==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 12-JUN-11 3ZQX . COMPND 2 MOLECULE: CELLULOSE 1,4-BETA-CELLOBIOSIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM THERMOCELLUM; . AUTHOR O.YANIV,S.PETKUN,L.J.W.SHIMON,E.A.BAYER,R.LAMED,F.FROLOW . 146 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7034.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 87 59.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 53 36.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.7 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 . 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 . 13 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 11.0 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+4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 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 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 1 3 1 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 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 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 0 A M 0 0 188 0, 0.0 29,-0.4 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 11.5 -20.3 27.5 15.5 2 1 A D - 0 0 26 27,-0.2 26,-1.5 24,-0.1 2,-0.1 -0.774 360.0 -38.5-154.2-167.5 -18.4 24.4 14.4 3 2 A V E -A 27 0A 1 24,-0.2 2,-0.3 -2,-0.2 24,-0.2 -0.400 57.5-178.3 -66.6 146.7 -18.8 21.5 12.1 4 3 A K E -A 26 0A 43 22,-2.2 22,-2.4 -2,-0.1 2,-0.4 -0.913 19.9-123.7-137.4 166.5 -22.3 19.9 11.8 5 4 A V E -A 25 0A 0 -2,-0.3 122,-2.8 125,-0.2 2,-0.3 -0.950 13.1-164.5-115.7 135.4 -23.9 16.9 9.9 6 5 A Q E -AB 24 126A 38 18,-2.6 18,-1.7 -2,-0.4 2,-0.3 -0.879 17.3-171.0-107.5 150.3 -26.8 16.9 7.6 7 6 A Y E -AB 23 125A 2 118,-2.0 118,-1.4 -2,-0.3 2,-0.3 -0.958 16.8-177.6-137.6 151.2 -28.5 13.6 6.7 8 7 A L E -A 22 0A 20 14,-1.7 14,-2.3 -2,-0.3 2,-0.4 -0.968 23.0-130.9-143.7 154.3 -31.0 12.1 4.5 9 8 A C E +A 21 0A 1 112,-3.2 12,-0.3 -2,-0.3 3,-0.1 -0.873 23.6 171.7-105.4 131.5 -32.3 8.5 4.2 10 9 A E S S+ 0 0 68 10,-2.5 2,-0.9 -2,-0.4 11,-0.2 0.814 72.8 51.8 -99.2 -58.2 -32.6 6.6 0.9 11 10 A N + 0 0 46 9,-2.0 9,-0.4 1,-0.2 -1,-0.2 -0.757 60.8 170.2 -88.8 109.7 -33.5 3.1 2.0 12 11 A T + 0 0 57 -2,-0.9 2,-0.2 -3,-0.1 -1,-0.2 0.472 36.4 113.6 -97.6 -5.0 -36.5 3.4 4.2 13 12 A Q - 0 0 135 1,-0.1 98,-0.2 2,-0.1 -2,-0.0 -0.468 62.7-141.7 -72.7 136.1 -37.5 -0.3 4.5 14 13 A T S S+ 0 0 78 -2,-0.2 97,-2.8 1,-0.2 2,-0.6 0.819 95.1 49.7 -71.4 -26.6 -37.0 -1.7 8.0 15 14 A S E S+F 110 0B 70 95,-0.2 2,-0.3 96,-0.1 95,-0.2 -0.954 80.6 133.8-109.2 115.5 -35.8 -5.0 6.5 16 15 A T E -F 109 0B 20 93,-1.4 93,-3.2 -2,-0.6 3,-0.1 -0.988 58.6-133.8-155.7 