==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 14-NOV-02 1J0I . COMPND 2 MOLECULE: NEOPULLULANASE; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS STEAROTHERMOPHILUS; . AUTHOR H.HONDOH,T.KURIKI,Y.MATSUURA . 1176 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 43015.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 805 68.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 60 5.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 196 16.7 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 . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 11 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 105 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 142 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 228 19.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 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 5 2 0 1 0 2 0 3 3 2 3 0 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 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 . 11 2 6 9 7 0 3 3 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 . 4 0 0 2 4 0 2 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 33 0, 0.0 2,-0.9 0, 0.0 33,-0.1 0.000 360.0 360.0 360.0 139.7 21.5 12.9 13.4 2 2 A R > - 0 0 73 1,-0.2 3,-1.1 28,-0.1 4,-0.5 -0.781 360.0-174.0 -92.6 104.9 24.1 12.8 16.2 3 3 A K G > S+ 0 0 65 -2,-0.9 3,-1.0 1,-0.2 -1,-0.2 0.817 81.0 66.7 -65.4 -31.9 25.8 9.5 16.2 4 4 A E G 3 S+ 0 0 18 1,-0.2 -1,-0.2 652,-0.1 -2,-0.0 0.710 103.1 47.8 -63.4 -19.4 27.8 10.4 19.4 5 5 A A G < S+ 0 0 0 -3,-1.1 2,-0.3 25,-0.0 -1,-0.2 0.591 89.0 97.6 -97.2 -13.3 24.5 10.4 21.3 6 6 A I < + 0 0 5 -3,-1.0 2,-0.3 -4,-0.5 23,-0.2 -0.623 53.9 172.5 -80.6 131.3 23.1 7.1 20.0 7 7 A Y B +A 28 0A 30 21,-2.5 21,-1.8 -2,-0.3 2,-0.3 -0.988 18.6 142.2-151.0 143.1 23.6 4.2 22.4 8 8 A H - 0 0 4 -2,-0.3 19,-0.1 19,-0.2 7,-0.0 -0.923 11.3-178.1-167.2 143.4 22.8 0.6 23.1 9 9 A R - 0 0 37 -2,-0.3 2,-2.7 2,-0.2 5,-0.4 -0.850 40.5-110.0-153.8 116.1 24.7 -2.4 24.5 10 10 A P S S+ 0 0 15 0, 0.0 2,-0.3 0, 0.0 15,-0.0 -0.112 88.0 50.0 -41.3 54.8 23.1 -6.0 24.8 11 11 A A S >> S+ 0 0 16 -2,-2.7 3,-1.8 5,-0.0 4,-1.1 -0.958 86.8 22.9-173.0-177.2 22.8 -6.1 