==== 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 3RX7 . COMPND 2 MOLECULE: CELLULASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ALICYCLOBACILLUS ACIDOCALDARIUS SUBSP. . AUTHOR S.MORERA . 530 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19515.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 356 67.2 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 . 61 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 173 32.6 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 2 2 0 1 0 2 0 0 1 1 0 3 1 1 1 1 0 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 79 0, 0.0 439,-0.2 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 113.0 -10.3 58.2 -15.4 2 6 A P - 0 0 30 0, 0.0 2,-1.3 0, 0.0 439,-0.1 -0.412 360.0-121.4 -79.1 157.3 -13.2 60.3 -13.9 3 7 A K S S+ 0 0 150 -2,-0.1 2,-0.2 19,-0.1 19,-0.0 -0.707 78.2 93.4 -95.3 75.7 -12.6 63.2 -11.5 4 8 A S S S- 0 0 36 -2,-1.3 19,-0.4 69,-0.1 2,-0.3 -0.797 83.9 -65.4-147.1-170.7 -14.7 61.7 -8.7 5 9 A I - 0 0 8 69,-0.3 2,-0.5 -2,-0.2 17,-0.2 -0.722 42.8-144.5 -85.7 139.6 -14.7 59.5 -5.5 6 10 A F E +A 21 0A 1 15,-3.3 15,-3.3 -2,-0.3 2,-0.3 -0.958 40.1 138.5-110.9 121.1 -13.8 55.8 -6.2 7 11 A Y E -A 20 0A 21 -2,-0.5 2,-1.0 13,-0.2 13,-0.1 -0.919 62.6 -69.7-151.9 175.9 -15.8 53.4 -4.0 8 12 A N - 0 0 1 11,-0.5 70,-0.4 -2,-0.3 428,-0.2 -0.692 42.9-167.3 -79.6 103.1 -17.7 50.1 -3.7 9 13 A Q S S+ 0 0 10 426,-2.0 440,-0.3 -2,-1.0 -1,-0.2 0.531 82.6 53.5 -72.6 -15.0 -20.8 51.0 -5.8 10 14 A V S S- 0 0 23 1,-0.3 2,-0.3 438,-0.1 -1,-0.2 0.873 116.0-103.8 -84.4 -46.0 -22.7 47.9 -4.7 11 15 A G - 0 0 0 66,-0.1 2,-0.3 73,-0.0 -1,-0.3 -0.958 23.8 -86.9 151.7-174.3 -22.3 48.7 -1.0 12 16 A Y E -d 79 0B 0 66,-2.4 68,-2.3 -2,-0.3 2,-0.3 -0.956 34.4-116.6-134.0 145.9 -20.5 48.0 2.3 13 17 A L E > -d 80 0B 6 -2,-0.3 3,-0.8 4,-0.3 68,-0.2 -0.648 22.6-123.5 -84.4 146.4 -21.3 45.5 5.0 14 18 A I T 3 S+ 0 0 43 66,-0.7 -1,-0.1 -2,-0.3 67,-0.1 0.911 115.6 31.8 -48.5 -51.4 -22.3 46.8 8.5 15 19 A S T 3 S+ 0 0 82 66,-0.2 -1,-0.3 2,-0.1 2,-0.1 0.415 107.3 97.7 -90.0 -1.4 -19.4 44.8 10.1 16 20 A G S < S- 0 0 13 -3,-0.8 2,-0.2 1,-0.1 -4,-0.0 -0.271 84.6 -85.6 -88.0 173.6 -17.1 45.0 7.0 17 21 A D - 0 0 53 -2,-0.1 2,-0.5 42,-0.0 -4,-0.3 -0.546 42.1-155.5 -76.2 136.4 -14.1 47.2 6.1 18 22 A K + 0 0 0 -2,-0.2 39,-2.1 -6,-0.1 40,-0.5 -0.969 22.0 159.4-124.7 