==== 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 4CEL . 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) . 32240.0 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 . 246 28.3 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 . 16 1.8 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 . 88 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 76 8.8 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 10 6 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,-2.5 0, 0.0 162,-1.2 0.000 360.0 360.0 360.0 156.1 37.3 60.7 39.2 2 2 A S E -a 72 0A 30 69,-1.4 71,-2.5 66,-0.3 2,-0.4 -0.491 360.0-105.9-105.3-179.5 39.6 63.3 37.7 3 3 A A E -a 73 0A 40 69,-0.3 2,-0.3 -2,-0.2 71,-0.2 -0.891 27.1-163.5-113.9 142.9 39.3 67.1 38.4 4 4 A a - 0 0 16 69,-2.8 71,-0.2 -2,-0.4 3,-0.2 -0.804 13.3-146.4-117.4 163.2 38.0 69.7 35.9 5 5 A T + 0 0 118 -2,-0.3 3,-0.1 69,-0.1 69,-0.1 -0.025 59.6 116.9-124.3 34.7 38.5 73.4 36.1 6 6 A L S S+ 0 0 99 1,-0.2 2,-0.4 2,-0.0 -1,-0.1 0.854 92.4 31.5 -65.5 -32.5 35.3 75.0 34.6 7 7 A Q S S- 0 0 84 -3,-0.2 68,-1.2 70,-0.0 -1,-0.2 -0.992 97.9-118.5-126.7 128.2 34.8 76.5 38.1 8 8 A S - 0 0 94 -2,-0.4 2,-0.7 67,-0.1 68,-0.2 -0.357 17.5-134.4 -69.1 147.5 37.9 77.4 40.2 9 9 A E + 0 0 17 66,-0.2 2,-0.5 -2,-0.1 68,-0.1 -0.905 29.8 168.8-107.0 106.7 38.5 75.7 43.5 10 10 A T - 0 0 102 -2,-0.7 68,-0.3 66,-0.6 -2,-0.0 -0.929 26.1-143.5-122.5 105.5 39.5 78.1 46.3 11 11 A H - 0 0 13 -2,-0.5 22,-0.1 1,-0.1 -2,-0.0 -0.526 22.5-120.3 -70.2 122.0 39.4 76.6 49.8 12 12 A P - 0 0 17 0, 0.0 20,-2.0 0, 0.0 -1,-0.1 -0.437 34.5-114.1 -63.7 132.8 38.2 79.2 52.4 13 13 A P E +D 31 0B 82 0, 0.0 2,-0.3 0, 0.0 18,-0.3 -0.347 34.6 180.0 -69.8 150.4 40.9 79.8 55.0 14 14 A L E -D 30 0B 2 16,-2.3 16,-2.1 72,-0.1 2,-0.3 -0.909 12.6-152.8-154.0 119.0 40.5 78.8 58.6 15 15 A T E +D 29 0B 25 73,-1.6 406,-0.4 -2,-0.3 2,-0.3 -0.656 17.4 173.7 -93.7 151.7 43.0 79.3 61.4 16 16 A W E -D 28 0B 8 12,-1.7 12,-3.5 -2,-0.3 2,-0.4 -0.899 27.8-107.5-144.5 171.6 43.2 77.1 64.5 17 17 A Q E -De 27 422B 10 404,-2.7 406,-2.0 -2,-0.3 2,-0.5 -0.878 14.9-160.8-114.0 139.9 45.6 76.7 67.5 18 18 A K E -De 26 423B 101 8,-2.6 8,-2.7 -2,-0.4 2,-0.2 -0.983 19.7-164.6-116.2 119.1 48.1 74.0 68.3 19 19 A b E -D 25 0B 6 404,-3.0 2,-0.3 -2,-0.5 6,-0.3 -0.681 4.6-150.0-105.0 158.3 49.1 74.0 72.0 20 20 A S > - 