==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER GLYCOSIDASE 23-OCT-95 1CIU . COMPND 2 MOLECULE: CYCLODEXTRIN GLYCOSYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOANAEROBACTERIUM . AUTHOR R.M.A.KNEGTEL,B.W.DIJKSTRA . 683 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22942.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 431 63.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 7.0 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 . 55 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 68 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 102 14.9 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 2 2 0 0 0 3 0 1 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 3 1 4 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 2 2 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 72 0, 0.0 544,-0.4 0, 0.0 543,-0.4 0.000 360.0 360.0 360.0-167.8 49.2 6.0 43.1 2 2 A S > - 0 0 43 542,-0.1 3,-2.0 541,-0.1 6,-0.2 -0.871 360.0-123.4-117.9 149.6 51.8 7.5 40.8 3 3 A D T 3 S+ 0 0 2 -2,-0.3 11,-0.2 1,-0.3 8,-0.1 0.671 114.3 53.2 -58.8 -16.8 51.5 9.5 37.6 4 4 A T T 3 S+ 0 0 37 395,-0.1 -1,-0.3 9,-0.1 395,-0.0 0.514 79.6 120.0 -97.6 -7.7 53.6 6.8 35.9 5 5 A A S X S- 0 0 22 -3,-2.0 3,-2.2 1,-0.1 125,-0.0 -0.271 73.5-123.5 -58.9 141.7 51.4 3.9 36.9 6 6 A V T 3 S+ 0 0 28 1,-0.3 -1,-0.1 121,-0.1 -3,-0.0 0.705 110.1 67.4 -59.6 -18.9 49.9 2.0 33.9 7 7 A S T 3 S+ 0 0 92 -5,-0.1 2,-1.7 1,-0.1 -1,-0.3 0.593 71.0 96.7 -78.8 -12.3 46.5 2.7 35.5 8 8 A N X + 0 0 8 -3,-2.2 3,-0.6 -6,-0.2 -1,-0.1 -0.639 46.1 164.8 -80.7 87.8 46.8 6.4 34.8 9 9 A V T 3 + 0 0 15 -2,-1.7 245,-3.3 1,-0.2 -1,-0.2 0.444 65.6 61.9 -86.8 -1.3 44.8 6.3 31.5 10 10 A V T 3 S+ 0 0 16 243,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.485 100.7 56.0-103.8 -2.8 44.3 10.0 31.4 11 11 A N < + 0 0 0 -3,-0.6 -1,-0.2 243,-0.1 3,-0.1 -0.984 44.5 162.3-134.8 122.1 48.0 10.9 31.1 12 12 A Y > + 0 0 0 -2,-0.4 3,-1.5 307,-0.1 5,-0.1 0.197 48.1 106.5-120.9 12.8 50.4 9.7 28.4 13 13 A S T 3 S+ 0 0 0 1,-0.3 -1,-0.1 342,-0.1 -9,-0.1 0.704 82.9 47.8 -66.9 -20.7 