==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-MAR-12 4E94 . COMPND 2 MOLECULE: MCCC FAMILY PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR B.NOCEK,A.TIKHONOV,K.KWON,K.SEVERINOV,W.F.ANDERSON,A.JOACHIM . 683 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26526.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 443 64.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 66 9.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 57 8.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), 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-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 0.3 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 . 21 3.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 85 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 168 24.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 2.0 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 4 2 2 2 2 1 1 2 2 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 4 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 PARALLEL BRIDGES PER LADDER . 2 4 4 1 3 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 ANTIPARALLEL BRIDGES PER LADDER . 0 2 2 2 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 1 A X 0 0 136 0, 0.0 2,-0.5 0, 0.0 154,-0.1 0.000 360.0 360.0 360.0 56.6 47.0 -17.9 13.9 2 2 A V + 0 0 26 152,-0.6 3,-0.1 1,-0.2 69,-0.0 -0.750 360.0 143.9 -82.8 123.8 43.7 -16.3 13.2 3 3 A S + 0 0 56 -2,-0.5 34,-2.8 1,-0.3 2,-0.5 0.616 53.1 59.6-127.4 -46.3 42.4 -17.3 9.7 4 4 A T E -a 37 0A 36 32,-0.2 68,-1.5 66,-0.1 69,-0.9 -0.793 60.2-169.8 -95.9 129.5 38.6 -17.7 9.8 5 5 A I E -ab 38 73A 0 32,-1.6 34,-2.4 -2,-0.5 2,-0.5 -0.975 8.3-153.4-121.5 121.0 36.5 -14.7 10.7 6 6 A G E -ab 39 74A 0 67,-3.1 69,-2.9 -2,-0.5 2,-0.5 -0.814 6.3-149.9 -96.9 130.4 32.8 -15.2 11.4 7 7 A I E -ab 40 75A 0 32,-2.7 34,-2.2 -2,-0.5 2,-0.3 -0.859 16.9-172.5-103.7 129.9 30.5 -12.3 10.9 8 8 A V E - b 0 76A 0 67,-2.0 69,-2.8 -2,-0.5 2,-0.7 -0.931 23.3-145.7-124.3 144.9 27.3 -12.0 13.0 9 9 A S + 0 0 0 -2,-0.3 52,-0.1 67,-0.2 53,-0.1 -0.886 34.1 153.8-107.1 97.5 24.3 -9.8 13.0 10 10 A L S S+ 0 0 1 -2,-0.7 76,-0.2 68,-0.4 -1,-0.1 0.516 74.6 18.6 -99.6 -9.2 23.3 -9.4 16.7 11 11 A S S S+ 0 0 2 1,-0.5 69,-0.2 67,-0.5 68,-0.2 0.300 122.8 17.8-123.8-107.9 21.6 -6.0 