==== 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 3NJM . 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) . 7236.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 74 60.7 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 . 40 32.8 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 . 13 10.7 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 1 1 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 0 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 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 0 132 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 144.7 25.0 2.8 24.8 2 4 A P - 0 0 136 0, 0.0 2,-0.3 0, 0.0 0, 0.0 -0.294 360.0-159.1 -62.6 131.4 28.2 0.7 25.4 3 5 A Q - 0 0 177 -2,-0.0 2,-0.1 1,-0.0 38,-0.1 -0.840 2.2-148.9-113.2 153.8 30.2 1.4 28.5 4 6 A G - 0 0 43 -2,-0.3 2,-0.4 36,-0.1 38,-0.3 -0.254 31.2 -84.5 -99.6-167.4 33.8 0.6 29.4 5 7 A L E -a 42 0A 92 36,-1.7 38,-1.8 35,-0.1 2,-0.5 -0.855 27.5-153.2-106.8 140.7 35.5 -0.2 32.7 6 8 A A E -a 43 0A 58 -2,-0.4 2,-0.3 36,-0.2 38,-0.2 -0.968 13.5-166.5-113.9 118.2 36.8 2.4 35.2 7 9 A Q E -a 44 0A 70 36,-2.6 38,-2.8 -2,-0.5 2,-0.4 -0.806 4.2-154.7-103.5 146.8 39.7 1.3 37.4 8 10 A F E +a 45 0A 123 -2,-0.3 2,-0.4 36,-0.2 19,-0.3 -0.988 14.4 175.1-130.5 124.7 40.8 3.2 40.5 9 11 A I E -a 46 0A 21 36,-2.8 38,-2.3 -2,-0.4 2,-0.5 -0.987 22.3-140.0-131.5 134.4 44.3 3.1 42.0 10 12 A K E -aB 47 25A 91 15,-2.9 15,-2.3 -2,-0.4 2,-0.9 -0.845 9.6-150.2 -97.4 131.8 45.7 5.0 44.9 11 13 A V E -aB 48 24A 0 36,-2.8 38,-3.2 -2,-0.5 2,-0.5 -0.856 16.5-170.1-102.0 94.6 49.3 6.3 44.5 12 14 A N E -aB 49 23A 21 11,-2.7 11,-3.2 -2,-0.9 2,-0.5 -0.791 0.6-166.9 -88.7 127.8 50.7 6.4 48.1 13 15 A V E +aB 50 22A 0 36,-2.5 38,-2.8 -2,-0.5 2,-0.3 -0.968 12.6 168.0-121.4 119.7 54.1 8.2 48.3 14 16 A T E - B 0 21A 23 7,-2.4 7,-2.5 -2,-0.5 2,-0.5 -0.766 32.8-115.1-114.4 172.3 56.2 7.9 51.4 15 17 A L E + B 0 20A 57 36,-0.3 2,-0.4 -2,-0.3 -2,-0.0 -0.952 28.3 177.7-110.2 128.7 59.8 8.9 52.2 16 18 A E E > S- B 0 19A 119 3,-2.6 3,-1.9 -2,-0.5 -2,-0.0 -0.998 78.7 -7.2-126.4 126.8 62.4 6.2 53.0 17 19 A N T 3 S- 0 0 168 -2,-0.4 -1,-0.1 1,-0.3 -2,-0.0 0.865 131.8 -56.9 55.2 37.9 65.9 7.4 53.5 18 20 A G T 3 S+ 0 0 50 1,-0.2 -1,-0.3 34,-0.0 -3,-0.0 0.480 119.1 99.4 82.7 -2.6 64.9 10.9 52.4 19 21 A E E < S-B 16 0A 130 -3,-1.9 -3,-2.6 1,-0.0 -1,-0.2 -0.886 77.2 -94.0-126.6 154.4 63.6 9.8 49.0 20 22 A P E -B 15 0A 44 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.347 30.0-169.0 -72.9 141.5 60.2 9.0 47.6 21 23 A V E -B 14 0A 57 -7,-2.5 -7,-2.4 -2,-0.1 2,-0.5 -1.000 13.6-144.6-125.7 130.9 58.7 5.5 47.5 22 24 A F E -B 13 0A 25 -2,-0.4 2,-0.5 -9,-0.2 -9,-0.2 -0.851 17.3-178.8-101.9 121.3 55.6 4.8 45.4 23 25 A I E -B 12 0A 59 -11,-3.2 -11,-2.7 -2,-0.5 2,-0.4 -0.986 12.7-153.8-123.1 117.4 53.1 2.2 46.8 24 26 A Y E -BC 11 32A 20 8,-0.7 8,-2.7 -2,-0.5 2,-0.4 -0.756 10.2-169.9 -90.7 133.2 50.0 1.5 44.8 25 27 A T E -BC 10 31A 25 -15,-2.3 -15,-2.9 -2,-0.4 6,-0.2 -0.963 10.2-141.6-122.9 148.2 46.9 0.2 46.4 26 28 A D > - 0 0 45 4,-2.5 3,-2.1 -2,-0.4 -17,-0.1 -0.231 41.9 -82.5 -95.1-176.2 43.8 -1.1 44.8 27 29 A A T 3 S+ 0 0 93 -19,-0.3 -18,-0.1 1,-0.3 -1,-0.0 0.783 128.9 54.6 -65.2 -21.9 40.1 -0.7 45.6 28 30 A N T 3 S- 0 0 140 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.454 119.6-106.2 -84.2 -1.3 40.4 -3.4 48.3 29 31 A G S < S+ 0 0 58 -3,-2.1 2,-0.5 1,-0.3 -2,-0.1 0.675 74.6 143.8 81.9 12.2 43.4 -1.7 50.1 30 32 A Q - 0 0 120 -4,-0.1 -4,-2.5 1,-0.0 -1,-0.3 -0.780 57.6-118.5 -87.5 133.0 45.7 -4.2 48.8 31 33 A V E -C 25 0A 106 -2,-0.5 2,-0.3 -6,-0.2 -6,-0.2 -0.441 42.2-177.8 -56.1 132.2 49.1 -3.3 47.8 32 34 A C E -C 24 0A 31 -8,-2.7 -8,-0.7 -2,-0.1 2,-0.0 -0.944 28.6-103.7-129.8 159.6 49.4 -3.9 44.1 33 35 A Q - 0 0 140 -2,-0.3 82,-0.1 2,-0.1 -10,-0.0 -0.245 37.8-107.7 -69.6 168.1 52.2 -3.6 41.5 34 36 A G S S+ 0 0 15 80,-0.2 2,-0.2 2,-0.0 81,-0.1 0.711 87.6 104.0 -71.7 -18.4 52.2 -0.6 39.1 35 37 A D - 0 0 63 80,-0.1 2,-0.4 82,-0.1 82,-0.2 -0.446 48.8-174.0 -73.5 134.8 51.3 -2.9 36.1 36 38 A I E -f 117 0B 14 80,-2.4 82,-3.0 -2,-0.2 2,-0.4 -0.987 15.6-149.7-128.1 138.2 47.7 -2.9 34.7 37 39 A T E -f 118 0B 62 -2,-0.4 2,-0.5 80,-0.2 82,-0.2 -0.880 12.4-157.1-101.0 131.9 46.1 -5.1 32.0 38 40 A V E +f 119 0B 5 80,-3.3 82,-3.0 -2,-0.4 3,-0.1 -0.970 17.0 173.9-112.5 121.4 43.4 -3.4 30.0 39 41 A T + 0 0 76 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.401 67.9 13.0-112.4 0.0 40.9 -5.8 28.4 40 42 A Q S S- 0 0 48 47,-0.1 -1,-0.2 81,-0.1 49,-0.2 -0.947 98.4 -66.3-160.3 169.6 38.4 -3.2 27.1 41 43 A A S S+ 0 0 39 47,-0.3 -36,-1.7 -2,-0.3 2,-0.3 -0.233 77.6 106.3 -57.1 143.7 38.0 0.5 26.5 42 44 A G E -aD 5 87A 