==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER STRUCTURAL GENOMICS 27-JAN-99 2MJP . 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,BERKELEY . 368 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17917.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 250 67.9 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 . 62 16.8 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 . 24 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 93 25.3 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 2 1 1 0 0 1 1 0 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 3 1 0 0 0 0 0 0 2 1 1 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 98 0, 0.0 2,-0.4 0, 0.0 26,-0.2 0.000 360.0 360.0 360.0 117.6 21.1 -10.5 -2.1 2 11 A I E -a 27 0A 5 24,-2.8 26,-3.0 56,-0.1 2,-0.3 -0.987 360.0-128.8-127.3 134.3 21.1 -7.6 -4.6 3 12 A Y E -ab 28 60A 32 56,-3.1 58,-4.0 -2,-0.4 2,-0.6 -0.610 10.2-157.1 -89.1 137.9 24.2 -5.9 -6.0 4 13 A F E -ab 29 61A 2 24,-2.3 26,-1.9 -2,-0.3 2,-1.2 -0.911 11.3-147.7-115.9 104.7 24.8 -2.1 -6.0 5 14 A A E +a 30 0A 0 56,-1.9 58,-0.3 -2,-0.6 2,-0.3 -0.586 54.2 108.3 -74.1 95.8 27.3 -1.0 -8.7 6 15 A T - 0 0 24 -2,-1.2 24,-0.1 24,-0.9 -2,-0.1 -0.983 66.2-134.7-163.4 162.3 28.9 2.0 -7.1 7 16 A G S S+ 0 0 68 -2,-0.3 3,-0.1 1,-0.1 24,-0.1 0.532 83.9 89.2-101.3 -8.6 32.1 3.2 -5.5 8 17 A N > - 0 0 58 1,-0.2 3,-1.7 2,-0.0 4,-0.5 -0.761 56.6-168.2 -93.7 103.1 30.5 4.9 -2.6 9 18 A P T >> S+ 0 0 57 0, 0.0 4,-1.8 0, 0.0 3,-1.5 0.829 83.0 69.9 -56.4 -32.6 30.1 2.3 0.2 10 19 A N H 3> S+ 0 0 111 1,-0.3 4,-2.7 2,-0.2 5,-0.2 0.780 88.9 62.1 -57.4 -28.1 27.8 4.7 2.1 11 20 A K H <> S+ 0 0 53 -3,-1.7 4,-1.7 2,-0.2 -1,-0.3 0.773 105.3 47.1 -68.0 -28.0 25.1 4.1 -0.5 12 21 A I H <> S+ 0 0 6 -3,-1.5 4,-2.9 -4,-0.5 -2,-0.2 0.868 111.9 48.8 -79.8 -42.2 25.0 0.5 0.4 13 22 A K H X S+ 0 0 104 -4,-1.8 4,-1.5 1,-0.2 -2,-0.2 0.925 114.7 46.7 -63.2 -41.6 24.9 1.2 4.1 14 23 A E H X S+ 0 0 58 -4,-2.7 4,-1.8 2,-0.2 -2,-0.2 0.915 112.5 49.1 -65.8 -42.7 22.1 3.7 3.4 15 24 A A H X S+ 0 0 0 -4,-1.7 4,-1.3 1,-0.2 -2,-0.2 0.914 109.3 