16.3 12 12 A S - 0 0 32 67,-2.2 -1,-0.5 66,-0.1 3,-0.3 -0.465 58.0-149.0 -69.5 144.2 20.4 -4.6 12.9 13 13 A G > + 0 0 1 35,-0.3 3,-1.2 1,-0.2 34,-0.3 0.140 61.3 118.5 -94.1 22.5 19.9 -7.1 10.1 14 14 A I G > + 0 0 43 1,-0.2 3,-1.9 33,-0.2 6,-0.2 0.719 52.6 80.3 -65.1 -18.8 20.7 -4.6 7.4 15 15 A I G 3 S+ 0 0 3 -3,-0.3 -1,-0.2 1,-0.3 9,-0.1 0.782 89.7 52.4 -65.2 -26.2 23.8 -6.4 6.1 16 16 A G G < S+ 0 0 25 -3,-1.2 -1,-0.3 28,-0.3 -2,-0.1 0.422 82.6 116.1 -88.9 2.5 21.8 -8.9 4.0 17 17 A E S X S- 0 0 58 -3,-1.9 3,-1.8 -4,-0.2 4,-0.3 -0.448 74.5-120.0 -75.8 146.2 19.8 -6.3 2.2 18 18 A D G > S+ 0 0 150 1,-0.3 3,-1.6 2,-0.2 4,-0.3 0.831 108.8 58.2 -54.4 -39.2 20.3 -6.1 -1.6 19 19 A F G 3 S+ 0 0 140 1,-0.3 -1,-0.3 2,-0.1 4,-0.2 0.633 102.4 55.3 -73.0 -11.5 21.5 -2.5 -1.6 20 20 A V G <> S+ 0 0 3 -3,-1.8 4,-2.4 -6,-0.2 -1,-0.3 0.430 77.9 102.8 -95.6 -1.8 24.4 -3.3 0.7 21 21 A K H <> S+ 0 0 141 -3,-1.6 4,-2.2 -4,-0.3 5,-0.2 0.871 79.2 47.0 -52.3 -48.1 25.7 -6.0 -1.6 22 22 A H H > S+ 0 0 108 -4,-0.3 4,-2.4 -3,-0.2 -1,-0.2 0.913 111.3 51.6 -66.6 -41.4 28.6 -4.0 -3.0 23 23 A E H > S+ 0 0 54 -4,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.903 109.9 50.5 -56.9 -43.9 29.8 -2.8 0.4 24 24 A V H X S+ 0 0 12 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.928 109.6 49.5 -62.4 -43.5 29.8 -6.3 1.7 25 25 A D H X S+ 0 0 80 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.907 109.1 54.1 -62.4 -40.0 31.8 -7.5 -1.3 26 26 A L H X S+ 0 0 36 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.935 111.2 44.2 -56.8 -49.0 34.3 -4.7 -0.7 27 27 A G H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.890 110.6 54.7 -65.3 -41.0 34.7 -5.7 3.0 28 28 A I H X S+ 0 0 38 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.925 108.4 49.0 -58.0 -44.4 35.1 -9.4 2.0 29 29 A Q H X S+ 0 0 102 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.905 110.7 50.6 -64.7 -40.4 37.9 -8.6 -0.4 30 30 A R H X S+ 0 0 19 -4,-1.9 4,-1.1 2,-0.2 -1,-0.2 0.901 110.0 49.5 -63.6 -41.6 39.6 -6.5 2.2 31 31 A L H <>S+ 0 0 0 -4,-2.6 5,-2.1 1,-0.2 3,-0.5 0.913 110.3 51.1 -62.8 -42.5 39.4 -9.3 4.8 32 32 A K H ><5S+ 0 0 103 -4,-2.4 3,-1.9 1,-0.2 -2,-0.2 0.935 107.0 53.7 -60.0 -44.9 40.8 -11.8 2.3 33 33 A D H 3<5S+ 0 0 125 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.739 103.4 58.1 -62.8 -24.4 43.7 -9.5 1.5 34 34 A L T 3<5S- 0 0 35 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.440 128.6 -92.7 -85.1 -1.7 44.6 -9.3 5.2 35 35 A G T < 5S+ 0 0 49 -3,-1.9 2,-0.2 1,-0.3 -3,-0.2 0.577 87.0 120.9 102.7 14.1 45.0 -13.1 5.5 36 36 A L < - 0 0 1 -5,-2.1 -1,-0.3 -6,-0.1 -32,-0.2 -0.678 53.3-146.9-114.6 162.2 41.5 -14.0 6.5 37 37 A N E -a 4 0A 92 -34,-2.8 -32,-1.6 -2,-0.2 2,-0.1 -0.919 25.4-148.3-126.5 101.6 38.6 -16.1 5.3 38 38 A P E +a 5 0A 29 0, 0.0 2,-0.3 0, 0.0 -32,-0.2 -0.448 17.4 179.4 -74.3 142.8 35.2 -14.6 6.1 39 39 A I E -a 6 0A 89 -34,-2.4 -32,-2.7 -2,-0.1 2,-0.5 -0.989 21.1-137.6-135.7 142.7 32.2 -16.7 6.8 40 40 A F E -a 7 0A 42 -2,-0.3 -32,-0.2 -34,-0.2 5,-0.1 -0.887 28.3-114.9 -99.4 130.3 28.7 -15.4 7.7 41 41 A L > - 0 0 11 -34,-2.2 3,-1.3 -2,-0.5 4,-0.4 -0.221 40.1 -94.7 -61.9 158.1 26.9 -17.3 10.4 42 42 A P T 3 S+ 0 0 84 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.742 119.4 29.7 -53.4 -38.9 23.7 -19.0 9.3 43 43 A H T > S+ 0 0 24 14,-0.2 3,-1.9 1,-0.2 4,-0.2 0.571 94.0 95.9 -93.5 -9.1 21.1 -16.3 10.1 44 44 A S T < S+ 0 0 0 -3,-1.3 3,-0.3 1,-0.3 -28,-0.3 0.671 86.5 41.9 -63.5 -24.6 23.3 -13.3 9.7 45 45 A L T 3 S+ 0 0 79 -4,-0.4 -1,-0.3 -3,-0.3 3,-0.1 0.261 79.8 106.4-105.5 12.3 22.3 -12.4 6.1 46 46 A K S < S- 0 0 108 -3,-1.9 4,-0.4 1,-0.2 -1,-0.2 0.552 81.0-118.8 -78.1 -7.0 18.5 -13.0 6.4 47 47 A G > - 0 0 4 -34,-0.3 4,-2.2 -3,-0.3 5,-0.3 -0.236 32.3 -52.9 104.1 175.8 17.7 -9.3 6.3 48 48 A L H > S+ 0 0 65 1,-0.2 4,-2.4 2,-0.2 -35,-0.3 0.934 125.8 42.3 -57.9 -58.2 16.2 -6.5 8.3 49 49 A D H > S+ 0 0 123 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.895 115.4 47.9 -61.1 -46.6 12.7 -8.0 9.1 50 50 A F H > S+ 0 0 56 -4,-0.4 4,-1.1 2,-0.2 -1,-0.2 0.952 114.7 44.6 -62.6 -49.9 13.9 -11.5 10.0 51 51 A I H < S+ 0 0 0 -4,-2.2 3,-0.5 1,-0.2 7,-0.2 0.900 112.6 53.0 -62.6 -39.9 16.7 -10.4 12.3 52 52 A K H < S+ 0 0 130 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.930 115.2 40.1 -59.0 -44.6 14.5 -7.8 14.0 53 53 A D H < S+ 0 0 98 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.533 112.8 56.2 -89.1 -4.9 11.8 -10.4 14.7 54 54 A H >X + 0 0 60 -4,-1.1 4,-1.6 -3,-0.5 3,-0.8 -0.513 46.2 155.5-128.7 67.6 14.1 -13.3 15.7 55 55 A P H 3> S+ 0 0 6 0, 0.0 4,-2.3 0, 0.0 5,-0.1 0.843 79.9 62.4 -57.2 -30.6 16.4 -12.3 