==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-JUN-10 3NJK . COMPND 2 MOLECULE: PEPTIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA ONEIDENSIS; . AUTHOR J.OSIPIUK,R.MULLIGAN,M.BARGASSA,F.COLLART,A.JOACHIMIAK,MIDWE . 122 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7190.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 72 59.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 11.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 39 32.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 12 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 3.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 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 RESIDUES PER ALPHA HELIX . 0 0 1 0 0 0 0 0 1 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 . 0 2 0 2 0 2 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 2 0 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 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 3 A A 0 0 134 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 150.7 34.7 -8.5 41.5 2 4 A P - 0 0 138 0, 0.0 2,-0.4 0, 0.0 0, 0.0 -0.347 360.0-156.1 -71.3 134.1 35.0 -4.7 42.3 3 5 A Q - 0 0 179 -2,-0.1 39,-0.0 1,-0.0 38,-0.0 -0.928 2.3-150.5-113.5 132.1 33.4 -3.3 45.5 4 6 A G - 0 0 43 -2,-0.4 2,-0.4 1,-0.1 38,-0.3 0.017 32.6 -82.0 -76.3-168.6 32.3 0.3 46.3 5 7 A L E -a 42 0A 89 36,-1.7 38,-2.0 35,-0.1 2,-0.6 -0.855 28.6-152.3-108.1 139.6 32.1 2.1 49.5 6 8 A A E -a 43 0A 60 -2,-0.4 2,-0.3 36,-0.2 38,-0.2 -0.957 13.0-166.2-110.5 116.7 29.3 1.9 52.1 7 9 A Q E -a 44 0A 67 36,-2.7 38,-2.8 -2,-0.6 2,-0.4 -0.795 3.9-156.1-101.3 145.4 28.8 5.1 54.2 8 10 A F E +a 45 0A 122 -2,-0.3 2,-0.4 36,-0.2 19,-0.3 -0.986 15.1 172.7-128.8 123.5 26.6 5.0 57.4 9 11 A I E -a 46 0A 19 36,-2.7 38,-2.1 -2,-0.4 2,-0.5 -0.992 23.4-139.0-133.4 135.7 24.9 8.1 58.9 10 12 A K E -aB 47 25A 90 15,-2.7 15,-2.1 -2,-0.4 2,-0.9 -0.843 9.5-149.0 -96.3 132.5 22.4 8.3 61.7 11 13 A V E -aB 48 24A 0 36,-2.9 38,-3.1 -2,-0.5 2,-0.4 -0.845 17.9-169.8-102.1 96.2 19.6 10.8 61.3 12 14 A N E -aB 49 23A 26 11,-2.7 11,-2.9 -2,-0.9 2,-0.5 -0.779 0.5-166.0 -89.6 132.0 18.7 11.9 64.8 13 15 A V E +aB 50 22A 0 36,-2.4 