==== 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 3NJG . COMPND 2 MOLECULE: PEPTIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA ONEIDENSIS; . AUTHOR J.OSIPIUK,R.MULLIGAN,M.BARGASSA,F.COLLART,A.JOACHIMIAK,MIDWE . 119 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6895.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 75 63.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 11.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 39 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 . 14 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 3.4 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 5 A Q 0 0 239 0, 0.0 2,-0.2 0, 0.0 38,-0.1 0.000 360.0 360.0 360.0 150.2 -13.9 30.3 44.4 2 6 A G - 0 0 38 36,-0.1 2,-0.3 0, 0.0 38,-0.3 -0.504 360.0 -90.9-121.0-169.0 -16.3 27.7 45.9 3 7 A L E -a 40 0A 89 36,-0.9 38,-1.8 35,-0.2 2,-0.5 -0.880 24.1-147.2-107.7 148.1 -17.8 26.8 49.3 4 8 A A E -a 41 0A 57 -2,-0.3 2,-0.3 36,-0.2 38,-0.2 -0.961 14.9-168.0-116.4 118.4 -16.4 24.3 51.8 5 9 A Q E -a 42 0A 59 36,-2.2 38,-2.8 -2,-0.5 2,-0.4 -0.836 5.2-154.5-106.5 144.1 -18.9 22.4 53.9 6 10 A F E +a 43 0A 126 -2,-0.3 2,-0.4 36,-0.2 19,-0.4 -0.986 13.1 177.5-128.4 119.9 -17.9 20.3 57.0 7 11 A I E -a 44 0A 11 36,-3.1 38,-2.2 -2,-0.4 2,-0.5 -0.989 21.5-139.9-123.1 135.6 -19.8 17.3 58.4 8 12 A K E -aB 45 23A 96 15,-2.8 15,-2.4 -2,-0.4 2,-0.9 -0.853 9.9-149.8 -93.0 129.8 -18.8 15.2 61.4 9 13 A V E -aB 46 22A 0 36,-3.6 38,-3.2 -2,-0.5 2,-0.5 -0.860 16.2-168.6-100.7 96.8 -19.4 11.4 61.0 10 14 A N E -aB 47 21A 22 11,-2.7 11,-2.8 -2,-0.9 2,-0.5 -0.772 0.6-167.2 -86.4 128.9 -20.0 10.2 64.6 11 15 A V E +aB 48 20A 0 36,-2.7 38,-3.2 -2,-0.5 2,-0.3 -0.960 12.8 167.3-121.4 121.8 -20.0 6.4 64.8 12 16 A T E - B 0 19A 26 7,-2.3 7,-2.5 -2,-0.5 2,-0.4 -0.753 33.4-115.7-118.0 169.3 -21.2 4.7 68.0 13 17 A L E + B 0 18A 64 36,-0.4 2,-0.4 -2,-0.3 3,-0.0 -0.930 29.6 177.0-108.0 130.8 -22.1 1.1 68.8 14 18 A E E > S- B 0 17A 107 3,-3.0 3,-1.8 -2,-0.4 -2,-0.0 -0.995 76.9 -7.1-133.2 128.1 -25.7 0.1 69.6 15 19 A N T 3 S- 0 0 173 -2,-0.4 -1,-0.1 1,-0.3 -2,-0.0 0.897 131.7 -57.6 48.7 43.4 -26.6 -3.5 70.2 16 20 A G T 3 S+ 0 0 50 1,-0.2 -1,-0.3 -3,-0.0 -3,-0.0 0.482 120.1 98.1 74.8 4.5 -23.1 -4.4 69.1 17 21 A E E < S-B 14 0A 130 -3,-1.8 -3,-3.0 1,-0.0 -1,-0.2 -0.885 78.1 -94.2-127.1 153.0 -23.4 -2.7 65.7 18 22 A P E -B 13 0A 45 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.333 29.5-166.0 -71.3 145.6 -22.4 0.7 64.3 19 23 A V E -B 12 0A 44 -7,-2.5 -7,-2.3 -2,-0.0 2,-0.5 -0.999 11.6-146.1-129.6 127.7 -24.7 3.7 64.1 20 24 A F E +B 11 0A 24 -2,-0.4 2,-0.5 -9,-0.2 -9,-0.2 -0.855 17.7 179.6 -98.2 123.0 -23.8 6.7 62.0 21 25 A I E -B 10 0A 54 -11,-2.8 -11,-2.7 -2,-0.5 2,-0.4 -0.985 14.2-151.6-127.2 118.5 -24.8 10.1 63.3 22 26 A Y E -BC 9 30A 10 8,-0.7 8,-2.0 -2,-0.5 2,-0.4 -0.716 10.6-168.6 -89.3 135.8 -24.0 13.1 61.3 23 27 A T E -BC 8 29A 24 -15,-2.4 -15,-2.8 -2,-0.4 6,-0.2 -0.956 9.2-143.2-122.4 150.1 -23.4 16.5 62.9 24 28 A D > - 0 0 40 4,-2.2 3,-2.4 -2,-0.4 -17,-0.1 -0.334 41.6 -83.6-101.4-176.9 -23.1 19.9 61.2 25 29 A A T 3 S+ 0 0 92 -19,-0.4 -18,-0.1 1,-0.3 -1,-0.0 0.668 129.3 55.6 -67.0 -16.4 -21.0 22.9 62.0 26 30 A N T 3 S- 0 0 134 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.374 118.9-108.8 -87.5 -2.1 -23.6 24.0 64.5 27 31 A G S < S+ 0 0 58 -3,-2.4 2,-0.3 1,-0.3 -2,-0.1 0.608 73.9 141.1 80.3 13.8 -23.4 20.7 66.4 28 32 A Q - 0 0 111 1,-0.1 -4,-2.2 0, 0.0 -1,-0.3 -0.714 57.7-114.9 -90.2 142.3 -26.9 19.7 65.2 29 33 A V E +C 23 0A 109 -2,-0.3 2,-0.2 -6,-0.2 -6,-0.2 -0.452 48.8 158.4 -66.3 140.5 -27.8 16.2 64.1 30 34 A C E -C 22 0A 36 -8,-2.0 -8,-0.7 -2,-0.1 -1,-0.0 -0.831 54.3 -99.3-149.4-177.6 -28.5 16.1 60.4 31 35 A Q - 0 0 131 -2,-0.2 3,-0.1 2,-0.1 84,-0.1 0.453 52.7-116.7 -88.8 -6.1 -28.6 13.4 57.6 32 36 A G + 0 0 0 1,-0.3 2,-0.2 -10,-0.1 -9,-0.1 0.518 68.1 144.3 79.6 5.0 -25.2 14.4 56.2 33 37 A D - 0 0 78 81,-0.1 2,-0.4 83,-0.1 -1,-0.3 -0.468 32.9-160.4 -72.7 145.5 -26.8 15.4 52.9 34 38 A I E -f 116 0B 14 81,-1.7 83,-2.2 -2,-0.2 2,-0.5 -0.990 12.6-151.3-133.6 132.8 -25.4 18.4 51.1 35 39 A T E -f 117 0B 68 -2,-0.4 2,-0.6 81,-0.2 83,-0.2 -0.947 18.1-152.5 -99.0 128.2 -27.0 20.7 48.4 36 40 A V E +f 118 0B 4 81,-3.5 83,-3.4 -2,-0.5 3,-0.1 -0.924 24.6 168.5-108.5 120.7 -24.3 22.0 46.2 37 41 A T S S+ 0 0 86 -2,-0.6 2,-0.3 1,-0.3 -1,-0.1 0.399 71.7 10.4-112.5 -7.1 -25.1 25.4 44.6 38 42 A Q S S- 0 0 83 47,-0.1 -1,-0.3 -35,-0.1 -35,-0.2 -0.955 99.9 -63.8-157.8 171.5 -21.6 26.1 43.3 39 43 A A S S+ 0 0 39 47,-0.4 -36,-0.9 -2,-0.3 2,-0.3 -0.215 77.8 103.2 -56.0 138.1 -18.3 24.4 42.8 40 44 A G E -aD 3 85A 17 45,-3.2 45,-2.9 -38,-0.3 2,-0.3 -0.979 