18.5 56 56 A E H 3> S+ 0 0 75 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.866 101.6 50.6 -62.1 -35.4 16.6 -16.1 19.3 57 57 A A H <> S+ 0 0 4 -3,-0.8 4,-2.3 2,-0.2 -14,-0.2 0.897 107.6 51.8 -68.9 -40.8 18.2 -16.6 15.9 58 58 A R H X S+ 0 0 0 -4,-1.6 4,-1.9 1,-0.2 -2,-0.2 0.933 110.5 50.1 -59.3 -44.0 20.8 -13.9 16.5 59 59 A A H X S+ 0 0 1 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.892 107.5 53.0 -60.9 -41.6 21.6 -15.7 19.8 60 60 A E H X S+ 0 0 88 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.901 107.7 51.6 -62.2 -41.2 21.9 -19.1 18.0 61 61 A D H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.898 111.6 47.5 -59.2 -41.2 24.4 -17.5 15.6 62 62 A L H X S+ 0 0 2 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.916 111.2 49.9 -68.9 -44.3 26.4 -16.2 18.5 63 63 A I H X S+ 0 0 32 -4,-2.7 4,-1.5 2,-0.2 -2,-0.2 0.932 113.7 46.1 -58.6 -45.9 26.4 -19.5 20.3 64 64 A H H X S+ 0 0 75 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.909 109.7 54.6 -64.2 -42.2 27.5 -21.3 17.1 65 65 A A H < S+ 0 0 0 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.901 113.2 41.9 -59.6 -40.0 30.2 -18.7 16.5 66 66 A F H < S+ 0 0 0 -4,-2.2 35,-0.4 1,-0.2 -1,-0.2 0.733 119.4 43.5 -79.3 -21.8 31.7 -19.2 20.0 67 67 A S H < S+ 0 0 43 -4,-1.5 2,-0.8 -5,-0.2 -2,-0.2 0.622 88.9 92.6-101.4 -16.1 31.4 -23.0 19.9 68 68 A D >< - 0 0 72 -4,-2.0 3,-2.1 -5,-0.2 -1,-0.0 -0.713 60.5-159.9 -83.7 109.2 32.6 -23.7 16.4 69 69 A D T 3 S+ 0 0 130 -2,-0.8 -1,-0.2 1,-0.3 -4,-0.0 0.673 87.3 67.4 -66.8 -14.9 36.4 -24.3 16.8 70 70 A S T 3 S+ 0 0 71 2,-0.0 2,-0.6 -3,-0.0 -1,-0.3 0.589 85.4 81.5 -80.1 -9.7 36.8 -23.6 13.0 71 71 A I < - 0 0 4 -3,-2.1 -66,-0.1 -6,-0.2 3,-0.1 -0.879 55.8-179.6 -98.4 118.8 35.9 -19.9 13.7 72 72 A D + 0 0 49 -68,-1.5 32,-0.8 -2,-0.6 2,-0.3 0.614 65.5 16.0 -93.2 -16.5 38.9 -18.0 15.0 73 73 A X E -bc 5 104A 0 -69,-0.9 -67,-3.1 30,-0.2 2,-0.5 -0.987 62.5-141.6-159.5 148.3 37.3 -14.6 15.4 74 74 A I E -bc 6 105A 0 30,-2.8 32,-2.2 -2,-0.3 2,-0.5 -0.975 16.4-172.3-120.7 126.5 33.9 -13.0 15.6 75 75 A L E -bc 7 106A 0 -69,-2.9 -67,-2.0 -2,-0.5 2,-0.2 -0.977 21.9-128.6-123.0 124.9 33.1 -9.7 14.0 76 76 A C E -b 8 0A 1 30,-2.7 55,-2.8 -2,-0.5 -67,-0.2 -0.483 9.9-146.3 -69.9 137.4 29.8 -7.8 14.5 77 77 A A - 0 0 0 -69,-2.8 55,-2.6 1,-0.3 56,-0.4 0.902 