53.2 12.3 28.8 14 14 A T T 3 S+ 0 0 1 -11,-0.2 -1,-0.3 -3,-0.1 2,-0.2 0.289 104.4 87.1-100.9 8.1 55.5 9.8 30.5 15 15 A D < - 0 0 2 -3,-1.5 2,-0.4 390,-0.1 56,-0.1 -0.591 63.0-146.2-108.1 169.0 54.8 7.2 27.9 16 16 A V - 0 0 1 -2,-0.2 56,-1.6 54,-0.1 57,-1.3 -0.976 21.5-149.5-133.3 113.5 56.1 6.1 24.5 17 17 A I E -ab 73 357A 0 339,-3.2 341,-2.8 -2,-0.4 2,-0.6 -0.631 1.2-153.1 -86.4 144.4 53.5 4.6 22.2 18 18 A Y E -ab 74 358A 0 55,-2.0 57,-2.0 -2,-0.3 2,-0.5 -0.969 14.8-142.4-118.8 112.3 54.4 2.0 19.6 19 19 A Q E -ab 75 359A 7 339,-2.3 341,-2.5 -2,-0.6 2,-0.5 -0.663 19.9-171.7 -82.0 121.4 52.2 2.1 16.6 20 20 A I E -a 76 0A 2 55,-3.1 2,-1.3 -2,-0.5 57,-0.6 -0.941 26.5-152.1-119.3 128.6 51.3 -1.3 15.1 21 21 A V > - 0 0 7 -2,-0.5 3,-2.4 1,-0.2 4,-0.2 -0.830 28.7-148.3 -92.4 92.5 49.5 -2.1 11.9 22 22 A T G >> S+ 0 0 0 -2,-1.3 3,-1.2 1,-0.3 4,-0.7 0.760 88.8 53.5 -30.8 -50.5 48.2 -5.4 13.4 23 23 A D G 34 S+ 0 0 1 75,-0.4 29,-2.1 1,-0.2 -1,-0.3 0.725 110.5 46.6 -64.9 -25.5 48.2 -7.3 10.1 24 24 A R G <4 S+ 0 0 0 -3,-2.4 354,-2.2 27,-0.1 -1,-0.2 0.143 103.7 63.5-105.5 17.2 51.8 -6.5 9.3 25 25 A F T <4 S- 0 0 4 -3,-1.2 2,-0.3 -4,-0.2 353,-0.2 0.845 109.3 -18.2-103.3 -73.1 53.4 -7.3 12.6 26 26 A V < - 0 0 25 -4,-0.7 27,-2.8 27,-0.2 2,-1.7 -0.945 42.6-143.6-148.7 125.0 53.2 -10.9 13.7 27 27 A D + 0 0 37 -2,-0.3 25,-0.2 25,-0.3 3,-0.1 -0.629 29.3 170.8 -84.6 82.0 50.9 -13.8 12.6 28 28 A G + 0 0 24 -2,-1.7 2,-0.3 1,-0.2 -1,-0.2 0.623 68.1 32.0 -69.1 -15.4 50.6 -15.3 16.1 29 29 A N - 0 0 47 22,-0.4 3,-0.4 -3,-0.1 -1,-0.2 -0.927 54.3-172.3-148.2 120.8 47.9 -17.7 14.9 30 30 A T S > S+ 0 0 106 -2,-0.3 3,-1.0 1,-0.2 -1,-0.1 0.698 82.7 72.8 -83.2 -19.5 47.5 -19.3 11.5 31 31 A S T 3 S+ 0 0 103 1,-0.2 -1,-0.2 81,-0.0 -2,-0.0 0.727 98.3 47.5 -67.9 -21.0 44.1 -20.8 12.3 32 32 A N T 3 S+ 0 0 23 -3,-0.4 -1,-0.2 80,-0.1 -2,-0.2 0.460 84.4 120.3 -98.7 -2.8 42.5 -17.3 12.2 33 33 A N S < S- 0 0 24 -3,-1.0 6,-0.1 -4,-0.1 -3,-0.0 -0.281 70.0-104.5 -61.7 146.4 44.0 -16.2 8.9 34 34 A P - 0 0 6 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.079 34.4-129.3 -64.1 171.0 41.6 -15.4 6.1 35 35 A T > - 0 0 127 5,-0.0 3,-0.8 4,-0.0 2,-0.2 -0.960 58.0 -5.3-129.0 146.1 41.1 -17.8 3.2 36 36 A G G > S- 0 0 51 -2,-0.4 3,-1.7 1,-0.2 0, 0.0 -0.529 125.9 -2.2 80.6-142.8 41.3 -17.4 -0.6 37 37 A D G 3 S+ 0 0 118 1,-0.3 -1,-0.2 -2,-0.2 0, 0.0 0.658 126.1 67.5 -59.9 -18.3 41.7 -14.0 -2.2 38 38 A L G < S+ 0 0 12 -3,-0.8 11,-2.6 10,-0.1 2,-0.3 0.748 98.0 59.4 -75.0 -24.0 41.7 -12.3 1.2 39 39 A Y B < -g 49 0B 52 -3,-1.7 11,-0.2 9,-0.2 -4,-0.0 -0.839 54.4-171.5-113.8 146.6 45.0 -13.9 2.2 40 40 A D > - 0 0 16 9,-2.1 3,-1.6 -2,-0.3 8,-0.1 -0.838 1.4-174.0-134.5 93.8 48.5 -13.8 0.8 41 41 A P T 3 S+ 0 0 85 0, 0.0 -1,-0.1 0, 0.0 9,-0.1 0.641 83.8 59.8 -62.5 -16.2 50.8 -16.3 2.5 42 42 A T T 3 S- 0 0 83 3,-0.0 8,-0.1 0, 0.0 -2,-0.0 0.585 98.3-135.0 -89.5 -11.2 53.8 -14.9 0.6 43 43 A H S < S+ 0 0 66 -3,-1.6 334,-0.2 6,-0.2 3,-0.1 0.839 75.6 108.7 61.0 35.2 53.5 -11.4 1.9 44 44 A T + 0 0 104 1,-0.1 2,-1.5 332,-0.1 -1,-0.1 0.671 53.2 77.3-111.0 -27.7 54.0 -9.9 -1.5 45 45 A S S > S- 0 0 23 1,-0.2 3,-2.4 4,-0.1 -1,-0.1 -0.660 70.8-160.8 -87.3 85.7 50.5 -8.6 -2.3 46 46 A L T 3 S+ 0 0 23 -2,-1.5 -1,-0.2 1,-0.3 4,-0.1 0.462 81.3 51.7 -46.7 -10.2 50.7 -5.4 -0.1 47 47 A K T 3 S+ 0 0 38 45,-0.2 49,-2.1 47,-0.2 51,-0.4 0.319 94.7 81.8-114.2 9.5 46.9 -4.9 0.0 48 48 A K S < S- 0 0 27 -3,-2.4 2,-0.3 47,-0.2 -9,-0.2 -0.583 94.4 -82.3-105.5 170.4 45.8 -8.4 1.1 49 49 A Y B -g 39 0B 2 -11,-2.6 -9,-2.1 -2,-0.2 -6,-0.2 -0.582 34.3-172.1 -74.8 132.2 45.8 -9.8 4.6 50 50 A F - 0 0 0 -2,-0.3 -1,-0.2 -27,-0.2 -23,-0.1 0.618 48.3-106.9 -98.1 -15.9 49.2 -11.1 5.6 51 51 A G + 0 0 3 1,-0.2 -22,-0.4 -19,-0.1 -27,-0.1 0.399 59.9 156.1 109.5 -3.3 48.0 -12.7 8.8 52 52 A G + 0 0 0 -29,-2.1 -25,-0.3 -25,-0.2 2,-0.3 -0.223 20.8 170.7 -55.5 144.4 49.2 -10.4 11.7 53 53 A D >> - 0 0 0 -27,-2.8 4,-1.4 1,-0.1 3,-0.6 -0.952 49.7 -94.1-153.5 172.9 47.1 -10.7 14.8 54 54 A W H 3> S+ 0 0 0 59,-1.8 4,-2.5 -2,-0.3 5,-0.1 0.821 119.8 57.6 -58.1 -34.3 46.6 -9.9 18.5 55 55 A Q H 3> S+ 0 0 59 58,-0.4 4,-2.1 1,-0.2 -1,-0.2 0.879 104.7 52.4 -64.3 -37.3 48.2 -13.2 19.6 56 56 A G H <> S+ 0 