==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 10-MAY-11 3RX5 . COMPND 2 MOLECULE: CELLULASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ALICYCLOBACILLUS ACIDOCALDARIUS SUBSP. . AUTHOR S.MORERA,A.VIGOUROUX . 530 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19544.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 355 67.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 1.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 55 10.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.6 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 . 35 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 63 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 170 32.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.6 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 1 0 1 1 0 0 1 1 0 3 1 1 1 0 1 0 0 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 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 1 1 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 1 2 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 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 5 A V 0 0 83 0, 0.0 439,-0.2 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 119.1 -10.1 58.4 -15.3 2 6 A P - 0 0 30 0, 0.0 2,-1.3 0, 0.0 439,-0.1 -0.451 360.0-121.8 -80.5 155.6 -13.0 60.4 -13.8 3 7 A K S S+ 0 0 147 -2,-0.1 2,-0.2 19,-0.1 19,-0.0 -0.694 78.1 90.1 -92.9 76.5 -12.5 63.4 -11.4 4 8 A S S S- 0 0 37 -2,-1.3 19,-0.4 69,-0.1 2,-0.3 -0.823 84.7 -64.7-150.6-170.9 -14.5 61.8 -8.5 5 9 A I - 0 0 6 69,-0.3 2,-0.5 -2,-0.2 17,-0.2 -0.746 42.5-146.3 -87.0 138.8 -14.7 59.6 -5.4 6 10 A F E +A 21 0A 0 15,-2.8 15,-3.2 -2,-0.3 2,-0.3 -0.951 38.9 140.5-110.8 120.3 -13.8 55.9 -6.1 7 11 A Y E -A 20 0A 22 -2,-0.5 2,-1.0 13,-0.2 13,-0.1 -0.928 62.9 -70.2-152.9 173.7 -15.7 53.6 -3.9 8 12 A N - 0 0 1 11,-0.5 70,-0.4 -2,-0.3 428,-0.2 -0.697 43.3-165.6 -76.7 103.3 -17.6 50.3 -3.7 9 13 A Q S S+ 0 0 12 426,-2.5 440,-0.3 -2,-1.0 -1,-0.2 0.508 83.5 54.2 -73.2 -8.3 -20.7 51.2 -5.8 10 14 A V S S- 0 0 22 1,-0.3 2,-0.3 425,-0.1 -1,-0.2 0.834 114.6-106.1 -90.7 -41.7 -22.7 48.1 -4.6 11 15 A G - 0 0 0 424,-0.1 2,-0.3 66,-0.0 -1,-0.3 -0.942 23.1 -86.0 145.2-174.9 -22.2 48.9 -0.9 12 16 A Y E -d 79 0B 0 66,-1.9 68,-2.3 -2,-0.3 2,-0.3 -0.965 34.7-114.6-136.1 148.0 -20.5 48.1 2.4 13 17 A L E > -d 80 0B 9 -2,-0.3 3,-1.1 4,-0.3 68,-0.2 -0.635 23.2-123.4 -85.7 145.7 -21.4 45.7 5.1 14 18 A I T 3 S+ 0 0 46 66,-0.9 -1,-0.1 -2,-0.3 67,-0.1 0.921 115.8 