53.2 -63.4 -41.8 20.2 1.2 1.2 16 25 A N H < S+ 0 0 48 -4,-2.9 4,-0.2 1,-0.2 -1,-0.2 0.828 106.8 51.8 -63.5 -33.2 20.5 -1.5 3.8 17 26 A I H >< S+ 0 0 114 -4,-1.5 3,-1.0 2,-0.2 4,-0.3 0.926 108.6 48.4 -71.6 -42.6 19.0 0.6 6.6 18 27 A I H 3< S+ 0 0 19 -4,-1.8 -1,-0.2 1,-0.3 3,-0.2 0.815 122.9 37.2 -67.1 -22.9 15.9 1.6 4.6 19 28 A L T >< S+ 0 0 3 -4,-1.3 3,-0.9 -5,-0.2 -1,-0.3 0.262 78.1 112.0-110.4 10.1 15.5 -2.1 3.8 20 29 A K T < S+ 0 0 139 -3,-1.0 -1,-0.1 1,-0.3 5,-0.1 0.890 73.1 66.5 -50.8 -37.9 16.6 -3.7 7.1 21 30 A D T 3 S+ 0 0 74 -4,-0.3 2,-2.2 -3,-0.2 -1,-0.3 0.881 76.3 84.2 -48.8 -51.6 13.0 -4.7 7.5 22 31 A L X - 0 0 4 -3,-0.9 3,-2.8 1,-0.2 -1,-0.2 -0.357 67.3-168.2 -60.6 82.2 13.1 -7.1 4.5 23 32 A K T 3 S+ 0 0 153 -2,-2.2 -1,-0.2 1,-0.3 -2,-0.1 0.787 82.3 46.8 -41.0 -42.5 14.5 -10.0 6.6 24 33 A D T 3 S+ 0 0 120 -3,-0.1 2,-0.4 2,-0.0 -1,-0.3 0.421 99.6 81.7 -87.2 -1.4 15.3 -12.0 3.5 25 34 A V < + 0 0 32 -3,-2.8 2,-0.3 -6,-0.2 -6,-0.0 -0.853 49.9 178.6-111.7 144.6 17.0 -9.2 1.4 26 35 A E - 0 0 77 -2,-0.4 -24,-2.8 2,-0.0 2,-0.5 -0.996 19.0-141.5-140.6 142.1 20.5 -7.9 1.6 27 36 A I E -a 2 0A 2 -2,-0.3 2,-0.4 -26,-0.2 -24,-0.2 -0.913 20.4-174.2-107.4 130.0 22.3 -5.2 -0.5 28 37 A E E -a 3 0A 81 -26,-3.0 -24,-2.3 -2,-0.5 2,-0.1 -0.980 23.8-121.7-130.3 131.8 25.9 -5.8 -1.5 29 38 A Q E -a 4 0A 42 -2,-0.4 2,-0.4 -26,-0.2 -24,-0.2 -0.372 22.9-166.9 -65.6 141.8 28.3 -3.4 -3.2 30 39 A I E -a 5 0A 37 -26,-1.9 2,-2.0 -24,-0.1 -24,-0.9 -0.996 19.0-138.6-131.0 120.4 29.7 -4.7 -6.5 31 40 A K + 0 0 178 -2,-0.4 2,-0.5 -26,-0.2 -26,-0.1 -0.390 53.9 134.5 -80.9 64.8 32.7 -2.7 -7.8 32 41 A I - 0 0 32 -2,-2.0 2,-0.2 -26,-0.1 -2,-0.1 -0.959 43.8-147.3-114.1 123.5 31.6 -2.7 -11.5 33 42 A S - 0 0 107 -2,-0.5 -27,-0.1 18,-0.1 -2,-0.0 -0.524 17.7-178.1 -84.9 156.5 31.9 0.6 -13.3 34 43 A Y - 0 0 39 -2,-0.2 2,-0.3 -29,-0.1 14,-0.1 -0.967 34.6 -92.3-146.8 158.5 29.5 1.6 -16.1 35 44 A P - 0 0 20 0, 0.0 2,-0.8 0, 0.0 16,-0.1 -0.610 28.7-144.1 -78.0 139.8 29.1 4.5 -18.4 36 45 A E - 0 0 75 187,-0.3 187,-2.7 -2,-0.3 8,-0.1 -0.904 27.4-150.9 -99.3 111.7 26.9 7.2 -17.2 37 46 A I B -G 222 0B 16 -2,-0.8 2,-0.4 185,-0.3 185,-0.3 -0.338 17.6-101.8 -84.4 164.5 25.2 8.5 -20.3 38 47 A Q S S+ 0 0 38 183,-2.5 183,-0.3 -2,-0.1 2,-0.3 -0.687 82.6 69.7 -83.0 135.0 23.9 11.9 -21.2 39 48 A G S S- 0 0 19 -2,-0.4 39,-0.1 4,-0.0 5,-0.0 -0.928 90.3 -24.8 148.6-168.2 20.1 12.0 -20.9 40 49 A T > - 0 0 66 -2,-0.3 4,-2.7 1,-0.1 5,-0.2 -0.221 63.0-106.8 -70.1 162.2 17.6 11.9 -18.1 41 50 A L H > S+ 0 0 2 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.898 124.3 56.7 -53.7 -39.6 18.3 10.3 -14.8 42 51 A E H > S+ 0 0 31 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.952 108.0 45.2 -56.2 -53.6 16.0 7.5 -16.0 43 52 A E H > S+ 0 0 95 1,-0.2 4,-2.2 2,-0.2 5,-0.3 0.883 113.0 51.5 -58.4 -41.5 18.1 6.9 -19.1 44 53 A V H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.921 115.1 41.6 -64.0 -43.4 21.3 7.0 -17.1 45 54 A A H X S+ 0 0 0 -4,-2.8 4,-2.8 -5,-0.2 -2,-0.2 0.822 114.1 49.9 -75.9 -33.0 20.0 4.4 -14.6 46 55 A E H X S+ 0 0 79 -4,-2.7 4,-2.5 -5,-0.2 5,-0.2 0.964 116.0 42.6 -66.4 -53.0 18.4 2.1 -17.1 47 56 A F H X S+ 0 0 39 -4,-2.2 4,-2.8 -5,-0.2 5,-0.2 0.944 116.1 50.8 -57.0 -49.3 21.6 2.1 -19.3 48 57 A G H X S+ 0 0 0 -4,-2.4 4,-2.1 -5,-0.3 5,-0.3 0.961 110.8 46.0 -55.1 -54.6 23.7 1.7 -16.2 49 58 A A H X S+ 0 0 0 -4,-2.8 4,-2.1 1,-0.2 -1,-0.2 0.886 114.2 48.2 -59.2 -40.0 21.7 -1.2 -14.7 50 59 A K H X S+ 0 0 106 -4,-2.5 4,-2.8 2,-0.2 -1,-0.2 0.913 109.5 54.4 -65.3 -42.3 21.6 -3.1 -18.0 51 60 A W H X S+ 0 0 81 -4,-2.8 4,-0.8 -5,-0.2 -2,-0.2 0.903 113.7 39.9 -57.7 -44.8 25.4 -2.5 -18.5 52 61 A V H X S+ 0 0 0 -4,-2.1 4,-3.5 -5,-0.2 5,-0.4 0.846 113.8 54.3 -75.6 -32.7 26.3 -4.0 -15.1 53 62 A Y H X S+ 0 0 32 -4,-2.1 4,-3.1 -5,-0.3 -2,-0.2 0.926 102.7 56.7 -66.6 -42.6 23.7 -6.8 -15.5 54 63 A N H < S+ 0 0 87 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.830 116.8 37.9 -55.5 -31.5 25.2 -7.8 -18.8 55 64 A I H < S+ 0 0 90 -4,-0.8 -2,-0.2 -5,-0.2 -1,-0.2 0.913 128.7 28.0 -87.6 -48.3 28.5 -8.2 -16.9 56 65 A L H < S- 0 0 35 -4,-3.5 -3,-0.2 2,-0.1 -2,-0.2 0.785 77.9-158.9 -86.5 -29.2 27.4 -9.7 -13.5 57 66 A K < + 