115.8 -15.2 50.5 4.5 19 23 A R E - B 0 56A 57 -2,-0.5 -11,-0.5 37,-0.2 2,-0.3 -0.980 18.2-173.1-140.0 147.1 -12.9 52.4 2.2 20 24 A F E -AB 7 55A 0 35,-1.6 35,-1.8 -2,-0.3 2,-0.3 -0.908 14.6-146.4-129.5 157.8 -13.1 55.1 -0.6 21 25 A W E +AB 6 54A 1 -15,-3.3 -15,-3.3 -2,-0.3 2,-0.3 -0.946 14.3 178.1-129.1 150.0 -10.3 56.4 -2.9 22 26 A I E - B 0 53A 2 31,-2.2 31,-2.3 -2,-0.3 2,-0.6 -0.981 35.6-117.5-146.9 142.8 -9.6 59.8 -4.5 23 27 A Q E + B 0 52A 76 -19,-0.4 2,-0.3 -2,-0.3 29,-0.2 -0.765 57.7 160.9 -79.3 120.6 -6.8 61.1 -6.6 24 28 A A - 0 0 24 27,-2.6 27,-0.1 -2,-0.6 -2,-0.0 -0.947 52.8-142.0-145.2 168.9 -5.3 63.8 -4.4 25 29 A H S S- 0 0 161 -2,-0.3 -1,-0.1 1,-0.3 27,-0.1 0.622 86.6 -9.6-100.0 -27.5 -2.3 65.9 -3.6 26 30 A E S S- 0 0 110 20,-0.0 -1,-0.3 27,-0.0 19,-0.1 -0.946 94.6 -55.8-164.0 170.5 -2.5 65.9 0.3 27 31 A P - 0 0 62 0, 0.0 19,-0.1 0, 0.0 17,-0.0 -0.317 52.2-171.8 -64.0 142.4 -4.9 64.7 3.1 28 32 A Q - 0 0 53 -4,-0.0 17,-2.4 -3,-0.0 15,-0.0 -0.987 25.4-111.5-130.8 143.8 -8.4 66.2 3.0 29 33 A P E -E 44 0B 94 0, 0.0 42,-0.7 0, 0.0 2,-0.3 -0.384 36.5-169.8 -70.3 153.7 -11.2 66.0 5.5 30 34 A F E -EF 43 70B 8 13,-2.4 13,-1.9 40,-0.2 2,-0.3 -0.973 6.4-160.9-141.6 157.6 -14.2 63.9 4.5 31 35 A A E -EF 42 69B 10 38,-2.4 38,-3.0 -2,-0.3 2,-0.5 -0.977 12.3-146.1-140.3 151.4 -17.7 63.4 5.9 32 36 A L E -EF 41 68B 0 9,-2.4 8,-3.2 -2,-0.3 9,-1.5 -0.977 27.5-174.5-116.6 127.8 -20.5 60.9 5.7 33 37 A R E -EF 39 67B 81 34,-2.5 34,-3.4 -2,-0.5 6,-0.2 -0.958 27.8-112.2-127.6 150.9 -24.0 62.3 5.9 34 38 A T > - 0 0 26 4,-2.2 3,-1.1 -2,-0.3 32,-0.1 -0.160 51.4 -93.7 -64.8 163.6 -27.6 61.0 6.1 35 39 A P T 3 S+ 0 0 90 0, 0.0 -1,-0.1 0, 0.0 31,-0.1 0.691 129.6 57.8 -61.6 -12.1 -29.8 61.8 2.9 36 40 A E T 3 S- 0 0 155 2,-0.1 -3,-0.0 0, 0.0 -2,-0.0 0.803 122.9-106.0 -80.3 -33.1 -31.0 65.0 4.8 37 41 A G < + 0 0 34 -3,-1.1 2,-0.2 1,-0.3 29,-0.0 0.223 69.3 141.9 126.7 -11.5 -27.3 66.2 5.2 38 42 A Q - 0 0 145 -5,-0.1 -4,-2.2 1,-0.1 -1,-0.3 -0.434 53.1-120.7 -63.9 127.1 -26.5 65.6 8.9 39 43 A A E +E 33 0B 53 -6,-0.2 -6,-0.3 -2,-0.2 3,-0.1 -0.472 36.4 169.1 -69.6 135.0 -22.9 64.4 9.4 40 44 A V E + 0 0 71 -8,-3.2 2,-0.3 1,-0.4 -7,-0.2 0.544 68.6 24.4-117.8 -27.4 -22.6 61.0 11.1 41 45 A F E -E 32 0B 49 -9,-1.5 -9,-2.4 19,-0.1 -1,-0.4 -0.995 60.2-176.5-142.1 147.8 -18.9 60.3 10.5 42 46 A A E +E 31 0B 78 