==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METAL BINDING PROTEIN 07-MAY-12 4F2F . COMPND 2 MOLECULE: CATION-TRANSPORTING ATPASE, E1-E2 FAMILY PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR Y.FU,C.E.DANN III,D.P.GIEDROC . 100 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5813.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 71 71.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 17.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 29 29.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 2.0 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 . 1 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 1.0 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 . 15 15.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 8 8.0 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+4), SAME NUMBER PER 100 RESIDUES . 1 1.0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 0 0 1 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 PARALLEL BRIDGES PER LADDER . 0 2 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 1 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 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 0 A G 0 0 131 0, 0.0 2,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 177.2 6.8 31.9 29.7 2 1 A M - 0 0 183 1,-0.0 2,-0.4 0, 0.0 0, 0.0 0.535 360.0-150.8 -97.7 159.4 7.3 29.2 28.6 3 2 A T - 0 0 90 -2,-0.1 2,-0.5 1,-0.0 -1,-0.0 -0.686 24.8-118.5 -82.8 134.9 11.0 28.7 28.2 4 3 A E - 0 0 154 -2,-0.4 2,-0.5 2,-0.0 25,-0.3 -0.614 31.6-175.2 -80.3 122.4 11.9 26.3 25.3 5 4 A I - 0 0 75 -2,-0.5 2,-0.5 23,-0.1 25,-0.2 -0.976 12.4-150.0-117.6 127.1 13.8 23.2 26.5 6 5 A V E -a 30 0A 43 23,-2.5 25,-2.2 -2,-0.5 2,-0.3 -0.852 12.4-138.3-101.8 124.0 15.1 20.7 23.9 7 6 A K E -a 31 0A 63 -2,-0.5 25,-0.2 23,-0.2 2,-0.1 -0.591 19.9-117.9 -81.1 136.8 15.4 17.0 24.9 8 7 A A - 0 0 17 23,-2.1 2,-0.4 -2,-0.3 9,-0.2 -0.460 33.4-110.5 -68.9 144.2 18.4 15.0 23.9 9 8 A S E -F 16 0B 81 7,-2.7 7,-2.8 -2,-0.1 2,-0.5 -0.650 26.5-142.6 -82.3 127.4 17.6 12.1 21.6 10 9 A L E +F 15 0B 116 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.793 37.0 142.5 -92.8 125.6 18.1 8.6 23.2 11 10 A E E > +F 14 0B 48 3,-2.8 3,-1.7 -2,-0.5 -2,-0.0 -0.927 66.2 5.8-161.0 