0 0 48 4,-2.4 3,-1.8 -2,-0.2 4,-0.2 -0.832 30.9-110.2-123.9 163.5 52.0 72.3 73.8 21 21 A S T 3 S+ 0 0 111 1,-0.3 -1,-0.0 -2,-0.3 403,-0.0 0.727 111.6 73.1 -63.6 -21.8 52.6 70.9 77.3 22 22 A G T 3 S- 0 0 69 2,-0.1 -1,-0.3 1,-0.1 406,-0.0 0.420 119.5-103.2 -72.9 -1.5 54.9 73.8 78.0 23 23 A G S < S+ 0 0 28 -3,-1.8 2,-0.3 1,-0.3 -2,-0.1 0.548 82.6 112.8 93.7 9.7 51.9 76.1 78.2 24 24 A T - 0 0 87 -4,-0.2 -4,-2.4 407,-0.1 2,-0.4 -0.869 44.7-159.4-118.8 149.7 51.9 77.9 74.8 25 25 A b E -D 19 0B 5 407,-0.8 2,-0.4 -2,-0.3 -6,-0.3 -0.971 8.4-159.1-124.1 140.8 49.6 77.8 71.8 26 26 A T E -D 18 0B 73 -8,-2.7 -8,-2.6 -2,-0.4 2,-0.2 -0.958 23.2-111.2-124.0 141.5 50.5 78.8 68.3 27 27 A Q E -D 17 0B 103 -2,-0.4 2,-0.3 -10,-0.2 -10,-0.2 -0.464 30.7-165.0 -71.5 133.9 48.3 79.8 65.5 28 28 A Q E -D 16 0B 59 -12,-3.5 -12,-1.7 -2,-0.2 2,-0.5 -0.861 11.6-138.6-115.5 150.1 48.1 77.4 62.5 29 29 A T E +D 15 0B 105 -2,-0.3 -14,-0.2 -14,-0.2 2,-0.2 -0.965 35.9 146.6-116.9 123.0 46.7 78.3 59.1 30 30 A G E -D 14 0B 8 -16,-2.1 -16,-2.3 -2,-0.5 2,-0.3 -0.556 28.9-140.4-130.8-161.8 44.5 75.8 57.3 31 31 A S E -DF 13 111B 13 80,-0.8 80,-3.3 -18,-0.3 2,-0.4 -0.955 15.1-117.7-159.2 166.7 41.5 75.8 55.0 32 32 A V E - F 0 110B 0 -20,-2.0 2,-0.4 -2,-0.3 78,-0.2 -0.906 17.2-163.8-118.6 149.0 38.3 73.8 54.4 33 33 A V E - F 0 109B 0 76,-1.8 76,-2.3 -2,-0.4 2,-0.2 -0.980 20.6-123.8-129.1 140.0 37.2 71.7 51.4 34 34 A I E - F 0 108B 0 -2,-0.4 74,-0.2 74,-0.2 5,-0.1 -0.575 37.2 -94.7 -84.7 147.8 33.7 70.4 50.6 35 35 A D > - 0 0 2 72,-2.6 3,-1.7 -2,-0.2 4,-0.3 -0.255 30.0-118.3 -59.8 145.4 32.9 66.7 50.1 36 36 A A G > S+ 0 0 10 132,-2.3 3,-1.5 1,-0.3 38,-0.1 0.759 107.7 69.1 -55.4 -33.0 32.9 65.4 46.5 37 37 A N G 3 S+ 0 0 23 131,-0.3 -1,-0.3 1,-0.3 4,-0.1 0.714 97.0 53.0 -60.7 -24.1 29.2 64.4 46.8 38 38 A W G < S+ 0 0 62 -3,-1.7 -1,-0.3 69,-0.1 -2,-0.2 0.527 95.1 97.2 -87.8 -9.9 28.2 68.0 46.8 39 39 A R S < S- 0 0 8 -3,-1.5 2,-0.5 -4,-0.3 36,-0.1 -0.377 84.6 -99.1 -84.2 161.9 30.1 68.8 43.7 40 40 A W - 0 0 64 35,-0.3 34,-1.4 34,-0.1 2,-0.6 -0.648 37.7-161.0 -77.5 120.0 29.2 69.1 40.0 41 41 A T E +B 73 0A 4 -2,-0.5 9,-2.6 10,-0.3 10,-1.1 -0.945 25.6 149.4-108.7 115.9 30.1 65.9 38.3 42 42 A H E -BC 72 49A 2 30,-1.6 30,-2.5 -2,-0.6 7,-0.2 -0.823 50.1 -65.8-139.5 176.5 30.4 66.1 34.5 43 43 A A E > -B 71 0A 1 5,-2.7 3,-1.2 -2,-0.2 