==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ELECTRON TRANSPORT 27-AUG-04 1XB3 . COMPND 2 MOLECULE: AZURIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR A.TIGERSTROM,F.SCHWARZ,G.KARLSSON,M.OKVIST,C.ALVAREZ-RUA, . 256 2 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12127.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 169 66.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 22 8.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 50 19.5 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 . 2 0.8 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 . 18 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.8 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 2 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 2 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 PARALLEL BRIDGES PER LADDER . 4 2 0 4 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 A 0 0 32 0, 0.0 155,-2.6 0, 0.0 2,-0.8 0.000 360.0 360.0 360.0 138.4 90.6 25.0 22.0 2 2 A E + 0 0 108 153,-0.2 21,-0.6 154,-0.2 24,-0.1 -0.891 360.0 171.3 -98.4 103.1 87.1 26.5 22.3 3 3 A a + 0 0 6 -2,-0.8 27,-2.1 154,-0.3 2,-0.3 0.131 55.1 54.6-105.8 19.2 85.3 25.2 19.2 4 4 A S E -a 30 0A 18 25,-0.2 2,-0.3 92,-0.0 27,-0.2 -0.972 55.6-164.4-143.4 162.4 81.8 26.3 20.1 5 5 A V E -a 31 0A 37 25,-2.0 27,-2.7 -2,-0.3 2,-0.5 -0.989 15.1-140.6-143.7 142.3 79.8 29.4 21.1 6 6 A D E -a 32 0A 109 -2,-0.3 2,-0.4 25,-0.2 27,-0.2 -0.915 25.4-176.4-102.5 127.1 76.4 29.9 22.6 7 7 A I E -a 33 0A 1 25,-2.9 27,-1.9 -2,-0.5 2,-0.4 -0.968 11.0-158.8-128.4 140.2 74.4 32.8 21.2 8 8 A Q E -a 34 0A 92 -2,-0.4 8,-1.4 25,-0.2 2,-0.4 -0.917 3.5-163.3-115.0 142.0 71.0 34.2 22.1 9 9 A G B -C 15 0B 0 25,-2.1 28,-0.5 -2,-0.4 6,-0.2 -1.000 24.1-167.2-119.1 128.0 68.7 36.4 20.0 10 10 A N > - 0 0 31 4,-1.9 3,-1.2 -2,-0.4 4,-0.1 -0.350 37.4 -91.8-114.5-175.6 66.0 38.1 22.1 11 11 A D T 3 S+ 0 0 31 1,-0.3 -1,-0.0 2,-0.1 24,-0.0 0.607 118.3 63.0 -72.5 -12.2 62.7 40.1 21.8 12 12 A Q T 3 S- 0 0 122 2,-0.1 -1,-0.3 32,-0.0 32,-0.0 0.086 118.7-104.5-100.1 20.5 64.7 43.4 21.7 13 13 A M S < S+ 0 0 44 -3,-1.2 2,-0.4 1,-0.2 -2,-0.1 0.828 76.5 134.6 70.3 31.7 66.5 42.5 18.4 14 14 A Q - 0 0 109 -4,-0.1 -4,-1.9 107,-0.1 2,-0.3 -0.950 45.9-156.4-120.8 133.8 69.8 41.8 20.1 15 15 A F B -C 9 0B 17 -2,-0.4 -6,-0.2 105,-0.3 107,-0.1 -0.730 30.3-126.0 -84.9 152.3 72.4 39.0 19.7 16 16 A N S S+ 0 0 87 -8,-1.4 2,-0.3 -2,-0.3 -7,-0.1 0.234 88.7 41.7 -90.2 17.0 74.5 38.7 22.9 17 17 A T - 0 0 40 -9,-0.2 -2,-0.1 105,-0.1 3,-0.1 -0.962 53.8-164.7-150.4 153.0 77.8 39.0 21.1 18 18 A N S S+ 0 0 122 -2,-0.3 106,-2.3 1,-0.2 2,-0.3 0.354 80.5 40.6-108.1 -5.9 79.2 41.2 18.3 19 19 A A E -d 124 0C 55 104,-0.3 2,-0.4 90,-0.1 -1,-0.2 -0.930 61.6-163.0-155.0 125.4 82.2 39.2 17.6 20 20 A I E -d 125 0C 5 104,-2.9 106,-2.4 -2,-0.3 2,-0.5 -0.917 8.7-154.3-113.7 130.7 83.0 35.5 17.3 21 21 A T E -d 126 0C 73 -2,-0.4 2,-0.6 104,-0.2 106,-0.2 -0.919 3.6-161.2-103.5 127.4 86.5 34.1 17.4 22 22 A V E -d 127 0C 0 104,-3.0 106,-2.2 -2,-0.5 2,-0.4 -0.930 19.4-134.0-107.9 112.4 87.1 30.7 15.7 23 23 A D > - 0 0 56 -2,-0.6 3,-2.5 -21,-0.6 104,-0.1 -0.507 12.2-140.2 -65.5 119.1 90.3 29.0 17.0 24 24 A K T 3 S+ 0 0 153 104,-2.6 -1,-0.2 -2,-0.4 103,-0.0 0.693 98.2 68.6 -61.4 -19.7 92.1 27.8 13.8 25 25 A S T 3 S+ 0 0 59 103,-0.3 2,-0.3 2,-0.0 -1,-0.3 0.640 79.6 98.1 -73.9 -13.9 93.1 24.6 15.5 26 26 A a < - 0 0 3 -3,-2.5 105,-0.2 1,-0.2 3,-0.1 -0.597 59.1-161.9 -68.8 131.2 89.4 23.6 15.5 27 27 A K S S+ 0 0 143 103,-2.4 72,-2.5 -2,-0.3 73,-0.6 0.873 82.2 19.6 -77.1 -36.2 88.5 21.2 12.7 28 28 A Q E S- B 0 98A 42 102,-0.5 2,-0.4 70,-0.3 104,-0.2 -0.924 71.2-153.4-129.7 152.2 84.8 22.0 13.2 29 29 A F E - B 0 97A 2 68,-2.4 68,-2.3 -2,-0.3 2,-0.4 -0.994 9.5-156.0-130.2 140.8 83.0 25.0 14.9 30 30 A T E -aB 4 96A 2 -27,-2.1 -25,-2.0 -2,-0.4 2,-0.5 -0.945 7.1-164.0-122.5 133.1 79.6 24.9 16.5 31 31 A V E -aB 5 95A 0 64,-2.5 64,-2.3 -2,-0.4 2,-0.7 -0.978 6.7-160.8-112.0 124.7 77.1 27.7 17.1 32 32 A N E -aB 6 94A 26 -27,-2.7 -25,-2.9 -2,-0.5 2,-0.4 -0.916 14.8-166.9-105.9 107.6 74.3 27.0 19.6 33 33 A L E +aB 7 93A 2 60,-2.8 60,-2.3 -2,-0.7 2,-0.3 -0.783 11.1 170.8-100.2 138.4 71.5 29.5 19.0 34 34 A S E -aB 8 92A 42 -27,-1.9 -25,-2.1 -2,-0.4 58,-0.2 -0.909 26.8-137.8-140.0 167.1 68.6 30.1 21.4 35 35 A H - 0 0 4 56,-1.2 55,-2.5 -2,-0.3 56,-0.2 -0.822 13.1-175.6-133.3 89.3 65.7 32.6 21.7 36 36 A P + 0 0 75 0, 0.0 -26,-0.2 0, 0.0 -1,-0.1 0.493 54.6 96.2 -59.0 -12.8 65.0 33.8 25.3 37 37 A G S S- 0 0 12 -28,-0.5 53,-0.2 7,-0.1 -2,-0.1 0.193 75.1-125.4 -71.4-168.0 62.0 35.9 24.3 38 38 A N S S+ 0 0 144 51,-0.1 -1,-0.1 2,-0.1 -28,-0.0 0.406 75.0 102.8-110.0 -6.9 58.2 35.5 24.3 39 39 A L S S- 0 0 61 5,-0.1 50,-2.3 1,-0.1 -2,-0.1 -0.613 70.2-121.1 -91.1 139.9 57.6 36.4 20.7 40 40 A P >> - 0 0 64 0, 0.0 4,-2.4 0, 0.0 3,-1.7 -0.254 