136.1 19.5 5.9 21.0 12 11 A N T 3 S- 0 0 157 -2,-0.3 3,-0.1 1,-0.3 -2,-0.0 0.817 127.3 -63.6 59.3 31.3 21.9 3.0 21.6 13 12 A G T 3 S+ 0 0 44 1,-0.2 2,-0.4 23,-0.0 -1,-0.3 0.692 118.7 107.0 64.7 18.2 21.9 3.9 25.3 14 13 A I E < -F 11 0B 39 -3,-1.7 -3,-2.8 22,-0.1 2,-0.6 -0.978 62.4-144.1-122.2 140.5 23.5 7.3 24.5 15 14 A Q E -Fg 10 38B 5 22,-2.4 24,-2.6 -2,-0.4 2,-0.3 -0.923 24.9-174.0-103.8 124.6 21.7 10.6 24.5 16 15 A K E +Fg 9 39B 105 -7,-2.8 -7,-2.7 -2,-0.6 2,-0.3 -0.891 12.4 165.5-121.2 149.4 22.8 13.0 21.8 17 16 A I E - g 0 40B 21 22,-1.7 24,-2.6 -2,-0.3 2,-0.4 -0.972 24.2-136.6-158.7 147.2 22.0 16.6 20.9 18 17 A R E - g 0 41B 128 -2,-0.3 2,-0.4 22,-0.2 24,-0.2 -0.902 15.4-167.4-111.2 134.4 23.5 19.3 18.7 19 18 A I E - g 0 42B 0 22,-3.4 24,-2.5 -2,-0.4 2,-0.4 -0.982 10.3-146.7-124.1 129.2 24.0 22.9 19.7 20 19 A Q E -Hg 26 43B 25 6,-2.9 6,-2.3 -2,-0.4 2,-0.8 -0.796 5.6-150.0 -94.3 132.5 24.9 25.7 17.3 21 20 A A E +Hg 25 44B 5 22,-3.0 24,-2.0 -2,-0.4 4,-0.2 -0.883 51.1 112.6-103.3 104.2 27.1 28.6 18.5 22 21 A E S S- 0 0 106 2,-2.8 -2,-0.1 -2,-0.8 24,-0.0 -0.682 89.3 -8.3-172.7 113.5 26.1 31.8 16.7 23 22 A K S S- 0 0 183 -2,-0.2 2,-0.1 69,-0.0 -2,-0.0 0.977 139.7 -28.8 53.6 56.7 24.5 34.8 18.2 24 23 A G S S- 0 0 10 2,-0.0 -2,-2.8 3,-0.0 2,-0.4 -0.329 99.4 -57.3 93.7 177.4 24.1 32.7 21.4 25 24 A Y E -H 21 0B 6 68,-0.4 3,-0.3 -4,-0.2 -4,-0.2 -0.794 52.5-129.5 -95.9 140.9 23.7 29.0 21.7 26 25 A H E S+H 20 0B 102 -6,-2.3 -6,-2.9 1,-0.4 2,-0.1 -0.931 100.6 21.2-139.5 113.3 20.8 27.2 20.0 27 26 A P S S- 0 0 31 0, 0.0 -1,-0.4 0, 0.0 3,-0.1 0.501 81.3-179.9 -75.7 145.7 19.2 25.5 21.6 28 27 A A S S+ 0 0 26 -3,-0.3 67,-2.6 1,-0.2 2,-0.5 0.745 70.3 48.9 -82.2 -25.5 20.4 27.3 24.8 29 28 A H E + b 0 95A 53 -25,-0.3 -23,-2.5 65,-0.2 2,-0.3 -0.966 69.1 170.0-123.2 124.6 18.4 25.0 27.1 30 29 A I E -ab 6 96A 0 65,-2.5 67,-2.6 -2,-0.5 2,-0.4 -0.840 24.8-133.0-129.0 164.7 18.4 21.2 26.9 31 30 A Q E -ab 7 97A 70 -25,-2.2 -23,-2.1 -2,-0.3 2,-0.3 -0.965 20.4-173.2-121.5 136.6 17.2 18.3 29.0 32 31 A L E - b 0 98A 2 65,-2.9 67,-2.8 -2,-0.4 2,-0.4 -0.954 23.8-121.9-128.4 147.5 19.2 15.2 29.8 33 32 A Q E > - b 0 99A 71 -2,-0.3 3,-1.3 65,-0.2 67,-0.2 -0.738 35.9-112.2 -87.2 133.0 18.4 11.9 31.5 34 33 A K T 3 S+ 