0 0 -3,-0.6 4,-1.4 -30,-0.5 -1,-0.2 0.841 108.9 49.1 -67.0 -35.4 51.3 -12.1 17.7 57 57 A I H X S+ 0 0 0 -4,-1.4 4,-0.8 -31,-0.2 3,-0.3 0.923 109.7 52.3 -68.5 -43.8 51.4 -8.8 19.6 58 58 A I H >X S+ 0 0 7 -4,-2.5 4,-2.2 1,-0.2 3,-0.8 0.885 105.8 55.8 -57.0 -40.7 51.0 -10.8 22.8 59 59 A N H 3X S+ 0 0 64 -4,-2.1 4,-1.4 1,-0.2 -1,-0.2 0.868 104.8 51.1 -61.8 -38.8 54.0 -12.9 21.7 60 60 A K H 3<>S+ 0 0 24 -4,-1.4 6,-1.9 -3,-0.3 5,-0.6 0.612 110.6 49.9 -76.0 -12.1 56.2 -9.9 21.4 61 61 A I H X<5S+ 0 0 1 -3,-0.8 3,-0.9 -4,-0.8 6,-0.2 0.871 112.3 45.6 -88.3 -45.6 55.2 -8.7 24.9 62 62 A N H 3<5S+ 0 0 100 -4,-2.2 -2,-0.2 1,-0.2 -3,-0.1 0.710 111.8 52.0 -69.6 -25.4 55.9 -12.0 26.6 63 63 A D T 3<5S- 0 0 96 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.1 0.425 113.7-113.6 -94.1 1.9 59.2 -12.6 24.8 64 64 A G T <>5S+ 0 0 27 -3,-0.9 4,-2.1 -5,-0.1 5,-0.2 0.454 79.9 119.4 85.2 2.5 60.6 -9.1 25.8 65 65 A Y H >>S+ 0 0 0 -6,-1.9 5,-1.7 2,-0.2 4,-0.5 0.935 125.3 46.3 -65.5 -47.1 58.5 -4.5 23.1 67 67 A T H >45S+ 0 0 47 -7,-0.5 3,-2.2 1,-0.2 -2,-0.2 0.952 108.8 54.9 -60.6 -51.6 59.2 -4.3 26.8 68 68 A G H 3<5S+ 0 0 31 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.773 104.0 57.5 -53.7 -28.2 63.0 -4.5 26.3 69 69 A M H 3<5S- 0 0 0 -4,-1.0 -1,-0.3 -3,-0.4 326,-0.3 0.634 118.5-110.7 -79.0 -15.9 62.8 -1.5 24.0 70 70 A G T <<5 + 0 0 19 -3,-2.2 2,-0.3 -4,-0.5 -3,-0.2 0.594 60.7 158.2 95.7 12.8 61.2 0.6 26.7 71 71 A V < + 0 0 5 -5,-1.7 -1,-0.3 1,-0.1 -54,-0.1 -0.538 18.3 178.5 -72.6 130.8 57.7 0.8 25.0 72 72 A T + 0 0 26 -56,-1.6 60,-2.4 -2,-0.3 2,-0.3 0.402 64.8 29.0-113.0 -1.4 55.0 1.7 27.6 73 73 A A E -ac 17 132A 0 -57,-1.3 -55,-2.0 58,-0.3 2,-0.4 -0.987 60.0-152.5-158.2 148.3 52.0 1.7 25.2 74 74 A I E -ac 18 133A 0 58,-2.4 60,-3.6 -2,-0.3 2,-0.6 -0.985 3.5-158.7-127.1 135.7 50.8 0.2 22.0 75 75 A W E -ac 19 134A 5 -57,-2.0 -55,-3.1 -2,-0.4 60,-0.2 -0.957 22.8-172.1-114.0 112.9 48.4 1.7 19.4 76 76 A I E -ac 20 135A 1 58,-2.6 60,-1.5 -2,-0.6 -55,-0.2 -0.629 30.3 -82.1-105.3 165.1 46.8 -1.0 17.2 77 77 A S - 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