38,-2.8 -2,-0.4 2,-0.3 -0.981 13.2 166.3-124.7 121.5 15.6 14.0 65.1 14 16 A T E - B 0 21A 35 7,-2.2 7,-2.6 -2,-0.5 2,-0.5 -0.758 32.8-114.7-118.8 172.1 14.7 16.0 68.2 15 17 A L E + B 0 20A 55 36,-0.4 2,-0.4 -2,-0.3 -2,-0.0 -0.949 27.5 177.4-111.4 132.3 12.2 18.7 68.9 16 18 A E E > S- B 0 19A 121 3,-2.6 3,-1.7 -2,-0.5 -2,-0.0 -0.996 79.3 -6.0-130.3 128.3 13.1 22.2 69.7 17 19 A N T 3 S- 0 0 173 -2,-0.4 -1,-0.1 1,-0.3 -2,-0.0 0.876 131.8 -58.3 53.0 40.0 10.3 24.7 70.2 18 20 A G T 3 S+ 0 0 48 1,-0.2 -1,-0.3 34,-0.0 -3,-0.0 0.517 118.6 100.5 76.2 2.0 7.9 22.0 69.2 19 21 A E E < S-B 16 0A 132 -3,-1.7 -3,-2.6 1,-0.0 -1,-0.2 -0.895 77.2 -94.3-127.2 152.1 9.5 21.5 65.8 20 22 A P E -B 15 0A 45 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.390 29.7-167.9 -72.1 140.8 11.8 18.9 64.4 21 23 A V E -B 14 0A 57 -7,-2.6 -7,-2.2 -2,-0.1 2,-0.5 -0.997 12.7-145.6-124.0 129.2 15.6 19.4 64.2 22 24 A F E -B 13 0A 27 -2,-0.4 2,-0.4 -9,-0.2 -9,-0.2 -0.873 17.5-179.6-102.0 124.1 17.7 17.0 62.2 23 25 A I E -B 12 0A 60 -11,-2.9 -11,-2.7 -2,-0.5 2,-0.4 -0.991 13.6-152.2-125.9 117.5 21.2 16.2 63.5 24 26 A Y E -BC 11 32A 16 8,-0.7 8,-2.6 -2,-0.4 2,-0.4 -0.735 10.2-168.4 -91.9 135.0 23.4 13.8 61.5 25 27 A T E -BC 10 31A 24 -15,-2.1 -15,-2.7 -2,-0.4 6,-0.2 -0.974 9.8-141.7-123.3 145.1 26.0 11.7 63.2 26 28 A D > - 0 0 47 4,-2.4 3,-2.1 -2,-0.4 -17,-0.1 -0.228 42.0 -80.5 -93.0-175.5 28.8 9.7 61.5 27 29 A A T 3 S+ 0 0 91 -19,-0.3 -18,-0.1 1,-0.3 -1,-0.0 0.698 130.0 52.4 -64.4 -15.8 30.2 6.4 62.3 28 30 A N T 3 S- 0 0 143 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.235 119.4-105.3 -97.4 10.2 32.4 7.9 65.1 29 31 A G S < S+ 0 0 58 -3,-2.1 2,-0.5 1,-0.3 -2,-0.1 0.676 74.5 144.3 74.4 9.2 29.4 9.7 66.9 30 32 A Q - 0 0 124 -4,-0.1 -4,-2.4 1,-0.0 -1,-0.3 -0.749 56.8-119.6 -85.4 135.6 30.5 12.9 65.6 31 33 A V E -C 25 0A 103 -2,-0.5 2,-0.3 -6,-0.2 -6,-0.3 -0.508 37.2-166.1 -61.2 127.3 27.9 15.4 64.6 32 34 A C E -C 24 0A 38 -8,-2.6 -8,-0.7 -2,-0.2 -1,-0.0 -0.929 30.1-120.0-122.0 157.1 28.4 16.1 61.0 33 35 A Q - 0 0 136 -2,-0.3 3,-0.1 2,-0.1 -1,-0.1 0.801 48.0-120.4 -70.2 -26.8 27.0 18.9 58.9 34 36 A G S S+ 0 0 7 1,-0.5 2,-0.1 81,-0.1 -1,-0.1 0.060 70.7 