==== 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 3CEL . COMPND 2 MOLECULE: 1,4-BETA-D-GLUCAN CELLOBIOHYDROLASE I; . SOURCE 2 ORGANISM_SCIENTIFIC: HYPOCREA JECORINA; . AUTHOR C.DIVNE,J.STAHLBERG,T.A.JONES . 434 1 10 10 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16009.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 274 63.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 11 2.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 121 27.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 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 . 31 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 45 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 38 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 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 2 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 3 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 . 6 4 3 5 3 2 2 1 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 . 6 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 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,-2.2 0, 0.0 162,-1.4 0.000 360.0 360.0 360.0 153.6 38.6 59.0 67.1 2 2 A S E -a 72 0A 29 69,-1.6 71,-2.6 66,-0.4 2,-0.4 -0.415 360.0-109.7-101.2-178.2 40.7 61.7 65.6 3 3 A A E -a 73 0A 38 69,-0.3 2,-0.2 -2,-0.1 71,-0.2 -0.934 24.7-164.8-119.5 140.4 40.4 65.4 66.1 4 4 A a - 0 0 17 69,-2.8 71,-0.2 -2,-0.4 3,-0.1 -0.716 13.7-144.2-113.8 168.5 39.2 68.1 63.7 5 5 A T + 0 0 117 -2,-0.2 3,-0.1 69,-0.1 69,-0.1 -0.127 58.9 118.3-131.9 42.6 39.6 71.8 63.9 6 6 A L S S+ 0 0 106 1,-0.2 2,-0.4 69,-0.0 -1,-0.1 0.778 92.2 33.9 -72.7 -26.5 36.4 73.5 62.4 7 7 A Q S S- 0 0 74 -3,-0.1 68,-1.1 70,-0.0 -1,-0.2 -0.999 98.2-118.6-130.1 126.2 36.1 74.9 65.9 8 8 A S - 0 0 94 -2,-0.4 2,-0.8 67,-0.1 68,-0.3 -0.337 17.2-134.1 -66.6 146.7 39.1 75.8 68.0 9 9 A E + 0 0 17 66,-0.2 2,-0.6 68,-0.1 68,-0.1 -0.871 31.7 168.0-106.2 98.7 39.8 74.0 71.3 10 10 A T - 0 0 104 -2,-0.8 68,-0.2 66,-0.5 -2,-0.0 -0.934 26.4-143.1-115.6 108.0 40.7 76.6 73.9 11 11 A H - 0 0 14 -2,-0.6 22,-0.1 1,-0.1 -2,-0.0 -0.544 20.1-120.0 -73.1 124.2 40.7 75.2 77.4 12 12 A P - 0 0 18 0, 0.0 20,-2.1 0, 0.0 -1,-0.1 -0.450 35.2-117.1 -64.2 130.6 39.5 77.6 80.1 13 13 A P E -D 31 0B 82 0, 0.0 2,-0.3 0, 0.0 18,-0.3 -0.369 32.8-178.0 -71.2 151.0 42.3 78.2 82.7 14 14 A L E -D 30 0B 1 16,-2.4 16,-2.4 72,-0.1 2,-0.3 -0.935 11.1-153.1-152.4 122.6 41.9 77.2 86.3 15 15 A T E +D 29 0B 22 73,-2.0 406,-0.4 -2,-0.3 2,-0.3 -0.664 17.6 171.1 -96.8 