==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER STRUCTURAL PROTEIN 18-DEC-03 1RXL . COMPND 2 MOLECULE: AFIMBRIAL ADHESIN AFA-III; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR K.L.ANDERSON,J.BILLINGTON,D.PETTIGREW,E COTA,P.ROVERSI, . 143 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6856.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 107 74.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 2.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 49 34.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.7 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 1.4 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 . 42 29.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 2.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 2 1.4 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+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 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 PARALLEL BRIDGES PER LADDER . 1 3 5 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 1 0 0 0 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 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 1 A E 0 0 104 0, 0.0 2,-0.8 0, 0.0 119,-0.1 0.000 360.0 360.0 360.0 141.7 -20.8 -0.4 -5.9 2 2 A E - 0 0 110 117,-0.0 2,-1.0 2,-0.0 31,-0.0 -0.846 360.0-152.8-101.0 104.7 -17.9 -0.0 -8.3 3 3 A a - 0 0 0 -2,-0.8 2,-0.8 127,-0.1 31,-0.1 -0.668 5.2-162.8 -84.1 103.9 -15.2 1.9 -6.5 4 4 A Q E -A 33 0A 88 -2,-1.0 29,-2.7 29,-0.9 2,-0.5 -0.788 14.6-167.7 -85.5 111.0 -13.0 3.7 -9.0 5 5 A V E -A 32 0A 1 -2,-0.8 129,-1.9 27,-0.2 2,-0.8 -0.888 17.1-142.7-109.9 127.7 -9.9 4.6 -7.1 6 6 A R E -A 31 0A 138 25,-2.8 25,-0.9 -2,-0.5 2,-0.5 -0.796 23.3-179.1 -87.6 107.3 -7.3 7.0 -8.3 7 7 A V - 0 0 9 -2,-0.8 2,-0.4 23,-0.2 130,-0.1 -0.950 17.1-142.4-111.0 121.3 -3.8 5.6 -7.3 8 8 A G - 0 0 23 -2,-0.5 2,-0.6 128,-0.1 128,-0.1 -0.661 13.8-124.0 -88.2 134.3 -0.9 7.8 -8.3 9 9 A D - 0 0 100 -2,-0.4 2,-0.7 127,-0.1 129,-0.2 -0.652 31.5-165.7 -72.3 117.9 2.4 6.2 -9.5 10 10 A L + 0 0 41 -2,-0.6 129,-2.3 127,-0.1 2,-0.7 -0.856 17.2 172.7-117.2 98.5 5.0 7.6 -7.2 11 11 A T E +b 139 0B 94 -2,-0.7 2,-0.3 127,-0.2 129,-0.2 -0.915 26.1 141.6-102.0 113.2 8.7 7.3 -8.1 12 12 A V E -b 140 0B 77 127,-2.2 129,-1.3 -2,-0.7 2,-0.5 -0.991 50.5-107.7-152.4 148.7 10.7 9.2 -5.6 13 13 A A E +b 141 0B 43 -2,-0.3 2,-0.3 127,-0.2 129,-0.3 -0.703 51.3 137.7 -90.0 121.4 14.1 8.8 -3.8 14 14 A K - 0 0 26 127,-2.8 2,-0.3 -2,-0.5 -2,-0.0 -0.908 45.4-114.1-143.4 176.0 14.1 8.0 -0.1 15 15 A T > - 0 0 53 -2,-0.3 4,-0.9 127,-0.1 91,-0.0 -0.879 13.3-139.7-111.1 150.0 15.8 5.8 2.4 16 16 A R T 4 S+ 0 0 0 -2,-0.3 88,-0.3 1,-0.2 89,-0.3 0.491 106.9 59.6 -86.5 -4.5 14.1 2.9 4.3 17 17 A G T 4 S+ 0 0 30 1,-0.1 -1,-0.2 86,-0.1 89,-0.1 0.706 97.9 56.5 -88.2 -28.0 16.1 4.0 7.4 18 18 A Q T 4 S+ 0 0 121 1,-0.1 2,-1.3 2,-0.1 -2,-0.2 0.826 90.3 84.3 -66.2 -34.1 14.4 7.4 7.1 19 19 A L < - 0 0 5 -4,-0.9 2,-0.9 1,-0.1 85,-0.1 -0.611 65.9-177.5 -66.0 96.3 11.3 5.3 7.3 20 20 A T - 0 0 81 -2,-1.3 2,-1.9 83,-0.1 -1,-0.1 -0.552 55.6 -87.5-103.0 66.2 11.3 5.1 11.1 21 21 A D S S+ 0 0 61 -2,-0.9 2,-1.4 1,-0.1 79,-0.1 -0.485 126.5 43.5 65.5 -81.9 8.2 2.9 11.5 22 22 A A S S+ 0 0 54 -2,-1.9 -1,-0.1 77,-0.1 77,-0.1 -0.605 82.9 118.4 -95.1 76.0 5.7 5.7 11.5 23 23 A A - 0 0 14 -2,-1.4 2,-1.0 77,-0.1 77,-0.3 -0.821 49.8-153.5-142.7 99.3 7.0 7.9 8.7 24 24 A P + 0 0 53 0, 0.0 75,-0.2 0, 0.0 -2,-0.1 -0.624 33.1 151.0 -76.0 100.3 4.8 8.5 5.6 25 25 A I + 0 0 52 73,-1.3 74,-0.1 -2,-1.0 72,-0.1 0.199 68.5 57.0-115.0 12.5 7.1 9.2 2.7 26 26 A G + 0 0 4 72,-0.2 2,-0.8 2,-0.1 -1,-0.2 -0.395 68.2 178.8-135.1 60.4 4.8 7.9 0.1 27 27 A P - 0 0 67 0, 0.0 2,-0.5 0, 0.0 70,-0.3 -0.520 13.9-159.8 -65.0 104.2 1.6 9.9 0.5 28 28 A V E -J 96 0C 3 68,-2.2 2,-1.5 -2,-0.8 68,-1.5 -0.779 15.4-134.3 -89.5 123.7 -0.7 8.5 -2.3 29 29 A T E -J 95 0C 96 -2,-0.5 2,-0.6 66,-0.2 66,-0.2 -0.620 30.8-171.2 -79.0 89.4 -3.5 10.8 -3.2 30 30 A V E -J 94 0C 3 64,-2.1 64,-1.5 -2,-1.5 2,-0.5 -0.757 9.8-175.5 -91.4 118.4 -6.3 8.2 -3.3 31 31 A Q E -A 6 0A 120 -25,-0.9 -25,-2.8 -2,-0.6 2,-0.6 -0.965 6.6-164.0-112.8 123.9 -9.7 9.3 -4.7 32 32 A A E -A 5 0A 7 -2,-0.5 2,-0.6 -27,-0.2 -27,-0.2 -0.933 10.3-145.2-115.5 116.7 -12.5 6.8 -4.5 33 33 A L E -A 4 0A 85 -29,-2.7 -29,-0.9 -2,-0.6 2,-0.5 -0.688 69.7 -26.4 -80.3 120.0 -15.6 7.3 -6.5 34 34 A G + 0 0 32 -2,-0.6 -31,-0.1 -31,-0.1 -2,-0.1 -0.679 62.5 150.5 85.8-125.0 -18.7 6.1 -4.7 35 35 A a > + 0 0 0 -2,-0.5 3,-2.3 56,-0.1 55,-0.6 0.705 22.4 159.8 63.8 24.1 -18.1 3.4 -2.1 36 36 A N T 3 S+ 0 0 120 1,-0.3 53,-0.1 54,-0.2 -1,-0.1 0.814 82.5 13.3 -49.8 -42.4 -21.2 4.8 -0.3 37 37 A A T 3 S+ 0 0 54 53,-0.1 2,-0.3 2,-0.1 -1,-0.3 0.045 116.8 98.3-119.1 25.0 -21.7 1.6 1.7 38 38 A R < - 0 0 61 -3,-2.3 52,-2.3 -4,-0.0 2,-0.2 -0.867 66.2-129.8-121.6 145.4 -18.3 0.1 0.8 39 39 A Q E -C 121 0B 26 82,-1.2 82,-2.6 -2,-0.3 2,-0.5 -0.623 23.8-134.6 -82.7 149.6 -15.0 -0.3 2.5 40 40 A V E +C 120 0B 1 48,-0.3 46,-1.1 80,-0.2 2,-0.4 -0.934 27.3 178.5-109.4 129.9 -11.9 0.7 0.5 41 41 A A E -D 85 0B 0 78,-1.0 2,-0.3 -2,-0.5 44,-0.3 -0.992 17.6-144.2-136.0 140.5 -8.9 -1.6 0.6 42 42 A L E -D 84 0B 8 42,-1.6 42,-1.2 -2,-0.4 2,-0.3 -0.701 14.5-169.9-103.2 150.5 -5.5 -1.6 -1.0 43 43 A K E -DE 83 117B 5 74,-2.0 74,-2.8 -2,-0.3 2,-0.2 -0.968 20.3-122.2-134.8 151.7 -3.6 -4.6 -2.3 44 44 A A E - E 0 116B 6 38,-0.6 72,-0.3 -2,-0.3 2,-0.1 -0.600 29.3-118.6 -88.3 156.9 -0.1 -5.1 -3.5 45 45 A D >> - 0 0 50 70,-3.1 3,-1.9 -2,-0.2 4,-0.9 -0.422 42.2 -82.9 -89.5 172.6 0.7 -6.4 -7.0 46 46 A T T 34 S+ 0 0 119 1,-0.3 -1,-0.1 2,-0.2 3,-0.1 0.688 123.4 67.0 -49.8 -25.3 2.6 -9.6 -7.7 47 47 A D T 34 S+ 0 0 79 1,-0.2 -1,-0.3 68,-0.1 66,-0.1 0.889 123.6 10.3 -65.6 -38.7 5.9 -7.8 -7.3 48 48 A N T <4 S+ 0 0 0 -3,-1.9 7,-0.9 67,-0.3 2,-0.5 0.110 110.6 90.1-131.3 19.0 5.5 -7.2 -3.6 49 49 A F B < +L 54 0D 42 -4,-0.9 2,-0.8 5,-0.2 5,-0.2 -0.909 47.9 179.9-122.6 101.5 2.4 -9.3 -2.7 50 50 A E S S- 0 0 84 3,-1.9 2,-2.8 -2,-0.5 3,-0.1 -0.866 72.5 -49.9-106.8 98.7 3.3 -12.9 -1.7 51 51 A Q S S- 0 0 177 -2,-0.8 3,-0.1 1,-0.2 -1,-0.1 -0.207 129.6 -22.1 73.1 -49.3 0.1 -14.8 -0.9 52 52 A G S S+ 0 0 18 -2,-2.8 2,-0.4 1,-0.1 -1,-0.2 0.165 113.2 97.3 177.7 38.5 -1.1 -12.0 1.3 53 53 A K - 0 0 91 29,-0.2 -3,-1.9 -3,-0.1 2,-0.4 -0.998 48.9-157.8-136.5 135.2 1.8 -9.9 2.5 54 54 A F B +L 49 0D 2 27,-1.7 13,-1.0 -2,-0.4 2,-0.3 -0.892 23.6 145.6-115.5 149.5 3.0 -6.6 1.0 55 55 A F E -F 66 0B 8 -7,-0.9 2,-0.7 -2,-0.4 11,-0.3 -0.882 53.7 -76.6-157.8-180.0 6.5 -5.1 1.4 56 56 A L E -F 65 0B 0 9,-3.2 9,-1.6 -2,-0.3 2,-0.4 -0.896 48.3-172.4 -94.1 112.1 9.2 -3.0 -0.3 57 57 A I E -FG 64 113B 11 -2,-0.7 56,-3.3 56,-0.6 7,-0.2 -0.881 19.8-122.6-107.7 140.4 10.9 -5.3 -2.8 58 58 A S E > - G 0 112B 3 5,-1.2 3,-2.2 -2,-0.4 54,-0.3 -0.421 23.1-112.4 -79.0 156.0 14.0 -4.1 -4.7 59 59 A D T 3 S+ 0 0 91 52,-2.8 53,-0.1 1,-0.3 -1,-0.1 0.770 125.2 38.2 -54.8 -27.6 14.3 -4.0 -8.5 60 60 A N T 3 S- 0 0 128 51,-0.4 -1,-0.3 3,-0.1 52,-0.1 0.206 111.6-122.1-109.7 13.5 16.9 -6.8 -8.1 61 61 A N < + 0 0 117 -3,-2.2 -2,-0.1 2,-0.1 3,-0.1 0.781 69.2 136.6 52.1 33.5 14.9 -8.6 -5.3 62 62 A R + 0 0 135 1,-0.2 2,-0.3 0, 0.0 -1,-0.1 0.786 69.2 16.4 -79.3 -27.4 18.0 -8.3 -3.0 63 63 A D - 0 0 37 2,-0.0 -5,-1.2 44,-0.0 2,-0.4 -0.998 61.3-163.4-149.8 140.5 16.0 -7.2 0.0 64 64 A K E +F 57 0B 70 -2,-0.3 2,-0.4 -7,-0.2 -7,-0.2 -0.997 9.9 177.1-128.9 132.5 12.4 -7.2 1.2 65 65 A L E -F 56 0B 1 -9,-1.6 -9,-3.2 -2,-0.4 -2,-0.0 -0.977 28.0-122.0-140.2 125.2 10.9 -5.2 4.0 66 66 A Y E +F 55 0B 63 -2,-0.4 35,-2.6 -11,-0.3 -11,-0.3 -0.309 32.6 179.5 -69.7 143.1 7.3 -5.1 5.0 67 67 A V E -K 100 0C 7 -13,-1.0 2,-0.4 33,-0.3 33,-0.2 -0.827 21.5-131.4-133.1 171.4 5.4 -1.8 5.1 68 68 A N E -K 99 0C 11 31,-2.8 31,-2.2 -2,-0.3 2,-1.5 -0.997 10.3-141.4-130.9 129.1 1.9 -0.6 5.9 69 69 A I E +K 98 0C 2 -2,-0.4 29,-0.2 29,-0.2 -27,-0.1 -0.677 42.2 168.9 -86.5 85.4 -0.2 1.7 3.7 70 70 A R E -K 97 0C 86 27,-1.6 27,-2.8 -2,-1.5 -2,-0.1 -0.780 41.0 -97.0-108.8 140.0 -1.7 3.7 6.5 71 71 A P E -K 96 0C 9 0, 0.0 25,-0.3 0, 0.0 3,-0.1 -0.269 26.3-136.9 -52.5 135.7 -3.7 6.9 6.3 72 72 A M S S- 0 0 93 23,-2.4 2,-0.2 1,-0.2 24,-0.1 0.981 77.7 -38.5 -59.2 -58.9 -1.5 10.0 6.9 73 73 A D S S+ 0 0 130 22,-0.5 -1,-0.2 3,-0.0 22,-0.1 -0.579 112.4 79.3-173.0 103.4 -4.1 11.7 9.1 74 74 A N S S- 0 0 77 1,-0.5 2,-0.3 -2,-0.2 22,-0.1 0.224 92.7 -5.6-177.6 -32.0 -7.8 11.5 8.5 75 75 A S - 0 0 53 2,-0.0 -1,-0.5 13,-0.0 2,-0.5 -0.948 66.1 -96.0-164.4 179.0 -9.2 8.1 9.7 76 76 A A - 0 0 84 -2,-0.3 11,-0.7 -3,-0.1 12,-0.4 -0.961 34.5-169.7-115.3 130.5 -8.4 4.7 11.1 77 77 A W E -H 86 0B 24 -2,-0.5 2,-0.7 9,-0.2 9,-0.3 -0.878 29.8-109.2-118.4 150.8 -8.0 1.6 8.8 78 78 A T E -H 85 0B 58 7,-3.1 7,-1.5 -2,-0.3 2,-0.7 -0.695 37.2-141.8 -79.7 114.1 -7.8 -2.1 9.6 79 79 A T E +H 84 0B 92 -2,-0.7 2,-0.3 5,-0.2 5,-0.2 -0.696 30.4 162.5 -87.5 114.4 -4.2 -3.1 8.8 80 80 A D - 0 0 59 3,-1.7 -27,-0.1 -2,-0.7 -28,-0.0 -0.833 44.4-123.8-114.6 162.5 -3.7 -6.5 7.3 81 81 A N S S+ 0 0 47 -2,-0.3 -27,-1.7 -29,-0.2 -14,-0.1 0.682 111.6 35.5 -82.4 -16.5 -0.4 -7.4 5.5 82 82 A G S S+ 0 0 2 1,-0.3 -38,-0.6 -29,-0.2 2,-0.3 0.787 127.7 21.4-100.6 -37.5 -2.3 -8.3 2.4 83 83 A V E -D 43 0B 3 -31,-0.2 -3,-1.7 -40,-0.1 2,-0.4 -0.918 57.6-155.0-132.3 156.9 -5.1 -5.7 2.4 84 84 A F E +DH 42 79B 5 -42,-1.2 -42,-1.6 -2,-0.3 2,-0.4 -0.917 29.0 157.7-135.8 105.3 -5.6 -2.3 4.0 85 85 A Y E -DH 41 78B 21 -7,-1.5 -7,-3.1 -2,-0.4 -44,-0.2 -0.979 37.4-119.6-134.9 144.2 -9.3 -1.3 4.5 86 86 A K E - 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