152.4 -33.1 -4.4 3.9 17 16 A Q S S+ 0 0 71 -2,-0.3 86,-0.5 91,-0.3 2,-0.4 0.594 96.6 51.1 -79.2 -13.8 -29.7 -5.7 2.9 18 17 A E - 0 0 41 84,-0.1 2,-0.3 91,-0.1 84,-0.2 -0.928 64.5-154.9-133.2 113.7 -28.4 -2.1 2.6 19 18 A I E - C 0 101A 1 82,-2.2 82,-2.0 -2,-0.4 2,-0.3 -0.676 36.6-179.9 -67.1 132.0 -28.6 0.8 5.0 20 19 A K E + C 0 100A 59 -9,-0.4 -10,-2.5 -2,-0.3 -9,-2.0 -0.944 17.7 108.3-148.5 131.9 -28.4 3.7 2.6 21 20 A G E -AC 9 99A 0 78,-1.9 78,-2.5 -2,-0.3 2,-0.3 -0.826 50.1 -97.1-168.3-162.4 -28.5 7.5 2.9 22 21 A K E -AC 8 98A 41 -14,-2.3 -14,-1.7 -2,-0.2 2,-0.3 -0.993 19.4-159.3-138.2 150.4 -26.3 10.5 2.6 23 22 A F E -AC 7 97A 0 74,-2.1 74,-2.6 -2,-0.3 2,-0.3 -0.818 1.3-166.9-115.2 159.5 -24.3 12.7 4.9 24 23 A N E -A 6 0A 5 -18,-1.7 -18,-2.6 -2,-0.3 2,-0.6 -0.908 10.1-152.6-142.8 125.6 -23.0 16.3 4.4 25 24 A I E -A 5 0A 0 70,-0.5 69,-2.3 -2,-0.3 2,-0.5 -0.876 15.9-169.1-100.6 121.2 -20.5 17.8 6.8 26 25 A V E -AD 4 93A 20 -22,-2.4 -22,-2.2 -2,-0.6 2,-1.0 -0.929 17.3-145.4-115.0 128.3 -20.8 21.6 6.9 27 26 A N E +A 3 0A 0 65,-3.1 64,-2.1 -2,-0.5 -24,-0.2 -0.793 26.3 167.6 -95.3 104.3 -18.2 23.8 8.6 28 27 A T + 0 0 64 -26,-1.5 -1,-0.2 -2,-1.0 -25,-0.1 0.451 50.5 83.4 -95.9 -2.3 -20.3 26.6 10.1 29 28 A G S S- 0 0 13 2,-0.2 62,-0.4 -3,-0.1 -27,-0.2 -0.131 88.2-106.8 -93.7-173.0 -17.5 28.0 12.2 30 29 A N S S+ 0 0 135 -29,-0.4 2,-0.5 60,-0.1 60,-0.2 0.283 88.5 88.1 -98.4 6.2 -14.6 30.4 11.6 31 30 A R - 0 0 108 58,-0.1 -2,-0.2 0, 0.0 2,-0.2 -0.931 68.4-137.6-111.1 127.4 -11.8 27.8 11.6 32 31 A D - 0 0 112 -2,-0.5 2,-0.3 57,-0.1 -2,-0.1 -0.513 30.7-171.2 -69.2 150.6 -10.6 25.8 8.6 33 32 A Y E -G 88 0C 33 55,-2.2 55,-3.1 -2,-0.2 2,-0.5 -0.903 28.4-121.0-132.2 164.9 -9.9 22.2 9.4 34 33 A S E > -G 87 0C 10 -2,-0.3 3,-2.1 53,-0.2 53,-0.2 -0.944 23.7-136.8 -95.2 134.2 -8.5 19.1 7.9 35 34 A L G > S+ 0 0 1 51,-3.2 3,-2.0 -2,-0.5 48,-0.4 0.700 98.9 80.2 -59.4 -18.4 -11.0 16.3 7.7 36 35 A K G 3 S+ 0 0 106 1,-0.3 -1,-0.3 50,-0.2 47,-0.2 0.759 92.0 52.2 -59.6 -20.8 -8.3 14.0 9.0 37 36 A D G < S+ 0 0 81 -3,-2.1 98,-0.6 47,-0.1 2,-0.4 0.387 96.3 85.5 -94.6 2.0 -9.1 15.5 12.4 38 37 A I E < -H 134 0D 0 -3,-2.0 2,-0.4 96,-0.1 45,-0.3 -0.884 55.1-165.5-114.6 135.3 -12.9 14.8 12.3 39 38 A V E -H 133 0D 27 94,-2.5 94,-2.5 -2,-0.4 2,-0.4 -0.980 5.6-164.8-118.6 127.4 -14.7 11.5 13.2 40 39 A L E -HI 132 81D 0 41,-2.7 41,-2.6 -2,-0.4 2,-0.4 -0.906 4.1-164.8-109.3 139.7 -18.3 10.9 12.1 41 40 A R E -HI 131 80D 59 90,-2.1 90,-1.7 -2,-0.4 2,-0.5 -0.991 12.0-170.0-130.5 131.4 -20.5 8.1 13.7 42 41 A Y E -HI 130 79D 1 37,-2.5 37,-2.7 -2,-0.4 2,-0.4 -0.982 25.8-139.7-113.4 