0 0 72 65,-3.0 44,-0.2 -2,-0.4 -1,-0.1 -0.352 96.5 16.3 -63.5 139.1 20.4 11.0 34.6 35 34 A G T 3 S+ 0 0 36 42,-3.2 -1,-0.2 1,-0.2 43,-0.1 0.392 96.1 112.5 83.1 -4.0 22.7 8.1 34.4 36 35 A I S < S- 0 0 53 -3,-1.3 -1,-0.2 41,-0.2 -22,-0.1 -0.908 76.7-109.6-105.7 124.0 22.8 7.9 30.6 37 36 A P - 0 0 42 0, 0.0 -22,-2.4 0, 0.0 2,-0.4 -0.229 38.8-149.9 -50.0 130.2 26.0 8.9 28.8 38 37 A A E -gI 15 75B 1 37,-3.0 37,-1.6 -24,-0.2 2,-0.5 -0.878 17.7-169.1-111.8 138.3 25.6 12.2 27.0 39 38 A E E -gI 16 74B 42 -24,-2.6 -22,-1.7 -2,-0.4 2,-0.7 -0.950 7.8-173.6-123.7 110.0 27.2 13.5 23.9 40 39 A I E -gI 17 73B 0 33,-2.7 33,-3.0 -2,-0.5 2,-0.6 -0.901 10.5-155.5-107.7 109.1 26.6 17.2 23.2 41 40 A T E -gI 18 72B 29 -24,-2.6 -22,-3.4 -2,-0.7 2,-0.4 -0.761 7.3-164.7 -92.2 117.1 27.9 18.3 19.9 42 41 A F E -gI 19 71B 1 29,-2.8 29,-2.1 -2,-0.6 2,-0.5 -0.844 3.4-162.6 -98.7 133.6 28.8 22.0 19.6 43 42 A H E -gI 20 70B 39 -24,-2.5 -22,-3.0 -2,-0.4 2,-1.0 -0.970 12.1-145.9-114.8 119.5 29.3 23.6 16.2 44 43 A R E +g 21 0B 7 25,-2.3 24,-2.4 -2,-0.5 25,-0.2 -0.723 25.9 168.6 -85.2 102.9 31.1 27.0 16.2 45 44 A A + 0 0 24 -24,-2.0 -1,-0.1 -2,-1.0 -23,-0.1 0.107 53.0 73.8-102.8 20.1 29.4 28.9 13.4 46 45 A T - 0 0 21 -25,-0.2 22,-0.2 2,-0.1 5,-0.1 -0.993 67.8-143.4-135.9 141.4 30.9 32.3 14.2 47 46 A P + 0 0 106 0, 0.0 2,-0.3 0, 0.0 20,-0.1 0.492 68.6 116.2 -78.1 -2.5 34.4 33.8 13.9 48 47 A S > - 0 0 53 1,-0.1 3,-1.7 3,-0.0 -2,-0.1 -0.513 64.2-144.7 -68.3 127.9 34.0 35.6 17.2 49 48 A N G > S+ 0 0 100 -2,-0.3 3,-1.6 1,-0.3 4,-0.2 0.513 89.0 87.9 -72.6 -1.7 36.4 34.4 19.8 50 49 A C G 3 S+ 0 0 19 1,-0.3 39,-0.5 2,-0.1 -1,-0.3 0.789 96.0 43.2 -60.0 -23.4 33.7 34.9 22.4 51 50 A Y G < S+ 0 0 14 -3,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.092 78.2 110.8-109.5 20.6 32.9 31.4 21.4 52 51 A K S < S+ 0 0 96 -3,-1.6 13,-2.6 12,-0.1 2,-0.3 0.604 79.7 41.3 -75.9 -9.4 36.4 29.9 21.3 53 52 A E E -C 64 0A 60 11,-0.3 35,-1.0 -3,-0.3 2,-0.5 -0.969 66.9-145.1-138.0 153.2 35.8 27.7 24.4 54 53 A I E -CD 63 87A 1 9,-2.6 9,-2.5 -2,-0.3 2,-0.5 -0.980 19.7-161.5-118.3 126.6 33.0 25.6 25.8 55 54 A L E +CD 62 86A 16 31,-3.3 31,-2.1 -2,-0.5 2,-0.4 -0.937 25.3 168.0-119.5 120.1 32.6 25.5 29.6 56 55 A F E >>> -C 61 0A 0 5,-2.6 5,-2.2 -2,-0.5 