57.7 -75.1 176.0-159.9 -16.6 23.4 46.1 41 45 A T E -aD 4 84A 47 -38,-1.8 -36,-2.2 -2,-0.3 2,-0.4 -0.876 16.1-151.3-129.5 153.3 -15.8 20.7 48.6 42 46 A I E -aD 5 83A 1 41,-1.9 41,-2.8 -2,-0.3 2,-0.5 -0.999 16.5-158.9-124.4 126.6 -17.4 18.6 51.3 43 47 A T E -aD 6 82A 7 -38,-2.8 -36,-3.1 -2,-0.4 2,-0.6 -0.936 3.6-165.3-112.1 121.3 -15.3 17.4 54.2 44 48 A Y E -aD 7 81A 0 37,-3.2 37,-1.9 -2,-0.5 2,-0.5 -0.945 5.3-162.3-106.5 117.5 -16.3 14.5 56.4 45 49 A L E -aD 8 80A 65 -38,-2.2 -36,-3.6 -2,-0.6 2,-0.4 -0.875 15.8-133.0-100.5 125.6 -14.4 14.1 59.8 46 50 A L E -a 9 0A 9 33,-3.0 2,-0.5 -2,-0.5 -36,-0.2 -0.631 20.6-177.7 -78.6 126.4 -14.6 10.7 61.5 47 51 A N E -a 10 0A 43 -38,-3.2 -36,-2.7 -2,-0.4 2,-0.7 -0.881 13.8-166.7-119.4 93.6 -15.4 10.6 65.2 48 52 A D E +a 11 0A 45 -2,-0.5 3,-0.2 -38,-0.2 -36,-0.2 -0.745 22.5 163.1 -85.9 114.2 -15.2 6.9 66.0 49 53 A Q + 0 0 117 -38,-3.2 -36,-0.4 -2,-0.7 -1,-0.1 0.073 54.7 90.8-113.9 21.2 -16.7 6.1 69.4 50 54 A T S S- 0 0 7 -38,-0.2 -1,-0.1 -39,-0.2 -38,-0.1 0.611 83.7-132.7 -90.8 -15.3 -17.0 2.4 68.8 51 55 A L S S+ 0 0 168 -3,-0.2 -39,-0.0 1,-0.1 -2,-0.0 0.578 79.9 110.7 63.8 11.8 -13.6 1.1 70.1 52 56 A K S S- 0 0 86 50,-0.0 50,-2.7 49,-0.0 51,-0.7 0.251 89.4-115.4-103.7 14.5 -13.4 -0.9 66.8 53 57 A G - 0 0 29 48,-0.2 47,-0.1 49,-0.2 2,-0.1 0.849 44.7-169.2 60.9 42.7 -10.5 1.1 65.3 54 58 A L + 0 0 6 47,-0.1 2,-0.3 -43,-0.1 47,-0.2 -0.326 11.8 174.0 -66.2 141.5 -12.6 2.5 62.4 55 59 A K E -H 100 0C 97 45,-1.5 45,-2.5 -2,-0.1 24,-0.2 -0.988 34.6-110.9-144.9 135.9 -10.8 4.3 59.5 56 60 A F E +H 99 0C 6 22,-3.0 43,-0.3 -2,-0.3 24,-0.1 -0.469 29.7 176.3 -61.5 136.3 -12.3 5.6 56.3 57 61 A V E - 0 0 67 41,-3.2 2,-0.3 1,-0.4 42,-0.2 0.544 61.4 -60.4-109.6 -18.2 -11.1 3.7 53.2 58 62 A G E -H 98 0C 11 40,-1.4 40,-2.2 20,-0.1 2,-0.4 -0.978 52.2 -79.4 168.8-163.8 -13.2 5.7 50.7 59 63 A V E -H 97 0C 20 -2,-0.3 2,-0.3 38,-0.2 38,-0.2 -0.998 41.0-148.5-132.5 122.9 -16.7 6.7 49.6 60 64 A G E -H 96 0C 25 36,-3.3 36,-2.2 -2,-0.4 2,-0.4 -0.768 12.1-171.3-103.0 143.6 -18.7 4.2 47.6 61 65 A F E -H 95 0C 43 -2,-0.3 34,-0.2 34,-0.2 4,-0.0 -0.988 24.7-153.7-134.2 134.8 -21.3 4.9 44.9 62 66 A V S S+ 0 0 132 32,-0.5 -1,-0.1 -2,-0.4 3,-0.1 0.806 106.0 36.9 -74.3 -25.3 -23.8 2.6 43.1 63 67 A T S > S+ 0 0 75 31,-0.4 3,-1.4 1,-0.1 -1,-0.3 -0.609 73.7 162.6-122.2 67.7 -23.7 5.1 40.2 64 68 A P T 3 + 0 0 70 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.608 69.8 54.6 -68.3 -12.8 -20.0 6.2 40.2 65 69 A F T 3 S+ 0 0 196 1,-0.2 -3,-0.0 -3,-0.1 -2,-0.0 0.169 73.1 103.8-107.0 21.2 -20.0 7.6 36.7 66 70 A D S < S- 0 0 51 -3,-1.4 -1,-0.2 1,-0.1 26,-0.0 0.563 82.4-129.6 -83.5 -6.8 -23.0 10.0 37.1 67 71 A G S S+ 0 0 39 -3,-0.3 22,-0.5 2,-0.3 21,-0.3 0.496 75.7 115.7 73.7 7.3 -20.7 13.1 37.3 68 72 A I S S+ 0 0 5 1,-0.2 2,-0.5 20,-0.1 19,-0.5 0.961 80.7 36.6 -71.4 -48.5 -22.2 14.5 40.5 69 73 A I - 0 0 21 1,-0.1 -2,-0.3 16,-0.1 16,-0.2 -0.905 68.5-165.3-103.3 128.6 -19.0 14.1 42.5 70 74 A D - 0 0 104 14,-2.3 2,-0.3 -2,-0.5 15,-0.2 0.846 65.3 -13.9 -78.7 -37.7 -15.7 14.7 40.6 71 75 A A E -E 84 0A 35 13,-1.3 13,-2.6 2,-0.0 2,-0.4 -0.992 49.6-136.7-164.5 158.6 -13.3 13.1 43.1 72 76 A V E -E 83 0A 51 -2,-0.3 2,-0.3 11,-0.2 11,-0.2 -0.987 17.8-170.8-122.9 135.5 -12.7 11.7 46.6 73 77 A T E -E 82 0A 67 9,-2.6 9,-2.4 -2,-0.4 2,-0.3 -0.925 5.4-163.7-123.0 152.8 -9.5 12.4 48.6 74 78 A I E -E 81 0A 82 -2,-0.3 7,-0.2 7,-0.2 2,-0.2 -0.985 19.0-119.0-139.2 142.3 -8.6 10.6 51.9 75 79 A S > - 0 0 36 5,-2.5 3,-2.0 -2,-0.3 5,-0.1 -0.489 29.1-115.6 -79.5 157.3 -6.2 11.4 54.7 76 80 A S T 3 S+ 0 0 128 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.0 0.687 115.5 51.7 -67.1 -22.5 -3.4 9.0 55.5 77 81 A D T 3 S- 0 0 84 3,-0.1 -1,-0.3 -22,-0.0 -21,-0.1 0.357 109.5-121.3 -94.4 6.5 -4.8 8.3 59.0 78 82 A G S < S+ 0 0 4 -3,-2.0 -22,-3.0 2,-0.2 -2,-0.1 0.618 82.4 114.7 62.6 16.3 -8.3 7.5 57.6 79 83 A M S S+ 0 0 55 -24,-0.2 -33,-3.0 1,-0.1 2,-0.4 0.635 71.7 41.7 -92.6 -11.2 -9.9 10.3 59.7 80 84 A L E -D 45 0A 59 -35,-0.2 -5,-2.5 -24,-0.1 2,-0.4 -0.996 52.0-179.6-138.3 137.5 -11.0 12.5 56.8 81 85 A V E -DE 44 74A 0 -37,-1.9 -37,-3.2 -2,-0.4 2,-0.4 -0.977 14.4-164.6-122.8 144.7 -12.5 12.1 53.4 82 86 A Q E -DE 43 73A 76 -9,-2.4 -9,-2.6 -2,-0.4 2,-0.4 -0.983 6.9-149.0-128.6 141.1 -13.2 15.1 51.2 83 87 A L E -DE 42 72A 0 -41,-2.8 -41,-1.9 -2,-0.4 2,-0.6 -0.910 6.0-147.6-108.5 134.6 -15.4 15.3 48.1 84 88 A V E +DE 41 71A 41 -13,-2.6 -14,-2.3 -2,-0.4 -13,-1.3 -0.924 19.1 179.9 -99.0 127.1 -14.7 17.6 45.2 85 89 A D E -D 40 0A 1 -45,-2.9 -45,-3.2 -2,-0.6 -16,-0.1 -0.956 15.0-178.5-131.3 108.2 -18.0 18.7 43.5 86 90 A L - 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