==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 24-AUG-96 2CEL . COMPND 2 MOLECULE: 1,4-BETA-D-GLUCAN CELLOBIOHYDROLASE I; . SOURCE 2 ORGANISM_SCIENTIFIC: HYPOCREA JECORINA; . AUTHOR C.DIVNE,J.STAHLBERG,T.A.JONES . 868 2 20 20 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32168.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 546 62.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 22 2.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 248 28.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 14 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 60 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 90 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 72 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 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 4 2 0 4 0 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 6 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 . 10 8 8 10 6 4 4 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 . 12 2 2 0 0 0 0 0 0 0 0 0 0 0 0 2 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 X 0 0 2 0, 0.0 161,-2.4 0, 0.0 162,-1.3 0.000 360.0 360.0 360.0 155.4 37.3 60.6 39.2 2 2 A S E -a 72 0A 30 69,-1.5 71,-2.6 66,-0.4 2,-0.4 -0.456 360.0-107.7-102.5-179.5 39.5 63.3 37.7 3 3 A A E -a 73 0A 38 69,-0.3 2,-0.3 -2,-0.2 71,-0.2 -0.914 25.8-162.8-115.7 141.0 39.2 67.0 38.4 4 4 A a - 0 0 15 69,-3.0 71,-0.2 -2,-0.4 3,-0.2 -0.766 12.6-147.7-114.7 164.1 37.9 69.7 36.0 5 5 A T + 0 0 117 -2,-0.3 3,-0.1 69,-0.1 69,-0.1 0.008 59.2 117.2-125.7 32.7 38.4 73.4 36.1 6 6 A L S S+ 0 0 106 1,-0.2 2,-0.4 2,-0.0 -1,-0.1 0.811 92.6 32.8 -65.0 -27.7 35.3 75.0 34.6 7 7 A Q S S- 0 0 81 -3,-0.2 68,-1.1 70,-0.0 -1,-0.2 -0.999 98.3-118.4-130.6 125.6 34.8 76.5 38.1 8 8 A S - 0 0 95 -2,-0.4 2,-0.7 67,-0.1 68,-0.1 -0.346 18.7-135.0 -66.2 145.8 37.9 77.4 40.2 9 9 A E + 0 0 17 66,-0.2 2,-0.5 68,-0.1 68,-0.1 -0.892 30.4 168.1-107.0 104.9 38.5 75.6 43.5 10 10 A T - 0 0 102 -2,-0.7 68,-0.3 66,-0.5 -2,-0.0 -0.950 26.6-142.0-120.7 110.3 39.5 78.0 46.3 11 11 A H - 0 0 13 -2,-0.5 22,-0.2 1,-0.1 -2,-0.0 -0.547 22.1-119.0 -73.9 124.0 39.4 76.6 49.8 12 12 A P - 0 0 17 0, 0.0 20,-2.1 0, 0.0 -1,-0.1 -0.444 35.6-116.4 -63.0 130.9 38.1 79.1 52.4 13 13 A P E -D 31 0B 83 0, 0.0 18,-0.3 0, 0.0 2,-0.3 -0.364 33.5-178.3 -70.2 151.7 40.9 79.7 55.0 14 14 A L E -D 30 0B 2 16,-2.1 16,-2.3 72,-0.1 2,-0.2 -0.923 12.0-152.5-153.3 120.4 40.5 78.7 58.7 15 15 A T E +D 29 0B 24 73,-1.8 406,-0.4 -2,-0.3 2,-0.3 -0.627 18.5 