28.6 12 12 A D T 34 S- 0 0 37 -2,-0.3 3,-0.2 1,-0.3 396,-0.1 -0.110 124.6 -10.3 46.6-123.4 21.7 -4.4 31.8 13 13 A N T 34 S+ 0 0 5 394,-0.3 -1,-0.3 1,-0.2 3,-0.2 0.607 135.1 58.2 -81.7 -13.4 18.9 -1.9 31.2 14 14 A F T <4 S+ 0 0 12 -3,-1.8 12,-2.7 -5,-0.4 2,-0.3 0.711 117.2 17.4 -89.8 -23.5 19.2 -1.9 27.4 15 15 A A E < S+B 25 0A 4 -4,-1.1 2,-0.3 10,-0.2 -1,-0.3 -0.893 77.9 130.3-153.6 117.9 18.6 -5.6 26.7 16 16 A Y E -B 24 0A 18 8,-1.9 8,-3.5 -2,-0.3 2,-0.4 -0.991 54.4 -98.7-163.1 160.7 17.0 -8.1 29.0 17 17 A A E -B 23 0A 13 -2,-0.3 109,-0.5 6,-0.2 6,-0.3 -0.697 22.2-169.1 -85.3 136.0 14.3 -10.7 29.3 18 18 A Y E S- 0 0 73 4,-2.9 2,-0.3 1,-0.4 -1,-0.2 0.756 74.8 -17.6 -91.9 -31.3 11.1 -9.5 30.9 19 19 A D E > S-B 22 0A 53 3,-1.3 3,-0.6 -3,-0.1 -1,-0.4 -0.893 95.1 -63.1-156.9-178.4 9.8 -13.0 31.2 20 20 A S T 3 S+ 0 0 38 -2,-0.3 102,-0.1 1,-0.2 100,-0.1 0.550 131.3 18.2 -54.6 -11.0 10.4 -16.5 29.8 21 21 A E T 3 S+ 0 0 101 1,-0.1 2,-0.4 100,-0.1 -1,-0.2 0.453 108.8 79.4-140.6 -3.0 9.5 -15.4 26.3 22 22 A T E < -B 19 0A 2 -3,-0.6 -4,-2.9 54,-0.2 -3,-1.3 -0.923 52.8-162.5-117.1 135.4 9.6 -11.7 26.0 23 23 A L E -BC 17 75A 0 52,-2.4 52,-1.8 -2,-0.4 2,-0.4 -0.888 8.9-147.6-112.5 145.2 12.7 -9.5 25.6 24 24 A H E -BC 16 74A 6 -8,-3.5 -8,-1.9 -2,-0.4 2,-0.4 -0.904 15.0-171.4-110.1 140.6 12.8 -5.8 26.2 25 25 A L E -BC 15 73A 0 48,-2.1 48,-1.1 -2,-0.4 2,-0.3 -0.999 1.8-173.5-135.4 131.2 15.1 -3.6 24.2 26 26 A R E - C 0 72A 6 -12,-2.7 2,-0.3 -2,-0.4 46,-0.2 -0.810 5.6-174.8-119.6 164.6 16.0 0.0 24.7 27 27 A L E - C 0 71A 0 44,-1.1 44,-3.1 -2,-0.3 2,-0.4 -0.971 10.5-153.0-152.6 142.8 17.9 2.6 22.8 28 28 A R E +AC 7 70A 7 -21,-1.8 -21,-2.5 -2,-0.3 2,-0.3 -0.987 17.9 169.6-126.6 139.2 18.8 6.2 23.7 29 29 A T E - C 0 69A 0 40,-1.9 40,-2.0 -2,-0.4 2,-0.2 -0.785 48.3 -64.7-133.2 175.3 19.4 9.0 21.3 30 30 A K E > - C 0 68A 46 -28,-0.3 3,-2.7 -2,-0.3 4,-0.5 -0.479 69.9 -90.8 -67.4 133.7 19.8 12.8 21.6 31 31 A K T 3 S- 0 0 58 36,-2.5 -1,-0.1 1,-0.3 37,-0.1 -0.182 107.0 -5.3 -49.1 123.0 16.6 14.4 22.8 32 32 A D T 3 S+ 0 0 115 2,-0.2 -1,-0.3 1,-0.1 -2,-0.1 0.589 102.8 112.4 66.4 13.1 14.4 15.3 19.8 33 33 A D S < S+ 0 0 30 -3,-2.7 2,-0.4 1,-0.1 -2,-0.1 