==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-MAY-07 2PRX . COMPND 2 MOLECULE: THIOESTERASE SUPERFAMILY PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA LOIHICA; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 228 13 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11386.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 156 68.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 92 40.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.9 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 . 1 0.4 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 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 8 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 39 17.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.9 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 1 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 4 0 2 0 3 0 2 2 2 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 0 0 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 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 6 A F > 0 0 54 0, 0.0 4,-1.0 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 118.7 -25.6 6.5 20.3 2 7 A Q T 4 + 0 0 25 13,-0.4 12,-0.1 1,-0.2 14,-0.1 0.798 360.0 55.7 -86.9 -19.2 -28.4 7.6 18.2 3 8 A D T 4 S+ 0 0 118 2,-0.2 -1,-0.2 1,-0.2 11,-0.0 0.685 107.4 53.7 -80.0 -21.2 -31.1 8.0 20.8 4 9 A A T 4 0 0 85 -3,-0.2 -2,-0.2 1,-0.2 -1,-0.2 0.741 360.0 360.0 -76.9 -26.4 -28.6 10.4 22.5 5 10 A Y < 0 0 88 -4,-1.0 -2,-0.2 2,-0.0 -1,-0.2 -0.344 360.0 360.0-166.1 360.0 -28.4 12.3 19.2 6 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 7 15 A S 0 0 132 0, 0.0 -2,-0.0 0, 0.0 -5,-0.0 0.000 360.0 360.0 360.0 7.9 -31.7 12.8 13.9 8 16 A H + 0 0 118 146,-0.2 145,-0.3 2,-0.0 2,-0.0 0.240 360.0 96.4-112.5 19.5 -32.9 12.4 10.3 9 17 A C S S- 0 0 57 2,-0.2 145,-0.1 143,-0.1 144,-0.1 0.086 92.0 -95.5 -78.3-167.8 -30.4 9.9 9.0 10 18 A Y 0 0 80 143,-0.1 40,-0.1 36,-0.1 144,-0.1 0.047 360.0 360.0 -98.6 8.7 -30.7 6.0 8.7 11 19 A G 0 0 33 -9,-0.1 -2,-0.2 39,-0.1 3,-0.1 -0.759 360.0 360.0 -91.6 360.0 -28.9 5.8 12.0 12 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 13 30 A L 0 0 23 0, 0.0 2,-0.6 0, 0.0 -11,-0.1 0.000 360.0 360.0 360.0 134.0 -29.4 1.7 13.3 14 31 A K - 0 0 99 11,-0.4 11,-0.5 -3,-0.1 2,-0.3 -0.944 360.0-172.0-107.9 116.0 -29.2 1.4 17.1 15 32 A S + 0 0 7 -2,-0.6 -13,-0.4 9,-0.1 2,-0.3 -0.880 6.3 175.0-114.0 149.7 -25.6 1.4 18.3 16 33 A Y E -A 23 0A 136 7,-1.9 