==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 07-MAR-11 3R03 . COMPND 2 MOLECULE: NUDIX HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RHODOSPIRILLUM RUBRUM; . AUTHOR Z.ZHANG,S.K.BURLEY,S.SWAMINATHAN,NEW YORK SGX RESEARCH CENTE . 260 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13168.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 166 63.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 6.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 53 20.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 20 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 38 14.6 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 2 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 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 0 PARALLEL BRIDGES PER LADDER . 5 2 1 0 1 1 0 2 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 0 3 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 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 21 A P 0 0 119 0, 0.0 79,-2.8 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 153.4 28.4 24.2 33.8 2 22 A I E -a 80 0A 56 77,-0.2 2,-0.5 79,-0.1 79,-0.2 -0.702 360.0-162.1 -89.3 132.6 30.9 23.5 31.0 3 23 A L E -a 81 0A 49 77,-2.8 79,-2.5 -2,-0.4 2,-0.5 -0.971 12.2-149.1-110.0 123.3 34.4 22.0 31.6 4 24 A L E +a 82 0A 29 -2,-0.5 35,-0.8 77,-0.2 2,-0.4 -0.782 19.4 173.8 -94.3 128.4 36.9 22.5 28.8 5 25 A V E -B 38 0A 18 77,-1.9 2,-0.5 -2,-0.5 33,-0.2 -0.984 18.7-148.1-130.6 143.3 39.6 19.9 28.1 6 26 A T E -B 37 0A 1 31,-2.1 31,-1.6 -2,-0.4 2,-0.3 -0.956 15.1-172.0-113.3 125.4 42.1 19.7 25.3 7 27 A A E -Bc 36 85A 0 77,-2.6 79,-2.3 -2,-0.5 2,-0.4 -0.878 8.0-151.4-113.8 148.0 43.3 16.4 24.0 8 28 A A E - c 0 86A 0 27,-2.6 2,-0.7 -2,-0.3 79,-0.2 -0.912 7.6-150.1-115.5 144.1 46.1 15.7 21.5 9 29 A A E - c 0 87A 0 77,-3.6 79,-2.3 -2,-0.4 2,-0.5 -0.891 18.3-160.2-109.5 95.8 46.5 12.8 19.1 10 30 A L E - c 0 88A 0 -2,-0.7 8,-1.5 8,-0.3 2,-0.5 -0.659 7.0-167.4 -74.1 122.0 50.2 12.2 18.7 11 31 A I B -E 17 0B 2 77,-2.4 6,-0.2 -2,-0.5 5,-0.1 -0.961 6.1-151.9-112.3 127.5 51.0 10.3 15.5 12 32 A D > - 0 0 18 4,-2.1 3,-2.0 -2,-0.5 78,-0.1 -0.439 39.5 -91.1 -88.1 170.2 54.4 8.9 15.0 13 33 A P T 3 S+ 0 0 126 0, 0.0 -1,-0.1 0, 0.0 76,-0.0 0.730 124.7 57.2 -53.6 -23.5 55.9 8.3 11.5 14 34 A D T 3 S- 0 0 119 2,-0.1 -2,-0.0 1,-0.0 -3,-0.0 0.120 120.4-101.9-100.6 20.6 54.5 4.8 11.4 15 35 A G S < S+ 0 0 33 -3,-2.0 93,-0.2 1,-0.2 91,-0.1 0.211 74.3 139.3 87.5 -15.0 50.9 5.7 11.9 16 36 A R - 0 0 71 91,-0.1 -4,-2.1 89,-0.1 2,-0.4 -0.301 39.9-146.7 -67.5 145.7 50.6 4.8 15.6 17 37 A V E -EF 11 106B 0 89,-2.7 89,-2.6 -6,-0.2 2,-0.5 -0.932 16.4-118.7-115.4 139.4 48.7 7.1 18.0 18 38 A L E - F 0 105B 0 -8,-1.5 2,-0.3 -2,-0.4 -8,-0.3 -0.615 28.2-175.8 -82.5 123.8 49.6 7.6 21.7 19 39 A L E - F 0 104B 0 85,-3.2 85,-2.3 -2,-0.5 2,-0.4 -0.878 9.9-154.5-110.0 149.1 