==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-JAN-12 4AEF . COMPND 2 MOLECULE: NEOPULLULANASE (ALPHA-AMYLASE II); . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS FURIOSUS; . AUTHOR H.-N.SONG,T.-Y.JUNG,S.-M.YOON,S.-J.YANG,K.-H.PARK,E.-J.WOO . 1272 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 50246.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 900 70.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 64 5.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 292 23.0 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 . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 19 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 3 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 114 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 147 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 233 18.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 23 1.8 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 4 2 4 1 2 4 0 0 4 0 4 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 2 4 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 PARALLEL BRIDGES PER LADDER . 7 7 10 4 8 4 4 6 2 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 . 7 2 4 2 4 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 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 M 0 0 82 0, 0.0 21,-2.3 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 148.0 -83.1 -23.4 -23.4 2 2 A Y E -A 21 0A 53 19,-0.2 2,-0.4 77,-0.1 19,-0.2 -0.996 360.0-176.0-137.6 142.1 -83.8 -24.3 -19.8 3 3 A K E -A 20 0A 103 17,-2.2 17,-2.9 -2,-0.4 2,-1.1 -0.980 28.7-130.5-143.6 128.1 -86.8 -23.6 -17.7 4 4 A L E -A 19 0A 52 -2,-0.4 15,-0.2 15,-0.2 3,-0.1 -0.661 29.1-177.9 -75.0 101.4 -87.4 -24.4 -14.0 5 5 A V E - 0 0 53 13,-1.6 2,-0.3 -2,-1.1 -1,-0.2 0.817 53.1 -41.4 -74.8 -32.7 -90.8 -26.0 -14.4 6 6 A S E -A 18 0A 56 12,-1.2 12,-2.6 -3,-0.1 2,-0.3 -0.984 51.0-102.2-175.0-175.7 -91.5 -26.6 -10.7 7 7 A F E -A 17 0A 58 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.966 25.1-175.0-130.2 144.8 -90.3 -27.6 -7.2 8 8 A R E -A 16 0A 130 8,-1.9 8,-2.1 -2,-0.3 -2,-0.0 -0.978 32.3-100.5-138.4 150.7 -90.8 -30.8 -5.3 9 9 A D E -A 15 0A 148 -2,-0.3 2,-0.3 6,-0.2 6,-0.3 -0.220 35.5-165.7 -64.1 161.0 -89.9 -31.9 -1.7 10 10 A S E > -A 14 0A 25 4,-2.1 4,-1.4 1,-0.1 105,-0.0 -0.922 25.3-150.4-154.4 123.5 -86.8 -34.0 -1.2 11 11 A E T 4 S+ 0 0 137 -2,-0.3 104,-3.0 2,-0.2 4,-0.1 0.626 103.3 40.8 -69.2 -9.6 -85.8 -35.9 1.9 12 12 A I T 4 S+ 0 0 19 102,-0.2 104,-2.3 103,-0.2 105,-0.3 0.877 127.3 22.7-100.9 -57.1 -82.2 -35.3 0.7 13 13 A F T 4 S- 0 0 25 102,-0.1 2,-2.7 1,-0.1 48,-0.2 0.251 