==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 22-JAN-11 3QFO . COMPND 2 MOLECULE: PUTATIVE UNCHARACTERIZED PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR Y.L.JIANG,J.W.ZHANG,W.L.YU,W.CHENG,C.C.ZHANG,C.Z.ZHOU,Y.CHEN . 500 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19900.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 360 72.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 7.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 14.4 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 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 1.2 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-2), SAME NUMBER PER 100 RESIDUES . 2 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 . 35 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 128 25.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.2 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 2 0 0 4 2 4 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 6 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 0 PARALLEL BRIDGES PER LADDER . 3 0 0 0 5 2 0 0 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 2 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 M 0 0 150 0, 0.0 2,-0.4 0, 0.0 206,-0.2 0.000 360.0 360.0 360.0 139.3 2.0 -9.2 28.2 2 4 A T E -A 206 0A 41 204,-2.9 204,-2.7 2,-0.0 2,-0.6 -0.993 360.0-160.0-125.5 122.2 2.2 -8.6 24.5 3 5 A K E -A 205 0A 53 -2,-0.4 27,-2.1 202,-0.2 28,-1.8 -0.906 12.1-169.6-105.6 118.4 1.2 -5.2 23.1 4 6 A I E -Ab 204 31A 0 200,-3.5 200,-3.0 -2,-0.6 2,-0.5 -0.941 12.2-154.5-118.6 122.9 0.4 -5.1 19.3 5 7 A A E -Ab 203 32A 0 26,-2.4 28,-2.6 -2,-0.5 2,-0.6 -0.804 12.9-147.0 -90.6 127.0 -0.1 -2.1 17.1 6 8 A L E -Ab 202 33A 0 196,-3.0 196,-1.1 -2,-0.5 2,-0.5 -0.877 15.3-169.0 -96.5 122.2 -2.3 -2.7 14.1 7 9 A L E + b 0 34A 1 26,-3.5 28,-2.8 -2,-0.6 29,-0.4 -0.961 16.4 159.8-115.2 121.7 -1.2 -0.6 11.1 8 10 A S + 0 0 0 -2,-0.5 175,-2.3 192,-0.3 176,-0.3 -0.983 48.2 9.5-142.1 150.5 -3.4 -0.4 8.1 9 11 A D + 0 0 0 27,-2.8 175,-2.1 -2,-0.3 176,-0.6 0.906 57.4 160.5 53.7 52.8 -4.2 1.7 5.0 10 12 A I > - 0 0 0 27,-0.9 3,-2.0 26,-0.3 28,-0.2 0.861 22.1-168.7 -67.6 -42.3 -1.2 4.0 5.2 11 13 A H T 3 - 0 0 6 26,-2.4 31,-1.5 1,-0.3 28,-0.3 0.831 67.3 -59.6 52.6 41.2 -1.6 4.9 1.5 12 14 A G T 3 S+ 0 0 0 26,-2.9 32,-3.5 1,-0.2 2,-1.6 0.598 88.5 152.1 67.7 14.2 1.7 6.6 1.3 13 15 A N <> - 0 0 0 -3,-2.0 4,-2.6 29,-0.2 -1,-0.2 -0.591 19.4-179.0 -79.8 89.5 0.9 9.2 4.0 14 16 A T H > S+ 0 0 8 -2,-1.6 4,-2.2 1,-0.2 -1,-0.2 0.886 75.4 45.0 -57.4 -48.7 4.4 9.8 5.2 15 17 A T H > S+ 0 0 21 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.892 114.0 49.1 -68.8 -41.5 3.7 12.3 7.9 16 18 A A H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.937 112.3 48.8 -63.3 -45.7 0.7 10.3 9.4 17 19 A L H X S+ 0 0 0 -4,-2.6 4,-2.9 1,-0.2 -2,-0.2 0.908 110.2 50.4 -60.6 -44.9 2.8 7.1 9.4 18 20 A E H X S+ 0 0 63 -4,-2.2 4,-1.5 1,-0.2 -1,-0.2 0.875 112.5 47.6 -61.2 -37.8 5.8 8.8 11.2 19 21 A