153.5 44.4 77.7 89.2 16 16 A W E -D 28 0B 10 12,-1.4 12,-3.3 -2,-0.3 2,-0.4 -0.907 29.8-102.1-148.1 173.2 44.6 75.6 92.3 17 17 A Q E -De 27 422B 11 404,-2.7 406,-2.1 -2,-0.3 2,-0.5 -0.873 14.8-161.6-112.8 139.8 47.0 75.2 95.3 18 18 A K E -De 26 423B 93 8,-2.6 8,-2.9 -2,-0.4 2,-0.3 -0.976 22.6-167.6-114.4 116.6 49.7 72.6 96.0 19 19 A b E -D 25 0B 4 404,-3.2 2,-0.3 -2,-0.5 6,-0.2 -0.747 5.3-150.9-108.5 157.9 50.5 72.6 99.7 20 20 A S > - 0 0 50 4,-2.3 3,-2.1 -2,-0.3 4,-0.2 -0.838 31.9-109.8-125.6 163.7 53.4 71.0 101.7 21 21 A S T 3 S+ 0 0 111 1,-0.3 -1,-0.1 -2,-0.3 403,-0.0 0.766 112.1 73.9 -60.5 -23.8 54.0 69.6 105.2 22 22 A G T 3 S- 0 0 66 2,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.540 117.2-107.3 -67.8 -10.1 56.3 72.6 105.6 23 23 A G S < S+ 0 0 26 -3,-2.1 2,-0.3 1,-0.3 -2,-0.1 0.552 81.2 109.0 97.6 7.2 53.3 74.9 105.9 24 24 A T - 0 0 87 -4,-0.2 -4,-2.3 407,-0.1 2,-0.4 -0.843 48.4-154.3-117.2 155.5 53.3 76.7 102.6 25 25 A b E -D 19 0B 6 407,-0.8 2,-0.4 -2,-0.3 -6,-0.3 -0.995 8.8-159.3-128.4 133.7 51.0 76.5 99.6 26 26 A T E -D 18 0B 77 -8,-2.9 -8,-2.6 -2,-0.4 2,-0.2 -0.915 23.1-111.4-116.5 143.2 52.0 77.4 96.0 27 27 A Q E -D 17 0B 103 407,-0.4 2,-0.3 -2,-0.4 -10,-0.2 -0.480 29.5-164.7 -75.3 134.6 49.8 78.3 93.1 28 28 A Q E -D 16 0B 65 -12,-3.3 -12,-1.4 -2,-0.2 2,-0.5 -0.817 11.9-138.2-113.0 155.1 49.5 75.9 90.2 29 29 A T E +D 15 0B 105 -2,-0.3 -14,-0.2 -14,-0.2 2,-0.2 -0.955 36.9 143.9-123.7 114.5 48.1 76.7 86.8 30 30 A G E -D 14 0B 8 -16,-2.4 -16,-2.4 -2,-0.5 2,-0.3 -0.466 28.8-143.3-124.6-160.9 45.9 74.2 85.0 31 31 A S E -DF 13 111B 13 80,-0.8 80,-3.2 -18,-0.3 2,-0.3 -0.945 15.5-112.7-160.0 172.0 42.8 74.2 82.8 32 32 A V E - F 0 110B 0 -20,-2.1 2,-0.4 -2,-0.3 78,-0.2 -0.894 18.5-164.3-120.4 150.2 39.6 72.3 82.2 33 33 A V E - F 0 109B 0 76,-1.6 76,-2.1 -2,-0.3 2,-0.3 -0.990 21.0-123.4-131.5 139.6 38.4 70.2 79.2 34 34 A I E - F 0 108B 0 -2,-0.4 74,-0.2 74,-0.2 5,-0.1 -0.628 37.0 -97.5 -85.8 140.8 34.9 69.0 78.4 35 35 A D > - 0 0 4 72,-2.7 3,-1.5 -2,-0.3 4,-0.3 -0.152 29.9-116.1 -55.0 145.7 34.2 65.3 78.0 36 36 A A G > S+ 0 0 9 132,-2.1 3,-1.5 1,-0.3 38,-0.1 0.765 108.4 69.3 -53.8 -35.3 34.1 63.9 74.4 37 37 A N G 3 S+ 0 0 25 1,-0.3 -1,-0.3 131,-0.3 4,-0.1 0.749 96.0 54.7 -59.5 -25.6 30.4 62.9 74.7 38 38 A W G < S+ 0 0 64 -3,-1.5 -1,-0.3 69,-0.1 -2,-0.2 0.590 94.5 95.5 -83.8 -12.0 29.4 66.6 74.7 39 39 A R S < S- 0 0 7 -3,-1.5 2,-0.4 -4,-0.3 37,-0.1 -0.374 83.6-101.5 -85.2 160.4 31.3 67.3 71.5 40 40 A W - 0 0 71 35,-0.4 34,-1.5 -2,-0.1 