7,-2.1 -2,-0.3 2,-0.2 -0.952 36.2 -89.3-147.3 156.3 -24.4 0.7 21.8 17 34 A W E -A 22 0A 133 -2,-0.3 5,-0.3 5,-0.2 3,-0.1 -0.486 27.2-172.7 -68.4 138.0 -21.3 0.3 23.9 18 35 A R E > -A 21 0A 133 3,-3.8 3,-1.5 -2,-0.2 2,-0.8 -0.582 64.2 -76.7-123.9 65.0 -20.0 -3.3 24.2 19 36 A G T 3 S- 0 0 59 1,-0.3 -1,-0.1 -2,-0.1 -2,-0.0 -0.714 112.0 -12.7 80.6-114.3 -17.4 -2.7 26.8 20 37 A E T 3 S+ 0 0 169 -2,-0.8 70,-0.4 -3,-0.1 -1,-0.3 0.500 136.8 62.8 -98.2 -14.2 -14.5 -1.0 24.9 21 38 A Q E < S-A 18 0A 74 -3,-1.5 -3,-3.8 68,-0.1 2,-0.3 -0.532 79.6-133.4 -99.7 165.9 -16.0 -1.9 21.6 22 39 A T E -AB 17 88A 4 66,-1.6 66,-1.6 -5,-0.3 2,-0.3 -0.776 23.8-167.1-113.9 170.4 -19.3 -0.8 20.2 23 40 A I E +AB 16 87A 18 -7,-2.1 -7,-1.9 -2,-0.3 2,-0.3 -0.989 13.2 174.6-159.6 152.3 -21.9 -3.0 18.6 24 41 A A E - B 0 86A 1 62,-2.7 62,-4.0 -2,-0.3 2,-0.3 -0.968 13.6-149.1-152.6 163.3 -25.1 -3.1 16.5 25 42 A H E - B 0 85A 74 -11,-0.5 -11,-0.4 -2,-0.3 2,-0.3 -0.960 13.8-173.9-135.2 149.3 -27.5 -5.5 14.9 26 43 A F E - B 0 84A 37 58,-1.9 58,-4.5 -2,-0.3 56,-0.0 -0.994 18.6-149.8-151.3 148.4 -29.7 -5.2 11.8 27 44 A X - 0 0 108 -2,-0.3 56,-0.1 56,-0.2 53,-0.0 -0.942 23.6-139.6-119.3 99.7 -32.3 -7.0 9.8 28 45 A P - 0 0 9 0, 0.0 53,-0.1 0, 0.0 5,-0.0 -0.288 23.2-115.8 -52.4 144.7 -32.4 -6.4 6.1 29 46 A K > - 0 0 122 1,-0.1 3,-2.4 51,-0.0 52,-0.1 -0.562 33.1-103.6 -79.6 155.3 -35.8 -6.1 4.6 30 47 A P T 3 S+ 0 0 111 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.705 121.0 53.5 -54.7 -24.0 -36.7 -8.8 2.0 31 48 A F T 3 S+ 0 0 119 1,-0.2 2,-2.0 2,-0.0 0, 0.0 0.634 78.3 95.4 -91.0 -8.7 -36.1 -6.5 -0.9 32 49 A H < + 0 0 20 -3,-2.4 8,-3.0 8,-0.0 -1,-0.2 -0.068 63.6 147.5 -73.3 42.5 -32.6 -5.4 0.2 33 50 A T B -L 39 0B 23 -2,-2.0 97,-0.3 95,-0.3 6,-0.2 -0.307 45.2-171.0 -81.1 164.3 -31.1 -8.0 -2.1 34 51 A A S S- 0 0 26 4,-1.2 94,-0.3 1,-1.1 97,-0.2 0.749 88.7 -23.9-102.6 -72.6 -27.9 -8.1 -4.2 35 52 A I S > S- 0 0 42 93,-0.1 3,-1.7 92,-0.1 -1,-1.1 -0.699 106.3 -59.2-123.2 159.3 -28.8 -11.4 -6.1 36 53 A P T 3 S+ 0 0 97 0, 0.0 3,-0.1 0, 0.0 -1,-0.0 -0.169 124.7 21.1 -50.5 135.2 -31.4 -13.8 -4.5 37 54 A G T 3 S+ 0 0 46 1,-0.2 43,-2.9 42,-0.1 2,-0.3 0.279 112.3 78.7 95.9 -11.5 -30.4 -15.2 -1.2 38 55 A F B < S-M 79 0C 73 -3,-1.7 -4,-1.2 41,-0.3 2,-0.3 -0.867 76.5-104.2-134.2 162.9 -27.9 -12.4 -0.3 39 56 A V B -L 33 0B 7 39,-3.0 39,-0.4 -2,-0.3 -6,-0.3 -0.684 38.6-100.6 -96.6 134.0 -27.8 -8.9 1.0 40 57 A Y > - 0 0 10 -8,-3.0 4,-1.9 -2,-0.3 3,-0.3 -0.173 21.3-140.1 -52.1 129.1 -27.1 -5.7 -1.0 41 58 A G H > S+ 0 0 15 1,-0.2 4,-3.3 2,-0.2 5,-0.2 0.848 100.6 59.0 -58.1 -38.2 -23.6 -4.3 -0.7 42 59 A G H > S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.869 106.0 48.8 -58.1 -45.4 -24.8 -0.7 -0.5 43 60 A L H > S+ 0 0 5 -3,-0.3 4,-2.4 2,-0.2 5,-0.2 0.913 112.0 49.1 -59.0 -48.9 -26.9 -1.5 2.5 44 61 A I H X S+ 0 0 2 -4,-1.9 4,-1.9 1,-0.2 5,-0.2 0.968 113.2 45.7 -58.1 -51.3 -23.9 -3.2 4.1 45 62 A A H X S+ 0 0 1 -4,-3.3 4,-1.6 1,-0.2 -1,-0.2 0.861 111.3 55.6 -60.0 -30.9 -21.6 -0.2 3.3 46 63 A S H X S+ 0 0 5 -4,-1.8 4,-1.8 -5,-0.2 -2,-0.2 0.890 106.9 48.0 -67.0 -44.7 -24.4 2.0 4.7 47 64 A L H X S+ 0 0 2 -4,-2.4 4,-2.1 1,-0.2 5,-0.3 0.781 108.9 53.4 -71.5 -30.7 -24.6 0.2 8.1 48 65 A I H X S+ 0 0 0 -4,-1.9 4,-2.8 -5,-0.2 5,-0.2 0.954 108.5 51.9 -66.8 -41.5 -20.8 0.4 8.5 49 66 A D H X S+ 0 0 14 -4,-1.6 4,-1.9 -5,-0.2 5,-0.2 0.921 114.5 39.4 -57.7 -49.7 -20.9 4.1 7.9 50 67 A C H X S+ 0 0 13 -4,-1.8 4,-2.5 1,-0.2 -1,-0.2 0.875 118.0 48.3 -79.3 -29.8 -23.6 4.9 10.5 51 68 A H H X S+ 0 0 0 -4,-2.1 4,-3.6 -5,-0.2 -2,-0.2 0.921 113.4 49.2 -69.0 -36.4 -22.2 2.4 13.0 52 69 A G H X S+ 0 0 0 -4,-2.8 4,-1.7 -5,-0.3 -2,-0.2 0.829 114.7 43.1 -69.6 -35.9 -18.7 3.8 12.5 53 70 A T H X S+ 0 0 27 -4,-1.9 4,-2.7 -5,-0.2 5,-0.2 0.907 114.3 51.0 -75.7 -43.6 -19.9 7.4 12.9 54 71 A G H X S+ 0 0 10 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.968 111.9 47.8 -54.7 -54.0 -22.0 6.4 15.9 55 72 A S H X S+ 0 0 1 -4,-3.6 4,-2.3 1,-0.2 -1,-0.2 0.873 110.4 53.8 -51.6 -42.7 -19.0 4.7 17.3 56 73 A A H X S+ 0 0 0 -4,-1.7 4,-2.7 2,-0.2 5,-0.2 0.951 107.3 47.7 -60.4 -52.8 -17.0 7.8 16.6 57 74 A S H X S+ 0 0 20 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.911 113.0 48.6 -59.9 -43.5 -19.2 10.2 18.4 58 75 A A H < S+ 0 0 19 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.972 112.1 49.3 -60.7 -50.1 -19.5 8.0 21.5 59 76 A A H < S+ 0 0 21 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.876 109.6 50.3 -55.4 -45.7 -15.7 7.6 21.6 60 77 A A H < 0 0 40 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.925 360.0 360.0 -61.2 -42.7 -14.9 11.3 21.3 61 78 A Q < 0 0 188 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.701 360.0 360.0 -56.7 360.0 -17.4 12.0 24.1 62 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 63 92 A P 0 0 84 0, 0.0 2,-0.4 0, 0.0 -2,-0.1 0.000 360.0 360.0 360.0 134.6 -20.8 15.7 19.2 64 93 A R - 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