A H X S+ 0 0 24 -4,-1.9 4,-1.9 2,-0.2 -2,-0.2 0.889 112.7 48.0 -71.4 -40.6 3.4 10.3 13.8 20 22 A V H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.892 111.1 51.3 -64.5 -43.5 1.7 6.9 14.4 21 23 A L H X S+ 0 0 3 -4,-2.9 4,-1.6 1,-0.2 -2,-0.2 0.832 110.7 48.8 -63.5 -33.6 5.0 5.1 14.7 22 24 A A H X S+ 0 0 41 -4,-1.5 4,-2.0 2,-0.2 -1,-0.2 0.842 110.7 50.1 -73.3 -35.8 6.2 7.7 17.2 23 25 A D H X S+ 0 0 23 -4,-1.9 4,-1.5 2,-0.2 -2,-0.2 0.935 112.0 48.2 -64.1 -45.6 3.0 7.3 19.2 24 26 A A H <>S+ 0 0 0 -4,-2.5 5,-2.0 2,-0.2 4,-0.3 0.844 109.4 52.5 -63.2 -38.1 3.4 3.5 19.2 25 27 A R H ><5S+ 0 0 163 -4,-1.6 3,-1.4 1,-0.2 -1,-0.2 0.921 107.7 52.3 -63.5 -46.3 7.1 3.7 20.3 26 28 A Q H 3<5S+ 0 0 150 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.833 107.2 53.0 -55.9 -36.1 6.0 5.9 23.2 27 29 A L T 3<5S- 0 0 45 -4,-1.5 -1,-0.3 -5,-0.1 -2,-0.2 0.518 113.9-118.3 -81.7 -4.9 3.4 3.3 24.2 28 30 A G T < 5 - 0 0 44 -3,-1.4 -25,-0.2 -4,-0.3 -3,-0.2 0.867 39.5-168.7 68.4 39.8 6.1 0.5 24.3 29 31 A V < - 0 0 17 -5,-2.0 -25,-0.2 1,-0.1 -1,-0.2 -0.375 13.2-160.9 -59.7 135.4 4.5 -1.6 21.5 30 32 A D + 0 0 82 -27,-2.1 2,-0.3 1,-0.2 -26,-0.2 0.774 67.9 10.0 -91.2 -37.1 6.1 -5.1 21.2 31 33 A E E -b 4 0A 40 -28,-1.8 -26,-2.4 24,-0.0 2,-0.4 -0.972 61.6-139.8-145.5 165.8 5.0 -6.0 17.7 32 34 A Y E -bc 5 57A 11 24,-2.1 26,-1.9 -2,-0.3 27,-1.0 -0.958 5.3-158.8-127.3 136.7 3.3 -4.6 14.6 33 35 A W E -bc 6 59A 0 -28,-2.6 -26,-3.5 -2,-0.4 2,-0.6 -0.986 10.3-154.0-115.9 133.4 0.8 -6.1 12.3 34 36 A L E -bc 7 60A 1 25,-2.5 27,-1.9 -2,-0.4 -26,-0.2 -0.914 10.8-174.6-113.0 111.6 0.5 -4.6 8.8 35 37 A L - 0 0 0 -28,-2.8 126,-0.2 -2,-0.6 -27,-0.2 0.427 45.0-114.3 -90.0 -0.8 -2.9 -5.0 7.2 36 38 A G S S+ 0 0 0 -29,-0.4 -27,-2.8 27,-0.1 -26,-0.3 -0.273 78.2 111.3 99.8-179.3 -1.9 -3.6 3.8 37 39 A D + 0 0 2 -28,-0.2 -26,-2.4 -29,-0.2 -27,-0.9 0.970 46.0 157.8 60.1 67.7 -2.6 -0.7 1.5 38 40 A I + 0 0 3 -28,-0.2 -26,-2.9 -29,-0.2 2,-0.3 0.939 48.1 38.8 -87.1 -55.5 0.9 0.6 2.1 39 41 A L S S+ 0 0 2 -28,-0.3 -28,-0.1 -27,-0.1 -1,-0.1 -0.790 78.8 70.1-107.3 144.9 1.8 2.9 -0.9 40 42 A M S S+ 0 0 2 4,-0.4 -28,-0.1 -2,-0.3 -27,-0.1 0.505 74.1 26.6 81.4 142.2 -0.3 5.3 -3.0 41 43 A P S S+ 0 0 5 0, 0.0 -29,-0.2 0, 0.0 200,-0.1 -0.926 103.9 78.8 -91.2 21.3 -1.9 7.8 -3.5 42 44 A G S S- 0 0 1 -31,-1.5 -2,-0.2 2,-0.1 -29,-0.2 -0.097 89.1 -97.1 -87.0-175.9 0.3 9.6 -0.9 43 45 A T S S+ 0 0 2 -31,-0.2 -30,-0.2 -3,-0.1 -31,-0.1 0.742 82.5 106.6 -71.7 -30.4 3.8 11.0 -0.9 44 46 A G + 0 0 3 -32,-3.5 -4,-0.4 1,-0.1 -2,-0.1 -0.292 25.3 133.0 -75.5 133.0 5.7 8.2 0.6 45 47 A R S >> S+ 0 0 11 -2,-0.1 4,-1.6 -6,-0.1 3,-0.7 0.232 79.7 9.3-130.8-101.0 8.0 5.9 -1.2 46 48 A R H 3> S+ 0 0 77 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.881 126.7 58.2 -53.5 -46.8 11.4 4.9 0.0 47 49 A R H 3> S+ 0 0 115 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.840 104.8 51.5 -54.5 -37.1 10.8 6.6 3.4 48 50 A I H <> S+ 0 0 0 -3,-0.7 4,-2.0 2,-0.2 -1,-0.2 0.941 110.8 45.8 -67.7 -48.2 7.7 4.3 4.0 49 51 A L H X S+ 0 0 18 -4,-1.6 4,-2.2 1,-0.2 -2,-0.2 0.900 113.2 51.2 -62.5 -38.9 9.6 1.1 3.3 50 52 A D H X S+ 0 0 64 -4,-2.5 4,-1.1 2,-0.2 -1,-0.2 0.922 108.3 50.6 -64.1 -47.9 12.6 2.2 5.5 51 53 A L H < S+ 0 0 10 -4,-2.1 3,-0.4 1,-0.2 -1,-0.2 0.888 113.1 46.3 -55.8 -42.0 10.3 3.0 8.4 52 54 A L H >< S+ 0 0 6 -4,-2.0 3,-2.0 1,-0.2 -2,-0.2 0.856 104.4 61.3 -70.4 -35.6 8.6 -0.4 8.2 53 55 A D H 3< S+ 0 0 127 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.759 99.0 58.4 -59.8 -25.9 12.1 -2.1 7.9 54 56 A Q T 3< S+ 0 0 141 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.480 95.6 92.6 -79.0 -4.4 12.8 -0.7 11.3 55 57 A L S < S- 0 0 30 -3,-2.0 2,-1.6 -4,-0.1 -24,-0.0 -0.704 79.9-125.3-103.2 143.3 9.8 -2.5 12.8 56 58 A P - 0 0 69 0, 0.0 -24,-2.1 0, 0.0 2,-0.7 -0.654 39.9-175.8 -73.7 83.3 9.2 -5.9 14.4 57 59 A I E +c 32 0A 50 -2,-1.6 -24,-0.2 -26,-0.2 3,-0.1 -0.791 15.4 169.2 -90.2 113.8 6.5 -6.9 12.0 58 60 A T E + 0 0 51 -26,-1.9 2,-0.3 -2,-0.7 -25,-0.2 0.476 66.5 32.5-106.9 -7.4 5.1 -10.3 13.1 59 61 A A E +c 33 0A 1 -27,-1.0 -25,-2.5 2,-0.0 2,-0.3 -0.969 62.4 170.1-150.4 138.0 2.1 -10.4 10.8 60 62 A R E -c 34 0A 49 -2,-0.3 2,-0.3 -27,-0.2 -25,-0.2 -0.985 5.3-177.0-150.8 131.9 1.5 -9.0 7.3 61 63 A V - 0 0 2 -27,-1.9 2,-0.4 -2,-0.3 50,-0.2 -0.928 32.5 -96.6-131.9 163.2 -1.2 -9.4 4.7 62 64 A L - 0 0 13 48,-2.2 64,-0.4 -2,-0.3 2,-0.2 -0.595 31.8-159.5 -84.1 122.0 -1.9 -8.3 1.1 63 65 A G >> - 0 0 0 -2,-0.4 4,-1.0 63,-0.1 3,-0.9 -0.575 31.2-112.5 -90.3 162.2 -4.0 -5.2 0.5 64 66 A N H 3> S+ 0 0 24 68,-0.8 4,-2.1 1,-0.2 5,-0.1 0.763 115.2 62.3 -66.1 -25.5 -5.8 -4.5 -2.8 65 67 A W H 3> S+ 0 0 54 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.735 96.9 58.3 -72.3 -22.9 -3.5 -1.5 -3.5 66 68 A E H <> S+ 0 0 5 -3,-0.9 4,-1.5 2,-0.2 -1,-0.2 0.867 109.1 45.3 -67.9 -39.0 -0.5 -3.8 -3.5 67 69 A D H X S+ 0 0 39 -4,-1.0 4,-3.0 2,-0.2 5,-0.2 0.902 111.5 52.9 -66.0 -44.0 -2.2 -5.7 -6.4 68 70 A S H X S+ 0 0 32 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.887 109.3 48.1 -60.3 -41.8 -3.0 -2.4 -8.1 69 71 A L H X S+ 0 0 2 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.888 111.1 52.3 -64.9 -38.4 0.6 -1.3 -7.9 70 72 A W H X S+ 0 0 42 -4,-1.5 4,-0.8 1,-0.2 -2,-0.2 0.954 111.1 45.2 -64.4 -51.6 1.6 -4.7 -9.3 71 73 A H H <>S+ 0 0 74 -4,-3.0 5,-1.6 1,-0.2 3,-0.5 0.870 111.8 55.5 -53.5 -42.9 -0.7 -4.4 -12.3 72 74 A G H ><5S+ 0 0 3 -4,-2.1 3,-1.3 1,-0.2 5,-0.3 0.908 107.2 45.5 -61.4 -45.1 0.4 -0.8 -12.8 73 75 A V H 3<5S+ 0 0 23 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.617 109.2 58.3 -79.0 -10.1 4.1 -1.5 -13.1 74 76 A R T 3<5S- 0 0 127 -4,-0.8 -1,-0.3 -3,-0.5 -2,-0.2 0.269 113.7-115.7 -98.6 4.1 3.3 -4.5 -15.4 75 77 A K T < 5S+ 0 0 190 -3,-1.3 -3,-0.2 -4,-0.1 -2,-0.1 0.927 75.7 128.7 65.6 51.0 1.5 -2.2 -18.0 76 78 A E < + 0 0 88 -5,-1.6 2,-0.4 2,-0.0 -4,-0.2 0.205 42.0 104.2-116.2 7.7 -1.9 -3.7 -17.6 77 79 A L - 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