2,-0.5 -0.610 36.3-158.8 -75.6 126.0 30.2 67.5 67.8 41 41 A T E +B 73 0A 3 10,-0.4 9,-2.7 -2,-0.4 10,-1.1 -0.968 25.2 152.8-113.5 117.8 31.3 64.3 66.1 42 42 A H E -BC 72 49A 2 30,-1.5 30,-2.4 -2,-0.5 7,-0.2 -0.844 47.4 -68.8-138.8 174.5 31.6 64.6 62.3 43 43 A A E > -B 71 0A 3 5,-2.7 3,-1.1 -2,-0.3 28,-0.2 -0.341 40.0-128.2 -63.8 143.2 33.3 63.2 59.2 44 44 A T T 3 S+ 0 0 66 26,-1.9 -1,-0.1 1,-0.2 27,-0.1 0.836 108.2 40.6 -62.9 -30.4 37.0 64.0 58.9 45 45 A N T 3 S+ 0 0 142 25,-0.3 2,-0.3 3,-0.1 -1,-0.2 0.273 124.3 15.3-103.2 8.6 36.5 65.3 55.3 46 46 A S S < S- 0 0 42 -3,-1.1 -4,-0.0 2,-0.2 0, 0.0 -0.947 79.8 -96.5-162.7-178.6 33.2 67.2 55.8 47 47 A S S S+ 0 0 82 -2,-0.3 2,-0.2 -5,-0.1 -3,-0.1 0.292 73.1 131.4 -93.2 8.3 30.7 68.7 58.2 48 48 A T - 0 0 79 1,-0.1 -5,-2.7 -6,-0.1 -2,-0.2 -0.453 60.8-118.0 -67.1 127.6 28.5 65.6 58.0 49 49 A N B -C 42 0A 57 -7,-0.2 -7,-0.3 -2,-0.2 3,-0.1 -0.363 20.5-167.3 -68.2 140.6 27.5 64.3 61.5 50 50 A c S S+ 0 0 1 -9,-2.7 7,-2.5 1,-0.4 2,-0.4 0.671 86.9 26.7 -94.9 -25.9 28.6 60.9 62.6 51 51 A Y E S+T 56 0C 19 -10,-1.1 -10,-0.4 5,-0.2 -1,-0.4 -0.999 70.8 167.9-138.6 133.1 26.1 61.1 65.5 52 52 A D E > -T 55 0C 109 3,-2.1 3,-1.7 -2,-0.4 2,-0.8 -0.974 64.8 -21.3-149.4 132.4 23.0 63.2 65.6 53 53 A G T 3 S- 0 0 29 -2,-0.3 3,-0.0 1,-0.2 -2,-0.0 -0.610 126.5 -38.7 69.7-110.5 20.1 63.1 68.1 54 54 A N T 3 S+ 0 0 33 -2,-0.8 2,-0.3 2,-0.1 -1,-0.2 0.083 119.2 78.4-137.4 27.8 20.6 59.6 69.5 55 55 A T E < -T 52 0C 76 -3,-1.7 -3,-2.1 139,-0.1 2,-0.2 -0.960 68.7-121.5-137.6 153.6 21.6 57.5 66.5 56 56 A W E -T 51 0C 23 -2,-0.3 2,-0.7 -5,-0.2 -5,-0.2 -0.579 35.3 -98.6 -92.9 155.0 24.8 56.9 64.4 57 57 A S > - 0 0 28 -7,-2.5 4,-2.8 -2,-0.2 -1,-0.1 -0.624 31.7-152.0 -71.8 112.3 25.3 57.5 60.7 58 58 A S T 4 S+ 0 0 98 -2,-0.7 -1,-0.2 1,-0.2 -8,-0.0 0.728 92.4 45.0 -61.6 -23.0 24.8 53.9 59.3 59 59 A T T 4 S+ 0 0 117 2,-0.1 -1,-0.2 1,-0.1 -9,-0.1 0.863 119.3 37.8 -88.8 -41.1 27.1 54.7 56.4 60 60 A L T 4 S+ 0 0 33 1,-0.2 10,-0.3 -11,-0.1 -2,-0.2 0.796 129.4 35.4 -78.1 -28.3 29.9 56.5 58.2 61 61 A d < + 0 0 2 -4,-2.8 -1,-0.2 1,-0.1 -2,-0.1 -0.520 61.4 147.3-128.0 66.4 29.6 54.1 61.2 62 62 A P S S- 0 0 77 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.728 82.0 -5.3 -70.0 -23.1 28.8 50.6 60.0 63 63 A D S > S- 0 0 49 -3,-0.2 4,-2.3 1,-0.1 5,-0.2 -0.958 83.7 -88.9-159.9 171.1 30.8 49.3 62.9 64 64 A N H > S+ 0 0 2 -2,-0.3 123,-1.8 1,-0.2 4,-1.7 0.863 119.7 45.7 -54.5 -45.5 33.1 50.4 65.7 65 65 A E H > S+ 0 0 69 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.941 