16 45,-2.3 45,-2.7 -38,-0.3 2,-0.3 -0.987 58.4 -79.8 173.7-163.8 38.0 2.5 29.7 43 45 A T E -aD 6 86A 50 -38,-1.8 -36,-2.6 -2,-0.3 2,-0.4 -0.885 16.7-151.3-128.1 154.6 39.7 4.8 32.2 44 46 A I E -aD 7 85A 2 41,-2.0 41,-2.7 -2,-0.3 2,-0.5 -0.992 16.4-160.3-126.0 121.4 42.3 4.4 34.9 45 47 A T E -aD 8 84A 9 -38,-2.8 -36,-2.8 -2,-0.4 2,-0.5 -0.920 2.4-164.1-110.4 122.4 42.1 6.9 37.7 46 48 A Y E -aD 9 83A 4 37,-3.1 37,-1.9 -2,-0.5 2,-0.6 -0.931 2.6-162.0-108.2 121.9 45.1 7.5 40.0 47 49 A L E -aD 10 82A 69 -38,-2.3 -36,-2.8 -2,-0.5 2,-0.4 -0.901 17.0-131.7-106.6 123.0 44.6 9.4 43.3 48 50 A L E -a 11 0A 10 33,-3.0 2,-0.5 -2,-0.6 -36,-0.2 -0.544 20.9-177.2 -76.8 123.3 47.6 10.9 45.0 49 51 A N E -a 12 0A 50 -38,-3.2 -36,-2.5 -2,-0.4 2,-0.7 -0.829 15.1-166.5-116.2 88.8 48.1 10.2 48.7 50 52 A D E +a 13 0A 42 -2,-0.5 3,-0.2 -38,-0.2 -36,-0.1 -0.694 22.7 163.0 -84.4 110.6 51.2 12.2 49.5 51 53 A Q + 0 0 114 -38,-2.8 -36,-0.3 -2,-0.7 -1,-0.1 0.109 54.9 90.1-109.5 18.4 52.7 11.3 52.9 52 54 A T S S- 0 0 8 -38,-0.2 -1,-0.1 -39,-0.1 -38,-0.1 0.625 83.6-134.2 -89.4 -19.8 56.1 12.9 52.2 53 55 A L S S+ 0 0 171 -3,-0.2 -2,-0.0 1,-0.1 -39,-0.0 0.612 78.9 111.1 63.1 18.0 55.5 16.4 53.5 54 56 A K S S- 0 0 87 50,-0.0 50,-2.6 49,-0.0 51,-0.6 0.175 89.4-114.4-104.8 12.3 57.2 17.5 50.2 55 57 A G - 0 0 26 48,-0.2 47,-0.1 1,-0.2 2,-0.0 0.826 44.5-169.8 67.1 38.7 54.1 19.1 48.7 56 58 A L + 0 0 7 47,-0.1 2,-0.3 -43,-0.1 47,-0.2 -0.308 10.8 174.5 -69.2 139.8 53.8 16.6 45.8 57 59 A K E -G 102 0B 100 45,-1.8 45,-2.6 -2,-0.0 24,-0.2 -0.988 33.7-112.6-139.1 138.7 51.4 17.3 43.0 58 60 A F E +G 101 0B 3 22,-3.1 43,-0.3 -2,-0.3 24,-0.1 -0.451 30.7 174.8 -63.6 139.9 50.9 15.3 39.7 59 61 A V E - 0 0 74 41,-3.2 2,-0.3 1,-0.4 42,-0.2 0.538 60.3 -55.0-118.6 -9.7 51.9 17.3 36.7 60 62 A G E -G 100 0B 17 40,-1.4 40,-2.3 20,-0.1 -1,-0.4 -0.968 52.4 -85.5 165.8-171.2 51.3 14.5 34.1 61 63 A V E -G 99 0B 19 -2,-0.3 2,-0.3 38,-0.2 38,-0.2 -0.997 41.5-147.6-128.5 126.6 52.2 11.0 33.1 62 64 A G E -G 98 0B 25 36,-3.2 36,-2.4 -2,-0.4 2,-0.4 -0.752 11.8-169.5-105.8 148.4 55.4 10.4 31.0 63 65 A F E -G 97 0B 43 -2,-0.3 34,-0.2 34,-0.2 -2,-0.0 -0.994 24.5-154.6-137.0 135.7 56.2 7.9 28.3 64 66 A V S S+ 0 0 122 32,-0.7 -1,-0.1 -2,-0.4 33,-0.1 0.780 107.7 35.4 -75.1 -26.7 59.5 6.9 26.6 65 67 A T S > S+ 0 0 74 31,-0.4 3,-1.4 1,-0.1 -1,-0.3 -0.571 75.3 162.3-122.7 69.2 57.4 5.8 23.6 66 68 A P T 3 + 0 0 67 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.584 68.7 55.5 -71.6 -11.6 54.5 8.3 23.7 67 69 A F T 3 S+ 0 0 198 1,-0.2 -3,-0.0 -3,-0.1 -2,-0.0 0.130 73.7 102.6-105.2 18.9 53.3 7.7 20.1 68 70 A D S < S- 0 0 49 -3,-1.4 -1,-0.2 1,-0.1 26,-0.0 0.607 83.0-130.3 -81.2 -10.5 52.7 4.0 20.5 69 71 A G S S+ 0 0 27 -3,-0.3 22,-0.5 2,-0.3 21,-0.3 0.489 74.3 117.8 77.2 6.8 48.9 4.4 20.9 70 72 A I S S+ 0 0 4 1,-0.2 2,-0.5 24,-0.1 19,-0.5 0.951 81.2 34.1 -71.4 -50.4 48.5 2.3 24.0 71 73 A I S S- 0 0 18 1,-0.1 -2,-0.3 16,-0.1 16,-0.2 -0.911 71.7-164.9-103.2 128.0 47.3 5.2 26.1 72 74 A D - 0 0 77 14,-2.2 2,-0.3 -2,-0.5 15,-0.2 0.828 63.8 -9.7 -80.7 -34.8 45.1 7.7 24.2 73 75 A A E -E 86 0A 43 13,-1.2 13,-2.5 2,-0.0 2,-0.4 -0.989 50.5-140.9-161.9 157.0 45.1 10.7 26.6 74 76 A V E -E 85 0A 57 -2,-0.3 2,-0.3 11,-0.2 11,-0.2 -0.987 17.0-170.1-123.8 134.3 46.0 11.9 30.1 75 77 A T E -E 84 0A 66 9,-2.5 9,-2.7 -2,-0.4 2,-0.3 -0.936 4.5-164.3-122.1 153.4 43.8 14.3 32.1 76 78 A I E -E 83 0A 82 -2,-0.3 7,-0.2 7,-0.2 2,-0.2 -0.983 18.1-121.0-138.3 143.7 44.8 16.0 35.4 77 79 A S > - 0 0 32 5,-2.5 3,-1.9 -2,-0.3 5,-0.1 -0.508 30.1-112.0 -84.2 162.5 42.8 17.7 38.1 78 80 A S T 3 S+ 0 0 129 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.0 0.739 116.6 50.2 -67.5 -23.8 43.5 21.4 39.0 79 81 A D T 3 S- 0 0 85 3,-0.0 -1,-0.3 -22,-0.0 -21,-0.1 0.342 108.5-121.6 -94.8 2.1 44.9 20.5 42.4 80 82 A G S < S+ 0 0 4 -3,-1.9 -22,-3.1 2,-0.2 -2,-0.1 0.621 83.2 114.2 67.6 13.5 47.3 17.8 41.0 81 83 A M S S+ 0 0 55 -24,-0.2 -33,-3.0 1,-0.1 2,-0.4 0.661 72.0 43.1 -87.6 -16.0 45.7 15.1 43.2 82 84 A L E +D 47 0A 60 -35,-0.2 -5,-2.5 -24,-0.1 2,-0.4 -0.994 53.4 177.8-133.5 138.9 44.2 13.1 40.3 83 85 A V E -DE 46 76A 0 -37,-1.9 -37,-3.1 -2,-0.4 2,-0.4 -0.987 13.4-163.6-127.8 146.7 45.5 11.9 36.9 84 86 A Q E -DE 45 75A 74 -9,-2.7 -9,-2.5 -2,-0.4 2,-0.4 -0.976 7.6-149.3-130.3 142.0 43.4 9.8 34.6 85 87 A L E -DE 44 74A 0 -41,-2.7 -41,-2.0 -2,-0.4 2,-0.6 -0.904 7.5-149.4-106.1 134.9 44.4 7.7 31.6 86 88 A V E +DE 43 73A 44 -13,-2.5 -14,-2.2 -2,-0.4 -13,-1.2 -0.955 18.3 179.8 -99.5 128.4 42.0 7.1 28.7 87 89 A D E -D 42 0A 1 -45,-2.7 -45,-2.3 -2,-0.6 -16,-0.1 -0.934 16.6-177.1-135.7 105.2 42.7 3.7 27.1 88 90 A L - 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