0 0 116 -4,-3.1 -4,-0.1 -5,-0.4 -3,-0.1 0.844 59.3 102.9 50.2 38.6 24.2 -11.5 -14.6 58 67 A K S S- 0 0 104 55,-0.1 -1,-0.2 56,-0.1 -2,-0.1 -0.941 91.1 -68.3-141.8 152.7 22.9 -11.4 -11.0 59 68 A P + 0 0 32 0, 0.0 -56,-3.1 0, 0.0 2,-0.3 -0.210 68.3 169.7 -48.9 120.8 20.3 -9.1 -9.5 60 69 A V E -bC 3 113A 0 53,-2.2 53,-1.7 -58,-0.2 2,-0.3 -0.952 26.4-156.0-141.8 156.3 21.7 -5.5 -9.4 61 70 A I E -bC 4 112A 0 -58,-4.0 -56,-1.9 -2,-0.3 2,-0.3 -0.937 6.9-177.9-127.7 153.6 20.9 -1.8 -8.9 62 71 A V E - C 0 111A 0 49,-1.5 49,-2.8 -2,-0.3 2,-0.3 -0.813 12.6-156.2-135.2 174.4 22.4 1.4 -10.0 63 72 A E E - C 0 110A 9 -58,-0.3 2,-0.4 -2,-0.3 47,-0.2 -0.987 12.4-172.7-159.4 143.2 21.4 5.0 -9.1 64 73 A D E - C 0 109A 17 45,-1.9 45,-2.3 -2,-0.3 2,-0.3 -0.995 13.6-172.0-139.4 139.9 21.6 8.5 -10.4 65 74 A S E + C 0 108A 27 -2,-0.4 2,-0.3 43,-0.2 15,-0.2 -0.884 4.4 177.7-130.9 158.9 20.5 11.6 -8.6 66 75 A G E - C 0 107A 2 41,-2.1 41,-2.0 -2,-0.3 2,-0.4 -0.999 27.9-125.3-162.5 166.1 20.2 15.3 -9.4 67 76 A F E -DC 77 106A 0 10,-0.6 10,-2.3 -2,-0.3 2,-0.5 -0.915 27.0-163.9-113.5 128.4 19.2 18.9 -8.5 68 77 A F E -DC 76 105A 24 37,-2.9 37,-1.6 -2,-0.4 2,-0.5 -0.940 6.4-163.5-125.7 118.7 16.7 20.7 -10.6 69 78 A V E > > - C 0 104A 0 6,-2.4 5,-2.4 -2,-0.5 3,-0.8 -0.851 10.6-150.9-103.4 124.1 16.1 24.5 -10.6 70 79 A E G > 5S+ 0 0 88 33,-2.5 3,-1.9 -2,-0.5 -1,-0.1 0.869 94.3 49.0 -57.1 -49.8 12.9 25.6 -12.3 71 80 A A G 3 5S+ 0 0 21 32,-0.5 -1,-0.2 30,-0.4 33,-0.1 0.581 110.9 56.6 -71.1 -5.9 13.8 29.1 -13.5 72 81 A L G X 5S- 0 0 5 -3,-0.8 3,-1.2 3,-0.2 -1,-0.3 0.170 120.1-111.0-108.5 12.2 16.9 27.4 -14.9 73 82 A N T < 5S- 0 0 115 -3,-1.9 -3,-0.2 1,-0.2 -2,-0.1 0.790 76.6 -48.3 61.6 33.2 14.7 24.9 -16.9 74 83 A G T 3 S+D 68 0A 0 0, 0.0 3,-1.7 0, 0.0 -1,-0.3 -0.962 87.3 139.0 -75.4 -27.5 21.9 21.3 -13.7 77 86 A G E > S+D 67 0A 2 -10,-2.3 3,-1.2 1,-0.3 -10,-0.6 -0.345 77.5 4.7 64.1-123.7 19.8 18.1 -13.6 78 87 A T T 3 S+ 0 0 17 1,-0.3 -1,-0.3 -2,-0.2 3,-0.2 0.636 134.7 53.4 -73.3 -8.9 21.8 15.0 -14.5 79 88 A Y T <> S+ 0 0 13 -3,-1.7 4,-2.1 1,-0.2 -1,-0.3 -0.123 71.1 