117.4 -23.7 6.6 12.4 43 42 A Y E + I 0 78D 3 86,-0.6 73,-2.4 -2,-0.5 2,-0.3 -0.663 35.2 146.9 -91.0 126.5 -25.3 4.4 15.1 44 43 A F - 0 0 2 33,-1.4 2,-0.5 -2,-0.4 70,-0.2 -0.986 43.4-117.5-152.8 152.3 -26.9 1.1 14.3 45 44 A T - 0 0 15 -2,-0.3 2,-0.5 65,-0.2 65,-0.3 -0.781 28.3-133.1 -93.4 130.8 -27.4 -2.3 15.9 46 45 A K - 0 0 99 -2,-0.5 28,-0.1 28,-0.2 63,-0.1 -0.729 17.3-172.0 -87.7 127.4 -25.9 -5.2 14.0 47 46 A E + 0 0 63 -2,-0.5 2,-0.3 61,-0.1 -1,-0.1 0.561 68.1 41.4 -89.9 -11.9 -28.1 -8.2 13.6 48 47 A H - 0 0 69 2,-0.1 4,-0.0 59,-0.1 -1,-0.0 -0.927 66.9-134.4-138.5 160.3 -25.4 -10.6 12.2 49 48 A N + 0 0 164 -2,-0.3 3,-0.1 2,-0.1 -1,-0.0 0.457 68.2 116.0 -93.0 -3.1 -21.8 -11.5 12.7 50 49 A S S S- 0 0 28 1,-0.2 -2,-0.1 53,-0.0 2,-0.0 -0.260 84.6 -77.3 -60.2 152.8 -20.9 -11.4 9.0 51 50 A Q - 0 0 130 52,-0.1 53,-2.8 1,-0.1 2,-0.4 -0.314 46.2-136.1 -53.0 130.1 -18.4 -8.8 8.0 52 51 A L E -E 103 0A 22 51,-0.2 2,-0.4 -3,-0.1 51,-0.2 -0.743 22.2-164.1 -87.3 140.4 -19.9 -5.4 7.8 53 52 A Q E -E 102 0A 59 49,-3.1 49,-2.5 -2,-0.4 2,-0.4 -0.978 11.5-151.9-130.8 139.0 -18.9 -3.3 4.7 54 53 A F E -E 101 0A 30 -2,-0.4 2,-0.4 47,-0.2 47,-0.2 -0.901 15.7-177.5-103.7 137.4 -19.1 0.4 3.9 55 54 A I E -E 100 0A 36 45,-2.3 45,-1.6 -2,-0.4 2,-0.5 -0.994 12.1-166.7-137.3 132.1 -19.4 1.6 0.3 56 55 A C - 0 0 14 -2,-0.4 3,-0.2 43,-0.2 43,-0.1 -0.960 2.5-174.2-115.5 112.1 -19.6 5.2 -1.0 57 56 A Y S S+ 0 0 133 -2,-0.5 2,-0.3 1,-0.3 -1,-0.1 0.715 72.0 5.1 -78.4 -27.6 -20.7 5.4 -4.6 58 57 A Y + 0 0 114 40,-0.1 40,-2.1 4,-0.1 -1,-0.3 -0.899 57.4 152.0-154.6 139.5 -20.0 9.2 -4.8 59 58 A T > - 0 0 6 -2,-0.3 3,-1.8 38,-0.2 4,-0.2 -0.911 40.7-130.9-151.2 146.1 -18.7 12.1 -2.8 60 59 A P T 3 S+ 0 0 71 0, 0.0 35,-0.1 0, 0.0 37,-0.1 0.758 109.8 58.6 -63.5 -22.9 -17.1 15.3 -4.1 61 60 A I T 3 S- 0 0 28 35,-0.3 34,-0.1 33,-0.2 36,-0.1 0.514 124.1-102.0 -81.9 -6.6 -14.2 14.9 -1.7 62 61 A G X - 0 0 28 -3,-1.8 3,-1.9 2,-0.1 4,-0.1 0.580 15.6-115.5 91.0 138.2 -13.5 11.5 -3.4 63 62 A S G > S+ 0 0 68 1,-0.3 3,-1.7 -4,-0.2 -1,-0.1 0.807 112.6 66.2 -74.8 -25.6 -14.5 8.2 -2.0 64 63 A G G 3 S+ 0 0 49 1,-0.3 -1,-0.3 3,-0.1 -2,-0.1 0.611 92.2 63.2 -68.5 -12.4 -10.8 7.2 -1.7 65 64 A N G < S+ 0 0 51 -3,-1.9 19,-2.3 19,-0.1 2,-0.3 0.403 85.1 95.5 -91.8 2.5 -10.4 9.9 0.9 66 65 A L E < -J 83 0D 14 -3,-1.7 17,-0.3 17,-0.2 -10,-0.1 -0.728 56.1-163.6 -92.5 143.5 -12.8 8.1 3.3 67 66 A I E -J 82 0D 72 15,-3.0 15,-2.2 -2,-0.3 2,-0.2 -0.856 17.3-168.8-126.7 89.1 -11.6 5.8 6.0 68 67 A P E +J 81 0D 58 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.568 14.8 155.0 -81.8 150.3 -14.5 3.6 7.2 69 68 A S E -J 80 