==== 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 TRANSFERASE 20-FEB-09 2WB4 . COMPND 2 MOLECULE: DIGUANYLATE CYCLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CAULOBACTER CRESCENTUS; . AUTHOR P.WASSMANN,T.SCHIRMER . 899 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 40477.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 664 73.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 93 10.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 54 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 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 . 42 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 72 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 376 41.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 1.2 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 0 0 0 2 4 6 3 1 2 0 0 4 3 1 0 0 0 0 0 0 0 1 1 0 0 2 RESIDUES PER ALPHA HELIX . 2 0 4 11 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 PARALLEL BRIDGES PER LADDER . 2 0 1 0 2 0 4 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 . 1 0 0 4 0 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 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 2 A S 0 0 26 0, 0.0 2,-0.3 0, 0.0 25,-0.2 0.000 360.0 360.0 360.0 -5.2 38.4 7.6 28.5 2 3 A A - 0 0 2 23,-0.2 25,-2.2 2,-0.0 2,-0.6 -0.953 360.0-128.0-145.2 148.7 35.9 7.3 31.4 3 4 A R E -a 27 0A 29 -2,-0.3 44,-1.6 663,-0.3 45,-1.5 -0.886 31.3-171.3 -95.5 122.9 36.1 8.8 34.8 4 5 A I E -ab 28 48A 0 23,-2.3 25,-2.4 -2,-0.6 2,-0.6 -0.955 14.5-151.9-121.2 135.3 35.5 6.1 37.4 5 6 A L E -ab 29 49A 3 43,-2.5 45,-2.9 -2,-0.4 2,-0.4 -0.926 11.7-161.6-108.4 119.2 35.1 6.6 41.1 6 7 A V E -ab 30 50A 3 23,-2.7 25,-1.5 -2,-0.6 2,-0.4 -0.855 7.3-173.7-103.2 133.0 36.2 3.7 43.3 7 8 A V E +ab 31 51A 4 43,-1.8 45,-2.3 -2,-0.4 2,-0.3 -0.994 21.4 131.7-133.2 126.1 34.9 3.4 46.9 8 9 A D - 0 0 9 23,-1.8 6,-0.1 -2,-0.4 23,-0.1 -0.919 49.2-134.1-169.6 143.6 36.1 0.9 49.5 9 10 A D S S+ 0 0 57 45,-0.4 2,-0.6 -2,-0.3 23,-0.1 0.632 88.6 75.2 -82.0 -16.6 37.2 1.0 53.2 10 11 A I >> - 0 0 86 1,-0.2 4,-1.5 2,-0.0 3,-0.9 -0.894 69.9-152.4-101.0 121.2 40.2 -1.3 52.7 11 12 A E H 3> S+ 0 0 142 -2,-0.6 4,-2.7 1,-0.3 5,-0.3 0.835 94.0 62.7 -62.4 -35.4 43.1 0.6 51.0 12 13 A A H 3> S+ 0 0 72 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.904 104.7 48.4 -54.7 -41.9 44.4 -2.7 49.6 13 14 A N H <> S+ 0 0 51 -3,-0.9 4,-2.0 2,-0.2 -1,-0.2 0.901 111.9 47.1 -66.4 -44.2 41.2 -3.1 47.7 14 15 A V H X S+ 0 0 6 -4,-1.5 4,-3.1 2,-0.2 5,-0.2 0.961 111.7 49.9 -62.8 -53.9 41.2 0.5 46.3 15 16 A R H X S+ 0 0 186 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.924 112.4 48.1 -50.7 -50.0 44.9 0.4 45.1 16 17 A L H X S+ 0 0 102 -4,-1.9 4,-2.2 -5,-0.3 -1,-0.2 0.934 115.2 43.1 -58.4 -51.1 44.4 -3.0 43.3 17 18 A L H X S+ 0 0 23 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.923 112.5 53.7 -62.6 -46.5 41.2 -1.9 41.5 18 19 A E H X S+ 0 0 71 -4,-3.1 4,-3.0 1,-0.2 5,-0.3 0.923 108.4 51.4 -51.7 -49.1 42.7 1.5 40.7 19 20 A A H X S+ 0 0 49 -4,-2.6 4,-2.0 -5,-0.2 -1,-0.2 0.933 109.6 47.8 -56.5 -49.2 45.7 -0.3 39.2 20 21 A K H X S+ 0 0 56 -4,-2.2 4,-0.6 1,-0.2 -1,-0.2 0.922 116.3 44.8 -61.0 -41.5 43.7 -2.5 37.0 21 22 A L H ><>S+ 0 0 0 -4,-2.4 5,-1.9 1,-0.2 3,-0.7 0.866 112.0 48.2 -72.6 -43.1 41.6 0.4 35.8 22 23 A T H ><5S+ 0 0 47 -4,-3.0 3,-1.6 1,-0.2 -1,-0.2 0.826 104.8 63.3 -67.9 -29.1 44.4 2.9 35.1 23 24 A A H 3<5S+ 0 0 64 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.747 104.2 46.1 -67.4 -25.2 46.1 0.1 33.2 24 25 A E T <<5S- 0 0 97 -3,-0.7 -1,-0.3 -4,-0.6 -2,-0.2 0.179 128.0-101.7 -99.0 14.7 43.2 0.1 30.7 25 26 A Y T < 5S+ 0 0 24 -3,-1.6 2,-0.3 1,-0.2 -23,-0.2 0.655 70.6 143.4 81.5 24.1 43.4 3.9 30.5 26 27 A Y < - 0 0 17 -5,-1.9 2,-0.9 -25,-0.2 -1,-0.2 -0.653 55.2-118.3 -85.7 148.8 40.5 5.1 32.8 27 28 A E E -a 3 0A 80 -25,-2.2 -23,-2.3 -2,-0.3 2,-0.4 -0.772 40.2-161.4 -85.6 108.9 40.8 8.2 34.9 28 29 A V E +a 4 0A 23 -2,-0.9 2,-0.3 -25,-0.2 -23,-0.2 -0.782 17.7 178.6-104.7 135.1 40.4 6.8 38.4 29 30 A S E -a 5 0A 31 -25,-2.4 -23,-2.7 -2,-0.4 2,-0.3 -0.889 15.7-151.4-123.9 158.7 39.5 8.7 41.6 30 31 A T E -a 6 0A 52 -2,-0.3 2,-0.3 -25,-0.2 -23,-0.2 -0.895 15.9-171.9-137.8 161.4 39.0 7.1 45.1 31 32 A A E -a 7 0A 3 -25,-1.5 -23,-1.8 -2,-0.3 3,-0.0 -0.986 15.7-154.3-154.4 139.8 37.2 7.4 48.4 32 33 A M S S+ 0 0 78 -2,-0.3 2,-0.3 -25,-0.2 -25,-0.1 0.444 76.3 17.4-100.0 -4.1 37.6 5.5 51.7 33 34 A D S > S- 0 0 59 1,-0.1 