47.2 6.7 24.5 20 40 A A E -GF 33 103B 5 13,-2.9 13,-1.8 -2,-0.3 2,-0.5 -0.991 11.8-138.6-124.7 127.8 47.7 7.3 28.2 21 41 A Q E -GF 32 102B 57 81,-2.7 81,-0.8 -2,-0.4 11,-0.2 -0.705 23.5-120.2 -85.3 127.3 46.1 5.2 30.8 22 42 A R - 0 0 49 9,-2.3 -1,-0.1 -2,-0.5 78,-0.0 -0.366 33.2-124.8 -60.4 141.8 44.7 7.1 33.8 23 43 A P > - 0 0 34 0, 0.0 3,-1.5 0, 0.0 2,-0.3 -0.415 39.9 -59.6 -84.8 165.4 46.3 5.9 37.0 24 44 A P T 3 S+ 0 0 121 0, 0.0 3,-0.1 0, 0.0 4,-0.0 -0.675 108.7 13.4 -74.5 142.8 44.6 4.6 40.2 25 45 A G T 3 S+ 0 0 77 -2,-0.3 2,-0.2 1,-0.2 3,-0.1 -0.320 90.9 95.9-129.1 79.1 42.8 6.1 41.7 26 46 A K S < S- 0 0 116 -3,-1.5 3,-0.4 1,-0.3 -1,-0.2 -0.496 87.3 -50.0-103.0 177.5 41.4 9.2 40.0 27 47 A S S S+ 0 0 76 1,-0.2 -1,-0.3 -2,-0.2 -5,-0.0 -0.181 129.8 9.9 -43.2 136.5 38.3 9.7 38.0 28 48 A L S > S- 0 0 70 -3,-0.1 3,-0.9 2,-0.1 -6,-0.3 0.937 88.1-165.0 53.4 60.7 37.9 6.9 35.4 29 49 A A T 3 + 0 0 44 -3,-0.4 -3,-0.1 1,-0.2 -2,-0.1 0.869 69.6 20.9 -49.0 -69.4 40.8 4.9 36.8 30 50 A G T 3 S+ 0 0 44 -9,-0.1 -1,-0.2 2,-0.0 2,-0.2 0.324 93.2 118.5 -93.6 10.2 42.0 2.3 34.3 31 51 A L < - 0 0 46 -3,-0.9 -9,-2.3 -8,-0.1 85,-0.3 -0.517 61.6-124.9 -81.3 140.6 40.6 3.9 31.2 32 52 A W E +G 21 0B 33 83,-3.7 2,-0.3 -11,-0.2 -11,-0.2 -0.525 36.0 170.9 -78.3 148.9 42.8 4.9 28.3 33 53 A E E -G 20 0B 42 -13,-1.8 -13,-2.9 -2,-0.2 3,-0.1 -0.985 39.4 -92.9-152.5 160.3 42.6 8.5 27.0 34 54 A F - 0 0 0 -2,-0.3 -15,-0.1 -15,-0.2 -25,-0.1 -0.604 55.6-102.4 -71.3 134.6 44.2 11.0 24.7 35 55 A P S S+ 0 0 0 0, 0.0 -27,-2.6 0, 0.0 2,-0.3 -0.230 77.6 85.5 -57.5 148.6 46.8 13.1 26.6 36 56 A G E -B 7 0A 6 -29,-0.2 2,-0.3 16,-0.2 -29,-0.2 -0.988 45.3-171.1 155.9-153.1 45.7 16.6 27.5 37 57 A G E -B 6 0A 18 -31,-1.6 -31,-2.1 -2,-0.3 15,-0.1 -0.968 36.1 -19.2 159.9-172.7 43.8 18.3 30.3 38 58 A K E -B 5 0A 123 -2,-0.3 2,-0.3 -33,-0.2 -33,-0.2 -0.153 58.6-119.1 -56.8 150.8 42.1 21.3 31.8 39 59 A L - 0 0 31 -35,-0.8 -35,-0.1 4,-0.1 -1,-0.1 -0.751 21.7-135.6 -91.7 143.7 42.9 24.8 30.6 40 60 A E > - 0 0 100 -2,-0.3 3,-2.3 1,-0.2 8,-0.1 -0.657 45.5 -68.2 -93.7 156.2 44.4 27.4 32.9 41 61 A P T 3 S+ 0 0 135 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 -0.100 120.2 8.2 -43.7 131.9 43.1 31.0 33.0 42 62 A G T 3 S+ 0 0 32 1,-0.2 93,-1.4 93,-0.2 2,-0.3 0.398 95.8 135.6 77.9 -2.2 43.9 33.0 29.8 43 63 A E < - 0 0 31 -3,-2.3 -1,-0.2 91,-0.2 168,-0.1 -0.571 53.0-133.2 -81.2 139.7 45.1 29.9 27.9 44 64 A T > - 0 0 33 -2,-0.3 4,-2.8 1,-0.1 5,-0.3 -0.616 32.1-112.7 -73.4 149.9 44.2 29.2 24.3 45 65 A P H > S+ 0 0 0 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.887 121.0 52.5 -52.9 -37.6 43.3 25.5 24.0 46 66 A E H > S+ 0 0 27 2,-0.2 4,-2.6 1,-0.2 5,-0.1 0.940 108.5 48.2 -60.2 -51.6 46.5 25.1 21.9 47 67 A A H > S+ 0 0 40 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.880 110.0 53.1 -59.1 -39.7 48.7 26.7 24.6 48 68 A A