30.4 -47.2 -53.0 -22.4 46.9 8.6 15 19 A S T 3 S+ 0 0 82 66,-0.2 -1,-0.3 65,-0.1 2,-0.1 0.326 107.2 99.4 -92.2 4.1 -19.5 44.9 10.1 16 20 A G S < S- 0 0 13 -3,-1.1 2,-0.2 1,-0.1 -4,-0.0 -0.409 83.9 -88.3 -90.6 169.8 -17.2 45.1 7.1 17 21 A D - 0 0 52 -2,-0.1 2,-0.5 42,-0.0 -4,-0.3 -0.488 41.7-154.4 -74.0 138.2 -14.2 47.4 6.3 18 22 A K + 0 0 0 -2,-0.2 39,-2.1 -6,-0.1 40,-0.6 -0.977 22.5 158.0-128.2 117.6 -15.2 50.6 4.6 19 23 A R E - B 0 56A 56 -2,-0.5 -11,-0.5 37,-0.2 2,-0.3 -0.982 18.3-171.5-138.9 150.4 -12.9 52.6 2.3 20 24 A F E -AB 7 55A 0 35,-1.8 35,-2.0 -2,-0.3 2,-0.3 -0.935 15.1-144.5-133.3 158.6 -13.0 55.2 -0.5 21 25 A W E +AB 6 54A 1 -15,-3.2 -15,-2.8 -2,-0.3 2,-0.3 -0.911 14.8 178.5-126.0 153.4 -10.2 56.5 -2.7 22 26 A I E - B 0 53A 4 31,-2.2 31,-2.6 -2,-0.3 2,-0.6 -0.982 35.1-118.1-147.1 148.1 -9.5 59.9 -4.3 23 27 A Q E + B 0 52A 68 -19,-0.4 2,-0.3 -2,-0.3 29,-0.2 -0.807 57.9 160.1 -85.6 116.9 -6.6 61.3 -6.5 24 28 A A - 0 0 22 27,-2.4 27,-0.1 -2,-0.6 -2,-0.0 -0.963 53.0-143.3-144.7 164.1 -5.2 64.0 -4.2 25 29 A H S S- 0 0 162 -2,-0.3 -1,-0.1 1,-0.2 27,-0.1 0.637 86.7 -4.9 -94.4 -27.4 -2.2 66.2 -3.4 26 30 A E S S- 0 0 110 20,-0.0 -1,-0.2 27,-0.0 19,-0.1 -0.959 92.4 -62.0-160.4 168.8 -2.5 66.1 0.4 27 31 A P - 0 0 62 0, 0.0 19,-0.1 0, 0.0 -2,-0.0 -0.315 52.1-172.9 -63.4 145.2 -4.8 64.8 3.3 28 32 A Q - 0 0 47 -4,-0.0 17,-2.9 43,-0.0 2,-0.1 -0.980 25.6-109.7-135.1 150.4 -8.3 66.3 3.3 29 33 A P E -E 44 0B 94 0, 0.0 42,-0.7 0, 0.0 2,-0.3 -0.488 36.3-170.3 -77.3 152.8 -11.2 66.1 5.8 30 34 A F E -EF 43 70B 8 13,-2.6 13,-2.1 40,-0.2 2,-0.3 -0.972 6.3-160.8-138.5 158.6 -14.2 64.0 4.7 31 35 A A E -EF 42 69B 10 38,-2.1 38,-3.0 -2,-0.3 2,-0.5 -0.946 12.5-145.6-138.6 152.8 -17.7 63.5 6.1 32 36 A L E -EF 41 68B 0 9,-2.1 8,-3.3 -2,-0.3 9,-1.3 -0.990 27.5-172.4-118.5 125.2 -20.5 61.0 5.8 33 37 A R E -EF 39 67B 82 34,-2.3 34,-3.5 -2,-0.5 6,-0.2 -0.951 27.0-111.7-122.7 149.1 -24.0 62.5 6.0 34 38 A T > - 0 0 30 4,-2.1 3,-0.8 -2,-0.4 32,-0.1 -0.160 53.0 -91.1 -63.1 163.6 -27.5 61.2 6.2 35 39 A P T 3 S+ 0 0 84 0, 0.0 -1,-0.1 0, 0.0 31,-0.1 0.822 130.2 57.1 -54.1 -27.8 -29.6 61.9 3.0 36 40 A E T 3 S- 0 0 157 2,-0.1 -3,-0.0 1,-0.0 -2,-0.0 0.889 123.6-103.4 -65.8 -41.3 -30.8 65.2 4.7 37 41 A G S < S+ 0 0 34 -3,-0.8 2,-0.3 1,-0.3 -1,-0.0 0.327 70.3 140.4 133.5 -2.7 -27.1 66.4 5.1 38 42 A Q - 0 0 145 1,-0.1 -4,-2.1 -5,-0.1 -1,-0.3 -0.548 54.5-117.2 -71.7 130.5 -26.2 65.9 8.8 39 43 A A E +E 33 0B 54 -2,-0.3 -6,-0.3 -6,-0.2 3,-0.1 -0.400 37.1 