==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 29-MAY-13 4KYX . COMPND 2 MOLECULE: ADP-RIBOSE PYROPHOSPHATASE MUTT; . SOURCE 2 ORGANISM_SCIENTIFIC: RICKETTSIA FELIS; . AUTHOR SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE (S . 273 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13580.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 190 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 8.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 65 23.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 34 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 18 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 35 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.5 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 2 0 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 . 2 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 PARALLEL BRIDGES PER LADDER . 3 3 0 3 2 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 I 0 0 124 0, 0.0 2,-1.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 144.9 24.1 37.5 -20.8 2 3 A N - 0 0 85 176,-0.0 176,-0.2 78,-0.0 3,-0.1 -0.688 360.0-173.6 -89.7 83.0 26.6 38.5 -18.1 3 4 A H - 0 0 74 -2,-1.3 78,-0.3 1,-0.1 174,-0.1 -0.494 31.4 -97.3 -77.9 144.9 25.2 36.4 -15.3 4 5 A P - 0 0 4 0, 0.0 143,-0.4 0, 0.0 2,-0.3 -0.323 45.4-145.7 -51.5 138.5 26.4 36.5 -11.6 5 6 A R E -a 82 0A 46 76,-2.7 78,-2.9 141,-0.1 2,-0.6 -0.804 6.4-122.8-113.7 159.0 29.0 33.7 -11.0 6 7 A I E -a 83 0A 2 139,-0.4 34,-2.1 -2,-0.3 2,-0.3 -0.864 27.4-175.2-108.8 126.4 29.7 31.6 -8.0 7 8 A G E -aB 84 39A 7 76,-2.7 78,-2.9 -2,-0.6 2,-0.5 -0.838 14.2-147.0-113.5 149.2 33.2 31.6 -6.5 8 9 A I E -aB 85 38A 5 30,-3.4 30,-1.6 -2,-0.3 2,-0.4 -0.971 13.8-169.3-114.5 128.3 34.6 29.5 -3.7 9 10 A G E -aB 86 37A 7 76,-3.1 78,-2.5 -2,-0.5 2,-0.5 -0.949 5.8-155.5-115.3 141.1 37.2 31.0 -1.4 10 11 A I E -aB 87 36A 0 26,-2.9 2,-1.0 -2,-0.4 26,-0.8 -0.944 11.3-154.4-117.4 120.4 39.1 28.9 1.1 11 12 A L E -a 88 0A 1 76,-3.1 78,-2.3 -2,-0.5 2,-0.5 -0.821 24.6-162.0 -84.3 104.9 40.8 30.1 4.3 12 13 A I E -a 89 0A 0 -2,-1.0 8,-2.1 8,-0.4 2,-0.3 -0.779 4.5-160.0 -95.9 124.7 43.5 27.5 4.7 13 14 A F E -aC 90 19A 7 76,-2.8 78,-2.5 -2,-0.5 6,-0.2 -0.806 4.9-153.3-107.2 146.4 45.0 27.3 8.2 14 