119.0 116.5 -26.2 25.2 16.5 56.5 35 37 A D - 0 0 64 80,-0.1 -1,-0.5 79,-0.1 2,-0.4 -0.487 48.3-152.6 -71.2 147.6 26.6 17.2 53.1 36 38 A I E -f 117 0B 13 80,-2.6 82,-3.1 -2,-0.1 2,-0.5 -0.978 11.9-154.0-128.0 133.2 28.3 14.1 51.5 37 39 A T E -f 118 0B 59 -2,-0.4 2,-0.6 80,-0.2 82,-0.2 -0.861 13.3-157.8 -97.8 129.5 31.1 13.9 48.9 38 40 A V E +f 119 0B 5 80,-3.2 82,-3.0 -2,-0.5 3,-0.1 -0.973 16.6 174.1-110.9 123.4 31.0 10.6 47.0 39 41 A T + 0 0 79 -2,-0.6 2,-0.3 1,-0.2 -1,-0.1 0.419 67.2 11.4-115.0 -5.4 34.3 9.7 45.4 40 42 A Q S S- 0 0 50 81,-0.1 -1,-0.2 47,-0.1 49,-0.2 -0.955 97.7 -65.9-156.8 171.3 33.4 6.3 44.0 41 43 A A S S+ 0 0 36 47,-0.4 -36,-1.7 -2,-0.3 2,-0.3 -0.171 78.0 101.5 -55.5 142.7 30.4 4.1 43.4 42 44 A G E -aD 5 87A 16 45,-2.4 45,-2.6 -38,-0.3 2,-0.3 -0.989 59.2 -74.3 171.3-162.0 28.6 3.0 46.6 43 45 A T E -aD 6 86A 49 -38,-2.0 -36,-2.7 -2,-0.3 2,-0.4 -0.909 16.1-150.5-130.1 155.8 25.8 3.4 49.0 44 46 A I E -aD 7 85A 2 41,-2.0 41,-2.7 -2,-0.3 2,-0.5 -0.998 16.9-161.2-126.4 120.8 24.7 5.8 51.8 45 47 A T E -aD 8 84A 12 -38,-2.8 -36,-2.7 -2,-0.4 2,-0.5 -0.930 2.4-164.4-111.6 120.9 22.7 4.2 54.6 46 48 A Y E -aD 9 83A 2 37,-3.1 37,-1.9 -2,-0.5 2,-0.5 -0.931 0.9-163.9-109.0 120.1 20.6 6.5 56.8 47 49 A L E -aD 10 82A 70 -38,-2.1 -36,-2.9 -2,-0.5 2,-0.4 -0.915 17.6-132.2-104.5 125.8 19.3 5.1 60.1 48 50 A L E -a 11 0A 9 33,-3.0 2,-0.5 -2,-0.5 -36,-0.2 -0.590 20.3-176.7 -80.0 128.6 16.5 7.1 61.8 49 51 A N E -a 12 0A 51 -38,-3.1 -36,-2.4 -2,-0.4 2,-0.8 -0.853 15.2-166.9-119.1 90.2 16.8 7.9 65.5 50 52 A D E +a 13 0A 37 -2,-0.5 3,-0.2 -38,-0.2 -36,-0.1 -0.696 22.7 162.6 -85.6 110.8 13.5 9.6 66.3 51 53 A Q + 0 0 122 -38,-2.8 -36,-0.4 -2,-0.8 -1,-0.1 0.082 54.1 90.8-111.4 24.3 13.5 11.3 69.7 52 54 A T S S- 0 0 7 -38,-0.2 -1,-0.1 -39,-0.1 -38,-0.1 0.620 84.3-133.1 -91.6 -17.5 10.5 13.5 69.0 53 55 A L S S+ 0 0 166 -3,-0.2 -2,-0.1 1,-0.1 -39,-0.0 0.605 79.6 111.1 63.3 16.4 7.8 11.2 70.3 54 56 A K S S- 0 0 89 50,-0.0 50,-2.6 49,-0.0 51,-0.7 0.219 88.7-115.2-103.9 13.2 5.9 12.1 67.1 55 57 A G - 0 0 24 48,-0.2 47,-0.1 1,-0.2 2,-0.0 0.840 43.4-169.8 64.5 39.6 6.2 8.7 65.5 56 58 A L + 0 0 6 47,-0.1 2,-0.3 -43,-0.1 47,-0.2 -0.312 