0D 43 11,-2.4 11,-3.2 -2,-0.2 2,-0.4 -0.933 33.3-123.8-154.4 175.8 -14.6 1.4 10.2 70 69 A F E +J 79 0D 61 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.972 33.7 165.7-126.9 142.4 -17.1 -0.1 12.7 71 70 A G E +J 78 0D 16 7,-2.2 7,-2.5 -2,-0.4 -2,-0.0 -0.900 30.2 39.0-149.6 176.2 -16.9 0.3 16.4 72 71 A G - 0 0 42 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.131 64.8-116.5 70.0-173.3 -18.8 -0.1 19.7 73 72 A S > - 0 0 87 4,-0.1 3,-2.3 -28,-0.0 4,-0.1 -0.980 63.6 -4.8-156.5 158.5 -21.1 -2.9 20.5 74 73 A G G > S- 0 0 52 -2,-0.3 3,-1.5 1,-0.3 -28,-0.2 -0.276 133.0 -7.0 56.5-132.7 -24.8 -3.5 21.3 75 74 A D G 3 S+ 0 0 133 1,-0.3 -1,-0.3 -30,-0.1 40,-0.1 0.517 137.6 59.1 -74.2 -6.3 -26.7 -0.2 21.5 76 75 A E G < S+ 0 0 106 -3,-2.3 -1,-0.3 67,-0.1 -2,-0.2 0.329 79.5 124.9 -98.0 2.6 -23.4 1.7 21.2 77 76 A H < + 0 0 3 -3,-1.5 -33,-1.4 -5,-0.2 2,-0.3 -0.297 33.8 161.3 -72.5 149.0 -22.5 0.2 17.8 78 77 A Y E -IJ 43 71D 31 -7,-2.5 -7,-2.2 -35,-0.3 2,-0.5 -0.996 45.2-111.7-156.6 157.9 -21.7 2.4 14.8 79 78 A L E -IJ 42 70D 0 -37,-2.7 -37,-2.5 -2,-0.3 2,-0.4 -0.848 40.2-155.9 -79.0 132.6 -20.2 3.0 11.4 80 79 A Q E -IJ 41 69D 20 -11,-3.2 -11,-2.4 -2,-0.5 2,-0.5 -0.953 6.9-161.3-113.3 133.4 -17.3 5.4 11.8 81 80 A L E +IJ 40 68D 0 -41,-2.6 -41,-2.7 -2,-0.4 2,-0.2 -0.978 14.1 170.7-111.8 124.3 -16.0 7.6 9.1 82 81 A E E - J 0 67D 69 -15,-2.2 -15,-3.0 -2,-0.5 2,-0.3 -0.662 18.9-142.2-113.9 178.2 -12.6 9.1 9.3 83 82 A F E - J 0 66D 6 -48,-0.4 -17,-0.2 -45,-0.3 -45,-0.1 -0.963 11.7-116.0-144.1 152.3 -10.8 10.9 6.5 84 83 A K - 0 0 108 -19,-2.3 2,-1.9 -2,-0.3 -49,-0.1 -0.173 68.3 -64.1 -73.1-176.0 -7.5 11.5 4.8 85 84 A D S S+ 0 0 88 -50,-0.2 2,-0.5 -49,-0.1 -1,-0.1 -0.501 76.2 150.4 -88.4 95.0 -6.1 15.0 4.9 86 85 A V - 0 0 30 -2,-1.9 -51,-3.2 -21,-0.1 2,-0.2 -0.960 44.8-124.2-124.3 123.1 -8.7 16.9 2.9 87 86 A K E -G 34 0C 139 -2,-0.5 -53,-0.2 -53,-0.2 -55,-0.0 -0.535 20.7-168.1 -77.7 137.6 -9.1 20.5 3.9 88 87 A L E -G 33 0C 4 -55,-3.1 -55,-2.2 -2,-0.2 3,-0.1 -0.934 18.9-148.1-124.1 96.3 -12.6 21.7 4.8 89 88 A P > - 0 0 65 0, 0.0 3,-2.5 0, 0.0 -62,-0.3 -0.280 29.5 -85.0 -69.6 156.7 -12.6 25.5 5.0 90 89 A A T 3 S+ 0 0 36 1,-0.3 -62,-0.2 -60,-0.2 -60,-0.1 -0.351 120.5 18.3 -51.4 131.2 -14.6 27.7 7.3 91 90 A G T 3 S+ 0 0 64 -64,-2.1 -1,-0.3 -62,-0.4 -63,-0.1 0.283 108.4 109.6 84.6 -9.5 -18.0 28.1 5.7 92 91 A G < - 0 0 18 -3,-2.5 -65,-3.1 -66,-0.1 2,-0.3 -0.248 50.3-154.1 -92.7-179.7 -17.5 25.2 3.4 93 92 A Q B -D 26 0A 110 -67,-0.2 -67,-0.2 -3,-0.1 3,-0.1 -0.980 25.2-126.5-148.9 159.7 -19.0 21.7 3.2 94 93 A T - 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