115.7 42.9 -65.9 -54.1 36.4 50.3 63.8 66 66 A T H > S+ 0 0 49 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.865 111.8 56.0 -61.3 -39.7 35.2 52.0 60.6 67 67 A d H X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.928 107.3 48.9 -59.9 -45.7 33.4 54.7 62.6 68 68 A A H < S+ 0 0 6 -4,-1.7 -66,-0.4 1,-0.2 -1,-0.2 0.869 112.6 48.2 -63.2 -37.8 36.5 55.6 64.5 69 69 A K H < S+ 0 0 135 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.883 117.3 41.0 -71.8 -36.2 38.5 55.8 61.3 70 70 A N H < S+ 0 0 59 -4,-2.4 -26,-1.9 -10,-0.3 2,-0.3 0.681 109.3 68.2 -85.1 -19.8 35.9 58.0 59.5 71 71 A c E < - B 0 43A 0 -4,-2.0 -69,-1.6 -28,-0.2 2,-0.3 -0.769 52.9-175.5-113.3 154.6 35.0 60.3 62.5 72 72 A a E -aB 2 42A 0 -30,-2.4 -30,-1.5 -2,-0.3 2,-0.3 -0.889 23.6-121.8-136.6 162.4 36.6 63.0 64.5 73 73 A L E -aB 3 41A 0 -71,-2.6 -69,-2.8 -2,-0.3 2,-0.2 -0.804 30.2-151.9-103.2 148.3 35.8 65.2 67.6 74 74 A D - 0 0 0 -34,-1.5 -69,-0.1 -2,-0.3 -66,-0.1 -0.593 22.0 -80.4-117.4 176.8 35.8 68.9 67.3 75 75 A G - 0 0 0 -68,-1.1 -35,-0.4 -2,-0.2 2,-0.4 -0.124 39.7-131.7 -67.8 172.2 36.4 72.0 69.6 76 76 A A - 0 0 7 -68,-0.3 2,-1.3 -37,-0.1 -66,-0.5 -0.975 10.5-136.8-134.3 141.8 33.9 73.5 72.0 77 77 A A >> - 0 0 42 -2,-0.4 4,-2.7 1,-0.2 5,-1.1 -0.770 29.9-168.5 -94.4 84.2 32.7 77.0 72.7 78 78 A Y H >5S+ 0 0 11 -2,-1.3 6,-2.6 -68,-0.2 4,-0.6 0.835 75.0 34.6 -42.1 -53.0 32.8 76.6 76.5 79 79 A A H >5S+ 0 0 60 4,-0.3 4,-1.1 3,-0.2 -1,-0.2 0.978 124.9 35.3 -73.5 -58.1 30.9 79.7 77.5 80 80 A S H 45S+ 0 0 83 2,-0.1 -2,-0.2 1,-0.1 -1,-0.1 0.771 129.6 30.7 -71.5 -29.8 28.3 80.1 74.8 81 81 A T H <5S+ 0 0 23 -4,-2.7 -3,-0.2 3,-0.1 16,-0.2 0.855 134.3 21.7 -97.1 -41.2 27.5 76.5 74.1 82 82 A Y H < -G 90 0B 94 3,-1.9 3,-2.0 -2,-0.3 2,-0.5 -0.695 65.2 -51.1-167.2 103.2 37.9 83.0 86.8 88 88 A G T 3 S- 0 0 50 1,-0.3 -73,-2.0 -2,-0.2 -1,-0.1 -0.466 128.3 -10.5 65.3-114.4 41.1 82.6 88.7 89 89 A N T 3 S+ 0 0 64 -2,-0.5 331,-0.7 -75,-0.2 332,-0.4 0.232 118.6 98.8-100.7 14.5 40.5 79.7 91.0 90 90 A S E < -GH 87 419B 26 -3,-2.0 -3,-1.9 329,-0.2 2,-0.4 -0.836 46.9-172.8-110.5 143.1 36.7 79.5 90.3 91 91 A L E -GH 86 418B 0 327,-3.1 327,-2.5 -2,-0.4 2,-0.4 -0.997 4.7-173.2-131.9 127.7 34.7 77.3 88.0 92 92 A S E -GH 85 417B 22 -7,-2.6 -7,-2.1 -2,-0.4 2,-0.4 -0.957 3.7-169.4-122.4 141.1 31.0 77.7 87.3 93 93 A I E -GH 84 416B 0 323,-2.2 323,-1.9 -2,-0.4 2,-0.2 -0.997 13.6-145.2-130.2 123.9 28.7 75.4 85.3 94 94 A D E - 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