4,-1.3 22,-0.1 24,-0.1 -0.936 79.6 -95.1-155.8-175.9 34.1 6.0 53.1 34 35 A G H > S+ 0 0 1 24,-0.4 4,-2.7 22,-0.4 5,-0.2 0.978 112.7 46.7 -71.6 -61.1 30.4 7.0 52.4 35 36 A P H > S+ 0 0 75 0, 0.0 4,-2.4 0, 0.0 -1,-0.1 0.907 115.8 46.9 -48.8 -51.3 30.3 10.7 53.3 36 37 A T H > S+ 0 0 66 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.890 111.5 53.4 -56.3 -41.2 33.4 11.4 51.3 37 38 A A H X S+ 0 0 3 -4,-1.3 4,-2.2 2,-0.2 -1,-0.2 0.919 108.2 47.7 -65.6 -45.7 32.1 9.4 48.4 38 39 A L H X S+ 0 0 35 -4,-2.7 4,-2.7 2,-0.2 5,-0.2 0.943 112.4 50.9 -56.7 -49.5 28.8 11.3 48.3 39 40 A A H X S+ 0 0 54 -4,-2.4 4,-2.5 -5,-0.2 -2,-0.2 0.954 111.3 46.4 -54.7 -54.5 30.7 14.6 48.3 40 41 A M H X S+ 0 0 25 -4,-2.7 4,-3.0 1,-0.2 5,-0.4 0.883 112.5 50.3 -56.5 -41.8 33.1 13.6 45.5 41 42 A A H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.957 110.6 48.4 -65.9 -49.2 30.3 12.3 43.3 42 43 A A H < S+ 0 0 52 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.926 120.7 39.7 -52.0 -45.2 28.2 15.5 43.8 43 44 A R H < S+ 0 0 158 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.876 125.2 28.6 -75.2 -42.6 31.3 17.6 42.9 44 45 A D H < S- 0 0 68 -4,-3.0 -3,-0.2 -5,-0.2 -2,-0.2 0.563 84.3-140.8-106.0 -13.3 33.1 15.7 40.1 45 46 A L < - 0 0 38 -4,-2.0 -42,-0.1 -5,-0.4 -4,-0.1 0.927 23.1-155.4 50.5 61.3 30.3 13.8 38.2 46 47 A P - 0 0 4 0, 0.0 -42,-0.2 0, 0.0 3,-0.1 -0.223 18.4-130.5 -61.0 154.4 32.0 10.5 37.5 47 48 A D S S+ 0 0 3 -44,-1.6 2,-0.3 1,-0.2 -43,-0.2 0.825 89.9 14.0 -70.6 -36.7 30.9 8.4 34.6 48 49 A I E -b 4 0A 1 -45,-1.5 -43,-2.5 28,-0.1 2,-0.5 -0.995 64.8-149.0-143.3 144.6 30.7 5.3 36.7 49 50 A I E -bc 5 78A 2 28,-2.2 30,-3.2 -2,-0.3 2,-0.5 -0.976 4.8-164.8-119.0 127.7 30.8 4.5 40.4 50 51 A L E -bc 6 79A 1 -45,-2.9 -43,-1.8 -2,-0.5 2,-0.4 -0.954 22.1-167.7-109.6 127.2 32.2 1.2 41.8 51 52 A L E -bc 7 80A 1 28,-2.9 30,-2.3 -2,-0.5 -43,-0.2 -0.950 23.0-144.3-137.8 117.6 31.1 0.7 45.4 52 53 A D - 0 0 6 -45,-2.3 30,-0.2 -2,-0.4 3,-0.1 -0.248 14.4-153.9 -61.8 160.1 32.0 -1.5 48.4 53 54 A V S S+ 0 0 6 28,-0.3 7,-2.7 1,-0.2 2,-0.6 0.812 73.8 61.9-104.3 -49.1 29.0 -2.5 50.5 54 55 A M + 0 0 94 5,-0.2 -45,-0.4 6,-0.1 -1,-0.2 -0.748 65.2 138.8 -88.3 118.0 30.4 -3.2 54.0 55 56 A M - 0 0 15 -2,-0.6 -22,-0.1 2,-0.2 -23,-0.0 -0.982 57.3 -95.2-154.0 141.2 32.0 -0.1 55.5 56 57 A P S S+ 0 0 103 0, 0.0 -22,-0.4 0, 0.0 2,-0.3 -0.295 98.0 0.5 -60.2 148.2 32.0 1.4 59.0 57 58 A G S S+ 0 0 79 -24,-0.1 2,-0.3 -23,-0.1 -2,-0.2 -0.569 131.5 26.9 73.4-133.2 29.3 4.1 59.4 58 59 A M S S- 0 0 55 -2,-0.3 -24,-0.4 -4,-0.1 2,-0.1 -0.455 83.6-147.7 -60.9 123.2 27.3 4.7 56.2 59 60 A D > - 0 0 54 -2,-0.3 4,-2.2 -5,-0.1 3,-0.4 -0.372 26.4 -97.7 -90.8 174.4 27.2 1.4 54.2 60 61 A G H > S+ 0 0 0 -7,-2.7 4,-2.6 1,-0.2 5,-0.1 0.798 118.5 58.1 -63.9 -32.8 27.1 1.0 50.4 61 62 A F H > S+ 0 0 9 -8,-0.3 4,-1.6 2,-0.2 -1,-0.2 0.881 111.4 42.0 -65.7 -39.8 23.3 0.4 50.3 62 63 A T H > S+ 0 0 36 -3,-0.4 4,-2.5 2,-0.2 -2,-0.2 0.853 112.9 52.7 -71.3 -41.2 22.6 3.8 51.9 63 64 A V H X S+ 0 0 1 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.959 112.1 47.3 -56.7 -47.7 25.3 5.5 49.9 64 65 A C H X S+ 0 0 0 -4,-2.6 4,-1.4 2,-0.2 -2,-0.2 0.830 109.6 51.8 -68.0 -34.6 23.6 4.0 46.8 65 66 A R H X S+ 0 0 105 -4,-1.6 4,-2.2 2,-0.2 3,-0.5 0.961 110.6 48.9 -62.4 -50.5 20.1 5.1 47.9 66 67 A K H X S+ 0 0 104 -4,-2.5 4,-0.7 1,-0.3 -2,-0.2 0.840 106.2 57.2 -61.1 -33.7 21.3 8.6 48.4 67 68 A L H < S+ 0 0 6 -4,-2.0 3,-0.4 1,-0.2 -1,-0.3 0.877 111.8 42.1 -65.4 -36.8 23.0 8.7 45.0 68 69 A K H < S+ 0 0 44 -4,-1.4 -2,-0.2 -3,-0.5 -1,-0.2 0.811 108.5 58.1 -81.2 -29.8 19.7 7.9 43.4 69 70 A D H < S+ 0 0 130 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.564 93.9 79.8 -77.9 -7.7 17.6 10.2 45.5 70 71 A D S >X S- 0 0 61 -4,-0.7 4,-2.3 -3,-0.4 3,-0.7 -0.882 73.7-145.2-101.1 126.5 19.7 13.3 44.4 71 72 A P T 34 S+ 0 0 89 0, 0.0 4,-0.4 0, 0.0 -1,-0.1 0.825 96.9 57.2 -57.7 -31.3 18.9 14.8 41.0 72 73 A T T 34 S+ 0 0 67 1,-0.2 3,-0.2 2,-0.1 -5,-0.1 0.885 121.0 24.7 -65.5 -38.4 22.6 15.6 40.3 73 74 A T T X4 S+ 0 0 6 -3,-0.7 3,-2.7 -6,-0.2 -1,-0.2 0.542 92.5 100.1-106.1 -14.2 23.9 12.1 40.7 74 75 A R T 3< S+ 0 0 56 -4,-2.3 -1,-0.1 1,-0.3 -2,-0.1 0.791 80.8 55.1 -42.7 -41.3 20.7 10.1 39.9 75 76 A H T 3 S+ 0 0 7 -4,-0.4 -1,-0.3 -3,-0.2 -2,-0.1 0.506 82.2 104.7 -76.3 -9.7 22.0 9.4 36.3 76 77 A I S < S- 0 0 1 -3,-2.7 2,-0.2 -9,-0.2 -28,-0.1 -0.669 73.0-126.6 -80.1 122.8 25.3 7.8 37.3 77 78 A P - 0 0 2 0, 0.0 -28,-2.2 0, 0.0 