68.5 -40.1 -67.0 -43.7 28.2 -6.7 11.2 78 78 A I - 0 0 47 -70,-0.3 -67,-0.5 53,-0.2 -68,-0.4 -0.941 59.5-107.8-179.4 156.1 26.7 -3.5 12.6 79 79 A G + 0 0 14 -2,-0.3 -67,-2.2 -68,-0.2 2,-0.3 0.187 32.1 162.7 -82.1-149.2 25.0 -2.2 15.7 80 80 A G - 0 0 38 -69,-0.2 30,-0.2 -67,-0.1 -1,-0.1 -0.868 48.6 -90.1 162.3-137.0 21.4 -1.2 16.2 81 81 A D S S+ 0 0 50 -2,-0.3 3,-0.1 29,-0.1 -70,-0.1 0.377 99.8 59.5-154.1 10.4 19.5 -0.7 19.5 82 82 A D > + 0 0 9 1,-0.1 3,-2.1 2,-0.1 4,-0.2 0.180 51.3 118.7-135.1 20.9 17.9 -4.0 20.7 83 83 A T G > + 0 0 0 1,-0.3 3,-2.2 2,-0.2 4,-0.3 0.709 63.5 81.7 -66.6 -13.6 20.5 -6.7 21.2 84 84 A Y G > S+ 0 0 7 1,-0.3 3,-1.8 2,-0.2 -1,-0.3 0.785 77.0 74.8 -56.9 -23.5 19.5 -6.8 24.9 85 85 A R G < S+ 0 0 68 -3,-2.1 4,-0.4 1,-0.3 -1,-0.3 0.716 81.2 68.3 -64.4 -19.8 16.7 -9.0 23.6 86 86 A L G X> S+ 0 0 0 -3,-2.2 4,-1.0 1,-0.2 3,-0.8 0.688 73.9 96.5 -69.5 -16.8 19.1 -11.9 23.2 87 87 A L H X> S+ 0 0 0 -3,-1.8 4,-2.4 -4,-0.3 3,-1.2 0.854 81.8 43.9 -49.2 -53.3 19.6 -12.2 27.0 88 88 A P H 3> S+ 0 0 29 0, 0.0 4,-1.8 0, 0.0 5,-0.4 0.867 111.9 54.2 -64.8 -30.0 17.1 -15.0 27.8 89 89 A Y H <4 S+ 0 0 100 -3,-0.8 -2,-0.2 -4,-0.4 -3,-0.1 0.627 117.8 36.9 -76.3 -13.8 18.3 -17.0 24.8 90 90 A L H << S+ 0 0 0 -3,-1.2 6,-2.4 -4,-1.0 7,-0.5 0.682 133.2 19.0-105.4 -26.6 21.9 -16.8 26.0 91 91 A F H >< S+ 0 0 16 -4,-2.4 3,-1.7 -5,-0.2 -2,-0.2 0.657 92.7 86.8-122.1 -23.0 21.4 -17.0 29.8 92 92 A E T 3< S+ 0 0 94 -4,-1.8 -3,-0.1 -5,-0.4 -5,-0.0 0.859 117.6 15.2 -57.2 -35.1 18.1 -18.5 30.9 93 93 A N T 3 S- 0 0 101 -5,-0.4 -1,-0.3 -4,-0.0 -2,-0.1 -0.124 114.4-102.0-127.2 34.3 19.5 -22.0 30.7 94 94 A D <> + 0 0 80 -3,-1.7 4,-2.0 1,-0.1 -3,-0.2 0.805 66.2 158.7 52.6 35.6 23.2 -21.0 30.5 95 95 A Q T 4 S+ 0 0 54 1,-0.2 4,-0.5 2,-0.2 -4,-0.2 0.869 71.4 37.4 -60.5 -40.2 23.1 -21.7 26.8 96 96 A L T >> S+ 0 0 0 -6,-2.4 4,-1.5 1,-0.2 3,-1.2 0.919 112.9 55.8 -79.7 -42.8 26.1 -19.5 26.0 97 97 A Q T 34 S+ 0 0 113 -7,-0.5 -2,-0.2 1,-0.3 -1,-0.2 0.845 100.0 61.9 -57.2 -35.5 28.2 -20.4 29.1 98 98 A K T 3< S+ 0 0 151 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.785 120.2 19.9 -66.4 -27.3 28.0 -24.1 28.3 99 99 A V T <4 S+ 0 0 62 -3,-1.2 -1,-0.2 -4,-0.5 -2,-0.2 0.415 90.7 126.7-124.6 1.7 29.8 -23.9 25.0 100 100 A I < - 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