395,-0.0 0.536 81.6 125.9 -78.1 -7.8 53.6 7.1 35.8 5 5 A A X - 0 0 18 -3,-2.3 3,-2.1 1,-0.2 125,-0.0 -0.207 67.7-135.5 -55.6 139.0 51.1 4.5 36.9 6 6 A V T 3 S+ 0 0 33 1,-0.3 -1,-0.2 121,-0.1 -3,-0.1 0.675 110.6 63.2 -66.8 -15.7 49.8 2.2 34.1 7 7 A S T 3 S+ 0 0 92 -5,-0.2 2,-1.4 1,-0.1 -1,-0.3 0.445 78.0 93.6 -85.7 -4.8 46.5 2.9 35.8 8 8 A N X + 0 0 8 -3,-2.1 3,-0.7 1,-0.2 -1,-0.1 -0.674 44.7 159.8 -92.8 79.9 46.9 6.5 34.9 9 9 A V T 3 + 0 0 12 -2,-1.4 245,-3.0 1,-0.2 -1,-0.2 0.504 65.6 62.9 -79.3 -8.3 45.0 6.4 31.6 10 10 A V T 3 S+ 0 0 16 243,-0.2 2,-0.4 -3,-0.1 -1,-0.2 0.560 100.0 55.9 -96.0 -8.3 44.4 10.2 31.6 11 11 A N < + 0 0 0 -3,-0.7 -1,-0.1 -8,-0.1 243,-0.1 -0.982 43.8 162.0-129.6 134.3 48.1 11.2 31.4 12 12 A Y > + 0 0 0 -2,-0.4 3,-2.1 307,-0.2 -1,-0.1 0.332 46.3 107.9-130.4 2.9 50.6 10.1 28.7 13 13 A S T 3 S+ 0 0 0 1,-0.3 -9,-0.1 342,-0.1 -1,-0.0 0.773 87.0 43.9 -53.7 -31.6 53.4 12.7 29.1 14 14 A T T 3 S+ 0 0 3 -11,-0.2 -1,-0.3 341,-0.1 2,-0.1 0.382 104.4 88.6 -95.4 0.9 55.7 10.2 30.7 15 15 A D < - 0 0 1 -3,-2.1 2,-0.4 383,-0.1 -3,-0.1 -0.451 61.7-145.1 -98.7 173.4 54.9 7.4 28.2 16 16 A V - 0 0 1 -2,-0.1 57,-1.7 339,-0.1 56,-1.5 -0.965 17.9-147.7-139.7 114.1 56.1 6.3 24.9 17 17 A I E -ab 73 357A 0 339,-2.8 341,-2.9 -2,-0.4 2,-0.6 -0.659 2.2-155.3 -87.8 139.8 53.7 4.9 22.4 18 18 A Y E -ab 74 358A 0 55,-2.4 57,-1.4 -2,-0.3 2,-0.5 -0.911 16.2-143.8-115.9 100.4 54.6 2.1 19.9 19 19 A Q E -ab 75 359A 7 339,-1.8 341,-2.7 -2,-0.6 2,-0.4 -0.519 20.5-171.2 -71.0 118.3 52.4 2.3 16.8 20 20 A I - 0 0 1 55,-2.6 2,-1.0 -2,-0.5 57,-0.3 -0.911 25.4-150.4-114.7 136.0 51.6 -1.1 15.5 21 21 A V > - 0 0 8 -2,-0.4 3,-3.1 1,-0.2 4,-0.3 -0.786 25.0-149.0-101.4 83.1 49.8 -2.0 12.3 22 22 A T G >> S+ 0 0 0 -2,-1.0 3,-1.2 1,-0.3 4,-0.6 0.631 89.3 49.4 -18.5 -57.2 48.3 -5.3 13.6 23 23 A D G 34 S+ 0 0 1 75,-0.5 29,-1.7 1,-0.2 -1,-0.3 0.766 113.6 46.0 -63.9 -30.2 48.3 -7.2 10.3 24 24 A R G <4 S+ 0 0 0 -3,-3.1 354,-1.8 27,-0.1 -1,-0.2 0.180 103.6 66.6-100.7 14.7 51.9 -6.4 9.5 25 25 A F T <4 S- 0 0 3 -3,-1.2 2,-0.3 -4,-0.3 353,-0.3 0.868 107.1 -22.0 -97.0 -78.0 53.4 -7.2 13.0 26 26 A V < - 0 0 24 -4,-0.6 27,-2.2 27,-0.2 2,-1.6 -0.955 42.2-141.7-148.2 124.7 53.3 -10.8 14.0 27 27 A D + 0 0 41 -2,-0.3 25,-0.2 25,-0.3 3,-0.2 -0.645 30.7 167.3 -83.4 84.7 51.2 -13.7 13.0 28 28 A G + 0 0 25 -2,-1.6 2,-0.3 1,-0.2 -1,-0.2 0.582 69.6 31.8 -75.9 -12.3 50.8 -15.3 16.5 29 29 A N > - 0 0 51 22,-0.4 3,-0.5 -3,-0.1 -1,-0.2 -0.874 54.9-175.6-152.2 112.9 48.0 -17.6 15.3 30 30 A T G > S+ 0 0 100 -2,-0.3 3,-1.6 1,-0.2 -1,-0.1 0.738 80.7 73.4 -78.7 -24.5 47.7 -19.0 11.8 31 31 A S G 3 S+ 0 0 100 1,-0.3 -1,-0.2 0, 0.0 -2,-0.0 0.742 97.2 50.3 -61.8 -24.2 44.4 -20.7 12.5 32 32 A N G < S+ 0 0 25 -3,-0.5 -1,-0.3 19,-0.1 -2,-0.2 0.436 85.9 120.3 -94.2 -1.0 42.7 -17.2 12.5 33 33 A N < - 0 0 21 -3,-1.6 6,-0.1 1,-0.1 -3,-0.1 -0.245 67.9-104.7 -63.2 151.8 44.2 -16.3 9.1 34 34 A P - 0 0 5 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.256 31.3-133.9 -73.9 164.3 42.0 -15.4 6.2 35 35 A T > - 0 0 128 4,-0.1 3,-0.9 5,-0.0 2,-0.1 -0.849 56.9 -2.1-121.6 156.0 41.4 -17.7 3.2 36 36 A G G > S- 0 0 53 -2,-0.3 3,-0.9 1,-0.2 0, 0.0 -0.387 125.8 -5.9 71.3-144.9 41.4 -17.2 -0.5 37 37 A D G 3 S+ 0 0 115 1,-0.2 -1,-0.2 -2,-0.1 12,-0.1 0.837 128.6 65.9 -51.6 -39.5 41.9 -13.8 -2.1 38 38 A L G < S+ 0 0 10 -3,-0.9 11,-2.5 46,-0.1 -1,-0.2 0.863 97.1 61.4 -51.1 -46.7 41.9 -12.2 1.4 39 39 A Y B < -g 49 0B 51 -3,-0.9 11,-0.2 9,-0.2 -4,-0.1 -0.528 54.4-173.4 -91.3 154.8 45.1 -13.9 2.5 40 40 A D > - 0 0 13 9,-1.5 3,-1.1 -2,-0.2 8,-0.1 -0.686 3.0-176.8-148.2 87.4 48.7 -13.8 1.2 41 41 A P T 3 S+ 0 0 86 0, 0.0 -1,-0.1 0, 0.0 9,-0.0 0.772 84.2 58.9 -53.9 -32.8 51.1 -16.2 2.8 42 42 A T T 3 S- 0 0 89 1,-0.0 8,-0.1 3,-0.0 -2,-0.0 0.806 95.9-138.7 -70.7 -32.1 54.0 -14.9 0.8 43 43 A H S < S+ 0 0 65 -3,-1.1 334,-0.2 6,-0.2 3,-0.1 0.819 72.2 110.3 75.5 30.8 53.6 -11.3 2.0 44 44 A T + 0 0 105 1,-0.1 2,-1.4 332,-0.1 6,-0.0 0.729 53.1 78.8-103.8 -33.4 54.2 -9.9 -1.4 45 45 A S > - 0 0 25 1,-0.2 3,-2.0 4,-0.1 -1,-0.1 -0.671 68.7-162.4 -81.8 92.5 50.8 -8.5 -2.2 46 46 A L T 3 S+ 0 0 27 -2,-1.4 -1,-0.2 1,-0.3 4,-0.1 0.540 82.1 54.1 -54.3 -15.5 51.0 -5.3 -0.1 47 47 A K T 3 S+ 0 0 42 47,-0.2 49,-2.3 45,-0.2 51,-0.3 0.217 96.1 83.2-108.0 15.6 47.2 -4.8 -0.0 48 48 A K S < S- 0 0 27 -3,-2.0 2,-0.2 47,-0.2 -9,-0.2 -0.720 90.2 -81.6-114.9 166.0 46.2 -8.2 1.3 49 49 A Y B -g 39 0B 0 -11,-2.5 -9,-1.5 -2,-0.2 -6,-0.2 -0.450 34.2-174.7 -66.8 132.4 46.0 -9.8 4.7 50 50 A F - 0 0 1 -2,-0.2 -1,-0.1 -11,-0.2 -23,-0.1 0.692 48.2-104.5-100.2 -23.6 49.3 -11.0 6.0 51 51 A G + 0 0 1 1,-0.3 -22,-0.4 -19,-0.1 -23,-0.2 0.389 59.9 158.0 115.1 -0.2 48.1 -12.7 9.2 52 52 A G + 0 0 0 -29,-1.7 2,-0.3 -25,-0.2 -25,-0.3 -0.319 19.2 171.4 -57.8 