H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.912 109.6 48.8 -60.8 -41.6 47.1 24.5 27.2 49 69 A L H X S+ 0 0 0 -4,-2.0 4,-2.7 -5,-0.3 5,-0.3 0.914 108.7 53.0 -67.6 -40.7 47.9 21.5 25.1 50 70 A V H X S+ 0 0 36 -4,-2.6 4,-1.3 1,-0.2 11,-0.2 0.945 113.3 42.7 -57.4 -50.7 51.5 22.6 24.6 51 71 A R H X S+ 0 0 48 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.885 115.3 51.6 -60.0 -40.5 52.0 23.0 28.4 52 72 A E H X S+ 0 0 2 -4,-2.5 4,-2.4 1,-0.2 5,-0.3 0.861 106.5 51.0 -67.4 -41.2 50.2 19.6 29.0 53 73 A L H X S+ 0 0 0 -4,-2.7 6,-2.1 1,-0.2 4,-1.5 0.820 112.8 48.6 -67.2 -30.8 52.3 17.6 26.5 54 74 A A H X S+ 0 0 38 -4,-1.3 4,-1.4 -5,-0.3 -2,-0.2 0.923 115.0 41.7 -74.0 -46.1 55.4 18.9 28.2 55 75 A E H < S+ 0 0 84 -4,-2.1 -2,-0.2 1,-0.2 -3,-0.2 0.889 123.1 39.1 -68.4 -39.9 54.3 18.2 31.8 56 76 A E H < S+ 0 0 25 -4,-2.4 42,-2.0 -5,-0.2 43,-0.6 0.863 137.0 7.3 -80.8 -36.4 52.8 14.8 31.0 57 77 A L H < S- 0 0 0 -4,-1.5 39,-2.5 -5,-0.3 -3,-0.2 0.346 88.9-115.1-133.3 -1.4 55.3 13.4 28.5 58 78 A G < + 0 0 21 -4,-1.4 2,-0.5 1,-0.2 -4,-0.3 0.806 67.7 149.8 58.9 27.2 58.3 15.7 28.3 59 79 A V - 0 0 0 -6,-2.1 2,-0.6 -7,-0.1 -1,-0.2 -0.824 35.1-153.6 -95.9 125.8 57.1 16.2 24.7 60 80 A D B +H 92 0C 62 32,-2.8 32,-3.5 -2,-0.5 2,-0.2 -0.878 29.0 142.9-109.7 116.7 57.8 19.6 23.3 61 81 A T - 0 0 4 -2,-0.6 2,-0.3 30,-0.2 30,-0.1 -0.783 37.3-119.1-138.9 178.9 55.6 21.1 20.5 62 82 A R > - 0 0 145 28,-0.4 3,-1.7 -2,-0.2 4,-0.1 -0.849 29.6-109.1-123.6 162.3 54.2 24.4 19.3 63 83 A A G > S+ 0 0 52 -2,-0.3 3,-1.7 1,-0.3 -1,-0.1 0.845 116.0 60.5 -54.8 -38.6 50.6 25.7 18.7 64 84 A S G 3 S+ 0 0 116 1,-0.3 -1,-0.3 3,-0.0 -18,-0.0 0.551 94.5 64.0 -71.6 -8.8 51.1 25.6 14.9 65 85 A C G < S+ 0 0 40 -3,-1.7 2,-0.6 25,-0.1 24,-0.5 0.370 84.9 94.6 -90.8 2.6 51.7 21.8 15.1 66 86 A L < - 0 0 15 -3,-1.7 22,-0.2 22,-0.1 -20,-0.1 -0.858 57.3-165.6-104.6 118.9 48.2 21.3 16.4 67 87 A A E -D 87 0A 30 20,-2.6 20,-2.7 -2,-0.6 -3,-0.0 -0.886 28.5-117.5-107.6 115.9 45.4 20.4 13.9 68 88 A P E +D 86 0A 43 0, 0.0 18,-0.2 0, 0.0 3,-0.1 -0.271 42.8 167.4 -47.3 115.9 41.8 20.6 14.9 69 89 A L E - 0 0 12 16,-3.3 2,-0.3 1,-0.4 17,-0.2 0.784 51.3 -65.5-106.5 -40.9 40.7 17.0 14.5 70 90 A A E -D 85 0A 0 15,-1.5 15,-4.0 131,-0.1 -1,-0.4 -0.966 45.2-114.8 174.1-171.2 37.3 16.9 16.3 71 91 A F E -D 84 0A 3 13,-0.3 2,-0.3 -2,-0.3 -65,-0.0 -0.995 8.0-137.4-151.2 155.0 35.7 17.2 19.7 72 92 A A E -D 83 0A 3 11,-1.9 11,-3.3 -2,-0.3 2,-0.3 -0.863 14.2-172.8-108.5 148.4 33.8 15.2 22.3 73 93 A S E +D 82 0A 21 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.746 17.4 166.2-144.6 90.1 30.8 16.6 24.1 74 94 A H E -D 81 0A 65 7,-1.0 7,-1.8 -2,-0.3 2,-0.6 -0.805 34.2-130.2-117.0 148.6 29.5 14.4 26.8 75 95 A S E +D 80 0A 81 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.827 30.1 178.7 -96.3 125.0 27.1 14.9 29.6 76 96 A Y - 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