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.995 15.8 144.6-144.3 142.4 -15.8 62.5 9.8 43 47 A G E -E 30 0B 24 -13,-1.9 -13,-2.4 -2,-0.3 2,-0.4 -0.926 41.5-100.0-159.2-178.1 -12.1 61.6 9.1 44 48 A M E -E 29 0B 103 -2,-0.3 12,-0.3 -15,-0.2 10,-0.1 -0.958 33.4-120.5-117.5 136.4 -9.0 62.5 7.2 45 49 A T - 0 0 3 -17,-2.4 10,-0.2 -2,-0.4 -24,-0.1 -0.312 29.1-153.6 -67.6 154.2 -7.8 60.9 3.9 46 50 A K E -C 54 0A 92 8,-2.6 8,-2.5 -19,-0.1 2,-0.1 -0.964 19.6-101.3-133.3 145.9 -4.4 59.2 4.0 47 51 A P E +C 53 0A 83 0, 0.0 6,-0.2 0, 0.0 3,-0.1 -0.431 34.3 169.1 -70.6 149.1 -1.8 58.6 1.2 48 52 A V E - 0 0 49 4,-2.3 5,-0.2 1,-0.2 2,-0.1 0.251 52.4 -95.5-136.3 4.2 -1.4 55.1 -0.3 49 53 A G E > S+C 52 0A 40 3,-0.8 3,-2.0 336,-0.1 -1,-0.2 -0.107 92.3 56.7 100.6 162.8 0.8 55.8 -3.4 50 54 A G T 3 S- 0 0 60 1,-0.3 3,-0.1 -3,-0.1 334,-0.0 0.718 129.6 -47.9 43.0 46.9 0.7 56.6 -7.1 51 55 A N T 3 S+ 0 0 124 1,-0.2 -27,-2.6 -27,-0.1 -1,-0.3 0.137 110.3 128.7 86.0 -10.4 -1.6 59.7 -6.8 52 56 A W E < +BC 23 49A 17 -3,-2.0 -4,-2.3 -29,-0.2 -3,-0.8 -0.558 34.7 179.4 -90.2 141.0 -4.1 57.9 -4.5 53 57 A Y E -BC 22 47A 31 -31,-2.3 -31,-2.2 -2,-0.3 2,-0.3 -0.943 13.5-154.2-128.1 147.4 -5.5 58.8 -1.1 54 58 A V E -BC 21 46A 0 -8,-2.5 -8,-2.6 -2,-0.3 2,-0.4 -0.931 6.9-155.1-124.1 152.4 -8.0 56.6 0.9 55 59 A G E -B 20 0A 0 -35,-1.8 -35,-1.6 -2,-0.3 2,-0.6 -0.993 12.3-150.7-126.5 128.0 -10.6 57.4 3.5 56 60 A D E +B 19 0A 43 -2,-0.4 -37,-0.2 -12,-0.3 3,-0.2 -0.905 24.9 164.4-105.7 117.1 -11.6 54.7 6.0 57 61 A F > + 0 0 0 -39,-2.1 3,-1.7 -2,-0.6 -38,-0.2 -0.051 29.9 131.1-118.5 31.4 -15.1 54.8 7.4 58 62 A T T 3 + 0 0 19 -40,-0.5 -1,-0.1 1,-0.3 -39,-0.1 0.817 65.1 64.1 -50.8 -40.3 -15.2 51.2 8.9 59 63 A A T 3 S+ 0 0 69 -3,-0.2 2,-0.7 -41,-0.1 -1,-0.3 0.602 73.9 98.3 -67.8 -14.5 -16.6 52.5 12.3 60 64 A L < + 0 0 8 -3,-1.7 -3,-0.1 1,-0.2 -19,-0.1 -0.682 45.6 163.2 -74.3 110.5 -19.9 53.8 10.7 61 65 A R + 0 0 116 -2,-0.7 -1,-0.2 2,-0.1 -47,-0.1 0.403 34.3 105.2-113.7 -2.2 -22.1 50.7 11.6 62 66 A V S S- 0 0 91 1,-0.0 2,-0.1 -48,-0.0 17,-0.1 -0.696 71.7-125.5 -83.4 123.1 -25.6 52.2 11.2 63 67 A P + 0 0 66 0, 0.0 2,-0.3 0, 0.0 17,-0.2 -0.422 57.9 93.1 -70.1 146.9 -27.2 50.8 7.9 64 68 A G E S- G 0 79B 31 15,-1.9 15,-2.8 -2,-0.1 2,-0.5 -0.953 76.7 -66.8 162.4-174.3 -28.5 53.3 5.4 65 69 A T E - G 0 78B 66 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.944 