==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ELECTRON TRANSPORT 30-AUG-04 1XB8 . COMPND 2 MOLECULE: AZURIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR A.TIGERSTROM,F.SCHWARZ,G.KARLSSON,M.OKVIST,C.ALVAREZ-RUA,D.M . 253 2 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12910.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 159 62.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 22 8.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 50 19.8 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 . 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 . 19 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 10.3 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 1 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 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 1 2 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 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 2 A E 0 0 83 0, 0.0 21,-0.5 0, 0.0 24,-0.1 0.000 360.0 360.0 360.0 -98.1 15.1 5.9 6.7 2 3 A a + 0 0 17 19,-0.1 27,-1.7 22,-0.1 2,-0.3 -0.219 360.0 54.0-112.5 40.7 17.8 6.4 4.1 3 4 A S E -a 29 0A 47 25,-0.2 2,-0.3 92,-0.0 27,-0.2 -0.979 59.8-157.3-163.7 161.8 20.6 6.3 6.7 4 5 A V E -a 30 0A 37 25,-2.0 27,-2.7 -2,-0.3 2,-0.5 -0.988 14.2-140.5-145.9 140.8 22.0 4.3 9.5 5 6 A D E -a 31 0A 92 -2,-0.3 2,-0.4 25,-0.2 27,-0.2 -0.913 26.3-175.4-103.4 129.4 24.1 5.3 12.5 6 7 A I E -a 32 0A 0 25,-2.6 27,-1.9 -2,-0.5 2,-0.4 -0.983 11.8-157.2-130.7 138.5 26.8 2.7 13.3 7 8 A Q E -a 33 0A 91 -2,-0.4 8,-1.5 25,-0.2 2,-0.5 -0.905 2.3-160.0-111.0 139.1 29.3 2.5 16.2 8 9 A G B -C 14 0B 0 25,-2.0 6,-0.2 -2,-0.4 37,-0.1 -0.997 23.2-161.7-118.6 125.5 32.5 0.6 16.1 9 10 A N > - 0 0 45 4,-2.2 3,-0.8 -2,-0.5 4,-0.2 -0.146 34.2 -92.2-103.5-173.6 33.8 0.0 19.7 10 11 A D T 3 S+ 0 0 27 1,-0.2 26,-0.1 2,-0.1 -1,-0.0 0.516 117.7 65.6 -77.4 -8.1 37.1 -0.9 21.4 11 12 A Q T 3 S- 0 0 129 2,-0.2 -1,-0.2 32,-0.0 25,-0.0 0.007 118.8-103.9-100.2 29.4 36.2 -4.6 21.3 12 13 A M S < S+ 0 0 62 -3,-0.8 2,-0.4 1,-0.2 -2,-0.1 0.927 78.3 133.5 48.9 54.5 36.4 -4.8 17.4 13 14 A Q - 0 0 95 -4,-0.2 -4,-2.2 107,-0.1 2,-0.3 -0.998 49.9-149.3-136.8 135.2 32.6 -4.8 17.0 14 15 A F B -C 8 0B 14 105,-0.4 -6,-0.2 -2,-0.4 107,-0.1 -0.747 25.4-129.7 -87.9 151.4 30.1 -3.0 14.8 15 16 A N S S+ 0 0 92 -8,-1.5 2,-0.3 -2,-0.3 -7,-0.1 0.226 89.7 47.7 -92.3 14.5 26.6 -2.5 16.5 16 17 A T - 0 0 39 -9,-0.2 -2,-0.1 105,-0.1 3,-0.1 -0.976 52.4-171.8-144.2 158.9 24.9 -3.9 13.5 17 18 A N S S+ 0 0 121 -2,-0.3 106,-2.0 1,-0.3 2,-0.3 0.324 77.2 37.5-116.0 -8.4 25.3 -6.9 11.3 18 19 A A E -d 123 0C 56 104,-0.3 2,-0.4 90,-0.1 -1,-0.3 -0.910 58.4-165.7-160.7 117.7 22.9 -6.1 8.5 19 20 A I E -d 124 0C 8 104,-3.3 106,-2.4 -2,-0.3 2,-0.5 -0.938 7.6-157.5-109.9 133.6 21.8 -3.0 6.7 20 21 A T E -d 125 0C 87 -2,-0.4 2,-0.5 104,-0.2 106,-0.2 -0.957 4.6-157.7-105.6 127.1 18.7 -2.7 4.6 21 22 A V E -d 126 0C 0 104,-2.6 106,-2.4 -2,-0.5 2,-0.2 -0.919 21.7-127.6-102.1 123.3 18.6 0.1 1.9 22 23 A D > - 0 0 76 -2,-0.5 3,-2.2 -21,-0.5 