171.8 -93.2 153.7 43.0 79.2 61.5 16 16 A W E -D 28 0B 9 12,-1.9 12,-3.6 -2,-0.2 2,-0.4 -0.925 28.6-107.2-149.0 170.7 43.2 77.0 64.5 17 17 A Q E -De 27 422B 11 404,-2.8 406,-2.1 -2,-0.3 2,-0.5 -0.881 14.7-162.3-113.8 138.4 45.6 76.6 67.5 18 18 A K E -De 26 423B 107 8,-2.6 8,-2.8 -2,-0.4 2,-0.2 -0.983 20.9-164.7-114.3 120.2 48.1 73.9 68.3 19 19 A b E -D 25 0B 5 404,-3.1 2,-0.3 -2,-0.5 6,-0.3 -0.689 4.4-147.7-106.3 159.9 49.1 73.9 72.0 20 20 A S > - 0 0 49 4,-2.5 3,-1.9 -2,-0.2 4,-0.2 -0.832 30.1-111.2-124.5 163.9 52.0 72.3 73.8 21 21 A S T 3 S+ 0 0 112 1,-0.3 -1,-0.1 -2,-0.3 403,-0.0 0.747 111.8 72.7 -62.8 -23.1 52.6 70.8 77.3 22 22 A G T 3 S- 0 0 69 2,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.513 119.1-104.7 -70.0 -8.5 54.9 73.8 77.9 23 23 A G S < S+ 0 0 26 -3,-1.9 2,-0.3 1,-0.3 -2,-0.1 0.575 82.2 110.9 97.9 10.9 51.9 76.0 78.2 24 24 A T - 0 0 88 -4,-0.2 -4,-2.5 407,-0.1 2,-0.4 -0.855 46.7-156.2-119.6 152.9 51.9 77.9 74.9 25 25 A b E -D 19 0B 6 407,-0.8 2,-0.4 -2,-0.3 -6,-0.3 -0.985 8.6-158.5-125.9 138.9 49.6 77.7 71.9 26 26 A T E -D 18 0B 76 -8,-2.8 -8,-2.6 -2,-0.4 2,-0.2 -0.957 22.5-112.7-122.4 139.9 50.5 78.7 68.3 27 27 A Q E -D 17 0B 103 407,-1.0 2,-0.3 -2,-0.4 -10,-0.2 -0.444 29.6-164.2 -70.9 133.8 48.2 79.7 65.5 28 28 A Q E -D 16 0B 59 -12,-3.6 -12,-1.9 -2,-0.2 2,-0.6 -0.874 11.2-139.4-115.3 148.4 48.1 77.3 62.5 29 29 A T E +D 15 0B 103 -2,-0.3 -14,-0.2 -14,-0.2 2,-0.2 -0.957 36.9 144.8-115.9 118.6 46.7 78.2 59.1 30 30 A G E -D 14 0B 9 -16,-2.3 -16,-2.1 -2,-0.6 2,-0.3 -0.475 29.5-142.4-126.3-157.9 44.5 75.7 57.3 31 31 A S E -DF 13 111B 13 80,-0.7 80,-3.3 -18,-0.3 2,-0.4 -0.945 15.7-114.2-162.5 170.0 41.5 75.8 55.0 32 32 A V E - F 0 110B 0 -20,-2.1 2,-0.4 -2,-0.3 78,-0.2 -0.921 17.5-162.5-121.4 149.2 38.3 73.7 54.4 33 33 A V E - F 0 109B 0 76,-1.8 76,-2.1 -2,-0.4 2,-0.2 -0.980 20.3-124.1-128.8 139.7 37.2 71.6 51.5 34 34 A I E - F 0 108B 0 -2,-0.4 74,-0.2 74,-0.2 5,-0.1 -0.589 37.3 -96.1 -84.8 144.2 33.7 70.4 50.7 35 35 A D > - 0 0 3 72,-2.6 3,-1.6 -2,-0.2 4,-0.3 -0.216 30.1-117.1 -57.4 145.2 32.9 66.7 50.1 36 36 A A G > S+ 0 0 9 132,-2.2 3,-1.5 1,-0.3 38,-0.1 0.752 107.7 70.2 -54.2 -32.8 32.9 65.4 46.6 37 37 A N G 3 S+ 0 0 24 1,-0.3 -1,-0.3 131,-0.3 4,-0.1 0.741 96.3 53.0 -59.9 -26.4 29.2 64.4 46.8 38 38 A W G < S+ 0 0 61 -3,-1.6 -1,-0.3 69,-0.1 -2,-0.2 0.552 94.8 98.3 -85.6 -10.0 28.2 68.0 46.8 39 39 A R S < S- 0 0 7 -3,-1.5 2,-0.4 -4,-0.3 36,-0.1 -0.367 83.6-100.7 -84.1 160.2 30.1 68.8 43.7 40 40 A W - 0 0 63 35,-0.3 34,-1.6 