29.7-102.5 -74.1 165.9 56.9 33.8 18.0 41 41 A K H 3> S+ 0 0 76 1,-0.3 4,-1.2 2,-0.2 46,-0.1 0.667 116.0 61.8 -68.9 -19.3 59.1 33.3 14.9 42 42 A N H 34 S+ 0 0 100 2,-0.2 -1,-0.3 1,-0.1 26,-0.1 0.654 118.3 30.2 -77.7 -15.3 56.7 35.1 12.5 43 43 A V H <4 S+ 0 0 74 -3,-1.7 -2,-0.2 0, 0.0 -1,-0.1 0.686 143.7 7.9-106.4 -37.5 57.1 38.3 14.5 44 44 A M H < S+ 0 0 22 -4,-2.4 -3,-0.2 2,-0.0 -2,-0.2 -0.145 81.3 161.1-145.1 38.2 60.6 38.1 16.0 45 45 A G < - 0 0 0 -4,-1.2 2,-0.4 -5,-0.1 43,-0.2 -0.349 17.7-164.8 -63.2 143.2 62.3 35.0 14.3 46 46 A H B +H 87 0D 1 41,-2.2 41,-2.8 -37,-0.1 2,-0.3 -0.997 13.2 174.8-130.6 142.5 66.0 34.8 14.4 47 47 A N - 0 0 0 -2,-0.4 2,-0.5 39,-0.2 39,-0.1 -0.808 28.6-127.1-125.4 174.8 68.6 32.7 12.6 48 48 A W + 0 0 0 -2,-0.3 36,-2.1 37,-0.2 2,-0.4 -0.993 33.0 177.1-124.0 118.7 72.4 32.7 12.6 49 49 A V E -EF 83 111C 0 62,-2.2 62,-1.7 -2,-0.5 2,-0.4 -0.979 12.8-157.1-129.7 135.5 73.9 33.0 9.1 50 50 A L E +EF 82 110C 0 32,-2.5 31,-2.1 -2,-0.4 32,-0.9 -0.946 25.8 139.7-120.5 132.4 77.5 33.3 8.1 51 51 A S E - F 0 109C 0 58,-2.1 58,-2.7 -2,-0.4 29,-0.1 -0.931 56.4 -76.9-151.9 170.2 79.0 34.7 4.9 52 52 A T E >> - F 0 108C 20 27,-0.4 4,-0.9 -2,-0.3 3,-0.6 -0.371 47.6-112.0 -63.3 156.8 81.9 36.9 3.8 53 53 A A G >4 S+ 0 0 46 54,-2.7 3,-0.8 1,-0.2 4,-0.5 0.898 119.5 56.9 -57.7 -39.8 81.4 40.6 4.5 54 54 A A G 34 S+ 0 0 88 53,-0.4 4,-0.3 1,-0.2 -1,-0.2 0.799 110.4 43.1 -62.3 -32.2 81.2 41.1 0.8 55 55 A D G <> S+ 0 0 56 -3,-0.6 4,-2.3 1,-0.2 -1,-0.2 0.546 87.9 92.1 -91.7 -8.7 78.3 38.6 0.4 56 56 A M H S+ 0 0 124 -4,-0.5 4,-2.6 1,-0.2 -1,-0.2 0.915 112.6 49.2 -60.2 -41.7 74.0 42.2 1.7 58 58 A G H > S+ 0 0 27 -4,-0.3 4,-2.9 2,-0.2 5,-0.2 0.901 112.3 47.9 -62.6 -41.3 73.1 39.8 -1.1 59 59 A V H X S+ 0 0 0 -4,-2.3 4,-2.1 2,-0.2 15,-0.3 0.926 112.8 48.1 -66.7 -44.2 72.3 37.0 1.3 60 60 A V H X S+ 0 0 17 -4,-2.5 4,-2.3 -5,-0.2 -2,-0.2 0.923 115.4 45.5 -62.0 -45.4 70.2 39.2 3.4 61 61 A T H X S+ 0 0 71 -4,-2.6 4,-1.0 2,-0.2 -2,-0.2 0.925 111.6 49.9 -66.6 -44.9 68.3 40.5 0.3 62 62 A b H < S+ 0 0 47 -4,-2.9 3,-0.4 1,-0.2 4,-0.3 0.895 114.2 48.9 -59.5 -37.2 67.8 37.1 -1.2 63 63 A G H >X S+ 0 0 0 -4,-2.1 3,-1.6 -5,-0.2 4,-0.9 0.899 96.8 65.8 -71.3 -42.3 66.5 36.0 2.1 64 64 A M H 3< S+ 0 0 110 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.780 112.4 36.2 -50.4 -32.8 64.0 38.9 2.7 65 65 A A T 3< S+ 0 0 90 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.375 