2,-0.4 -0.492 25.2-153.7 -67.6 130.9 25.4 4.0 37.0 78 79 A V E -c 49 0A 0 19,-0.4 21,-2.5 -2,-0.2 22,-1.0 -0.909 9.9-165.7-110.9 135.2 26.5 2.3 40.2 79 80 A V E -cd 50 100A 2 -30,-3.2 -28,-2.9 -2,-0.4 2,-0.4 -0.979 13.3-146.3-116.8 122.0 28.1 -1.1 40.4 80 81 A L E -cd 51 101A 0 20,-2.3 22,-2.9 -2,-0.5 2,-0.4 -0.731 14.0-172.3 -87.6 136.2 28.3 -2.7 43.8 81 82 A I E + d 0 102A 14 -30,-2.3 -28,-0.3 -2,-0.4 2,-0.3 -0.982 21.5 156.7-131.9 117.7 31.4 -4.8 44.5 82 83 A T E - d 0 103A 0 20,-2.3 22,-2.6 -2,-0.4 -30,-0.1 -0.972 56.9-130.4-152.7 149.5 31.3 -6.8 47.6 83 84 A A S S+ 0 0 54 -2,-0.3 2,-0.1 20,-0.2 -1,-0.1 0.744 84.1 102.8 -71.5 -23.2 32.5 -9.8 49.6 84 85 A L + 0 0 41 1,-0.1 -2,-0.2 18,-0.1 20,-0.1 -0.372 39.6 169.0 -62.2 134.2 28.8 -10.5 50.3 85 86 A D + 0 0 127 -2,-0.1 -1,-0.1 18,-0.1 18,-0.1 0.492 34.3 122.8-122.2 -9.7 27.4 -13.4 48.2 86 87 A G > - 0 0 30 1,-0.1 4,-1.5 3,-0.0 5,-0.1 -0.191 63.9-131.9 -57.0 143.0 24.1 -14.0 50.0 87 88 A R H > S+ 0 0 138 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.898 104.7 59.5 -66.0 -43.6 21.0 -13.7 47.8 88 89 A G H > S+ 0 0 53 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.922 108.5 45.0 -47.7 -49.8 19.2 -11.4 50.3 89 90 A D H > S+ 0 0 55 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.831 109.7 55.5 -67.0 -36.3 22.0 -8.8 50.0 90 91 A R H X S+ 0 0 58 -4,-1.5 4,-2.3 2,-0.2 -1,-0.2 0.928 110.7 44.9 -61.0 -45.1 22.1 -9.1 46.2 91 92 A I H X S+ 0 0 9 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.917 110.2 53.2 -68.9 -43.3 18.4 -8.3 46.0 92 93 A Q H X S+ 0 0 82 -4,-2.3 4,-1.0 -5,-0.2 -1,-0.2 0.845 110.2 52.0 -59.4 -32.6 18.7 -5.4 48.5 93 94 A G H <>S+ 0 0 0 -4,-1.7 5,-1.5 2,-0.2 3,-0.3 0.946 112.1 41.4 -67.8 -51.3 21.5 -4.1 46.3 94 95 A L H ><5S+ 0 0 4 -4,-2.3 3,-1.4 1,-0.2 -2,-0.2 0.872 112.2 55.5 -68.2 -33.7 19.5 -4.2 43.0 95 96 A E H 3<5S+ 0 0 114 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.784 100.7 60.0 -69.8 -25.4 16.4 -2.8 44.6 96 97 A S T 3<5S- 0 0 16 -4,-1.0 -1,-0.3 -3,-0.3 -28,-0.2 0.402 129.9 -92.2 -87.2 3.7 18.3 0.2 45.9 97 98 A G T < 5S+ 0 0 19 -3,-1.4 -19,-0.4 1,-0.3 -3,-0.2 0.467 70.4 152.2 111.7 6.4 19.1 1.1 42.3 98 99 A A < - 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