96.0-121.0 -97.4 11.5 -81.9 -31.7 -0.5 14 14 A G E < S-A 10 0A 3 -4,-1.4 -4,-2.1 99,-0.1 2,-0.3 -0.408 90.9 -0.3 80.8 -64.2 -84.9 -30.3 1.3 15 15 A R E -A 9 0A 32 -2,-2.7 46,-0.5 -6,-0.3 2,-0.3 -0.983 69.1-156.9-153.0 152.6 -86.3 -29.4 -2.1 16 16 A V E -A 8 0A 4 -8,-2.1 -8,-1.9 -2,-0.3 2,-0.5 -0.946 20.6-121.0-132.0 153.1 -85.1 -29.7 -5.7 17 17 A A E -AB 7 59A 0 42,-2.8 42,-3.1 -2,-0.3 2,-1.1 -0.827 16.7-141.3 -97.1 127.6 -86.0 -27.9 -8.9 18 18 A E E -AB 6 58A 24 -12,-2.6 -13,-1.6 -2,-0.5 -12,-1.2 -0.783 32.7-169.9 -86.5 102.4 -87.5 -30.0 -11.7 19 19 A V E -AB 4 57A 0 38,-3.0 38,-2.8 -2,-1.1 2,-0.5 -0.826 16.4-145.6-107.1 139.4 -85.7 -28.3 -14.6 20 20 A E E -AB 3 56A 38 -17,-2.9 -17,-2.2 -2,-0.4 2,-0.4 -0.860 13.7-171.7-103.8 123.7 -86.4 -28.7 -18.3 21 21 A F E +AB 2 55A 0 34,-2.6 34,-2.1 -2,-0.5 2,-0.3 -0.896 17.6 150.7-112.7 142.4 -83.6 -28.6 -20.9 22 22 A S E + B 0 54A 8 -21,-2.3 2,-0.3 -2,-0.4 32,-0.2 -0.991 17.2 178.0-165.7 160.8 -84.1 -28.5 -24.7 23 23 A L E - B 0 53A 12 30,-1.5 30,-2.0 -2,-0.3 3,-0.1 -0.969 50.9 -64.3-164.3 155.9 -82.8 -27.4 -28.1 24 24 A I E - B 0 52A 88 -2,-0.3 2,-0.4 28,-0.3 28,-0.3 -0.228 58.4-119.1 -50.2 117.3 -83.7 -27.7 -31.8 25 25 A R + 0 0 86 26,-1.4 -1,-0.1 1,-0.1 5,-0.0 -0.456 51.9 149.1 -65.0 114.9 -83.4 -31.4 -32.7 26 26 A E + 0 0 148 -2,-0.4 2,-0.3 -3,-0.1 -1,-0.1 -0.387 50.2 32.1-147.6 62.9 -80.8 -31.8 -35.4 27 27 A G S S- 0 0 13 1,-0.1 3,-0.1 3,-0.0 43,-0.0 -0.950 84.4 -83.1 179.9-159.7 -79.1 -35.2 -35.1 28 28 A S S S+ 0 0 61 1,-0.4 2,-0.3 -2,-0.3 -1,-0.1 0.722 101.1 2.1-105.2 -33.3 -79.3 -38.9 -34.2 29 29 A Y - 0 0 20 -3,-0.1 42,-2.5 18,-0.0 -1,-0.4 -0.987 62.5-166.4-153.5 156.1 -78.7 -38.7 -30.4 30 30 A A E -DE 46 70B 0 16,-0.5 16,-2.1 -2,-0.3 2,-0.3 -0.997 2.7-165.5-148.8 151.8 -78.2 -36.1 -27.7 31 31 A Y E -DE 45 69B 0 38,-2.2 38,-2.0 -2,-0.3 2,-0.4 -0.983 23.4-122.0-139.0 149.9 -77.1 -35.7 -24.1 32 32 A L E - E 0 68B 0 12,-2.6 12,-0.4 -2,-0.3 2,-0.4 -0.729 31.2-166.0 -87.9 135.5 -77.2 -33.1 -21.4 33 33 A L E + E 0 67B 4 34,-2.7 34,-2.2 -2,-0.4 2,-0.3 -0.955 22.3 128.9-124.4 144.2 -73.8 -32.1 -20.0 34 34 A G E > >S- E 0 66B 0 -2,-0.4 5,-3.1 32,-0.3 3,-1.4 -0.967 70.9 -80.7-171.9-178.8 -73.0 -30.1 -16.9 35 35 A D T 3 5S+ 0 0 9 30,-1.3 398,-0.4 -2,-0.3 3,-0.3 0.656 117.9 75.3 -73.3 -11.3 -70.9 -30.0 -13.7 36 36 A F T 3 5S+ 0 0 1 29,-0.4 -1,-0.3 1,-0.2 400,-0.2 0.663 116.7 15.4 -72.6 -15.5 -73.6 -32.3 -12.3 37 37 A N T X 5S- 0 0 2 -3,-1.4 3,-0.8 394,-0.1 -1,-0.2 0.069 111.4-104.8-142.7 24.1 -72.1 -35.2 -14.3 38 38 A A T 3 5S- 0 0 2 -3,-0.3 -3,-0.2 1,-0.2 -2,-0.0 0.826 71.5 -67.4 53.9 35.8 -68.7 -33.7 -15.3 39 39 A F T 3 S-EG 30 73B 27 