97.6 78.8-106.6 3.7 62.0 37.7 -0.2 66 66 A S T <4 S- 0 0 13 -3,-1.6 4,-0.2 -4,-0.3 -2,-0.2 0.696 95.0-144.7 -77.6 -23.1 62.5 33.9 0.3 67 67 A G ><> - 0 0 21 -4,-0.9 5,-2.4 1,-0.1 3,-1.4 0.172 22.4 -62.6 83.8 167.1 59.8 34.2 3.0 68 68 A L G > 5S+ 0 0 58 1,-0.3 3,-2.0 3,-0.2 -1,-0.1 0.822 125.4 58.4 -56.5 -41.3 59.1 32.6 6.3 69 69 A D G 3 5S+ 0 0 144 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.647 108.6 48.0 -73.5 -8.8 58.7 29.0 5.1 70 70 A K G X 5S- 0 0 101 -3,-1.4 3,-1.6 -4,-0.2 -1,-0.3 0.094 117.9-113.8-108.5 19.8 62.2 29.2 3.7 71 71 A D T < 5 - 0 0 38 -3,-2.0 -3,-0.2 1,-0.3 42,-0.2 0.808 63.1 -72.2 51.4 35.7 63.5 30.6 7.0 72 72 A Y T 3 - 0 0 24 -2,-0.4 3,-1.2 -15,-0.3 -11,-0.1 -0.560 49.6-106.6 -69.9 122.5 67.6 31.3 -0.4 75 75 A P T 3 S- 0 0 84 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.247 93.8 -0.3 -55.0 142.8 67.7 27.5 -0.5 76 76 A D T 3 S+ 0 0 170 1,-0.2 2,-0.6 2,-0.1 -2,-0.0 0.770 84.3 173.9 50.8 35.8 71.1 25.9 -1.1 77 77 A D X - 0 0 25 -3,-1.2 3,-1.6 1,-0.1 -1,-0.2 -0.619 23.4-155.8 -78.6 113.3 72.8 29.3 -1.4 78 78 A S T 3 S+ 0 0 120 -2,-0.6 -1,-0.1 1,-0.3 -2,-0.1 0.572 87.2 68.9 -76.2 -6.8 76.5 28.7 -1.7 79 79 A R T 3 S+ 0 0 77 -24,-0.1 2,-0.8 -28,-0.1 -27,-0.4 0.657 82.4 86.6 -77.9 -19.8 77.5 32.1 -0.3 80 80 A V < - 0 0 19 -3,-1.6 -29,-0.2 1,-0.2 3,-0.1 -0.772 60.2-171.8 -84.8 110.6 76.1 30.9 3.0 81 81 A I S S- 0 0 35 -31,-2.1 2,-0.3 -2,-0.8 -1,-0.2 0.843 70.5 -18.3 -69.4 -37.4 79.0 29.2 4.7 82 82 A A E +E 50 0C 8 -32,-0.9 -32,-2.5 -3,-0.1 2,-0.3 -0.962 66.0 176.8-165.4 153.3 76.7 28.0 7.5 83 83 A H E -E 49 0C 90 -2,-0.3 -34,-0.2 -34,-0.2 2,-0.2 -0.986 20.2-137.4-156.8 154.4 73.4 28.7 9.0 84 84 A T - 0 0 1 -36,-2.1 2,-0.1 -2,-0.3 11,-0.1 -0.474 40.7 -95.1 -90.2 175.0 70.8 27.6 11.6 85 85 A K - 0 0 93 -2,-0.2 2,-0.4 9,-0.1 -37,-0.2 -0.382 48.7 -88.2 -75.8 168.1 67.1 27.5 11.0 86 86 A L - 0 0 0 -18,-0.1 2,-0.3 -39,-0.1 -39,-0.2 -0.715 52.8-169.3 -79.8 129.1 64.8 30.4 12.0 87 87 A I B -H 46 0D 0 -41,-2.8 -41,-2.2 -2,-0.4 2,-0.2 -0.901 11.9-157.4-123.7 152.0 63.7 30.1 15.6 88 88 A G > - 0 0 3 -2,-0.3 3,-2.2 1,-0.2 -53,-0.2 -0.510 51.8 -37.0-109.9-176.8 61.1 31.7 17.8 89 89 A S T 3 S+ 0 0 44 -50,-2.3 -1,-0.2 1,-0.3 -48,-0.1 -0.115 127.3 7.9 -41.7 126.6 60.7 32.1 21.6 90 90 A G T 3 S+ 0 0 72 -55,-2.5 -1,-0.3 1,-0.3 2,-0.2 0.433 104.8 111.2 81.4 -1.4 61.7 29.1 23.5 91 91 A E < - 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