==== 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 3NJI . COMPND 2 MOLECULE: PEPTIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA ONEIDENSIS; . AUTHOR J.OSIPIUK,R.MULLIGAN,M.BARGASSA,F.COLLART,A.JOACHIMIAK,MIDWE . 126 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6912.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 90 71.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 16.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 44 34.9 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 . 9 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 3.2 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 . 1 0 1 1 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 3 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 1 0 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 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 Q 0 0 241 0, 0.0 2,-0.1 0, 0.0 38,-0.1 0.000 360.0 360.0 360.0 140.9 -14.0 30.6 44.5 2 6 A G - 0 0 43 36,-0.1 2,-0.4 1,-0.0 38,-0.3 -0.301 360.0 -85.1-104.6-164.4 -16.4 27.9 45.6 3 7 A L E -a 40 0A 94 36,-1.3 38,-1.8 35,-0.2 2,-0.5 -0.874 25.9-152.1-108.6 140.9 -17.9 26.8 48.9 4 8 A A E -a 41 0A 58 -2,-0.4 2,-0.3 36,-0.2 38,-0.2 -0.970 14.8-166.6-112.9 117.0 -16.3 24.4 51.4 5 9 A Q E -a 42 0A 64 36,-2.3 38,-3.0 -2,-0.5 2,-0.4 -0.818 4.4-154.2-105.5 144.8 -18.8 22.4 53.6 6 10 A F E +a 43 0A 120 -2,-0.3 2,-0.4 36,-0.2 19,-0.3 -0.987 14.9 174.7-129.6 120.9 -17.7 20.5 56.7 7 11 A I E -a 44 0A 15 36,-3.1 38,-2.2 -2,-0.4 2,-0.4 -0.983 22.1-139.0-129.9 139.1 -19.6 17.5 58.1 8 12 A K E -aB 45 23A 109 15,-2.8 15,-2.1 -2,-0.4 2,-0.8 -0.847 8.2-150.2 -99.4 133.3 -18.6 15.2 61.0 9 13 A V E -aB 46 22A 0 36,-3.6 38,-3.1 -2,-0.4 2,-0.5 -0.857 17.7-169.4-103.8 96.8 -19.2 11.5 60.7 10 14 A N E -aB 47 21A 28 11,-2.7 11,-3.1 -2,-0.8 2,-0.5 -0.749 0.7-167.8 -87.8 133.6 -19.9 10.2 64.2 11 15 A V E +aB 48 20A 0 36,-2.4 38,-2.9 -2,-0.5 2,-0.3 -0.976 12.3 166.0-126.0 124.5 -20.0 6.4 64.6 12 16 A T E - B 0 19A 43 7,-2.3 7,-2.4 -2,-0.5 2,-0.4 -0.785 34.4-114.7-119.0 169.6 -21.2 4.7 67.7 13 17 A L E + B 0 18A 67 36,-0.4 2,-0.4 -2,-0.3 -2,-0.0 -0.930 28.5 179.1-104.3 133.5 -22.2 1.1 68.4 14 18 A E E > S- B 0 17A 115 3,-2.7 3,-1.6 -2,-0.4 -2,-0.0 -0.994 79.0 -6.9-128.7 125.0 -25.8 0.2 69.2 15 19 A N T 3 S- 0 0 171 -2,-0.4 -1,-0.1 1,-0.3 -2,-0.0 0.875 132.2 -57.5 55.1 37.4 -26.6 -3.5 69.8 16 20 A G T 3 S+ 0 0 48 1,-0.2 -1,-0.3 0, 0.0 -3,-0.0 0.470 119.3 99.4 80.3 3.3 -23.0 -4.3 68.7 17 21 A E E < S-B 14 0A 133 -3,-1.6 -3,-2.7 1,-0.0 -1,-0.2 -0.880 77.4 -92.8-127.0 154.8 -23.3 -2.6 65.3 18 22 A P E -B 13 0A 43 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.298 29.5-168.1 -72.6 143.3 -22.3 0.7 63.8 19 23 A V E -B 12 0A 43 -7,-2.4 -7,-2.3 2,-0.0 2,-0.5 -0.997 11.5-148.8-129.2 125.9 -24.6 3.7 63.8 20 24 A F E -B 11 0A 26 -2,-0.4 2,-0.5 -9,-0.2 -9,-0.2 -0.851 15.5-179.3-100.8 125.7 -23.6 6.7 61.7 21 25 A I E -B 10 0A 56 -11,-3.1 -11,-2.7 -2,-0.5 2,-0.4 -0.986 13.2-152.5-127.5 122.5 -24.7 10.2 62.8 22 26 A Y E -BC 9 30A 16 8,-0.6 8,-2.6 -2,-0.5 2,-0.4 -0.744 11.1-169.7 -92.9 137.6 -23.8 13.2 60.7 23 27 A T E -BC 8 29A 20 -15,-2.1 -15,-2.8 -2,-0.4 6,-0.2 -0.960 11.4-138.5-126.2 147.4 -23.4 16.6 62.3 24 28 A D > - 0 0 42 4,-2.6 3,-2.0 -2,-0.4 -17,-0.1 -0.229 41.0 -86.1 -92.4-175.5 -23.0 20.0 60.7 25 29 A A T 3 S+ 0 0 91 -19,-0.3 -18,-0.1 1,-0.3 -1,-0.1 0.659 128.4 58.1 -72.8 -13.7 -20.8 22.9 61.6 26 30 A N T 3 S- 0 0 139 2,-0.1 -1,-0.3 0, 0.0 3,-0.1 0.277 120.8-108.2 -88.1 5.5 -23.4 24.1 64.1 27 31 A G S < S+ 0 0 58 -3,-2.0 2,-0.4 1,-0.3 -2,-0.2 0.650 73.2 145.0 73.8 15.4 -23.2 20.8 65.9 28 32 A Q - 0 0 118 1,-0.1 -4,-2.6 0, 0.0 -1,-0.3 -0.700 56.9-115.9 -89.8 139.2 -26.6 19.8 64.6 29 33 A V E -C 23 0A 110 -2,-0.4 2,-0.4 -6,-0.2 -6,-0.3 -0.484 38.9-171.3 -62.1 126.8 -27.6 16.3 63.6 30 34 A C E -C 22 0A 37 -8,-2.6 -8,-0.6 -2,-0.3 -23,-0.0 -0.937 31.9-125.3-126.3 149.4 -28.3 16.4 59.9 31 35 A Q - 0 0 128 -2,-0.4 3,-0.1 2,-0.1 -1,-0.1 0.802 47.9-116.4 -68.7 -24.9 -29.8 13.6 57.9 32 36 A G S S+ 0 0 5 1,-0.4 -1,-0.1 89,-0.1 -9,-0.0 -0.062 73.2 121.0 120.4 -36.9 -26.8 13.6 55.4 33 37 A D - 0 0 69 88,-0.2 -1,-0.4 79,-0.1 2,-0.4 -0.361 44.3-163.3 -56.9 140.2 -28.3 14.6 52.0 34 38 A I E -f 115 0B 15 80,-2.8 