15 A N > - 0 0 3 4,-1.9 3,-1.7 -2,-0.3 78,-0.0 -0.406 45.4 -82.9 -99.9-176.4 48.2 25.8 9.4 15 16 A N T 3 S+ 0 0 125 1,-0.3 75,-0.0 -2,-0.1 -2,-0.0 0.736 130.1 53.9 -61.1 -23.2 49.1 24.4 12.8 16 17 A R T 3 S- 0 0 67 2,-0.1 -1,-0.3 96,-0.0 3,-0.1 0.196 118.6-111.6 -91.1 12.5 49.9 27.9 14.2 17 18 A N S < S+ 0 0 94 -3,-1.7 96,-0.4 1,-0.2 2,-0.3 0.731 70.8 143.2 55.7 29.4 46.4 29.1 13.0 18 19 A E - 0 0 64 94,-0.1 -4,-1.9 95,-0.1 2,-0.3 -0.643 45.8-127.6 -87.0 154.8 47.9 31.3 10.4 19 20 A I E -CD 13 111A 1 92,-2.7 92,-2.6 -2,-0.3 2,-0.5 -0.753 14.1-122.1-110.0 148.3 46.1 31.6 7.0 20 21 A L E - D 0 110A 0 -8,-2.1 -8,-0.4 -2,-0.3 16,-0.4 -0.761 31.1-179.4 -92.2 128.4 47.5 31.1 3.6 21 22 A L E - D 0 109A 1 88,-2.7 88,-2.1 -2,-0.5 2,-0.5 -0.986 17.7-141.1-128.5 147.4 47.3 34.0 1.1 22 23 A G E -ED 34 108A 4 12,-3.2 12,-2.6 -2,-0.4 2,-0.5 -0.885 14.6-135.3-108.7 124.8 48.5 34.3 -2.4 23 24 A K E -ED 33 107A 48 84,-2.7 83,-3.1 -2,-0.5 84,-0.6 -0.722 19.6-169.8 -80.4 124.4 50.1 37.4 -3.8 24 25 A R E -E 32 0A 36 8,-2.9 8,-2.4 -2,-0.5 2,-0.5 -0.953 8.6-154.0-110.5 135.9 48.9 38.6 -7.3 25 26 A I E -E 31 0A 82 -2,-0.4 6,-0.2 6,-0.2 2,-0.1 -0.941 16.4-146.3-108.3 125.2 50.6 41.4 -9.2 26 27 A S > - 0 0 49 4,-2.4 3,-1.7 -2,-0.5 5,-0.0 -0.295 30.4 -99.2 -82.1 172.9 48.4 43.3 -11.7 27 28 A S T 3 S+ 0 0 117 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.764 127.2 55.3 -60.1 -30.3 49.3 44.9 -15.1 28 29 A H T 3 S- 0 0 79 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.428 123.5-109.9 -82.1 3.4 49.6 48.3 -13.3 29 30 A G S < S+ 0 0 50 -3,-1.7 2,-0.5 1,-0.3 -2,-0.1 0.616 70.3 147.3 77.8 14.0 52.1 46.5 -10.9 30 31 A E - 0 0 130 -5,-0.0 -4,-2.4 1,-0.0 2,-0.3 -0.703 38.2-143.2 -84.8 132.1 49.7 46.6 -8.0 31 32 A S E +E 25 0A 44 -2,-0.5 2,-0.3 -6,-0.2 -6,-0.2 -0.663 21.7 173.4 -95.6 143.0 49.8 43.8 -5.6 32 33 A S E -E 24 0A 43 -8,-2.4 -8,-2.9 -2,-0.3 2,-0.5 -0.981 24.3-129.7-142.6 154.6 46.8 42.2 -3.8 33 34 A Y E +Ef 23 120A 43 86,-2.6 88,-3.2 -2,-0.3 -10,-0.2 -0.907 27.2 172.6-109.2 134.5 46.4 39.2 -1.6 34 35 A A E -E 22 0A 27 -12,-2.6 -12,-3.2 -2,-0.5 3,-0.1 -0.969 27.0-122.1-132.0 152.8 43.7 36.5 -2.1 35 36 A P - 0 0 15 0, 0.0 -14,-0.1 0, 0.0 -24,-0.1 -0.303 48.4 -75.1 -77.5 176.3 43.0 33.2 -0.6 36 37 A A E S+B 10 0A 1 -26,-0.8 -26,-2.9 -16,-0.4 2,-0.3 -0.303 82.8 90.1 -58.6 151.1 42.9 29.9 -2.4 37 38 A G E +B 9 0A 19 -28,-0.2 2,-0.3 16,-0.2 -28,-0.2 -0.859 32.9 174.1 147.1-176.6 39.8 29.4 -4.6 38 39 A G E -B 8 0A 31 -30,-1.6 -30,-3.4 -2,-0.3 2,-0.2 -0.953 50.4 -13.1 168.5-154.3 38.1 29.8 -7.9 39 40 A H E -B 7 0A 74 -2,-0.3 2,-0.3 -32,-0.2 -32,-0.2 -0.455 55.4-121.5 -84.6 138.1 35.0 28.9 -9.7 40 41 A L - 0 0 2 -34,-2.1 2,-0.3 -2,-0.2 -34,-0.2 -0.561 35.2-140.9 -65.4 130.2 32.4 26.4 -8.5 41 42 A E > - 0 0 105 -2,-0.3 3,-1.9 4,-0.2 103,-0.1 -0.667 28.5 -82.7 -96.0 156.6 32.1 23.8 -11.3 42 43 A F T 3 S+ 0 0 67 -2,-0.3 -1,-0.1 1,-0.2 3,-0.1 -0.289 114.1 15.8 -55.7 132.7 28.9 22.2 -12.4 43 44 A G T 3 S+ 0 0 34 1,-0.3 -1,-0.2 166,-0.1 2,-0.2 0.208 97.5 124.0 91.6 -12.8 27.9 19.2 -10.2 44 45 A E < - 0 0 20 -3,-1.9 -1,-0.3 1,-0.1 2,-0.2 -0.483 56.0-132.6 -83.6 146.5 30.2 20.0 -7.3 45 46 A T > - 0 0 43 -2,-0.2 4,-2.3 -3,-0.1 5,-0.2 -0.541 31.8-112.2 -80.1 159.3 29.5 20.6 -3.7 46 47 A F H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.889 120.3 50.6 -61.2 -36.0 31.0 23.6 -2.0 47 48 A E H > S+ 0 0 54 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.885 109.4 48.7 -74.6 -39.3 33.2 21.2 0.0 48 49 A E H > S+ 0 0 105 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.902 112.8 49.3 -60.8 -43.7 34.4 19.2 -3.0 49 50 A C H X S+ 0 0 0 -4,-2.3 4,-3.2 2,-0.2 5,-0.3 0.942 110.3 50.3 -64.4 -46.1 35.2 22.4 -4.8 50 51 A A H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 5,-0.3 0.949 112.7 45.8 -57.4 -52.6 37.2 23.8 -1.8 51 52 A I H X S+ 0 0 65 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.927 116.1 45.8 -55.9 -50.1 39.2 20.6 -1.4 52 53 A R H X S+ 0 0 49 -4,-2.5 4,-3.1 2,-0.2 5,-0.2 0.945 113.4 48.5 -57.8 -51.7 39.9 20.3 -5.2 53 54 A E H X S+ 0 0 7 -4,-3.2 4,-2.1 1,-0.2 5,-0.2 0.916 110.8 50.1 -62.1 -45.1 40.9 24.0 -5.6 54 55 A V H X S+ 0 0 0 -4,-2.6 4,-2.3 -5,-0.3 6,-0.8 0.926 113.9 45.7 -58.7 -46.6 43.2 24.0 -2.6 55 56 A L H X S+ 0 0 79 -4,-2.0 4,-1.7 -5,-0.3 -2,-0.2 0.927 113.5 48.7 -62.5 -49.5 45.0 20.9 -3.9 56 57 A E H < S+ 0 0 91 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.819 121.2 35.5 -56.4 -37.8 45.3 22.2 -7.5 57 58 A E H < S+ 0 0 19 -4,-2.1 43,-1.6 -5,-0.2 44,-0.6 0.797 135.2 13.4 -90.0 -31.4 46.7 25.6 -6.4 58 59 A T H < S- 0 0 0 -4,-2.3 40,-2.2 -5,-0.2 -3,-0.2 0.391 87.9-120.1-131.0 -8.9 48.9 24.9 -3.3 59 60 A N S < S+ 0 0 47 -4,-1.7 2,-0.3 -5,-0.4 -4,-0.2 0.519 70.6 136.1 66.6 9.5 49.5 21.1 -3.2 60 61 A L - 0 0 0 -6,-0.8 2,-0.6 38,-0.2 -1,-0.2 -0.633 50.7-142.0 -94.1 145.3 47.8 21.2 0.2 61 62 A I - 0 0 83 -2,-0.3 31,-2.8 -3,-0.1 32,-0.4 -0.930 21.0-171.2-106.2 117.5 45.3 18.6 1.4 62 63 A I B -I 91 0B 5 -2,-0.6 2,-0.3 29,-0.2 29,-0.2 -0.792 6.5-149.8-107.1 154.6 42.5 20.1 3.5 63 64 A E - 0 0 99 27,-1.5 27,-0.5 -2,-0.3 -2,-0.0 -0.927 61.7 -4.8-122.0 150.7 39.9 18.3 5.5 64 65 A N S S- 0 0 118 -2,-0.3 -1,-0.2 1,-0.2 26,-0.1 0.824 73.2-151.0 43.5 58.3 36.3 18.9 6.5 65 66 A P - 0 0 9 0, 0.0 2,-0.4 0, 0.0 24,-0.2 -0.356 7.4-141.3 -62.9 139.9 36.0 22.5 5.2 66 67 A Q E -G 88 0A 111 22,-2.8 22,-2.2 -19,-0.0 2,-0.2 -0.879 14.6-116.2-108.7 130.6 33.5 24.6 7.2 67 68 A F E +G 87 0A 21 -2,-0.4 20,-0.3 20,-0.2 3,-0.1 -0.450 41.6 163.2 -67.0 127.0 31.1 27.1 5.7 68 69 A I E - 0 0 0 18,-3.0 67,-2.8 1,-0.3 68,-1.2 0.726 48.8 -17.8-113.8 -41.5 32.0 30.6 7.0 69 70 A A E -GH 86 134A 0 17,-1.5 17,-2.7 65,-0.2 2,-0.4 -0.997 39.9-134.1-168.0 157.8 30.4 33.4 4.8 70 71 A V E -GH 85 133A 0 63,-1.5 63,-2.7 -2,-0.3 2,-0.3 -1.000 21.1-174.4-124.9 137.5 28.8 34.7 1.7 71 72 A T E -G 84 0A 1 13,-2.2 13,-2.1 -2,-0.4 2,-0.5 -0.942 13.5-154.2-126.8 152.2 29.7 37.9 -0.1 72 73 A N E +G 83 0A 26 -2,-0.3 2,-0.4 11,-0.2 11,-0.2 -0.961 26.7 169.2-128.4 107.4 28.1 39.5 -3.0 73 74 A D E -G 82 0A 5 9,-2.8 9,-2.6 -2,-0.5 2,-0.5 -0.965 28.1-154.7-129.8 133.5 30.5 41.7 -5.0 74 75 A I E -G 81 0A 56 -2,-0.4 2,-0.9 7,-0.2 7,-0.3 -0.915 16.2-147.3 -99.7 125.9 30.4 43.5 -8.4 75 76 A F E >> -G 80 0A 28 5,-3.0 5,-1.8 -2,-0.5 4,-1.1 -0.873 12.7-165.9 -91.0 101.3 33.9 44.1 -9.8 76 77 A E T >45S+ 0 0 75 -2,-0.9 3,-0.8 2,-0.2 -1,-0.2 0.926 81.1 48.8 -51.1 -58.8 33.4 47.4 -11.7 77 78 A K T 345S+ 0 0 92 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.961 120.7 35.4 -50.2 -59.4 36.6 47.4 -13.8 78 79 A E T 345S- 0 0 138 2,-0.1 -1,-0.3 1,-0.1 -2,-0.2 0.528 101.2-129.8 -77.8 -6.2 36.1 43.9 -15.0 79 80 A Q T <<5 + 0 0 108 -4,-1.1 2,-0.3 -3,-0.8 -3,-0.2 0.908 61.8 138.8 50.6 48.4 32.3 44.1 -15.3 80 81 A K E < - 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