3,-1.7 -0.782 16.9-179.2-118.4 82.8 30.8 22.9 31.7 57 56 A E G >45S+ 0 0 124 -2,-0.4 3,-1.1 1,-0.3 -1,-0.1 0.831 75.2 54.1 -56.5 -40.4 32.1 24.0 35.1 58 57 A E G 345S+ 0 0 100 26,-0.4 -1,-0.3 1,-0.3 27,-0.1 0.625 112.3 45.0 -75.1 -12.1 30.3 21.4 37.2 59 58 A E G <45S- 0 0 74 -3,-1.7 -1,-0.3 2,-0.2 -2,-0.2 0.366 112.9-118.0-105.7 0.2 31.7 18.6 35.1 60 59 A G T <<5 + 0 0 71 -3,-1.1 2,-0.5 -4,-0.5 -3,-0.2 0.758 65.6 147.9 68.9 25.4 35.2 20.2 35.1 61 60 A I E < +C 56 0A 32 -5,-2.2 -5,-2.6 2,-0.0 2,-0.3 -0.817 19.0 160.7-101.2 128.1 35.0 20.5 31.3 62 61 A L E +C 55 0A 98 -2,-0.5 -7,-0.2 -7,-0.2 25,-0.0 -0.874 16.1 175.9-143.1 109.2 36.7 23.3 29.4 63 62 A E E -C 54 0A 67 -9,-2.5 -9,-2.6 -2,-0.3 2,-0.1 -0.952 24.9-133.5-125.2 130.1 37.2 22.6 25.7 64 63 A P E -C 53 0A 73 0, 0.0 2,-0.3 0, 0.0 -11,-0.3 -0.454 21.6-168.3 -73.3 152.8 38.6 24.8 22.9 65 64 A I - 0 0 9 -13,-2.6 3,-0.1 -2,-0.1 2,-0.1 -0.955 9.6-142.0-146.4 126.8 36.6 24.9 19.6 66 65 A G > - 0 0 29 -2,-0.3 3,-2.2 1,-0.2 -22,-0.3 -0.326 40.6 -72.1 -84.8 165.8 37.9 26.4 16.4 67 66 A V T 3 S+ 0 0 75 1,-0.3 -1,-0.2 -20,-0.1 -22,-0.2 -0.349 119.7 0.8 -57.6 128.9 35.9 28.4 13.8 68 67 A D T 3 S+ 0 0 116 -24,-2.4 -1,-0.3 1,-0.2 2,-0.2 0.648 105.9 128.9 64.2 17.1 33.6 26.1 11.8 69 68 A E < - 0 0 79 -3,-2.2 -25,-2.3 -25,-0.2 2,-0.4 -0.628 51.8-139.7 -97.2 160.1 34.7 23.1 14.0 70 69 A E E -I 43 0B 98 -27,-0.2 2,-0.4 -2,-0.2 -27,-0.2 -0.986 16.6-171.9-119.1 130.5 32.5 20.6 15.9 71 70 A K E -I 42 0B 42 -29,-2.1 -29,-2.8 -2,-0.4 2,-0.7 -0.981 16.0-141.3-122.6 133.1 33.4 19.4 19.3 72 71 A V E -I 41 0B 66 -2,-0.4 2,-0.6 -31,-0.2 -31,-0.2 -0.844 11.1-155.0 -94.8 117.9 31.7 16.6 21.2 73 72 A I E -I 40 0B 4 -33,-3.0 -33,-2.7 -2,-0.7 2,-0.5 -0.831 17.7-165.2 -91.2 119.8 31.3 17.2 24.9 74 73 A R E +I 39 0B 159 -2,-0.6 2,-0.3 -35,-0.2 -35,-0.2 -0.918 24.5 124.5-117.3 128.4 31.0 13.9 26.7 75 74 A F E -I 38 0B 19 -37,-1.6 -37,-3.0 -2,-0.5 -2,-0.0 -0.967 51.4-117.9-163.4 163.6 29.9 13.1 30.3 76 75 A T - 0 0 50 -2,-0.3 2,-0.1 -39,-0.3 -42,-0.1 -0.926 34.3-134.0-109.1 106.5 27.3 11.1 32.2 77 76 A P + 0 0 1 0, 0.0 -42,-3.2 0, 0.0 -41,-0.2 -0.398 35.0 163.6 -61.7 128.7 25.0 13.4 34.2 78 77 A Q + 0 0 108 -44,-0.2 2,-0.5 -2,-0.1 -44,-0.1 0.584 51.4 74.9-120.9 -23.3 24.6 