34,-0.1 2,-0.5 -0.625 37.2-160.6 -75.4 124.3 29.1 69.2 40.0 41 41 A T E +B 73 0A 4 -2,-0.4 9,-2.5 10,-0.3 10,-1.1 -0.968 25.5 148.9-113.7 116.8 30.1 65.9 38.3 42 42 A H E -BC 72 49A 2 30,-1.8 30,-2.5 -2,-0.5 7,-0.2 -0.829 49.9 -65.9-139.6 176.6 30.3 66.2 34.5 43 43 A A E > -B 71 0A 1 5,-2.6 3,-0.8 -2,-0.2 28,-0.2 -0.365 40.2-128.8 -65.3 143.4 32.1 64.8 31.4 44 44 A T T 3 S+ 0 0 67 26,-1.9 -1,-0.1 1,-0.2 27,-0.1 0.839 109.1 40.2 -62.8 -31.5 35.8 65.6 31.2 45 45 A N T 3 S+ 0 0 141 25,-0.3 2,-0.3 3,-0.1 -1,-0.2 0.380 124.9 17.4 -99.6 1.0 35.4 67.0 27.7 46 46 A S S < S- 0 0 46 -3,-0.8 -4,-0.0 2,-0.2 0, 0.0 -0.920 78.2-100.3-156.7-178.4 32.0 68.8 28.1 47 47 A S S S+ 0 0 79 -2,-0.3 2,-0.3 -5,-0.1 -3,-0.1 0.313 72.6 130.1 -93.3 6.1 29.5 70.3 30.5 48 48 A T - 0 0 81 1,-0.1 -5,-2.6 -6,-0.1 -2,-0.2 -0.463 62.8-118.2 -66.0 124.7 27.2 67.3 30.2 49 49 A N B -C 42 0A 51 -2,-0.3 -7,-0.3 -7,-0.2 11,-0.2 -0.390 19.7-164.9 -67.9 134.8 26.3 66.0 33.7 50 50 A c S S+ 0 0 1 -9,-2.5 7,-2.6 1,-0.3 2,-0.4 0.685 86.9 29.7 -86.9 -24.3 27.4 62.5 34.7 51 51 A Y E S+T 56 0C 17 -10,-1.1 2,-0.3 5,-0.2 -10,-0.3 -0.999 70.5 172.9-137.5 133.4 24.9 62.7 37.6 52 52 A D E > -T 55 0C 104 3,-2.6 3,-1.9 -2,-0.4 2,-0.7 -0.977 62.5 -27.6-145.5 130.4 21.7 64.6 37.7 53 53 A G T 3 S- 0 0 31 -2,-0.3 3,-0.0 1,-0.2 -2,-0.0 -0.571 125.7 -34.3 67.7-110.3 18.9 64.7 40.3 54 54 A N T 3 S+ 0 0 33 -2,-0.7 2,-0.3 2,-0.1 -1,-0.2 0.063 122.4 78.5-132.7 26.3 19.3 61.2 41.7 55 55 A T E < -T 52 0C 70 -3,-1.9 -3,-2.6 139,-0.1 2,-0.2 -0.966 68.6-125.9-137.9 151.0 20.3 59.2 38.7 56 56 A W E -T 51 0C 24 -2,-0.3 2,-0.6 -5,-0.2 -5,-0.2 -0.586 36.3 -97.6 -92.4 155.8 23.5 58.7 36.6 57 57 A S > - 0 0 27 -7,-2.6 4,-2.5 -2,-0.2 -1,-0.1 -0.620 30.7-152.8 -72.4 116.7 23.9 59.2 32.9 58 58 A S T 4 S+ 0 0 100 -2,-0.6 -1,-0.2 1,-0.2 -8,-0.0 0.693 92.5 46.5 -67.0 -19.6 23.5 55.7 31.4 59 59 A T T 4 S+ 0 0 119 2,-0.1 -1,-0.2 1,-0.1 -9,-0.1 0.884 119.8 35.8 -88.5 -45.4 25.7 56.5 28.4 60 60 A L T 4 S+ 0 0 32 1,-0.2 10,-0.3 -11,-0.2 -2,-0.2 0.782 129.3 36.9 -77.2 -27.2 28.6 58.2 30.3 61 61 A d < + 0 0 2 -4,-2.5 -1,-0.2 1,-0.1 -2,-0.1 -0.484 60.8 143.7-128.6 66.0 28.3 55.9 33.3 62 62 A P S S+ 0 0 74 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.741 81.5 1.4 -72.3 -24.5 27.4 52.3 32.1 63 63 A D S > S- 0 0 51 -3,-0.2 4,-2.1 127,-0.1 5,-0.2 -0.945 85.2 -92.7-154.5 169.3 29.6 50.9 34.9 64 64 A N H > S+ 0 0 5 -2,-0.3 123,-1.9 1,-0.2 4,-1.6 0.855 118.8 43.0 -57.4 -43.1 31.8 52.0 37.8 65 65 A E H > S+ 0 0 102 2,-0.2 4,-2.1 121,-0.2 -1,-0.2 0.934 114.6 47.0 -71.8 -48.8 35.1 52.1 35.9 66 66 A T H > S+ 0 0 48 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.886 111.8 53.0 -60.2 -40.9 33.9 53.7 32.6 67 67 A d H X S+ 0 0 0 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.931 108.5 49.0 -61.2 -46.4 32.1 56.3 34.7 68 68 A A H < S+ 0 0 5 -4,-1.6 -66,-0.4 1,-0.2 -1,-0.2 0.878 112.9 48.1 -62.6 -37.1 35.2 57.2 36.6 69 69 A K H < S+ 0 0 123 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.833 117.2 41.2 -73.5 -31.7 37.2 57.5 33.4 70 70 A N H < S+ 0 0 60 -4,-2.1 -26,-1.9 -10,-0.3 2,-0.3 0.674 109.6 70.0 -88.9 -18.6 34.6 59.7 31.7 71 71 A c E < - B 0 43A 0 -4,-2.0 -69,-1.5 -28,-0.2 2,-0.3 -0.767 52.7-176.8-112.5 152.1 33.7 61.9 34.6 72 72 A a E -aB 2 42A 0 -30,-2.5 -30,-1.8 -2,-0.3 2,-0.3 -0.937 24.3-123.3-137.4 157.4 35.4 64.6 36.7 73 73 A L E -aB 3 41A 0 -71,-2.6 -69,-3.0 -2,-0.3 2,-0.2 -0.751 30.4-152.3 -98.0 147.4 34.5 66.7 39.8 74 74 A D - 0 0 0 -34,-1.6 -34,-0.1 -2,-0.3 -69,-0.1 -0.639 23.8 -76.3-117.5 174.5 34.6 70.5 39.5 75 75 A G - 0 0 1 -68,-1.1 2,-0.4 -71,-0.2 -35,-0.3 -0.162 40.3-130.1 -65.7 164.6 35.2 73.5 41.7 76 76 A A - 0 0 6 -68,-0.1 2,-1.3 -37,-0.1 -66,-0.5 -0.942 7.4-141.5-125.3 136.3 32.8 74.9 44.3 77 77 A A >> - 0 0 43 -2,-0.4 4,-2.3 1,-0.2 5,-1.1 -0.787 27.8-166.3 -91.5 88.7 31.6 78.4 45.0 78 78 A Y H >5S+ 0 0 12 -2,-1.3 6,-2.3 -68,-0.3 4,-0.7 0.868 75.8 32.3 -45.2 -54.6 31.6 78.0 48.8 79 79 A A H >5S+ 0 0 57 4,-0.3 4,-1.5 3,-0.2 -1,-0.2 0.981 124.2 39.2 -73.3 -57.4 29.6 81.1 49.8 80 80 A S H 45S+ 0 0 80 1,-0.2 -2,-0.2 2,-0.2 -1,-0.1 0.828 129.6 26.9 -65.5 -36.5 27.1 81.5 46.9 81 81 A T H <5S+ 0 0 28 -4,-2.3 -3,-0.2 3,-0.1 16,-0.2 0.849 135.0 24.7 -96.3 -37.6 26.3 77.9 46.3 82 82 A Y H < -G 90 0B 93 3,-2.3 3,-2.0 -2,-0.3 2,-0.4 -0.773 64.9 -53.5-156.8 102.6 36.3 84.5 59.2 88 88 A G T 3 S- 0 0 50 1,-0.3 -73,-1.8 -2,-0.2 -1,-0.1 -0.473 126.9 -10.9 66.0-116.2 39.6 84.1 61.1 89 89 A N T 3 S+ 0 0 62 -2,-0.4 331,-0.7 -75,-0.2 332,-0.4 0.242 119.4 97.8 -99.5 13.9 39.1 81.1 63.4 90 90 A S E < -GH 87 419B 28 -3,-2.0 -3,-2.3 329,-0.2 2,-0.4 -0.852 48.4-171.9-110.9 139.8 35.3 80.9 62.7 91 91 A L E -GH 86 418B 1 327,-3.2 327,-2.6 -2,-0.4 2,-0.4 -0.993 5.2-170.3-129.0 126.7 33.4 78.7 60.2 92 92 A S E -GH 85 417B 20 -7,-2.8 -7,-2.1 -2,-0.4 2,-0.4 -0.943 4.2-167.0-120.1 140.2 29.7 79.1 59.5 93 93 A I E -GH 84 416B 0 323,-2.3 323,-1.7 -2,-0.4 2,-0.2 -0.990 12.7-145.8-126.7 121.7 27.4 76.7 57.5 94 94 A D E - 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