0.704 71.6 49.1 -87.3 -20.1 17.1 14.3 17.4 34 34 A I - 0 0 4 -4,-0.5 56,-0.2 1,-0.1 -2,-0.2 -0.971 58.4-163.8-124.3 134.8 15.2 11.3 15.9 35 35 A D S S+ 0 0 104 54,-2.2 2,-0.3 -2,-0.4 55,-0.2 0.897 77.9 1.9 -80.1 -44.5 11.6 11.3 14.7 36 36 A R E -E 89 0B 122 53,-1.2 53,-2.4 24,-0.0 2,-0.4 -0.987 57.2-159.8-144.6 154.4 11.2 7.5 14.7 37 37 A V E -EF 88 59B 1 22,-0.5 22,-3.8 -2,-0.3 2,-0.4 -0.999 8.4-164.9-134.7 135.0 13.1 4.4 15.6 38 38 A E E -EF 87 58B 31 49,-2.3 49,-2.7 -2,-0.4 2,-0.5 -0.971 18.5-131.4-121.9 137.8 12.4 0.9 14.3 39 39 A L E -EF 86 57B 0 18,-4.1 18,-2.5 -2,-0.4 2,-0.5 -0.759 16.7-153.7 -86.9 128.6 13.8 -2.2 15.8 40 40 A L E +EF 85 56B 0 45,-2.2 45,-2.1 -2,-0.5 2,-0.3 -0.898 30.4 160.2 -99.9 129.0 15.2 -4.5 13.2 41 41 A H E +EF 84 55B 17 14,-1.9 14,-2.6 -2,-0.5 2,-0.3 -0.998 13.2 143.1-153.3 156.6 15.1 -8.2 14.4 42 42 A G E -E 83 0B 1 41,-1.4 41,-2.0 -2,-0.3 12,-0.2 -0.974 53.6 -74.6-176.6 169.5 15.2 -11.8 13.4 43 43 A D > - 0 0 3 10,-0.4 3,-1.6 -2,-0.3 10,-0.2 -0.635 41.6-131.6 -77.2 135.4 16.4 -15.3 14.3 44 44 A P T 3 S+ 0 0 14 0, 0.0 -1,-0.1 0, 0.0 67,-0.1 0.624 105.6 43.8 -65.5 -8.8 20.1 -15.5 13.7 45 45 A Y T 3 S+ 0 0 60 834,-0.1 2,-1.1 36,-0.1 835,-0.1 0.220 81.9 109.9-119.2 13.9 19.6 -18.8 11.8 46 46 A D < + 0 0 27 -3,-1.6 7,-3.0 7,-0.2 2,-0.4 -0.773 42.9 156.0 -94.8 97.4 16.6 -17.9 9.8 47 47 A W B +J 52 0C 89 -2,-1.1 2,-0.3 5,-0.2 5,-0.2 -0.945 18.3 173.8-125.3 146.4 17.8 -17.7 6.2 48 48 A Q S S- 0 0 110 3,-1.5 3,-0.5 -2,-0.4 -2,-0.0 -0.924 76.2 -1.3-151.8 120.5 16.0 -18.1 2.8 49 49 A N S S- 0 0 168 -2,-0.3 3,-0.1 1,-0.2 -1,-0.1 0.939 129.7 -58.7 63.5 47.7 17.6 -17.5 -0.5 50 50 A G S S+ 0 0 67 1,-0.2 2,-0.5 -3,-0.0 -1,-0.2 0.762 114.5 125.8 53.3 25.0 20.9 -16.5 1.1 51 51 A A - 0 0 32 -3,-0.5 -3,-1.5 58,-0.0 2,-0.2 -0.934 62.0-134.8-122.3 112.3 18.8 -13.8 2.8 52 52 A W B -J 47 0C 4 56,-0.9 2,-0.5 -2,-0.5 -5,-0.2 -0.440 29.3-129.8 -61.3 125.5 18.7 -13.4 6.6 53 53 A Q + 0 0 65 -7,-3.0 -10,-0.4 -10,-0.2 2,-0.3 -0.689 42.0 150.2 -85.8 126.4 15.0 -13.0 7.5 54 54 A F - 0 0 60 -2,-0.5 2,-0.3 -12,-0.2 -12,-0.2 -0.953 26.9-146.6-147.7 164.7 14.1 -10.0 9.8 55 55 A Q E -F 41 0B 117 -14,-2.6 -14,-1.9 -2,-0.3 