==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER STRUCTURAL GENOMICS 27-JAN-99 1B78 . COMPND 2 MOLECULE: PYROPHOSPHATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: METHANOCALDOCOCCUS JANNASCHII; . AUTHOR K.Y.HWANG,J.H.CHUNG,Y.S.HAN,S.H.KIM,Y.CHO . 368 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18287.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 260 70.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 4.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 65 17.7 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 26 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 98 26.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.1 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 1 0 0 2 0 2 2 0 0 0 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 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 0 0 PARALLEL BRIDGES PER LADDER . 1 1 3 0 0 0 0 0 0 2 0 2 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 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 10 A K 0 0 135 0, 0.0 2,-0.5 0, 0.0 26,-0.2 0.000 360.0 360.0 360.0 124.8 21.5 -10.7 -1.8 2 11 A I E -a 27 0A 6 24,-2.6 26,-2.5 56,-0.1 58,-0.2 -0.976 360.0-141.9-122.2 126.4 21.4 -7.6 -4.0 3 12 A Y E -ab 28 60A 23 56,-2.3 58,-2.5 -2,-0.5 2,-0.5 -0.590 2.3-149.8 -90.1 151.0 24.6 -5.9 -5.1 4 13 A F E -ab 29 61A 2 24,-2.5 26,-2.3 -2,-0.2 2,-0.9 -0.962 11.1-145.6-120.0 111.0 25.1 -2.1 -5.4 5 14 A A E +a 30 0A 0 56,-2.3 58,-0.4 -2,-0.5 2,-0.3 -0.677 53.8 107.9 -81.2 109.6 27.6 -1.1 -8.1 6 15 A T - 0 0 24 24,-1.0 24,-0.1 -2,-0.9 26,-0.1 -0.966 67.3-130.1-170.5 162.1 29.3 2.0 -6.6 7 16 A G S S+ 0 0 68 -2,-0.3 24,-0.1 24,-0.1 -2,-0.0 0.419 85.7 89.5-101.8 0.5 32.6 3.2 -5.2 8 17 A N >> - 0 0 55 1,-0.2 3,-1.5 2,-0.0 4,-0.7 -0.823 55.7-168.0-102.7 105.0 30.9 4.8 -2.2 9 18 A P H >> S+ 0 0 58 0, 0.0 4,-1.6 0, 0.0 3,-1.1 0.860 85.0 67.5 -57.0 -33.3 30.5 2.4 0.8 10 19 A N H 3> S+ 0 0 99 1,-0.3 4,-2.2 2,-0.2 5,-0.2 0.751 91.2 62.6 -58.3 -26.3 28.1 5.0 2.5 11 20 A K H <> S+ 0 0 38 -3,-1.5 4,-1.9 2,-0.2 -1,-0.3 0.883 103.9 46.9 -68.0 -37.0 25.6 4.3 -0.2 12 21 A I H < S+ 0 0 88 -4,-2.0 3,-0.5 2,-0.2 4,-0.3 0.868 110.2 50.9 -76.6 -32.8 19.3 0.6 7.1 18 27 A I H 3< S+ 0 0 15 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.796 123.5 34.9 -70.8 -22.0 16.3 1.8 5.1 19 28 A L T >< S+ 0 0 2 -4,-1.4 3,-2.1 -5,-0.2 -1,-0.2 0.319 82.6 105.0-112.2 5.2 15.8 -1.8 4.2 20 29 A K T < + 0 0 136 -3,-0.5 -1,-0.1 -4,-0.3 -3,-0.1 0.758 69.6 74.1 -60.5 -21.4 16.9 -3.5 7.4 21 30 A D T 3 S+ 0 0 69 -4,-0.3 2,-1.2 -3,-0.2 -1,-0.3 0.824 83.0 75.0 -59.1 -31.0 13.2 -4.2 8.0 22 31 A L X - 0 0 7 -3,-2.1 3,-2.1 1,-0.2 -1,-0.2 -0.685 63.9-174.4 -87.4 93.0 13.4 -6.9 5.2 23 32 A K T 3 S+ 0 0 196 -2,-1.2 -1,-0.2 1,-0.3 -2,-0.1 0.745 81.2 59.5 -60.1 -23.6 15.3 -9.7 7.0 24 33 A D T 3 S+ 0 0 126 -3,-0.1 2,-0.4 1,-0.0 -1,-0.3 0.269 98.8 70.9 -88.6 10.1 15.4 -11.6 3.7 25 34 A V < + 0 0 19 -3,-2.1 2,-0.4 -6,-0.2 -3,-0.1 -0.989 50.2 173.3-134.6 134.3 17.4 -8.9 1.9 26 35 A E - 0 0 123 -2,-0.4 -24,-2.6 2,-0.0 2,-0.4 -0.997 20.3-145.4-136.5 131.0 21.0 -7.7 2.2 27 36 A I E -a 2 0A 5 -2,-0.4 2,-0.4 -26,-0.2 -24,-0.2 -0.800 18.7-171.7 -97.9 137.1 22.6 -5.2 -0.1 28 37 A E E -a 3 0A 81 -26,-2.5 -24,-2.5 -2,-0.4 2,-0.1 -0.989 24.0-115.7-131.2 140.9 26.3 -5.6 -0.8 29 38 A Q E -a 4 0A 42 -2,-0.4 2,-0.4 -26,-0.2 -24,-0.2 -0.429 25.7-167.0 -71.9 141.6 28.7 -3.3 -2.5 30 39 A I E -a 5 0A 38 -26,-2.3 2,-2.3 -24,-0.1 -24,-1.0 -0.986 20.3-137.8-132.3 121.7 30.2 -4.6 -5.8 31 40 A K + 0 0 165 -2,-0.4 2,-0.5 -26,-0.2 -26,-0.1 -0.441 54.7 135.9 -77.9 67.5 33.2 -2.7 -7.2 32 41 A I - 0 0 33 -2,-2.3 2,-0.1 -28,-0.1 -2,-0.1 -0.973 43.1-148.2-118.3 117.7 32.0 -2.8 -10.8 33 42 A S - 0 0 107 -2,-0.5 -27,-0.0 -27,-0.0 -2,-0.0 -0.448 19.0-177.7 -80.9 157.9 32.3 0.4 -12.8 34 43 A Y - 0 0 42 -2,-0.1 2,-0.2 -29,-0.1 14,-0.1 -0.995 33.2 -91.0-153.7 154.5 29.8 1.3 -15.6 35 44 A P - 0 0 20 0, 0.0 2,-0.7 0, 0.0 16,-0.1 -0.524 28.4-153.6 -71.5 134.8 29.2 4.0 -18.1 36 45 A E - 0 0 56 187,-0.3 187,-2.5 -2,-0.2 8,-0.1 -0.949 26.0-152.8-104.2 111.6 27.0 6.8 -16.9 37 46 A I B -G 222 0B 18 -2,-0.7 2,-0.5 185,-0.2 185,-0.3 -0.289 18.7 -97.4 -87.2 171.8 25.5 8.1 -20.1 38 47 A Q S S+ 0 0 40 183,-2.5 183,-0.3 5,-0.1 2,-0.3 -0.765 83.4 69.3 -86.3 127.4 24.2 11.5 -21.2 39 48 A G S S- 0 0 20 -2,-0.5 39,-0.2 4,-0.0 2,-0.0 -0.977 89.7 -27.2 158.8-160.1 20.4 11.6 -20.8 40 49 A T > - 0 0 70 -2,-0.3 4,-2.0 1,-0.1 3,-0.2 -0.291 63.9-104.6 -77.4 168.6 17.8 11.7 -18.0 41 50 A L H > S+ 0 0 1 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.874 122.3 57.3 -59.7 -36.6 18.5 10.1 -14.6 42 51 A E H > S+ 0 0 31 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.877 107.0 46.5 -60.0 -43.8 16.2 7.2 -15.7 43 52 A E H > S+ 0 0 97 -3,-0.2 4,-2.4 2,-0.2 5,-0.3 0.851 111.4 52.0 -67.6 -39.4 18.3 6.4 -18.8 44 53 A V H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.925 113.7 44.3 -64.2 -43.5 21.5 6.6 -16.8 45 54 A A H X S+ 0 0 0 -4,-2.3 4,-2.9 2,-0.2 5,-0.2 0.894 115.1 45.9 -70.9 -43.1 20.2 4.2 -14.2 46 55 A E H X S+ 0 0 78 -4,-2.4 4,-2.3 2,-0.2 5,-0.2 0.946 116.4 45.3 -66.7 -44.8 18.7 1.7 -16.7 47 56 A F H X S+ 0 0 42 -4,-2.4 4,-2.2 -5,-0.2 -2,-0.2 