3,-2.0 3,-0.8 -2,-0.5 -40,-0.2 -0.969 77.3 -19.7-116.8 115.6 -75.2 -33.8 -30.3 71 71 A D T 3 S- 0 0 75 -42,-2.5 -1,-0.1 -2,-0.5 -41,-0.1 0.798 132.0 -50.1 58.6 26.3 -74.0 -36.9 -32.1 72 72 A G T 3 S+ 0 0 38 1,-0.2 2,-0.4 -43,-0.2 -1,-0.3 0.713 111.7 120.6 86.5 20.8 -70.9 -36.8 -29.8 73 73 A K E < -G 70 0B 123 -3,-0.8 -3,-2.0 2,-0.0 2,-0.2 -0.975 67.3-116.7-125.3 129.8 -70.0 -33.1 -30.3 74 74 A F E +G 69 0B 36 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.417 43.7 175.8 -61.1 120.7 -69.9 -30.5 -27.6 75 75 A V E -G 68 0B 53 -7,-3.6 -7,-3.0 -2,-0.2 2,-0.1 -0.997 24.3-129.2-135.7 137.2 -72.5 -27.9 -28.4 76 76 A L - 0 0 38 -2,-0.4 -9,-0.1 -9,-0.2 21,-0.1 -0.415 37.6 -93.7 -81.6 156.2 -73.7 -24.7 -26.6 77 77 A D > - 0 0 0 -11,-0.2 3,-1.1 1,-0.2 -1,-0.1 -0.580 34.2-156.0 -69.7 107.0 -77.3 -23.9 -25.8 78 78 A P T 3 S+ 0 0 74 0, 0.0 -1,-0.2 0, 0.0 -55,-0.1 0.771 90.2 49.1 -57.4 -27.4 -78.3 -21.7 -28.8 79 79 A D T 3 S+ 0 0 98 1,-0.1 -77,-0.1 -3,-0.0 -2,-0.1 0.622 93.0 84.3 -88.4 -15.8 -81.1 -20.0 -26.8 80 80 A N < - 0 0 11 -3,-1.1 -3,-0.1 1,-0.1 -1,-0.1 -0.801 51.2-174.2 -96.8 110.9 -79.1 -19.2 -23.7 81 81 A P + 0 0 113 0, 0.0 2,-1.1 0, 0.0 -1,-0.1 0.674 63.4 94.5 -72.8 -18.6 -77.1 -15.9 -23.9 82 82 A E + 0 0 73 17,-0.2 17,-2.2 2,-0.0 2,-0.2 -0.660 53.0 155.6 -81.2 99.4 -75.4 -16.6 -20.6 83 83 A R E +H 98 0B 82 -2,-1.1 2,-0.3 15,-0.2 15,-0.2 -0.686 11.6 169.7-115.0 171.3 -72.1 -18.3 -21.4 84 84 A R E -H 97 0B 89 13,-1.7 13,-3.0 -2,-0.2 2,-0.7 -0.888 40.2-100.9-179.6 147.0 -68.9 -18.4 -19.4 85 85 A V E -H 96 0B 81 11,-0.3 2,-0.5 -2,-0.3 11,-0.3 -0.712 39.0-165.1 -81.9 113.9 -65.6 -20.2 -19.2 86 86 A Y E -H 95 0B 14 9,-2.3 9,-1.6 -2,-0.7 2,-0.4 -0.846 6.3-170.7-100.5 132.0 -65.8 -22.9 -16.6 87 87 A T E +H 94 0B 57 -2,-0.5 2,-0.3 7,-0.2 7,-0.2 -0.985 19.5 168.2-132.4 136.0 -62.6 -24.5 -15.4 88 88 A R E > > -H 93 0B 31 5,-2.6 5,-2.7 -2,-0.4 3,-1.5 -0.847 11.5-172.3-140.7 98.7 -61.8 -27.5 -13.2 89 89 A K G > 5S+ 0 0 42 -2,-0.3 3,-1.9 1,-0.3 -1,-0.1 0.797 78.9 83.2 -60.5 -27.2 -58.1 -28.5 -13.2 90 90 A G G 3 5S+ 0 0 2 1,-0.3 -1,-0.3 2,-0.1 342,-0.0 0.783 114.1 11.7 -46.7 -34.8 -59.4 -31.6 -11.3 91 91 A Y G < 5S- 0 0 32 -3,-1.5 -1,-0.3 2,-0.1 -2,-0.2 -0.139 113.6-102.1-138.9 39.6 -60.3 -33.2 -14.6 92 92 A K T < 5 + 0 0 139 -3,-1.9 2,-0.5 1,-0.2 -3,-0.2 0.806 66.3 156.7 42.6 47.6 -58.5 -30.9 -17.0 93 93 A F E < + H 0 88B 22 -5,-2.7 -5,-2.6 2,-0.0 -1,-0.2 -0.868 4.3 148.7-103.5 130.0 -61.7 -29.0 -18.0 94 94 A H E + H 0 87B 31 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.604 27.8 100.6-162.9 94.1 -61.4 -25.5 -19.4 95 95 A R E - 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