2,-0.5 -0.797 17.4-117.5-130.2 172.5 11.3 -7.6 10.4 56 56 A M E -F 40 0B 71 -2,-0.3 -16,-0.2 -16,-0.2 -18,-0.0 -0.956 24.3-179.1-118.0 128.2 10.7 -4.0 11.4 57 57 A M E -F 39 0B 57 -18,-2.5 -18,-4.1 -2,-0.5 2,-0.0 -0.978 27.6-127.3-127.1 117.0 9.0 -3.0 14.7 58 58 A P E -F 38 0B 92 0, 0.0 2,-0.3 0, 0.0 -20,-0.3 -0.387 25.2-135.5 -62.9 139.2 8.6 0.7 15.4 59 59 A M E -F 37 0B 11 -22,-3.8 -22,-0.5 14,-0.1 2,-0.4 -0.756 11.4-130.3 -98.0 145.2 9.9 1.6 18.9 60 60 A R E -D 72 0A 122 12,-2.3 12,-2.5 -2,-0.3 2,-0.7 -0.796 15.8-124.8 -97.9 132.3 7.9 3.8 21.3 61 61 A K E -D 71 0A 82 -2,-0.4 10,-0.3 10,-0.2 3,-0.1 -0.654 28.1-176.5 -73.5 114.4 9.6 6.8 23.0 62 62 A T E - 0 0 16 8,-2.0 2,-0.3 -2,-0.7 -1,-0.2 0.594 55.9 -51.3 -90.0 -12.9 8.9 6.0 26.7 63 63 A G E -D 70 0A 15 7,-1.0 7,-2.8 446,-0.1 2,-0.3 -0.964 48.9-123.6 163.9-178.0 10.4 9.2 28.0 64 64 A S E -D 69 0A 18 -2,-0.3 5,-0.2 5,-0.2 338,-0.2 -0.988 9.1-156.9-157.5 146.9 13.4 11.5 28.0 65 65 A D - 0 0 6 3,-1.2 335,-0.1 -2,-0.3 334,-0.1 -0.264 57.7 -61.0-106.8-160.7 15.9 13.0 30.5 66 66 A E S S+ 0 0 98 1,-0.2 334,-0.1 330,-0.1 333,-0.0 0.871 131.9 14.8 -52.2 -40.7 18.0 16.1 30.2 67 67 A L S S+ 0 0 25 332,-0.1 -36,-2.5 525,-0.1 2,-0.3 0.691 118.1 42.6-112.7 -21.7 19.9 14.8 27.2 68 68 A F E -C 30 0A 14 -38,-0.3 -3,-1.2 -37,-0.1 2,-0.4 -0.771 55.2-134.0-130.6 173.2 18.2 11.8 25.6 69 69 A D E -CD 29 64A 2 -40,-2.0 -40,-1.9 -2,-0.3 2,-0.5 -0.918 28.0-144.1-115.3 142.3 15.1 10.2 24.4 70 70 A Y E -CD 28 63A 15 -7,-2.8 -8,-2.0 -2,-0.4 -7,-1.0 -0.962 11.6-156.1-115.6 130.1 14.7 6.6 25.4 71 71 A W E -CD 27 61A 11 -44,-3.1 -44,-1.1 -2,-0.5 2,-0.3 -0.827 7.4-158.7-107.4 144.5 13.0 4.2 22.9 72 72 A F E +CD 26 60A 18 -12,-2.5 -12,-2.3 -2,-0.3 2,-0.3 -0.897 17.2 161.5-126.0 151.6 11.3 0.9 23.8 73 73 A A E -C 25 0A 6 -48,-1.1 -48,-2.1 -2,-0.3 2,-0.4 -0.900 17.3-157.1-165.7 132.4 10.3 -2.3 22.1 74 74 A E E +C 24 0A 104 -2,-0.3 2,-0.3 -50,-0.2 -50,-0.2 -0.871 16.8 179.6-111.1 148.8 9.3 -5.8 23.3 75 75 A V E -C 23 0A 9 -52,-1.8 -52,-2.4 -2,-0.4 -2,-0.0 -0.986 26.8-142.9-152.1 138.6 9.6 -8.8 21.1 76 76 A K - 0 0 112 -2,-0.3 -54,-0.2 -54,-0.2 -2,-0.0 -0.876 29.1-136.7-102.0 100.8 8.9 -12.5 21.5 77 77 A P > - 0 0 8 0, 0.0 3,-1.7 0, 0.0 5,-0.1 -0.382 11.3-132.6 -58.2 127.6 11.7 -14.3 19.7 78 78 A P T 3 S+ 0 0 86 0, 0.0 4,-0.1 0, 0.0 -2,-0.0 0.898 106.1 16.6 -49.2 -44.6 10.1 -17.1 17.7 79 79 A Y T 3 S- 0 0 71 2,-0.3 41,-0.1 797,-0.0 3,-0.1 -0.086 116.2-101.7-120.7 32.3 12.8 -19.6 18.9 80 80 A R S < S+ 0 0 52 -3,-1.7 40,-1.7 1,-0.2 2,-0.3 0.617 91.2 107.6 59.2 17.3 14.1 -17.5 21.8 81 81 A R - 0 0 5 38,-0.2 -2,-0.3 2,-0.0 2,-0.3 -0.926 46.1-175.7-122.2 147.7 17.2 -16.3 19.8 82 82 A L E - G 0 117B 0 35,-1.4 35,-2.8 -2,-0.3 2,-0.4 -0.975 25.4-177.5-156.0 141.2 17.8 -12.8 18.4 83 83 A R E +EG 42 116B 22 -41,-2.0 -41,-1.4 -2,-0.3 2,-0.3 -0.986 33.3 171.3-125.2 134.0 20.1 -10.6 16.3 84 84 A Y E -EG 41 115B 0 31,-2.0 31,-2.0 -2,-0.4 15,-0.3 -0.957 22.6-179.2-148.8 166.9 19.0 -7.0 16.1 85 85 A G E -E 40 0B 0 -45,-2.1 -45,-2.2 -2,-0.3 2,-0.4 -0.812 27.1-113.0-146.9-174.4 19.7 -3.5 15.0 86 86 A F E -EH 39 97B 0 11,-2.1 11,-3.5 -2,-0.2 2,-0.7 -0.991 12.9-158.1-136.5 128.2 18.1 -0.0 15.1 87 87 A V E -EH 38 96B 0 -49,-2.7 -49,-2.3 -2,-0.4 2,-0.4 -0.921 16.4-163.2-107.8 115.2 16.9 2.0 12.1 88 88 A L E -EH 37 95B 0 7,-3.1 7,-2.1 -2,-0.7 2,-0.4 -0.807 1.5-159.4-101.6 140.2 16.7 5.7 13.0 89 89 A Y E +EH 36 94B 38 -53,-2.4 -54,-2.2 -2,-0.4 -53,-1.2 -0.948 20.9 157.9-123.2 141.1 14.8 8.2 10.9 90 90 A S E > S- H 0 93B 30 3,-1.8 3,-2.6 -2,-0.4 2,-0.2 -0.809 70.6 -47.6-159.6 110.8 15.0 12.0 10.6 91 91 A G T 3 S- 0 0 55 1,-0.3 -1,-0.1 -2,-0.3 -56,-0.0 -0.432 121.9 -27.4 60.4-127.6 13.8 13.9 7.6 92 92 A E T 3 S+ 0 0 193 -2,-0.2 -1,-0.3 -3,-0.1 2,-0.2 0.406 116.7 111.5 -96.4 -0.9 15.1 12.0 4.6 93 93 A E E < -H 90 0B 87 -3,-2.6 -3,-1.8 2,-0.0 2,-0.4 -0.475 47.1-173.3 -75.1 142.4 18.1 10.8 6.7 94 94 A K E -H 89 0B 56 -5,-0.2 2,-0.4 -2,-0.2 -5,-0.2 -0.999 5.1-175.7-139.7 140.7 18.3 7.2 7.6 95 95 A L E -H 88 0B 3 -7,-2.1 -7,-3.1 -2,-0.4 2,-0.7 -0.994 17.6-156.8-142.7 134.7 20.6 5.2 9.9 96 96 A V E -HI 87 103B 0 7,-2.8 7,-1.8 -2,-0.4 2,-0.6 -0.904 18.7-161.5-109.6 101.8 21.1 1.6 10.7 97 97 A Y E +HI 86 102B 24 -11,-3.5 -11,-2.1 -2,-0.7 2,-0.3 -0.760 24.0 155.2 -87.6 120.7 22.8 1.5 14.1 98 98 A T E > - 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