0.938 117.0 46.1 -61.3 -44.8 21.8 1.7 -18.9 48 57 A G H X S+ 0 0 0 -4,-2.4 4,-2.1 -5,-0.3 5,-0.2 0.919 111.7 50.2 -64.1 -45.0 24.0 1.4 -15.8 49 58 A A H X S+ 0 0 0 -4,-2.9 4,-2.1 1,-0.2 -1,-0.2 0.894 113.3 45.9 -61.5 -42.8 21.9 -1.4 -14.2 50 59 A K H X S+ 0 0 107 -4,-2.3 4,-2.9 -5,-0.2 5,-0.2 0.920 110.4 53.5 -65.2 -47.0 21.9 -3.5 -17.4 51 60 A W H X S+ 0 0 89 -4,-2.2 4,-1.0 -5,-0.2 -2,-0.2 0.942 113.3 42.7 -53.7 -51.2 25.6 -3.0 -18.1 52 61 A V H X S+ 0 0 0 -4,-2.1 4,-3.5 1,-0.2 3,-0.5 0.915 114.0 50.6 -65.5 -42.6 26.5 -4.2 -14.6 53 62 A Y H X S+ 0 0 48 -4,-2.1 4,-2.4 1,-0.3 -1,-0.2 0.885 104.0 57.9 -63.2 -39.4 24.0 -7.1 -14.7 54 63 A N H < S+ 0 0 119 -4,-2.9 -1,-0.3 1,-0.2 -2,-0.2 0.836 116.0 38.3 -59.4 -29.3 25.3 -8.3 -18.0 55 64 A I H < S+ 0 0 85 -4,-1.0 -2,-0.2 -3,-0.5 -1,-0.2 0.893 127.9 30.5 -86.2 -47.6 28.7 -8.6 -16.2 56 65 A L H < S- 0 0 32 -4,-3.5 -3,-0.2 2,-0.1 -2,-0.2 0.913 79.2-156.1 -80.2 -43.8 27.6 -9.9 -12.8 57 66 A K < + 0 0 147 -4,-2.4 -4,-0.1 -5,-0.3 -3,-0.1 0.900 61.2 99.5 63.8 43.8 24.5 -11.9 -13.8 58 67 A K S S- 0 0 87 55,-0.1 -1,-0.3 -5,-0.1 -2,-0.1 -0.962 91.4 -69.6-151.2 151.7 23.1 -11.5 -10.2 59 68 A P + 0 0 26 0, 0.0 -56,-2.3 0, 0.0 2,-0.3 -0.181 67.4 169.1 -48.9 122.7 20.5 -9.1 -8.8 60 69 A V E -bC 3 113A 0 53,-2.5 53,-2.4 -58,-0.2 2,-0.3 -0.947 25.3-155.2-141.4 161.7 21.9 -5.7 -8.8 61 70 A I E -bC 4 112A 0 -58,-2.5 -56,-2.3 -2,-0.3 2,-0.3 -0.946 6.2-177.3-133.2 156.3 21.2 -1.9 -8.3 62 71 A V E - C 0 111A 0 49,-1.8 49,-3.7 -2,-0.3 2,-0.4 -0.926 13.9-153.1-142.0 160.0 22.7 1.3 -9.4 63 72 A E E - C 0 110A 7 -58,-0.4 2,-0.4 -2,-0.3 47,-0.2 -0.999 11.8-175.3-145.4 147.6 21.6 4.9 -8.5 64 73 A D E - C 0 109A 8 45,-2.5 45,-2.7 -2,-0.4 2,-0.3 -0.989 9.3-178.8-143.2 133.6 21.7 8.3 -10.0 65 74 A S E + C 0 108A 26 -2,-0.4 2,-0.3 43,-0.2 43,-0.2 -0.809 1.4 178.5-125.2 166.3 20.6 11.6 -8.5 66 75 A G E - C 0 107A 4 41,-1.9 41,-2.0 -2,-0.3 2,-0.5 -0.988 28.4-119.0-165.4 163.4 20.5 15.3 -9.5 67 76 A F E -DC 77 106A 0 10,-0.6 10,-2.6 -2,-0.3 2,-0.5 -0.945 28.4-164.0-110.3 125.4 19.5 18.8 -8.6 68 77 A F E -DC 76 105A 26 37,-3.0 37,-1.9 -2,-0.5 2,-0.6 -0.949 5.4-163.1-119.9 123.1 16.9 20.6 -10.9 69 78 A V E > > - C 0 104A 0 6,-1.9 5,-2.2 -2,-0.5 3,-0.8 -0.914 10.1-151.3-108.3 120.7 16.3 24.3 -10.9 70 79 A E G > 5S+ 0 0 87 33,-2.1 3,-2.4 -2,-0.6 -1,-0.2 0.928 95.9 49.3 -53.8 -56.6 13.0 25.5 -12.5 71 80 A A G 3 5S+ 0 0 22 32,-0.5 -1,-0.3 30,-0.3 33,-0.1 0.716 110.1 55.5 -61.4 -14.3 14.1 28.9 -13.7 72 81 A L G X 5S- 0 0 7 -3,-0.8 3,-1.7 3,-0.2 -1,-0.3 0.129 119.2-111.3-104.1 19.1 17.1 27.1 -15.2 73 82 A N T < 5S- 0 0 