10.8 174.8 -67.5 140.9 8.4 9.6 62.6 57 59 A K E -H 102 0C 94 45,-1.8 45,-2.6 -2,-0.0 24,-0.2 -0.985 33.2-113.1-139.3 138.7 9.0 7.1 59.8 58 60 A F E +H 101 0C 4 22,-3.1 43,-0.3 -2,-0.3 24,-0.1 -0.433 29.7 175.4 -64.1 140.1 10.9 7.7 56.5 59 61 A V E - 0 0 74 41,-3.2 2,-0.3 1,-0.4 42,-0.2 0.530 61.0 -57.2-116.7 -12.9 8.8 7.5 53.5 60 62 A G E -H 100 0C 15 40,-1.5 40,-2.5 20,-0.1 -1,-0.4 -0.972 52.1 -82.9 166.8-169.6 11.5 8.4 51.0 61 63 A V E -H 99 0C 18 -2,-0.3 2,-0.3 38,-0.2 38,-0.2 -0.997 41.5-150.7-127.3 124.4 14.1 10.9 49.9 62 64 A G E -H 98 0C 24 36,-3.1 36,-2.4 -2,-0.4 2,-0.4 -0.735 10.4-168.9-106.2 151.2 13.0 13.9 47.8 63 65 A F E -H 97 0C 43 -2,-0.3 34,-0.2 34,-0.2 4,-0.0 -0.997 24.6-152.8-138.0 135.2 14.7 16.0 45.2 64 66 A V S S+ 0 0 114 32,-0.6 -1,-0.1 -2,-0.4 3,-0.1 0.795 107.9 35.4 -78.0 -23.4 13.9 19.3 43.5 65 67 A T S > S+ 0 0 72 31,-0.4 3,-1.5 1,-0.1 -1,-0.3 -0.584 75.4 162.8-122.4 70.4 16.0 18.0 40.5 66 68 A P T 3 + 0 0 69 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.626 68.6 55.0 -70.8 -10.6 15.3 14.3 40.5 67 69 A F T 3 S+ 0 0 199 1,-0.2 -3,-0.0 -3,-0.1 -2,-0.0 0.173 74.2 102.2-107.3 21.3 16.4 13.5 37.0 68 70 A D S < S- 0 0 48 -3,-1.5 -1,-0.2 1,-0.1 26,-0.0 0.599 83.3-128.9 -85.2 -10.1 20.0 14.9 37.4 69 71 A G S S+ 0 0 27 -3,-0.3 22,-0.4 2,-0.3 21,-0.3 0.475 75.4 116.0 82.6 4.4 21.6 11.5 37.8 70 72 A I S S+ 0 0 3 1,-0.2 2,-0.5 24,-0.1 19,-0.5 0.959 82.4 35.1 -72.1 -49.7 23.5 12.2 41.0 71 73 A I S S- 0 0 19 1,-0.1 -2,-0.3 16,-0.1 16,-0.2 -0.908 70.6-166.6-102.4 126.7 21.6 9.7 43.0 72 74 A D - 0 0 80 14,-2.4 2,-0.3 -2,-0.5 15,-0.2 0.829 63.7 -8.7 -81.3 -36.4 20.6 6.6 41.0 73 75 A A E -E 86 0A 44 13,-1.2 13,-2.3 2,-0.0 2,-0.4 -0.989 50.2-142.6-160.7 156.5 18.0 5.0 43.5 74 76 A V E -E 85 0A 56 -2,-0.3 2,-0.3 11,-0.2 11,-0.2 -0.992 16.8-170.7-123.9 134.9 16.4 5.2 46.9 75 77 A T E -E 84 0A 69 9,-2.6 9,-2.7 -2,-0.4 2,-0.3 -0.930 4.8-163.2-121.8 155.2 15.4 2.1 48.9 76 78 A I E -E 83 0A 81 -2,-0.3 7,-0.2 7,-0.2 2,-0.1 -0.984 17.4-121.4-138.8 142.3 13.4 2.1 52.2 77 79 A S > - 0 0 33 5,-2.4 3,-1.8 -2,-0.3 5,-0.1 -0.483 29.3-113.1 -82.8 159.0 12.8 -0.5 54.9 78 80 A S T 3 S+ 0 0 131 1,-0.3 -1,-0.1 -2,-0.1 -2,-0.0 