54.4-168.3-105.3 122.7 -27.7 55.4 2.2 66 70 A Y E - G 0 77B 9 11,-3.1 11,-2.8 -2,-0.5 2,-0.6 -0.900 24.3-132.1-119.6 148.2 -25.1 58.0 3.0 67 71 A T E -FG 33 76B 18 -34,-3.4 -34,-2.5 -2,-0.3 2,-0.6 -0.875 23.9-156.6 -95.8 116.5 -23.7 61.0 1.1 68 72 A L E -FG 32 75B 0 7,-3.5 7,-2.0 -2,-0.6 2,-0.4 -0.879 12.1-168.8 -95.0 124.5 -19.9 60.8 1.2 69 73 A T E +FG 31 74B 20 -38,-3.0 -38,-2.4 -2,-0.6 2,-0.3 -0.979 16.5 164.0-121.1 134.7 -18.4 64.3 0.8 70 74 A V E > -FG 30 73B 2 3,-1.8 3,-3.0 -2,-0.4 -40,-0.2 -0.957 68.8 -39.5-147.2 124.4 -14.7 65.0 0.1 71 75 A G T 3 S- 0 0 60 -42,-0.7 -43,-0.0 -2,-0.3 0, 0.0 -0.298 125.4 -26.8 54.5-124.0 -13.5 68.4 -1.2 72 76 A T T 3 S+ 0 0 135 -3,-0.1 2,-0.3 2,-0.0 -1,-0.3 0.184 118.7 104.2-101.2 13.4 -16.1 69.4 -3.8 73 77 A L E < - G 0 70B 33 -3,-3.0 -3,-1.8 -69,-0.1 2,-0.3 -0.741 48.0-169.2-101.1 151.0 -17.0 65.8 -4.6 74 78 A E E + G 0 69B 141 -2,-0.3 2,-0.3 -5,-0.2 -69,-0.3 -0.982 6.3 175.4-135.1 145.8 -20.1 63.8 -3.5 75 79 A A E - 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0 0 93 -2,-0.4 12,-0.2 13,-0.1 -3,-0.0 -0.616 24.3-159.7 -73.1 127.5 -36.4 26.9 -22.3 104 108 A L B -I 114 0D 3 10,-2.8 10,-1.4 -2,-0.4 2,-0.1 -0.951 17.7-146.7-106.2 104.3 -35.8 29.9 -20.1 105 109 A P >> - 0 0 42 0, 0.0 4,-2.9 0, 0.0 3,-1.1 -0.356 18.3-117.1 -75.5 158.6 -39.3 31.3 -19.4 106 110 A E H 3> S+ 0 0 149 1,-0.2 4,-1.9 2,-0.2 6,-0.1 0.819 111.2 65.2 -60.7 -33.6 -40.2 35.1 -19.0 107 111 A D H 34 S+ 0 0 138 1,-0.2 -1,-0.2 2,-0.2 -3,-0.0 0.814 118.7 24.7 -64.8 -21.9 -41.3 34.6 -15.4 108 112 A E H <4 S+ 0 0 13 -3,-1.1 -2,-0.2 2,-0.1 -1,-0.2 0.842 133.6 32.6-101.3 -47.0 -37.7 33.6 -14.5 109 113 A A H >< S- 0 0 0 -4,-2.9 3,-1.5 1,-0.2 -3,-0.2 0.499 83.7-164.5 -93.1 -10.8 -35.5 35.3 -17.2 110 114 A G G >< S- 0 0 22 -4,-1.9 3,-1.6 -5,-0.3 -1,-0.2 -0.269 70.9 -6.0 57.9-136.8 -37.5 38.4 -17.9 111 115 A P G 3 S+ 0 0 78 0, 0.0 -1,-0.2 0, 0.0 -5,-0.1 0.688 132.8 62.6 -63.5 -16.5 -36.5 40.3 -21.1 112 116 A W G < S+ 0 0 44 -3,-1.5 -2,-0.2 -6,-0.1 358,-0.0 0.112 78.1 130.0 -95.3 21.6 -33.5 37.9 -21.7 113 117 A A < + 0 0 30 -3,-1.6 2,-0.3 -7,-0.1 -7,-0.1 -0.306 29.0 163.0 -71.2 157.4 -35.9 34.8 -22.0 114 118 A H B -I 104 0D 19 -10,-1.4 -10,-2.8 -12,-0.1 3,-0.1 -0.959 34.9 -99.0-170.1 160.3 -35.5 32.4 -25.0 115 119 A G - 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