133.3 49.2 -10.2 11.9 53 53 A D >> - 0 0 0 -27,-2.2 4,-1.1 -31,-0.1 3,-0.8 -0.898 49.8-100.1-143.2 170.4 47.1 -10.7 15.0 54 54 A W H 3> S+ 0 0 0 59,-1.9 4,-2.2 -2,-0.3 5,-0.1 0.805 119.1 60.0 -59.2 -32.6 46.6 -9.8 18.7 55 55 A Q H 3> S+ 0 0 59 58,-0.5 4,-1.7 1,-0.2 -1,-0.3 0.854 100.0 56.2 -64.8 -33.9 48.3 -13.0 19.7 56 56 A G H <> S+ 0 0 0 -3,-0.8 4,-1.5 -30,-0.5 -1,-0.2 0.857 107.7 48.1 -65.2 -36.4 51.4 -11.9 17.8 57 57 A I H X S+ 0 0 0 -4,-1.1 4,-1.3 2,-0.2 -2,-0.2 0.916 107.2 55.7 -68.6 -44.1 51.5 -8.7 19.9 58 58 A I H X S+ 0 0 6 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.849 106.4 52.4 -55.7 -37.0 51.0 -10.7 23.1 59 59 A N H X S+ 0 0 59 -4,-1.7 4,-2.1 1,-0.2 -1,-0.2 0.903 105.7 52.1 -67.1 -43.2 54.1 -12.7 22.1 60 60 A K H <>S+ 0 0 21 -4,-1.5 6,-1.4 2,-0.2 5,-0.7 0.706 112.5 48.2 -66.8 -20.6 56.2 -9.6 21.6 61 61 A I H ><5S+ 0 0 1 -4,-1.3 3,-0.9 2,-0.2 6,-0.2 0.921 113.2 44.1 -81.7 -51.7 55.2 -8.5 25.1 62 62 A N H 3<5S+ 0 0 100 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.735 111.2 55.7 -64.9 -27.6 55.9 -11.8 26.8 63 63 A D T 3<5S- 0 0 95 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.591 111.4-117.0 -85.2 -10.4 59.2 -12.2 25.0 64 64 A G T <>5S+ 0 0 29 -3,-0.9 4,-2.2 -4,-0.2 5,-0.2 0.443 77.4 122.4 91.9 1.7 60.6 -8.8 26.2 65 65 A Y H >>>S+ 0 0 0 -6,-1.4 5,-1.4 1,-0.2 3,-1.4 0.952 122.2 50.6 -63.0 -52.5 58.8 -4.2 23.4 67 67 A T H >45S+ 0 0 52 -7,-0.4 3,-1.2 1,-0.3 -1,-0.2 0.898 106.1 55.7 -53.4 -45.5 59.4 -3.9 27.1 68 68 A G H 3<5S+ 0 0 32 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.727 103.1 58.2 -61.0 -22.2 63.1 -4.1 26.6 69 69 A M H <<5S- 0 0 0 -3,-1.4 326,-0.3 -4,-0.7 -1,-0.3 0.722 117.1-112.2 -80.2 -24.0 62.8 -1.1 24.3 70 70 A G T <<5 + 0 0 21 -3,-1.2 2,-0.3 -4,-0.9 -3,-0.2 0.540 60.5 157.1 100.7 11.3 61.2 1.0 27.0 71 71 A V < + 0 0 5 -5,-1.4 -1,-0.3 1,-0.1 -54,-0.1 -0.535 19.6 179.8 -72.1 127.3 57.8 1.2 25.3 72 72 A T + 0 0 20 -56,-1.5 60,-2.5 -2,-0.3 2,-0.3 0.477 64.7 29.7-106.7 -6.6 55.0 2.0 27.8 73 73 A A E -ac 17 132A 0 -57,-1.7 -55,-2.4 58,-0.3 2,-0.4 -0.994 61.0-150.8-154.9 148.6 52.1 2.0 25.5 74 74 A I E -ac 18 133A 0 58,-2.6 60,-3.4 -2,-0.3 2,-0.6 -0.972 4.2-156.0-126.1 136.2 50.9 0.4 22.2 75 75 A W E -ac 19 134A 5 -57,-1.4 -55,-2.6 -2,-0.4 60,-0.2 -0.916 21.1-172.3-114.1 103.4 48.6 1.8 19.6 76 76 A I E - 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