82,-3.0 88,-1.9 90,-2.3 -0.994 16.4-146.1-131.6 136.3 -26.6 17.9 50.6 35 39 A T E -f 116 0B 52 -2,-0.4 2,-0.5 88,-0.2 82,-0.2 -0.880 15.1-157.2 -95.7 128.4 -27.6 20.3 47.9 36 40 A V E +fg 117 125B 6 80,-3.7 82,-3.3 88,-3.2 90,-3.1 -0.937 16.9 174.2-108.2 122.3 -24.7 21.8 46.0 37 41 A T + 0 0 65 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.310 67.4 11.2-113.8 4.0 -25.4 25.1 44.3 38 42 A Q S S- 0 0 86 47,-0.1 -1,-0.2 -35,-0.1 49,-0.2 -0.929 99.1 -64.9-165.9 166.2 -21.9 26.0 43.0 39 43 A A S S+ 0 0 39 47,-0.4 -36,-1.3 -2,-0.3 2,-0.3 -0.210 77.1 116.2 -55.9 141.4 -18.5 24.3 42.6 40 44 A G E -aD 3 85A 18 45,-2.2 45,-2.6 -38,-0.3 2,-0.3 -0.977 55.0 -88.2 179.8-171.0 -17.0 23.4 45.9 41 45 A T E -aD 4 84A 49 -38,-1.8 -36,-2.3 -2,-0.3 2,-0.4 -0.893 16.1-150.6-125.3 153.2 -15.8 20.7 48.3 42 46 A I E -aD 5 83A 2 41,-1.9 41,-2.7 -2,-0.3 2,-0.5 -0.996 15.7-159.9-123.7 121.6 -17.4 18.6 51.0 43 47 A T E -aD 6 82A 8 -38,-3.0 -36,-3.1 -2,-0.4 2,-0.5 -0.918 3.2-165.4-109.5 121.5 -15.1 17.6 53.9 44 48 A Y E -aD 7 81A 2 37,-3.1 37,-2.1 -2,-0.5 2,-0.5 -0.934 2.6-163.5-109.5 119.9 -16.1 14.6 56.1 45 49 A L E -aD 8 80A 66 -38,-2.2 -36,-3.6 -2,-0.5 2,-0.4 -0.891 17.3-131.9-103.8 127.4 -14.2 14.1 59.4 46 50 A L E -a 9 0A 10 33,-3.2 2,-0.4 -2,-0.5 -36,-0.2 -0.607 21.0-177.8 -80.3 125.9 -14.5 10.7 61.2 47 51 A N E -a 10 0A 54 -38,-3.1 -36,-2.4 -2,-0.4 2,-0.7 -0.823 14.3-169.1-120.1 90.2 -15.3 10.6 64.9 48 52 A D E +a 11 0A 38 -2,-0.4 3,-0.2 -38,-0.2 -36,-0.1 -0.718 21.7 163.2 -86.7 113.4 -15.2 7.0 65.6 49 53 A Q + 0 0 119 -38,-2.9 -36,-0.4 -2,-0.7 -1,-0.1 0.042 54.3 91.7-114.0 23.7 -16.6 6.1 69.1 50 54 A T S S- 0 0 7 -38,-0.2 -1,-0.1 -39,-0.1 -38,-0.1 0.643 83.3-134.0 -91.1 -16.6 -17.0 2.4 68.4 51 55 A L S S+ 0 0 169 -3,-0.2 -2,-0.1 1,-0.1 -39,-0.0 0.621 79.0 111.0 62.4 17.8 -13.6 1.2 69.7 52 56 A K S S- 0 0 85 50,-0.0 50,-2.4 49,-0.0 51,-0.7 0.160 89.1-114.7-107.2 15.5 -13.5 -0.9 66.4 53 57 A G - 0 0 27 48,-0.2 47,-0.1 49,-0.2 -4,-0.0 0.832 44.3-170.0 60.1 41.8 -10.6 1.1 64.8 54 58 A L + 0 0 6 47,-0.1 2,-0.3 45,-0.1 47,-0.2 -0.296 10.8 174.7 -67.1 140.2 -12.7 2.5 61.9 55 59 A K E -K 