168.8 -67.1 135.9 -22.6 64.6 9.5 40 44 A V E S+ 0 0 68 -8,-3.3 2,-0.3 1,-0.4 -7,-0.2 0.513 70.3 20.6-120.5 -23.9 -22.5 61.1 11.2 41 45 A F E -E 32 0B 51 -9,-1.3 -9,-2.1 19,-0.1 -1,-0.4 -0.992 63.2-174.0-147.3 144.4 -18.8 60.4 10.7 42 46 A A E +E 31 0B 75 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.981 15.9 144.5-139.6 149.5 -15.7 62.6 10.0 43 47 A G E -E 30 0B 26 -13,-2.1 -13,-2.6 -2,-0.3 2,-0.4 -0.941 41.5 -99.5-164.1-176.7 -12.1 61.7 9.2 44 48 A M E -E 29 0B 104 -2,-0.3 12,-0.3 -15,-0.2 10,-0.1 -0.968 34.5-119.2-120.5 136.9 -9.0 62.7 7.3 45 49 A T - 0 0 3 -17,-2.9 10,-0.2 -2,-0.4 -24,-0.1 -0.304 28.7-152.3 -68.2 155.0 -7.8 61.1 4.1 46 50 A K E -C 54 0A 94 8,-2.9 8,-2.7 -19,-0.1 2,-0.1 -0.958 18.6-102.9-132.6 146.9 -4.4 59.3 4.1 47 51 A P E +C 53 0A 81 0, 0.0 6,-0.2 0, 0.0 3,-0.1 -0.484 32.7 169.3 -73.8 146.9 -1.8 58.7 1.4 48 52 A V E - 0 0 47 4,-2.5 5,-0.2 1,-0.2 338,-0.0 0.162 51.9-107.5-132.2 6.7 -1.4 55.2 -0.2 49 53 A G E > S+C 52 0A 42 3,-0.7 3,-2.2 336,-0.1 -1,-0.2 -0.048 89.1 68.0 89.5 169.6 0.9 56.2 -3.2 50 54 A G T 3 S- 0 0 60 1,-0.3 3,-0.1 -3,-0.1 -1,-0.0 0.673 130.5 -48.3 48.3 35.7 0.7 56.7 -7.0 51 55 A N T 3 S+ 0 0 127 1,-0.3 -27,-2.4 -27,-0.1 2,-0.3 0.119 110.8 129.7 94.1 -8.6 -1.6 59.8 -6.7 52 56 A W E < +BC 23 49A 17 -3,-2.2 -4,-2.5 -29,-0.2 -3,-0.7 -0.564 34.1 177.8 -92.2 138.7 -4.0 58.0 -4.3 53 57 A Y E -BC 22 47A 32 -31,-2.6 -31,-2.2 -2,-0.3 2,-0.3 -0.945 14.7-154.7-123.7 149.1 -5.5 58.9 -0.9 54 58 A V E -BC 21 46A 0 -8,-2.7 -8,-2.9 -2,-0.3 2,-0.4 -0.914 6.7-156.0-123.8 154.0 -7.9 56.8 1.1 55 59 A G E -B 20 0A 0 -35,-2.0 -35,-1.8 -2,-0.3 2,-0.5 -0.993 11.5-152.6-127.4 130.9 -10.5 57.6 3.7 56 60 A D E +B 19 0A 42 -2,-0.4 -37,-0.2 -12,-0.3 -12,-0.1 -0.938 24.9 163.2-109.6 124.8 -11.6 54.9 6.1 57 61 A F > + 0 0 0 -39,-2.1 3,-2.0 -2,-0.5 -38,-0.2 -0.044 28.6 132.7-126.2 28.2 -15.1 55.0 7.6 58 62 A T T 3 + 0 0 20 -40,-0.6 -1,-0.1 1,-0.3 -39,-0.1 0.809 65.7 65.0 -46.1 -42.6 -15.3 51.4 9.0 59 63 A A T 3 S+ 0 0 68 -41,-0.1 2,-0.9 -3,-0.1 -1,-0.3 0.586 73.1 99.3 -66.9 -11.9 -16.7 52.6 12.4 60 64 A L < + 0 0 8 -3,-2.0 -3,-0.1 1,-0.2 -19,-0.1 -0.699 45.2 162.8 -77.1 107.2 -19.9 53.9 10.8 61 65 A R + 0 0 112 -2,-0.9 -1,-0.2 2,-0.1 -2,-0.1 0.431 34.6 105.0-108.6 -6.4 -22.1 50.9 11.7 62 66 A V S S- 0 0 92 -3,-0.1 17,-0.1 1,-0.0 2,-0.1 -0.675 72.0-126.2 -81.3 122.6 -25.6 52.3 11.2 63 67 A P + 0 0 65 0, 0.0 2,-0.3 0, 0.0 17,-0.2 -0.404 57.4 90.6 -69.9 149.0 -27.1 51.0 8.0 64 68 A G E S- G 0 79B 29 15,-2.1 