113 -3,-2.4 -3,-0.2 1,-0.3 -2,-0.1 0.814 78.5 -45.6 56.2 38.2 14.9 24.7 -17.2 74 83 A G T 3 S+D 68 0A 0 0, 0.0 3,-1.7 0, 0.0 -1,-0.3 -0.978 86.5 136.8 -76.0 -27.4 22.0 21.2 -13.8 77 86 A G E > S+D 67 0A 1 -10,-2.6 3,-1.2 -3,-0.3 -10,-0.6 -0.299 79.1 2.0 62.3-123.8 20.1 17.9 -13.6 78 87 A T T 3 S+ 0 0 15 1,-0.3 3,-0.3 -39,-0.2 -1,-0.3 0.685 131.5 60.4 -74.4 -12.3 22.1 14.7 -14.5 79 88 A Y T <> S+ 0 0 13 -3,-1.7 4,-2.5 1,-0.2 5,-0.3 0.040 70.1 123.4 -99.5 25.4 25.2 16.9 -14.9 80 89 A S H <> S+ 0 0 11 -3,-1.2 4,-1.8 -15,-0.2 -1,-0.2 0.877 70.6 47.2 -52.8 -48.8 24.9 18.0 -11.3 81 90 A K H > S+ 0 0 137 -3,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.954 112.5 48.9 -61.7 -51.0 28.4 16.8 -10.2 82 91 A F H > S+ 0 0 55 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.937 113.0 46.7 -53.3 -51.3 30.1 18.4 -13.2 83 92 A V H X>S+ 0 0 1 -4,-2.5 4,-2.2 1,-0.2 5,-1.9 0.815 108.1 56.5 -64.2 -32.5 28.4 21.7 -12.7 84 93 A Q H <5S+ 0 0 51 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.2 0.918 111.2 43.2 -67.1 -38.8 29.1 21.7 -9.0 85 94 A E H <5S+ 0 0 166 -4,-2.0 -2,-0.2 -3,-0.2 -1,-0.2 0.750 120.8 40.3 -79.4 -22.7 32.9 21.4 -9.7 86 95 A T H <5S- 0 0 14 -4,-1.6 -2,-0.2 -5,-0.2 -3,-0.2 0.910 141.2 -1.4 -92.2 -48.8 33.0 23.9 -12.5 87 96 A I T X5S- 0 0 23 -4,-2.2 4,-1.9 -5,-0.2 -3,-0.2 0.551 89.6-171.9-120.1 -11.7 30.7 26.7 -11.3 88 97 A G H >< - 0 0 12 -5,-1.9 4,-1.3 2,-0.2 -3,-0.1 0.085 53.1 -39.4 55.4-162.5 29.4 25.4 -7.9 89 98 A N H > S+ 0 0 14 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.812 136.5 59.4 -68.6 -29.2 26.7 26.9 -5.7 90 99 A E H > S+ 0 0 130 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.898 103.4 52.1 -66.4 -37.2 28.0 30.5 -6.5 91 100 A G H X S+ 0 0 5 -4,-1.9 4,-2.8 2,-0.2 -1,-0.2 0.893 109.2 49.1 -64.4 -39.1 27.3 29.8 -10.2 92 101 A I H X S+ 0 0 0 -4,-1.3 4,-2.2 2,-0.2 -2,-0.2 0.936 112.4 48.0 -66.1 -43.4 23.7 28.7 -9.4 93 102 A L H X S+ 0 0 19 -4,-2.3 4,-0.5 2,-0.2 -2,-0.2 0.922 112.3 48.4 -64.3 -43.0 23.1 31.8 -7.3 94 103 A K H >< S+ 0 0 53 -4,-2.7 3,-1.6 1,-0.2 -2,-0.2 0.962 111.2 51.7 -60.8 -47.4 24.5 34.1 -10.0 95 104 A L H 3< S+ 0 0 9 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.850 112.6 45.2 -56.3 -37.3 22.3 32.2 -12.5 96 105 A L H >< S+ 0 0 0 -4,-2.2 3,-2.7 -5,-0.1 -1,-0.3 0.407 80.3 135.5 -89.6 0.6 19.2 32.8 -10.4 97 106 A E T << S+ 0 0 101 -3,-1.6 3,-0.1 -4,-0.5 -3,-0.1 -0.294 82.3 2.4 -52.2 123.5 20.0 36.4 -9.6 98 107 A G T 3 S+ 0 0 85 1,-0.3 2,-0.4 2,-0.1 -1,-0.3 0.595 95.7 140.7 73.3 9.7 16.8 38.5 -10.1 99 108 A K < - 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