100 0C 94 45,-1.6 45,-2.4 24,-0.0 2,-0.2 -0.986 35.1-109.6-139.5 140.2 -10.8 4.3 59.1 56 60 A F E +K 99 0C 5 22,-3.0 43,-0.3 -2,-0.3 24,-0.1 -0.510 31.1 176.0 -65.3 138.2 -12.3 5.6 55.9 57 61 A V E - 0 0 76 41,-2.9 2,-0.3 1,-0.4 42,-0.2 0.489 60.5 -59.1-111.6 -21.4 -11.1 3.6 52.8 58 62 A G E -K 98 0C 11 40,-1.4 40,-2.2 20,-0.1 -1,-0.4 -0.977 53.3 -79.6 166.7-171.7 -13.2 5.6 50.2 59 63 A V E -K 97 0C 20 -2,-0.3 2,-0.3 38,-0.2 38,-0.2 -0.995 41.0-144.2-125.5 125.5 -16.7 6.6 49.2 60 64 A G E -K 96 0C 25 36,-3.0 36,-2.4 -2,-0.4 2,-0.4 -0.716 14.1-172.5 -99.3 138.2 -18.9 4.2 47.3 61 65 A F E -K 95 0C 44 -2,-0.3 34,-0.2 34,-0.2 4,-0.0 -0.988 24.1-157.7-128.8 134.8 -21.3 4.9 44.5 62 66 A V S S+ 0 0 114 32,-0.6 -1,-0.1 -2,-0.4 3,-0.1 0.839 105.8 35.5 -73.9 -29.3 -23.8 2.6 42.8 63 67 A T S > S+ 0 0 74 31,-0.4 3,-1.6 1,-0.1 -1,-0.3 -0.581 74.8 162.9-120.2 69.3 -23.7 5.0 39.8 64 68 A P T 3 + 0 0 68 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.618 69.6 55.2 -69.6 -14.7 -20.0 6.1 39.9 65 69 A F T 3 S+ 0 0 199 1,-0.2 -3,-0.0 -3,-0.1 -2,-0.0 0.179 73.7 101.1-105.2 20.2 -20.0 7.4 36.3 66 70 A D S < S- 0 0 47 -3,-1.6 -1,-0.2 1,-0.1 26,-0.0 0.562 81.9-132.4 -83.1 -5.5 -22.8 9.9 36.7 67 71 A G S S+ 0 0 29 -3,-0.4 22,-0.4 2,-0.3 21,-0.3 0.545 72.4 118.6 70.6 9.5 -20.5 12.9 37.0 68 72 A I S S+ 0 0 4 1,-0.2 2,-0.5 20,-0.1 19,-0.5 0.955 81.2 35.7 -72.1 -48.2 -22.2 14.4 40.1 69 73 A I S S- 0 0 19 1,-0.1 -2,-0.3 16,-0.1 -1,-0.2 -0.916 72.5-164.5-102.4 127.0 -19.0 14.0 42.3 70 74 A D - 0 0 74 14,-2.1 2,-0.3 -2,-0.5 15,-0.2 0.814 63.7 -9.7 -77.8 -36.0 -15.8 14.6 40.3 71 75 A A E -E 84 0A 43 13,-1.2 13,-2.4 2,-0.0 2,-0.4 -0.989 50.5-140.6-162.8 155.9 -13.3 13.1 42.7 72 76 A V E -E 83 0A 54 -2,-0.3 2,-0.3 11,-0.2 11,-0.2 -0.995 17.6-170.9-122.6 131.0 -12.7 11.7 46.2 73 77 A T E -E 82 0A 68 9,-2.9 9,-2.9 -2,-0.4 2,-0.4 -0.930 4.7-163.6-120.7 154.3 -9.5 12.4 48.3 74 78 A I E -E 81 0A 76 -2,-0.3 7,-0.2 7,-0.2 2,-0.1 -0.979 18.9-119.7-138.4 142.2 -8.6 10.6 51.5 75 79 A S > - 0 0 37 5,-2.6 3,-1.8 -2,-0.4 5,-0.1 -0.472 30.2-112.7 -81.6 160.4 -6.1 11.5 54.3 76 80 A S T 3 S+ 0 0 129 1,-0.3 -1,-0.1 -2,-0.1 -2,-0.0 0.769 117.1 50.4 -66.8 -21.2 -3.3 9.0 55.1 77 81 A D T 3 S- 0 0 83 3,-0.0 -1,-0.3 -22,-0.0 -21,-0.1 0.410 108.9-122.3 -96.1 3.1 -4.7 8.3 58.5 78 82 A G S < S+ 0 0 3 -3,-1.8 -22,-3.0 2,-0.2 -2,-0.1 0.572 81.9 115.1 64.0 17.2 -8.2 7.5 57.1 79 83 A M S S+ 0 0 54 -24,-0.2 -33,-3.2 1,-0.1 2,-0.4 0.642 72.0 42.3 -88.8 -15.1 -9.8 10.3 59.4 80 84 A L E -D 45 0A 61 -35,-0.2 -5,-2.6 -24,-0.1 2,-0.4 -0.993 53.3-179.0-133.6 140.5 -10.9 12.5 56.5 81 85 A V E -DE 44 74A 0 -37,-2.1 -37,-3.1 -2,-0.4 2,-0.4 -0.986 12.6-163.6-123.9 145.9 -12.4 12.1 53.1 82 86 A Q E -DE 43 73A 76 -9,-2.9 -9,-2.9 -2,-0.4 2,-0.4 -0.984 5.9-150.8-131.0 140.2 -13.1 15.1 50.8 83 87 A L E -DE 42 72A 0 -41,-2.7 -41,-1.9 -2,-0.4 2,-0.5 -0.887 6.1-149.3-107.0 135.5 -15.4 15.3 47.7 84 88 A V E +DE 41 71A 45 -13,-2.4 -14,-2.1 -2,-0.4 -13,-1.2 -0.939 18.7 177.6-102.5 130.1 -14.8 17.6 44.8 85 89 A D E -D 40 0A 1 -45,-2.6 -45,-2.2 -2,-0.5 -16,-0.1 -0.891 15.3-177.3-139.4 101.8 -18.0 18.7 43.1 86 90 A L - 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0 0 24 3,-0.5 -48,-0.2 5,-0.3 -47,-0.1 -0.933 22.3-135.2-141.4 157.8 -12.1 -1.8 61.0 102 106 A T S S+ 0 0 112 -50,-2.4 -49,-0.2 -2,-0.3 3,-0.1 0.448 96.3 68.5 -94.3 -2.8 -9.5 -3.5 63.3 103 107 A A S S- 0 0 62 -51,-0.7 2,-0.3 1,-0.2 -1,-0.1 0.827 114.9 -9.7 -81.3 -38.2 -11.8 -6.1 64.7 104 108 A N - 0 0 79 2,-0.2 -3,-0.5 -52,-0.2 -1,-0.2 -0.914 69.7-100.6-149.5-176.9 -12.2 -8.1 61.5 105 109 A T S S+ 0 0 142 -2,-0.3 2,-0.3 -5,-0.1 -3,-0.0 0.202 81.7 107.4-100.4 11.3 -11.4 -8.1 57.7 106 110 A L S S- 0 0 112 1,-0.0 -5,-0.3 -6,-0.0 2,-0.2 -0.664 70.0-123.1 -87.8 143.8 -14.9 -7.0 56.5 107 111 A L - 0 0 107 -2,-0.3 2,-0.5 -7,-0.1 -7,-0.2 -0.586 21.9-130.0 -82.8 152.7 -15.4 -3.5 55.2 108 112 A V E -L 99 0C 21 -9,-3.8 -9,-2.6 -2,-0.2 2,-0.5 -0.891 18.1-160.0-106.4 131.6 -18.0 -1.4 56.9 109 113 A L E -L 98 0C 105 -2,-0.5 -11,-0.2 -11,-0.2 -12,-0.0 -0.943 9.7-141.6-113.7 130.1 -20.6 0.5 54.8 110 114 A A - 0 0 1 -13,-2.2 -91,-0.0 -2,-0.5 2,-0.0 -0.536 31.8-103.2 -73.6 154.4 -22.6 3.4 56.0 111 115 A P - 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