15,-2.8 -2,-0.1 2,-0.5 -0.937 77.5 -64.5 158.1-176.0 -28.4 53.5 5.4 65 69 A T E - G 0 78B 66 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.937 55.1-171.5-102.1 120.1 -27.7 55.6 2.3 66 70 A Y E - G 0 77B 10 11,-3.2 11,-2.7 -2,-0.5 2,-0.7 -0.885 24.8-129.4-117.5 151.0 -25.0 58.2 3.1 67 71 A T E -FG 33 76B 17 -34,-3.5 -34,-2.3 -2,-0.3 2,-0.5 -0.879 23.2-154.7 -98.9 118.5 -23.6 61.2 1.3 68 72 A L E -FG 32 75B 0 7,-3.4 7,-1.7 -2,-0.7 2,-0.4 -0.829 12.5-168.4 -92.8 127.1 -19.9 61.0 1.3 69 73 A T E +FG 31 74B 20 -38,-3.0 -38,-2.1 -2,-0.5 2,-0.3 -0.984 17.5 157.7-123.4 131.4 -18.3 64.5 1.0 70 74 A V E > -FG 30 73B 3 3,-1.8 3,-2.5 -2,-0.4 -40,-0.2 -0.957 69.7 -29.9-149.3 128.3 -14.5 65.2 0.3 71 75 A G T 3 S- 0 0 60 -42,-0.7 -43,-0.0 -2,-0.3 0, 0.0 -0.392 124.9 -35.9 59.8-129.2 -13.2 68.5 -1.2 72 76 A T T 3 S+ 0 0 141 -3,-0.1 -1,-0.3 2,-0.0 2,-0.2 0.255 118.4 108.5-102.2 9.6 -16.1 69.6 -3.5 73 77 A L E < - G 0 70B 37 -3,-2.5 -3,-1.8 -69,-0.1 2,-0.3 -0.619 47.4-168.3 -93.4 149.2 -16.9 66.0 -4.4 74 78 A E E + G 0 69B 142 -2,-0.2 2,-0.3 -5,-0.2 -69,-0.3 -0.966 7.5 175.1-133.5 151.2 -19.9 63.9 -3.4 75 79 A A E - 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0 0 91 -2,-0.4 12,-0.2 13,-0.1 -3,-0.0 -0.594 23.5-157.5 -71.9 126.0 -36.3 27.3 -22.6 104 108 A L B -I 114 0D 2 10,-2.6 10,-1.2 -2,-0.4 2,-0.1 -0.955 18.6-143.8-104.1 105.2 -35.7 30.2 -20.2 105 109 A P >> - 0 0 38 0, 0.0 4,-3.1 0, 0.0 3,-1.3 -0.453 16.2-119.5 -74.3 153.6 -39.2 31.5 -19.5 106 110 A E H 3> S+ 0 0 146 1,-0.2 4,-2.0 2,-0.2 6,-0.1 0.833 111.3 65.2 -59.1 -33.4 -40.0 35.3 -19.1 107 111 A D H 34 S+ 0 0 138 1,-0.2 -1,-0.2 2,-0.2 -3,-0.0 0.826 119.0 25.1 -62.7 -24.5 -41.2 34.7 -15.5 108 112 A E H <4 S+ 0 0 13 -3,-1.3 -2,-0.2 2,-0.1 -1,-0.2 0.852 133.7 32.5 -98.5 -49.6 -37.6 33.7 -14.6 109 113 A A H >< S- 0 0 0 -4,-3.1 3,-1.4 1,-0.2 -3,-0.2 0.589 84.1-163.5 -89.9 -14.4 -35.4 35.4 -17.2 110 114 A G G >< S- 0 0 22 -4,-2.0 3,-1.7 -5,-0.4 -1,-0.2 -0.342 70.8 -7.1 63.9-137.4 -37.4 38.6 -17.8 111 115 A P G 3 S+ 0 0 78 0, 0.0 -1,-0.3 0, 0.0 -5,-0.1 0.711 133.6 63.1 -65.2 -15.6 -36.4 40.6 -21.0 112 116 A W G < S+ 0 0 43 -3,-1.4 -2,-0.2 -6,-0.1 2,-0.0 0.111 76.0 128.8 -96.7 22.7 -33.5 38.2 -21.5 113 117 A A < + 0 0 30 -3,-1.7 2,-0.3 -7,-0.0 -7,-0.1 -0.333 30.0 166.8 -70.9 157.1 -35.7 35.1 -22.0 114 118 A H B -I 104 0D 19 -10,-1.2 -10,-2.6 -12,-0.1 3,-0.1 -0.958 32.9 -97.3-165.3 162.2 -35.2 32.8 -25.1 115 119 A G - 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