==== 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 1J0J . 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) . 42979.0 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 . 63 5.4 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 . 12 1.0 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 . 103 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 137 11.6 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 1 0 0 1 1 1 2 1 4 4 0 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 2 4 7 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 . 10 5 7 6 8 1 3 2 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 . 6 0 0 2 4 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 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 40 0, 0.0 2,-1.0 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 127.3 21.9 -11.2 -13.0 2 2 A R > - 0 0 32 1,-0.2 3,-1.4 28,-0.1 4,-0.4 -0.767 360.0-171.8 -91.4 103.7 24.7 -11.2 -15.5 3 3 A K G > S+ 0 0 67 -2,-1.0 3,-2.1 1,-0.3 -1,-0.2 0.888 82.0 64.8 -58.7 -43.5 26.2 -7.7 -15.5 4 4 A E G 3 S+ 0 0 31 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.638 101.5 51.6 -58.0 -14.1 28.4 -8.4 -18.5 5 5 A A G < S+ 0 0 0 -3,-1.4 2,-0.4 25,-0.0 -1,-0.3 0.550 90.4 93.2 -98.7 -11.5 25.2 -8.8 -20.6 6 6 A I < + 0 0 4 -3,-2.1 2,-0.3 -4,-0.4 23,-0.2 -0.707 54.6 164.4 -85.3 130.9 23.7 -5.5 -19.5 7 7 A Y B +A 28 0A 32 21,-1.9 21,-1.5 -2,-0.4 2,-0.3 -0.984 14.9 153.0-154.5 141.7 24.5 -2.6 -21.9 8 8 A H - 0 0 2 -2,-0.3 19,-0.1 19,-0.2 -2,-0.0 -0.917 9.7-177.5-163.0 134.0 23.4 1.0 -22.7 9 9 A R - 0 0 38 -2,-0.3 2,-2.7 2,-0.2 5,-0.3 -0.968 40.1-106.0-143.4 126.2 25.1 4.0 -24.2 10 10 A P S S+ 0 0 15 0, 0.0 2,-0.3 0, 0.0 15,-0.0 -0.146 85.8 52.7 -43.0 55.0 23.6 7.5 -24.8 11 11 A A S >> S+ 0 0 21 -2,-2.7 3,-2.4 5,-0.1 4,-1.1 -0.991 85.1 12.9-174.5 179.2 23.1 7.4 -28.6 12 12 A D T 34 S- 0 0 31 -2,-0.3 3,-0.4 1,-0.3 396,-0.1 -0.048 125.2 -4.0 38.7-126.3 21.9 5.9 -31.7 13 13 A N T 34 S+ 0 0 7 394,-0.4 -1,-0.3 1,-0.2 397,-0.2 0.652 135.1 56.5 -69.4 -15.0 19.4 3.1 -31.0 14 14 A F T <4 S+ 0 0 14 -3,-2.4 12,-2.4 -5,-0.3 2,-0.3 0.827 119.2 14.5 -87.8 -30.1 19.8 3.3 -27.2 15 15 A A E < S+B 25 0A 4 -4,-1.1 2,-0.3 -3,-0.4 -1,-0.3 -0.930 75.1 137.9-148.9 120.2 18.9 7.0 -26.7 16 16 A Y E -B 24 0A 18 8,-1.6 8,-3.0 -2,-0.3 2,-0.5 -0.996 50.3-105.6-158.2 157.3 17.2 9.4 -29.1 17 17 A A E -B 23 0A 15 -2,-0.3 109,-0.5 6,-0.2 6,-0.3 -0.747 