28,-0.2 -0.377 41.1-130.1 -63.7 139.9 32.1 64.8 31.4 44 44 A T T 3 S+ 0 0 66 26,-2.2 -1,-0.1 1,-0.2 27,-0.1 0.859 108.0 39.9 -60.7 -34.8 35.8 65.7 31.2 45 45 A N T 3 S+ 0 0 142 25,-0.3 2,-0.3 3,-0.0 -1,-0.2 0.276 124.8 19.5 -99.7 9.3 35.4 67.0 27.7 46 46 A S S < S- 0 0 48 -3,-1.2 -4,-0.0 2,-0.2 0, 0.0 -0.968 78.6-101.2-163.0 175.6 32.1 68.8 28.1 47 47 A S S S+ 0 0 75 -2,-0.3 2,-0.3 -5,-0.1 -3,-0.1 0.294 73.2 129.1 -89.5 8.8 29.5 70.4 30.5 48 48 A T - 0 0 82 1,-0.1 -5,-2.7 -6,-0.1 -2,-0.2 -0.493 62.9-118.0 -68.9 127.5 27.3 67.3 30.2 49 49 A N B -C 42 0A 50 -2,-0.3 -7,-0.3 -7,-0.2 11,-0.2 -0.404 20.0-166.0 -69.5 138.0 26.3 66.0 33.7 50 50 A c S S+ 0 0 1 -9,-2.6 7,-2.4 1,-0.3 2,-0.4 0.672 87.2 30.6 -90.7 -24.5 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 -1,-0.3 -0.999 70.8 170.6-137.2 131.0 24.9 62.7 37.6 52 52 A D E > -T 55 0C 101 3,-2.4 3,-2.2 -2,-0.4 2,-0.8 -0.990 63.7 -25.1-144.5 134.2 21.7 64.6 37.6 53 53 A G T 3 S- 0 0 33 -2,-0.3 3,-0.0 1,-0.2 -2,-0.0 -0.543 125.9 -37.8 66.0-107.4 18.9 64.6 40.2 54 54 A N T 3 S+ 0 0 31 -2,-0.8 2,-0.3 2,-0.1 -1,-0.2 0.047 120.7 82.7-138.4 27.2 19.4 61.1 41.6 55 55 A T E < -T 52 0C 74 -3,-2.2 -3,-2.4 139,-0.1 2,-0.2 -0.964 67.6-127.6-134.9 149.1 20.4 59.2 38.5 56 56 A W E -T 51 0C 25 -2,-0.3 2,-0.6 -5,-0.2 -5,-0.2 -0.561 36.3 -97.4 -90.9 158.3 23.6 58.6 36.6 57 57 A S > - 0 0 29 -7,-2.4 4,-2.6 -2,-0.2 -1,-0.1 -0.660 29.8-152.4 -76.0 116.3 24.0 59.1 32.8 58 58 A S T 4 S+ 0 0 103 -2,-0.6 -1,-0.2 2,-0.2 -8,-0.0 0.686 93.2 44.9 -65.6 -18.7 23.6 55.6 31.4 59 59 A T T 4 S+ 0 0 114 2,-0.1 -1,-0.2 1,-0.1 -9,-0.1 0.892 119.9 36.6 -90.0 -48.6 25.8 56.4 28.4 60 60 A L T 4 S+ 0 0 32 1,-0.2 10,-0.3 -11,-0.2 -2,-0.2 0.798 130.0 35.7 -72.8 -28.3 28.6 58.2 30.2 61 61 A d < + 0 0 2 -4,-2.6 -1,-0.2 1,-0.1 -2,-0.1 -0.513 61.4 144.8-128.6 67.5 28.4 55.8 33.2 62 62 A P S S+ 0 0 75 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.725 80.8 1.4 -73.9 -21.7 27.5 52.3 32.1 63 63 A D S > S- 0 0 52 -3,-0.2 4,-2.2 127,-0.1 5,-0.2 -0.954 84.9 -92.5-156.7 167.7 29.7 50.8 34.8 64 64 A N H > S+ 0 0 6 -2,-0.3 123,-1.8 1,-0.2 4,-1.7 0.862 119.5 42.7 -55.3 -44.6 31.9 52.0 37.7 65 65 A E H > S+ 0 0 102 2,-0.2 4,-1.9 121,-0.2 -1,-0.2 0.913 114.6 47.3 -71.8 -45.9 35.2 52.0 35.8 66 66 A T H > S+ 0 0 45 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.892 111.7 