==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 29-JUL-10 2XMW . COMPND 2 MOLECULE: CATION-TRANSPORTING ATPASE PACS; . SOURCE 2 ORGANISM_SCIENTIFIC: SYNECHOCYSTIS SP. PCC 6803; . AUTHOR A.BADARAU,S.J.FIRBANK,A.A.MCCARTHY,M.J.BANFIELD,C.DENNISON . 67 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4017.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 49 73.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 21 31.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 1.5 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 . 0 0.0 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 . 2 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 20 29.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 3.0 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 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 0 0 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 A 0 0 109 0, 0.0 2,-0.4 0, 0.0 46,-0.2 0.000 360.0 360.0 360.0-172.7 3.1 6.3 21.9 2 3 A Q E -A 46 0A 123 44,-1.8 44,-2.6 2,-0.0 2,-0.4 -0.957 360.0-158.0-118.2 144.5 4.8 7.6 18.8 3 4 A T E -A 45 0A 90 -2,-0.4 2,-0.3 42,-0.2 42,-0.2 -0.988 9.4-177.1-125.4 130.8 5.1 5.5 15.6 4 5 A I E -A 44 0A 20 40,-3.0 40,-3.0 -2,-0.4 2,-0.4 -0.919 16.9-144.1-122.4 153.5 7.7 5.8 12.8 5 6 A N E -AB 43 67A 57 62,-0.6 62,-3.2 -2,-0.3 2,-0.4 -0.939 18.4-161.7-111.8 137.7 8.2 4.0 9.5 6 7 A L E -AB 42 66A 0 36,-2.7 36,-2.1 -2,-0.4 2,-0.5 -0.958 13.8-146.2-120.2 137.7 11.7 3.4 8.3 7 8 A Q E -AB 41 65A 64 58,-2.7 58,-1.8 -2,-0.4 2,-0.2 -0.937 29.6-164.8 -98.6 127.4 12.9 2.6 4.8 8 9 A L E - B 0 64A 0 32,-3.1 2,-0.3 -2,-0.5 56,-0.2 -0.667 12.0-157.0-109.5 160.9 16.0 0.3 5.1 9 10 A E E + B 0 63A 113 54,-1.7 54,-1.2 -2,-0.2 3,-0.1 -0.989 65.7 41.1-135.3 147.0 18.8 -0.9 2.8 10 11 A G + 0 0 25 -2,-0.3 2,-0.5 1,-0.3 -1,-0.1 0.393 63.1 142.5 106.4 -2.1 21.0 -3.8 2.8 11 12 A M + 0 0 10 1,-0.2 -1,-0.3 26,-0.1 3,-0.1 -0.613 10.1 159.2 -72.7 120.1 18.7 -6.7 3.9 12 13 A R + 0 0 183 -2,-0.5 2,-0.3 1,-0.3 -1,-0.2 0.631 58.8 1.5-117.1 -17.2 19.6 -9.7 2.0 13 14 A C S >> S- 0 0 62 1,-0.0 4,-1.4 24,-0.0 3,-1.0 -0.932 84.0 -81.7-160.1 173.6 18.2 -12.6 4.1 14 15 A A H 3> S+ 0 0 73 -2,-0.3 4,-2.2 1,-0.3 5,-0.1 0.793 122.4 62.3 -55.2 -33.2 16.2 -13.5 7.1 15 16 A A H 3> S+ 0 0 68 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.850 101.3 53.0 -65.6 -34.0 19.3 -13.1 9.3 16 17 A C H <> S+ 0 0 14 -3,-1.0 4,-2.4 2,-0.2 -1,-0.2 0.914 107.3 50.7 -64.0 -46.0 19.4 -9.5 8.3 17 18 A A H X S+ 0 0 11 -4,-1.4 4,-2.5 1,-0.2 -2,-0.2 0.921 112.5 48.6 -57.1 -42.5 15.8 -9.0 9.3 18 19 A S H X S+ 0 0 50 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.902 