24.2-173.7 -86.0 129.3 14.7 12.1 -29.3 18 18 A Y E S- 0 0 79 4,-2.3 2,-0.3 -2,-0.5 -1,-0.2 0.827 72.7 -8.0 -89.4 -38.2 11.5 10.9 -30.9 19 19 A D E > S-B 22 0A 52 3,-1.1 3,-1.4 106,-0.0 -1,-0.3 -0.886 95.1 -72.1-146.7 174.8 9.8 14.3 -31.0 20 20 A S T 3 S+ 0 0 23 -2,-0.3 102,-0.1 1,-0.3 100,-0.1 0.509 130.7 19.1 -52.9 -7.5 10.6 17.8 -29.6 21 21 A E T 3 S+ 0 0 117 1,-0.1 2,-0.4 100,-0.1 -1,-0.3 0.290 107.9 86.4-147.0 9.9 9.7 16.8 -26.1 22 22 A T E < -B 19 0A 2 -3,-1.4 -4,-2.3 54,-0.2 -3,-1.1 -0.964 51.2-164.7-122.9 134.3 9.9 13.0 -26.0 23 23 A L E -BC 17 75A 1 52,-3.2 52,-2.2 -2,-0.4 2,-0.5 -0.889 9.0-147.8-116.0 143.6 13.0 10.8 -25.4 24 24 A H E -BC 16 74A 9 -8,-3.0 -8,-1.6 -2,-0.4 2,-0.4 -0.951 14.3-172.1-114.1 121.8 13.3 7.1 -26.1 25 25 A L E -BC 15 73A 0 48,-3.0 48,-0.7 -2,-0.5 2,-0.4 -0.944 0.3-171.0-117.0 137.0 15.5 5.0 -23.9 26 26 A R E - C 0 72A 4 -12,-2.4 2,-0.3 -2,-0.4 46,-0.2 -0.970 2.4-167.3-127.7 137.8 16.4 1.4 -24.6 27 27 A L E - C 0 71A 0 44,-1.7 44,-3.1 -2,-0.4 2,-0.4 -0.943 8.6-149.4-124.3 147.5 18.2 -1.1 -22.3 28 28 A R E +AC 7 70A 9 -21,-1.5 -21,-1.9 -2,-0.3 2,-0.3 -0.966 22.2 164.5-120.5 130.5 19.7 -4.5 -23.2 29 29 A T E - C 0 69A 0 40,-2.5 40,-3.2 -2,-0.4 -23,-0.2 -0.951 45.8 -77.4-140.8 161.5 20.0 -7.5 -20.9 30 30 A K E >> - C 0 68A 61 -28,-0.4 3,-2.3 -2,-0.3 4,-0.6 -0.321 67.4 -86.5 -58.5 138.6 20.6 -11.2 -21.0 31 31 A K T 34 S- 0 0 59 36,-2.4 -1,-0.1 1,-0.3 37,-0.1 -0.168 106.5 -9.4 -49.8 128.3 17.4 -13.1 -22.2 32 32 A D T 34 S+ 0 0 113 2,-0.1 -1,-0.3 1,-0.1 -2,-0.1 0.626 103.0 114.7 54.8 16.8 15.1 -13.9 -19.2 33 33 A D T <4 + 0 0 30 -3,-2.3 2,-0.4 1,-0.1 -2,-0.2 0.795 68.3 55.6 -83.6 -29.2 17.8 -12.8 -16.8 34 34 A I < - 0 0 5 -4,-0.6 56,-0.2 1,-0.2 -2,-0.1 -0.884 58.4-164.5-112.3 134.8 15.8 -9.8 -15.6 35 35 A D S S- 0 0 103 54,-2.5 2,-0.3 -2,-0.4 55,-0.2 0.965 77.9 -8.7 -75.0 -55.7 12.3 -9.9 -14.1 36 36 A R E -E 89 0B 119 53,-1.3 53,-2.8 24,-0.0 2,-0.4 -0.972 57.7-155.7-144.6 157.3 11.6 -6.2 -14.4 37 37 A V E -EF 88 59B 2 22,-0.5 22,-3.9 -2,-0.3 2,-0.4 -0.998 7.1-169.6-135.4 136.4 13.5 -3.0 -15.3 38 38 A E E -EF 87 58B 28 49,-2.1 49,-2.2 -2,-0.4 2,-0.4 -0.994 22.0-128.9-131.6 129.5 12.6 0.6 -14.3 39 39 A L E -EF 86 57B 0 18,-3.2 18,-2.5 -2,-0.4 2,-0.6 -0.606 16.5-151.3 -75.3 128.9 14.2 3.8 -15.7 40 40 A L E +EF 85 56B 0 45,-2.2 45,-2.4 -2,-0.4 2,-0.3 -0.924 33.3 162.6-101.0 116.9 15.5 6.1 -12.9 41 41 A H E +EF 84 55B 16 14,-2.9 14,-3.1 -2,-0.6 2,-0.3 -0.982 13.9 146.8-143.3 153.1 15.2 9.6 -14.3 42 42 A G E -E 83 0B 6 41,-1.7 41,-2.5 -2,-0.3 12,-0.2 -0.973 52.2 -79.4-172.3 162.1 15.2 13.3 -13.4 43 43 A D > - 0 0 4 10,-0.4 3,-1.9 -2,-0.3 10,-0.3 -0.597 43.3-128.2 -72.3 126.6 16.2 16.8 -14.4 44 44 A P T 3 S+ 0 0 16 0, 0.0 -1,-0.1 0, 0.0 67,-0.1 0.540 103.5 43.7 -54.2 -7.0 19.9 17.2 -13.7 45 45 A Y T 3 S+ 0 0 66 36,-0.1 2,-1.0 834,-0.1 835,-0.1 0.436 81.3 107.2-120.8 2.5 19.4 20.5 -11.8 46 46 A D < + 0 0 35 -3,-1.9 7,-2.8 7,-0.1 2,-0.4 -0.722 40.7 157.5 -87.5 102.0 16.3 19.7 -9.6 47 47 A W E -J 52 0C 87 -2,-1.0 2,-0.4 5,-0.2 5,-0.2 -0.991 16.7-174.7-129.9 126.8 17.5 19.3 -6.0 48 48 A Q E > S-J 51 0C 89 3,-2.4 3,-1.2 -2,-0.4 -2,-0.0 -0.942 74.2 -1.1-121.1 143.5 15.4 19.7 -2.9 49 49 A N T 3 S- 0 0 174 -2,-0.4 -1,-0.2 1,-0.3 3,-0.1 0.894 132.9 -59.2 46.7 40.8 16.6 19.6 0.7 50 50 A G T 3 S+ 0 0 74 -3,-0.2 2,-0.3 1,-0.2 -1,-0.3 0.844 115.9 109.5 58.2 39.3 20.0 19.0 -0.8 51 51 A A E < S-J 48 0C 37 -3,-1.2 -3,-2.4 58,-0.0 -1,-0.2 -0.996 73.6-106.0-145.0 138.6 19.0 15.8 -2.6 52 52 A W E -J 47 0C 7 56,-0.9 2,-1.0 -2,-0.3 -5,-0.2 -0.399 29.2-133.9 -66.2 137.4 18.5 15.1 -6.3 53 53 A Q + 0 0 65 -7,-2.8 -10,-0.4 -10,-0.3 2,-0.2 -0.769 41.5 155.2 -97.5 94.1 14.8 14.8 -7.4 54 54 A F - 0 0 59 -2,-1.0 2,-0.3 -12,-0.2 -12,-0.3 -0.687 25.0-149.5-114.8 170.5 14.5 11.7 -9.6 55 55 A Q E -F 41 0B 134 -14,-3.1 -14,-2.9 -2,-0.2 2,-0.4 -0.936 13.4-120.7-139.1 160.2 11.6 9.4 -10.4 56 56 A M E +F 40 0B 79 -2,-0.3 -16,-0.2 -16,-0.2 -18,-0.0 -0.860 23.7 179.8-105.6 135.3 11.0 5.8 -11.4 57 57 A M E -F 39 0B 55 -18,-2.5 -18,-3.2 -2,-0.4 2,-0.1 -0.985 28.5-123.8-134.9 120.2 9.4 4.6 -14.6 58 58 A P E -F 38 0B 93 0, 0.0 2,-0.4 0, 0.0 -20,-0.3 -0.372 25.8-135.9 -63.1 137.6 8.9 0.9 -15.4 59 59 A M E -F 37 0B 13 -22,-3.9 -22,-0.5 14,-0.1 2,-0.4 -0.775 10.6-132.6-100.2 142.1 10.4 -0.2 -18.7 60 60 A R E -D 72 0A 122 12,-2.1 12,-3.3 -2,-0.4 2,-0.5 -0.744 13.7-127.3 -95.9 135.4 8.6 -2.4 -21.2 61 61 A K E +D 71 0A 79 -2,-0.4 10,-0.3 10,-0.3 3,-0.1 -0.702 29.4 178.2 -77.4 121.2 10.3 -5.5 -22.8 62 62 A T E - 0 0 21 8,-2.4 2,-0.3 -2,-0.5 -1,-0.2 0.615 53.8 -27.5-103.0 -15.3 9.8 -5.0 -26.5 63 63 A G E -D 70 0A 11 7,-1.0 7,-2.3 446,-0.1 2,-0.3 -0.987 46.8-133.3 178.4 173.1 11.5 -8.0 -27.9 64 64 A S E -D 69 0A 22 -2,-0.3 338,-0.2 5,-0.2 5,-0.2 -0.996 13.9-177.1-146.8 146.4 14.2 -10.7 -27.7 65 65 A D - 0 0 5 3,-1.6 335,-0.1 -2,-0.3 334,-0.1 -0.522 59.0 -57.3-124.3-165.3 16.8 -12.2 -30.1 66 66 A E S S+ 0 0 93 -2,-0.2 334,-0.0 1,-0.2 -35,-0.0 0.878 131.2 9.9 -43.8 -47.2 19.2 -15.0 -29.7 67 67 A L S S+ 0 0 31 332,-0.1 -36,-2.4 525,-0.1 2,-0.3 0.715 115.8 48.4-113.3 -23.0 20.9 -13.6 -26.6 68 68 A F E -C 30 0A 18 -38,-0.3 -3,-1.6 -37,-0.1 2,-0.4 -0.755 52.5-136.8-127.9 172.2 19.1 -10.6 -25.2 69 69 A D E -CD 29 64A 0 -40,-3.2 -40,-2.5 -2,-0.3 2,-0.5 -0.908 27.8-148.2-113.2 140.5 15.9 -8.9 -23.9 70 70 A Y E -CD 28 63A 11 -7,-2.3 -8,-2.4 -2,-0.4 -7,-1.0 -0.962 9.4-157.8-116.2 133.4 15.4 -5.3 -25.0 71 71 A W E -CD 27 61A 11 -44,-3.1 -44,-1.7 -2,-0.5 2,-0.3 -0.837 5.7-160.2-111.7 149.4 13.6 -2.9 -22.8 72 72 A F E +CD 26 60A 10 -12,-3.3 -12,-2.1 -2,-0.3 2,-0.2 -0.833 15.3 164.4-125.1 162.6 11.9 0.4 -23.7 73 73 A A E -C 25 0A 7 -48,-0.7 -48,-3.0 -2,-0.3 2,-0.5 -0.809 18.4-154.4-175.0 129.6 10.7 3.6 -22.1 74 74 A E E -C 24 0A 99 -2,-0.2 2,-0.3 -50,-0.2 -50,-0.2 -0.957 19.8-177.4-113.6 135.0 9.7 7.0 -23.4 75 75 A V E -C 23 0A 6 -52,-2.2 -52,-3.2 -2,-0.5 -2,-0.0 -0.918 23.6-150.8-129.9 155.7 10.1 10.0 -21.1 76 76 A K - 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I 0 101B 2 3,-2.4 3,-1.1 -2,-0.6 16,-0.2 -0.706 58.7 -97.7-128.7 178.7 24.7 3.8 -14.4 99 99 A E T 3 S+ 0 0 35 14,-1.3 15,-0.2 1,-0.3 3,-0.1 0.778 125.6 55.3 -68.7 -25.7 27.4 5.4 -16.6 100 100 A K T 3 S- 0 0 43 13,-2.0 2,-0.3 1,-0.3 -1,-0.3 0.500 122.3-102.2 -85.3 -5.5 29.7 5.0 -13.6 101 101 A G E < -I 98 0B 22 -3,-1.1 -3,-2.4 12,-0.3 -1,-0.3 -0.806 59.2 -22.4 121.1-162.9 29.0 1.2 -13.4 102 102 A F E +I 97 0B 39 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.666 52.4 176.4 -93.1 146.6 26.8 -1.1 -11.3 103 103 A Y E -I 96 0B 53 -7,-1.9 -7,-3.4 -2,-0.3 3,-0.1 -0.895 31.2-139.5-138.0 165.5 25.4 -0.3 -7.8 104 104 A F S S+ 0 0 131 1,-0.3 2,-0.3 -2,-0.3 -7,-0.1 0.389 90.4 28.1-110.0 2.1 23.1 -2.1 -5.4 105 105 A E S S- 0 0 125 -9,-0.1 -1,-0.3 -18,-0.0 -9,-0.1 -0.913 98.8 -89.2-163.2 131.5 21.2 1.0 -4.2 106 106 A V - 0 0 22 -2,-0.3 2,-0.1 -3,-0.1 -19,-0.0 -0.171 40.8-141.9 -46.1 110.4 20.5 4.3 -6.0 107 107 A P + 0 0 18 0, 0.0 -1,-0.1 0, 0.0 -4,-0.0 -0.483 26.4 172.5 -71.7 153.6 23.4 6.7 -5.2 108 108 A T + 0 0 62 -2,-0.1 -56,-0.9 5,-0.0 3,-0.1 0.438 50.6 89.6-144.7 -3.3 22.0 10.2 -4.7 109 109 A D S S+ 0 0 116 1,-0.2 2,-0.3 -58,-0.1 -58,-0.0 0.400 101.3 20.0 -80.1 5.3 24.7 12.5 -3.5 110 110 A D - 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