12.2 37.7 79 78 A E S S- 0 0 134 2,-0.1 19,-0.2 1,-0.0 -1,-0.1 -0.855 75.4-131.9-101.8 125.6 23.2 15.2 39.6 80 79 A L + 0 0 78 -2,-0.5 19,-0.2 17,-0.1 2,-0.2 -0.239 60.8 42.5 -67.8 157.0 19.5 16.1 39.1 81 80 A G E S- E 0 98A 30 17,-2.3 17,-3.0 2,-0.0 2,-0.4 -0.507 93.5 -31.2 109.2-172.7 18.4 19.7 38.4 82 81 A R E - E 0 97A 154 15,-0.3 2,-0.3 -2,-0.2 15,-0.2 -0.733 54.7-179.6 -90.0 131.1 19.4 22.7 36.3 83 82 A H E - E 0 96A 10 13,-2.0 13,-2.8 -2,-0.4 2,-0.3 -0.956 21.6-121.5-130.3 148.8 23.1 23.2 35.5 84 83 A E E + E 0 95A 64 -2,-0.3 -26,-0.4 11,-0.2 2,-0.3 -0.676 23.1 178.9 -94.3 141.3 24.8 26.0 33.6 85 84 A F E + E 0 94A 0 9,-1.7 9,-2.5 -2,-0.3 2,-0.3 -0.927 16.6 156.1-124.9 158.8 27.0 25.7 30.5 86 85 A S E -DE 55 93A 1 -31,-2.1 -31,-3.3 -2,-0.3 7,-0.2 -0.941 44.5 -74.0-160.5 177.5 28.6 28.7 28.8 87 86 A C E > -D 54 0A 0 5,-1.8 3,-1.4 -2,-0.3 -33,-0.2 -0.289 60.0 -93.9 -71.3 173.5 31.4 29.9 26.6 88 87 A G T 3 S+ 0 0 26 -35,-1.0 -34,-0.1 1,-0.3 -37,-0.1 0.650 128.1 52.5 -66.4 -15.0 34.8 30.3 28.1 89 88 A M T 3 S- 0 0 114 -39,-0.5 -1,-0.3 -36,-0.2 -38,-0.1 0.510 104.2-129.6 -96.0 -7.3 34.1 33.9 28.9 90 89 A K S < S+ 0 0 112 -3,-1.4 -2,-0.1 2,-0.2 3,-0.1 0.715 80.3 112.6 60.9 24.0 30.8 33.1 30.7 91 90 A M S S+ 0 0 120 -41,-0.2 2,-0.6 1,-0.2 -1,-0.1 0.826 70.1 48.9 -89.8 -39.8 29.2 35.8 28.5 92 91 A Q S S- 0 0 63 -42,-0.2 -5,-1.8 -68,-0.1 2,-0.2 -0.921 81.9-171.4-105.3 121.1 27.0 33.5 26.4 93 92 A K E + E 0 86A 122 -2,-0.6 -68,-0.4 -7,-0.2 2,-0.3 -0.712 19.0 162.8-118.7 161.7 25.1 31.0 28.6 94 93 A G E - E 0 85A 1 -9,-2.5 -9,-1.7 -2,-0.2 2,-0.3 -0.884 22.1-132.3-154.9-177.8 22.8 28.0 28.4 95 94 A S E -bE 29 84A 2 -67,-2.6 -65,-2.5 -2,-0.3 2,-0.4 -0.992 4.9-154.3-146.0 152.6 21.6 25.3 30.7 96 95 A Y E -bE 30 83A 2 -13,-2.8 -13,-2.0 -2,-0.3 2,-0.6 -0.991 13.6-156.3-126.9 125.1 21.1 21.5 30.9 97 96 A T E -bE 31 82A 39 -67,-2.6 -65,-2.9 -2,-0.4 2,-0.6 -0.887 8.2-150.2-102.9 122.3 18.4 20.1 33.2 98 97 A V E -bE 32 81A 4 -17,-3.0 -17,-2.3 -2,-0.6 2,-0.3 -0.829 18.9-176.0 -97.1 119.7 19.0 16.6 34.4 99 98 A V E b 33 0A 39 -67,-2.8 -65,-3.0 -2,-0.6 -68,-0.0 -0.761 360.0 360.0-115.8 161.6 15.8 14.6 35.0 100 99 A E 0 0 182 -2,-0.3 -65,-0.1 -67,-0.2 -1,-0.0 -0.459 360.0 360.0 -85.2 360.0 15.2 11.1 36.4