109.5 50.3 -63.1 -41.3 16.7 -10.6 12.7 19 20 A S H X S+ 0 0 33 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.891 112.8 46.9 -64.1 -41.4 19.7 -8.4 13.2 20 21 A I H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.912 110.8 51.5 -68.2 -43.7 17.7 -5.3 12.5 21 22 A E H X S+ 0 0 80 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.887 113.0 46.6 -59.1 -42.3 14.9 -6.4 14.8 22 23 A R H X S+ 0 0 168 -4,-2.3 4,-1.1 2,-0.2 -2,-0.2 0.879 110.1 51.4 -64.8 -44.2 17.5 -7.0 17.5 23 24 A A H < S+ 0 0 21 -4,-2.5 3,-0.5 2,-0.2 -2,-0.2 0.915 113.1 46.5 -58.0 -44.7 19.3 -3.7 17.0 24 25 A I H >< S+ 0 0 0 -4,-2.4 3,-1.9 1,-0.2 6,-0.2 0.936 109.1 54.6 -66.6 -43.4 15.9 -1.9 17.2 25 26 A A H 3< S+ 0 0 77 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.691 101.2 59.8 -66.0 -17.5 14.9 -3.9 20.4 26 27 A K T 3< S+ 0 0 80 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.379 81.8 101.2 -87.8 1.0 18.2 -2.8 22.1 27 28 A V S X S- 0 0 18 -3,-1.9 3,-1.7 -4,-0.1 2,-0.3 -0.795 80.5-126.2 -88.7 116.5 17.2 0.9 21.8 28 29 A P T 3 S+ 0 0 123 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 -0.554 95.3 38.0 -66.2 126.1 15.8 2.0 25.1 29 30 A G T 3 S+ 0 0 26 1,-0.4 18,-1.6 -2,-0.3 2,-0.1 -0.007 81.6 127.2 125.5 -24.9 12.4 3.5 24.5 30 31 A V E < +C 46 0A 34 -3,-1.7 -1,-0.4 16,-0.2 16,-0.3 -0.433 27.6 174.3 -70.8 139.2 11.1 1.1 21.8 31 32 A Q E + 0 0 59 14,-3.4 2,-0.3 1,-0.4 15,-0.2 0.628 64.8 2.7-113.5 -25.3 7.8 -0.6 22.5 32 33 A S E -C 45 0A 71 13,-1.6 13,-1.7 -8,-0.1 -1,-0.4 -0.970 53.9-170.5-167.1 143.4 7.2 -2.5 19.2 33 34 A C E -C 44 0A 43 -2,-0.3 2,-0.4 11,-0.2 11,-0.2 -0.985 3.1-179.8-146.1 133.8 8.9 -3.4 15.8 34 35 A Q E -C 43 0A 146 9,-2.3 9,-2.4 -2,-0.3 2,-0.4 -0.999 12.9-153.9-129.6 139.6 7.6 -5.0 12.7 35 36 A V E -C 42 0A 29 -2,-0.4 2,-0.7 7,-0.2 7,-0.2 -0.933 10.0-153.9-118.0 134.3 9.6 -5.7 9.5 36 37 A N E >> -C 41 0A 74 5,-3.5 5,-1.6 -2,-0.4 4,-0.6 -0.916 16.8-164.9 -99.0 110.3 8.4 -6.0 5.9 37 38 A F T >45S+ 0 0 97 -2,-0.7 3,-0.8 2,-0.2 -1,-0.2 0.941 79.7 45.3 -67.5 -47.9 11.1 -8.2 4.4 38 39 A A T 345S+ 0 0 86 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.889 121.0 39.9 -65.9 -41.7 10.5 -7.8 0.7 39 40 A L T 345S- 0 0 94 2,-0.1 -1,-0.3 -32,-0.0 -31,-0.2 0.412 102.2-129.7 -87.2 -2.2 10.0 -4.0 0.9 40 41 A E T <<5 + 0 0 44 -3,-0.8 -32,-3.1 -4,-0.6 2,-0.3 0.907 59.6 140.7 47.9 49.9 12.8 -3.5 3.5 41 42 A Q E < -AC 7 36A 55 -5,-1.6 -5,-3.5 -34,-0.2 2,-0.4 -0.921 35.1-165.0-119.2 145.5 10.5 -1.4 5.7 42 43 A A E -AC 6 35A 0 -36,-2.1 -36,-2.7 -2,-0.3 2,-0.5 -0.982 7.9-156.8-120.0 143.4 10.2 -1.3 9.5 43 44 A V E -AC 5 34A 48 -9,-2.4 -9,-2.3 -2,-0.4 2,-0.4 -0.992 21.2-176.0-113.5 127.8 7.3 0.2 11.6 44 45 A V E -AC 4 33A 0 -40,-3.0 -40,-3.0 -2,-0.5 2,-0.4 -0.989 16.8-159.8-130.1 123.5 8.5 1.1 15.1 45 46 A S E +AC 3 32A 23 -13,-1.7 -14,-3.4 -2,-0.4 -13,-1.6 -0.865 28.8 163.8 -99.8 135.5 6.5 2.4 18.1 46 47 A Y E AC 2 30A 14 -44,-2.6 -44,-1.8 -2,-0.4 -16,-0.2 -0.873 360.0 360.0-147.1 171.5 8.6 4.1 20.8 47 48 A H 0 0 155 -18,-1.6 -2,-0.0 -2,-0.3 -17,-0.0 -0.940 360.0 360.0-115.1 360.0 8.7 6.5 23.9 48 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 49 52 A T > 0 0 80 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -31.1 15.1 9.5 19.1 50 53 A P H > + 0 0 39 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.900 360.0 51.1 -54.6 -38.5 13.9 8.6 15.6 51 54 A Q H > S+ 0 0 69 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.839 104.4 55.7 -64.1 -36.3 17.6 9.6 15.1 52 55 A I H > S+ 0 0 41 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.909 110.0 46.1 -55.1 -46.1 18.4 7.2 17.9 53 56 A L H X S+ 0 0 0 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.943 113.1 46.1 -66.4 -52.3 16.6 4.4 16.0 54 57 A T H X S+ 0 0 27 -4,-2.6 4,-2.4 1,-0.2 5,-0.2 0.920 112.0 53.5 -60.3 -41.3 18.2 5.1 12.6 55 58 A D H X S+ 0 0 110 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.893 107.6 50.5 -58.2 -41.5 21.6 5.4 14.2 56 59 A A H X S+ 0 0 19 -4,-1.8 4,-1.3 2,-0.2 -1,-0.2 0.897 111.1 48.2 -62.8 -45.3 21.2 1.9 15.9 57 60 A V H X>S+ 0 0 0 -4,-2.1 5,-2.0 2,-0.2 4,-0.5 0.901 111.1 50.7 -62.8 -42.9 20.2 0.4 12.5 58 61 A E H ><5S+ 0 0 91 -4,-2.4 3,-1.2 1,-0.2 -2,-0.2 0.909 106.8 54.3 -62.7 -39.8 23.2 2.0 10.9 59 62 A R H 3<5S+ 0 0 87 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.809 103.7 56.6 -61.7 -29.4 25.5 0.6 13.6 60 63 A A H 3<5S- 0 0 36 -4,-1.3 -1,-0.2 -3,-0.2 -2,-0.2 0.596 129.1-100.1 -79.2 -9.5 24.1 -2.9 12.8 61 64 A G T <<5S+ 0 0 59 -3,-1.2 2,-0.3 -4,-0.5 -3,-0.2 0.618 86.2 109.0 103.6 19.2 25.3 -2.3 9.3 62 65 A Y < - 0 0 32 -5,-2.0 -1,-0.3 -46,-0.0 2,-0.2 -0.921 65.3-119.0-122.7 146.1 22.1 -1.2 7.4 63 66 A H E -B 9 0A 88 -54,-1.2 -54,-1.7 -2,-0.3 2,-0.3 -0.555 34.8-174.8 -78.3 145.6 21.0 2.2 6.0 64 67 A A E +B 8 0A 8 -56,-0.2 2,-0.3 -2,-0.2 -56,-0.2 -0.993 12.8 179.8-144.9 141.6 17.9 3.7 7.4 65 68 A R E -B 7 0A 88 -58,-1.8 -58,-2.7 -2,-0.3 2,-0.3 -0.997 31.6-115.4-135.3 140.6 15.7 6.8 6.7 66 69 A V E -B 6 0A 39 -2,-0.3 2,-0.4 -60,-0.2 -60,-0.2 -0.525 27.7-140.4 -70.5 132.0 12.5 8.0 8.4 67 70 A L E B 5 0A 68 -62,-3.2 -62,-0.6 -2,-0.3 -1,-0.0 -0.799 360.0 360.0 -92.0 138.0 9.4 8.0 6.1 68 71 A K 0 0 266 -2,-0.4 -1,-0.1 -64,-0.1 -2,-0.0 0.503 360.0 360.0-114.5 360.0 7.0 10.9 6.4