125.2-110.2 32.4 25.0 17.0 -14.7 80 89 A S H <> S+ 0 0 7 -3,-1.2 4,-2.4 -15,-0.2 -1,-0.2 0.899 70.6 50.7 -62.3 -36.8 24.5 18.4 -11.3 81 90 A K H > S+ 0 0 132 -3,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.921 109.7 48.5 -65.5 -48.1 28.0 17.2 -10.1 82 91 A F H > S+ 0 0 56 1,-0.2 4,-1.8 2,-0.2 5,-0.2 0.883 114.1 47.9 -57.9 -43.5 29.9 18.7 -13.0 83 92 A V H X>S+ 0 0 2 -4,-2.1 4,-2.5 2,-0.2 5,-1.8 0.909 108.4 54.1 -67.2 -40.3 28.1 21.9 -12.5 84 93 A Q H <5S+ 0 0 49 -4,-2.4 4,-0.4 1,-0.2 -2,-0.2 0.954 112.3 45.4 -59.8 -43.8 28.8 21.8 -8.7 85 94 A E H <5S+ 0 0 163 -4,-2.5 -1,-0.2 1,-0.1 -2,-0.2 0.834 121.7 34.8 -68.6 -32.4 32.5 21.4 -9.4 86 95 A T H <5S+ 0 0 16 -4,-1.8 -2,-0.2 -5,-0.2 -3,-0.2 0.899 141.5 3.8 -92.3 -46.4 32.8 24.1 -12.1 87 96 A I T X5S- 0 0 18 -4,-2.5 4,-2.5 -5,-0.2 5,-0.2 0.480 89.9-173.7-119.4 -5.1 30.3 26.8 -11.0 88 97 A G H >< - 0 0 12 -5,-1.8 4,-1.8 -4,-0.4 3,-0.3 0.271 52.9 -41.4 43.1-168.5 29.1 25.5 -7.7 89 98 A N H > S+ 0 0 13 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.828 137.1 58.8 -60.1 -36.4 26.4 26.9 -5.5 90 99 A E H > S+ 0 0 131 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.917 104.3 52.7 -60.1 -41.4 27.6 30.5 -6.1 91 100 A G H X S+ 0 0 6 -4,-2.5 4,-2.2 -3,-0.3 -2,-0.2 0.931 107.9 50.4 -60.0 -44.9 27.0 29.8 -9.8 92 101 A I H X S+ 0 0 0 -4,-1.8 4,-1.4 -5,-0.2 -2,-0.2 0.965 112.3 46.0 -59.5 -48.9 23.5 28.7 -9.0 93 102 A L H < S+ 0 0 22 -4,-2.5 -1,-0.2 2,-0.2 -2,-0.2 0.800 109.9 54.0 -63.9 -31.1 22.7 31.8 -6.9 94 103 A K H >< S+ 0 0 39 -4,-2.3 3,-1.6 1,-0.2 -1,-0.2 0.966 110.7 47.2 -64.6 -50.8 24.3 34.2 -9.5 95 104 A L H 3< S+ 0 0 6 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.729 111.4 50.8 -61.0 -28.4 22.0 32.6 -12.1 96 105 A L T >< S+ 0 0 0 -4,-1.4 3,-2.1 -5,-0.2 -1,-0.3 0.383 79.6 130.1 -93.3 3.6 18.9 32.9 -9.8 97 106 A E T < S+ 0 0 111 -3,-1.6 3,-0.1 1,-0.3 -3,-0.1 -0.387 81.8 5.5 -60.1 126.0 19.6 36.5 -9.2 98 107 A G T 3 S+ 0 0 81 1,-0.3 2,-0.4 -2,-0.1 -1,-0.3 0.434 96.9 134.0 80.5 -2.7 16.4 38.5 -9.7 99 108 A K < - 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