0.729 116.1 50.3 -64.8 -24.1 9.4 -1.7 55.8 79 81 A D T 3 S- 0 0 86 3,-0.0 -1,-0.3 -22,-0.0 -21,-0.1 0.354 108.9-121.1 -93.4 0.1 9.5 -0.0 59.2 80 82 A G S < S+ 0 0 4 -3,-1.8 -22,-3.1 2,-0.2 -2,-0.1 0.625 83.4 113.5 71.1 12.8 10.5 3.3 57.9 81 83 A M S S+ 0 0 53 -24,-0.2 -33,-3.0 1,-0.1 2,-0.4 0.638 71.0 43.3 -88.9 -16.7 13.7 3.3 60.0 82 84 A L E +D 47 0A 59 -35,-0.2 -5,-2.4 -24,-0.1 2,-0.4 -0.996 52.6 178.7-131.6 139.0 16.2 3.0 57.1 83 85 A V E -DE 46 76A 0 -37,-1.9 -37,-3.1 -2,-0.4 2,-0.4 -0.982 13.1-164.0-126.8 145.7 16.6 4.7 53.7 84 86 A Q E -DE 45 75A 77 -9,-2.7 -9,-2.6 -2,-0.4 2,-0.4 -0.988 5.8-151.3-128.9 141.2 19.6 3.8 51.5 85 87 A L E -DE 44 74A 0 -41,-2.7 -41,-2.0 -2,-0.4 2,-0.5 -0.902 6.5-147.8-107.9 137.1 20.8 5.8 48.5 86 88 A V E +DE 43 73A 45 -13,-2.3 -14,-2.4 -2,-0.4 -13,-1.2 -0.938 18.9 179.1 -98.9 124.9 22.6 4.1 45.5 87 89 A D E -D 42 0A 1 -45,-2.6 -45,-2.4 -2,-0.5 -16,-0.1 -0.935 13.9-177.4-129.9 105.2 25.2 6.5 44.0 88 90 A L - 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0 0 23 3,-0.5 -48,-0.2 5,-0.3 -47,-0.1 -0.955 22.2-134.8-140.4 159.2 4.4 11.3 61.6 104 106 A T S S+ 0 0 114 -50,-2.6 -49,-0.2 -2,-0.3 3,-0.1 0.460 96.2 67.7 -94.7 -0.9 1.7 10.0 64.0 105 107 A A S S- 0 0 61 -51,-0.7 2,-0.3 1,-0.2 -1,-0.2 0.789 115.1 -7.9 -85.2 -32.3 0.6 13.3 65.3 106 108 A N - 0 0 79 2,-0.2 -3,-0.5 -52,-0.2 -1,-0.2 -0.891 69.4-102.7-154.7 177.8 -1.0 14.7 62.1 107 109 A T S S+ 0 0 143 -2,-0.3 2,-0.3 -5,-0.1 -3,-0.0 0.228 80.7 108.7 -98.4 10.7 -1.3 13.9 58.4 108 110 A L S S- 0 0 108 1,-0.0 -5,-0.3 -6,-0.0 -2,-0.2 -0.665 70.3-121.8 -82.9 141.0 1.3 16.4 57.1 109 111 A L - 0 0 108 -2,-0.3 2,-0.4 -7,-0.1 -7,-0.2 -0.559 23.1-130.6 -78.8 151.4 4.6 15.0 55.8 110 112 A V E -I 101 0C 22 -9,-3.2 -9,-2.5 -2,-0.2 2,-0.4 -0.877 20.4-164.0-103.8 132.3 7.8 16.2 57.5 111 113 A L E -I 100 0C 101 -2,-0.4 -11,-0.2 -11,-0.2 3,-0.1 -0.966 9.1-142.4-116.3 138.0 10.6 17.5 55.4 112 114 A S - 0 0 2 -13,-1.8 -91,-0.0 -2,-0.4 2,-0.0 -0.469 35.3 -93.3 -79.8 160.0 14.2 17.9 56.6 113 115 A P - 0 0 96 0, 0.0 -14,-0.4 0, 0.0 -1,-0.1 -0.298 57.3 -90.0 -56.6 164.5 16.3 20.8 55.5 114 116 A A - 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