53.2 -62.7 -40.2 34.0 53.7 32.6 67 67 A d H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.934 107.9 48.8 -61.0 -48.4 32.2 56.3 34.6 68 68 A A H < S+ 0 0 4 -4,-1.7 -66,-0.3 1,-0.2 -1,-0.2 0.879 112.8 49.2 -61.1 -37.3 35.3 57.3 36.6 69 69 A K H < S+ 0 0 135 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.850 116.9 40.3 -71.1 -35.5 37.3 57.5 33.4 70 70 A N H < S+ 0 0 61 -4,-2.1 -26,-2.2 -10,-0.3 2,-0.3 0.723 110.0 68.3 -86.4 -22.4 34.7 59.7 31.7 71 71 A c E < - B 0 43A 0 -4,-2.2 -69,-1.4 -28,-0.2 2,-0.3 -0.753 53.2-177.5-110.4 151.6 33.8 61.9 34.6 72 72 A a E -aB 2 42A 0 -30,-2.5 -30,-1.6 -2,-0.3 2,-0.3 -0.868 24.6-120.7-134.5 165.1 35.4 64.6 36.7 73 73 A L E -aB 3 41A 0 -71,-2.5 -69,-2.8 -2,-0.3 -32,-0.2 -0.811 29.9-151.9-105.2 149.0 34.6 66.8 39.7 74 74 A D - 0 0 0 -34,-1.4 -69,-0.1 -2,-0.3 -34,-0.1 -0.602 23.8 -76.4-117.6 177.1 34.6 70.6 39.5 75 75 A G - 0 0 1 -68,-1.2 2,-0.4 -71,-0.2 -35,-0.3 -0.165 40.1-130.5 -67.6 167.4 35.2 73.5 41.7 76 76 A A - 0 0 7 -68,-0.2 2,-1.2 -37,-0.1 -66,-0.6 -0.962 7.5-142.3-128.8 136.5 32.8 75.0 44.3 77 77 A A >> - 0 0 42 -2,-0.4 4,-2.0 1,-0.2 5,-1.1 -0.822 26.6-166.7 -92.7 92.7 31.6 78.5 45.0 78 78 A Y H >5S+ 0 0 11 -2,-1.2 6,-2.4 -68,-0.3 4,-0.8 0.894 75.8 33.0 -49.9 -54.1 31.6 78.1 48.8 79 79 A A H >5S+ 0 0 57 4,-0.3 4,-1.3 3,-0.2 -1,-0.1 0.977 124.5 38.2 -71.8 -57.8 29.5 81.2 49.8 80 80 A S H 45S+ 0 0 79 1,-0.2 -2,-0.2 2,-0.2 -1,-0.1 0.806 130.1 27.0 -66.8 -34.9 27.1 81.6 47.0 81 81 A T H <5S+ 0 0 28 -4,-2.0 -3,-0.2 3,-0.1 16,-0.2 0.826 135.6 23.5 -99.0 -34.8 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 -0.818 64.8 -54.4-151.1 103.1 36.3 84.6 59.2 88 88 A G T 3 S- 0 0 51 -2,-0.3 -73,-1.6 1,-0.3 -1,-0.0 -0.478 127.0 -10.6 65.8-118.2 39.5 84.2 61.1 89 89 A N T 3 S+ 0 0 65 -2,-0.4 331,-0.7 -75,-0.2 332,-0.4 0.254 119.6 99.3 -96.4 12.6 39.1 81.1 63.4 90 90 A S E < -GH 87 419B 27 -3,-2.0 -3,-2.3 329,-0.2 2,-0.4 -0.808 47.2-174.3-107.3 143.1 35.3 81.0 62.6 91 91 A L E -GH 86 418B 1 327,-2.9 327,-2.5 -2,-0.3 2,-0.4 -0.996 5.4-170.7-134.1 124.8 33.4 78.8 60.2 92 92 A S E -GH 85 417B 20 -7,-2.6 -7,-1.8 -2,-0.4 2,-0.4 -0.933 4.6-164.7-118.7 143.2 29.6 79.1 59.5 93 93 A I E -GH 84 416B 0 323,-2.3 323,-1.8 -2,-0.4 2,-0.3 -0.991 11.8-146.1-127.9 121.7 27.4 76.7 57.6 94 94 A D E - 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