104,-0.0 -0.499 11.2-128.9 -74.8 135.4 15.0 0.9 0.9 23 24 A K T 3 S+ 0 0 108 104,-1.3 -1,-0.1 1,-0.3 103,-0.0 0.750 107.2 63.8 -49.2 -29.1 14.4 0.9 -2.8 24 25 A S T 3 S+ 0 0 90 2,-0.0 2,-0.4 0, 0.0 -1,-0.3 0.667 80.1 101.1 -75.4 -15.5 12.9 4.4 -2.4 25 26 A a < - 0 0 5 -3,-2.2 3,-0.1 1,-0.2 -4,-0.0 -0.569 47.8-174.3 -75.0 128.5 16.2 5.9 -1.4 26 27 A K S S+ 0 0 172 -2,-0.4 72,-2.5 1,-0.2 73,-0.5 0.812 81.7 20.9 -84.4 -40.3 18.1 7.8 -4.1 27 28 A Q E S- B 0 97A 100 70,-0.3 2,-0.4 71,-0.1 70,-0.2 -0.902 72.0-156.8-114.3 160.4 21.1 8.2 -1.7 28 29 A F E - B 0 96A 4 68,-3.1 68,-2.4 -2,-0.3 2,-0.4 -1.000 8.9-159.6-134.5 138.3 22.0 6.2 1.5 29 30 A T E -aB 3 95A 31 -27,-1.7 -25,-2.0 -2,-0.4 2,-0.5 -0.965 10.7-159.9-124.9 140.6 24.2 7.4 4.3 30 31 A V E -aB 4 94A 0 64,-2.5 64,-2.1 -2,-0.4 2,-0.7 -0.956 8.1-159.2-110.4 123.1 26.2 5.8 7.0 31 32 A N E -aB 5 93A 48 -27,-2.7 -25,-2.6 -2,-0.5 2,-0.4 -0.919 17.6-165.4-103.2 104.8 27.0 7.9 10.1 32 33 A L E +aB 6 92A 2 60,-2.9 60,-2.6 -2,-0.7 2,-0.3 -0.778 13.3 168.5 -98.8 136.2 30.0 6.2 11.8 33 34 A S E -aB 7 91A 38 -27,-1.9 -25,-2.0 -2,-0.4 58,-0.2 -0.880 25.8-139.1-138.1 169.5 31.2 6.9 15.3 34 35 A H - 0 0 3 56,-1.1 55,-2.5 -2,-0.3 56,-0.3 -0.777 16.2-171.4-138.6 84.4 33.7 5.3 17.7 35 36 A P + 0 0 48 0, 0.0 3,-0.2 0, 0.0 2,-0.1 -0.105 52.2 52.8 -62.9 175.8 32.7 5.1 21.3 36 37 A G S S- 0 0 42 1,-0.1 -2,-0.1 -27,-0.1 53,-0.1 -0.462 92.1 -76.5 88.7-163.8 35.4 3.9 23.7 37 38 A N S S+ 0 0 141 -2,-0.1 -1,-0.1 51,-0.1 -28,-0.0 0.564 78.7 105.0-122.2 -12.5 39.0 5.0 24.4 38 39 A L - 0 0 60 -3,-0.2 50,-2.2 1,-0.1 5,-0.1 -0.591 60.4-122.9 -98.7 136.5 41.5 3.9 21.7 39 40 A P >> - 0 0 65 0, 0.0 4,-1.9 0, 0.0 3,-1.3 -0.108 31.5-102.4 -70.4 168.5 43.1 6.0 19.0 40 41 A K H 3> S+ 0 0 86 1,-0.3 4,-1.0 2,-0.2 46,-0.1 0.784 115.8 61.0 -68.8 -30.6 42.9 5.2 15.3 41 42 A N H 34 S+ 0 0 93 1,-0.2 -1,-0.3 2,-0.2 26,-0.1 0.731 118.2 30.3 -66.4 -20.1 46.4 3.7 14.9 42 43 A V H <4 S+ 0 0 82 -3,-1.3 -2,-0.2 1,-0.0 -1,-0.2 0.678 142.9 10.0-106.8 -26.6 45.5 0.9 17.4 43 44 A M H < S+ 0 0 15 -4,-1.9 -2,-0.2 -5,-0.1 -3,-0.1 -0.304 81.9 166.2-153.3 46.7 41.7 0.4 16.9 44 45 A G < - 0 0 0 -4,-1.0 2,-0.4 43,-0.1 43,-0.2 -0.424 15.6-162.5 -71.9 147.3 40.8 2.4 13.8 45 46 A H B +H 86 0D 0 41,-2.3 41,-3.7 -37,-0.1 2,-0.3 -0.998 15.4 168.1-131.8 136.5 37.5 1.8 12.2 46 47 A N - 0 0 0 -2,-0.4 2,-0.5 39,-0.3 39,-0.1 -0.830 30.3-131.0-126.0 168.8 36.2 2.6 8.8 47 48 A W + 0 0 0 -2,-0.3 36,-2.1 37,-0.2 2,-0.4 -0.996 31.9 177.4-124.2 114.9 33.0 1.5 7.1 48 49 A V E -EF 82 110C 0 62,-2.1 62,-2.2 -2,-0.5 2,-0.4 -0.971 14.0-152.9-127.7 138.4 33.7 0.2 3.6 49 50 A L E +EF 81 109C 0 32,-2.4 31,-2.1 -2,-0.4 32,-0.9 -0.964 28.8 135.2-117.2 128.8 31.3 -1.3 1.2 50 51 A S E - F 0 108C 0 58,-2.4 58,-3.0 -2,-0.4 29,-0.1 -0.918 57.4 -71.7-149.8 178.6 31.9 -3.8 -1.6 51 52 A T > - 0 0 34 27,-0.4 4,-1.1 -2,-0.3 3,-0.4 -0.397 48.8-112.4 -68.6 156.6 30.6 -7.0 -3.1 52 53 A A T >4 S+ 0 0 49 1,-0.2 3,-0.5 2,-0.2 4,-0.5 0.897 118.3 54.4 -60.6 -38.6 31.1 -10.1 -0.9 53 54 A A T 34 S+ 0 0 90 1,-0.2 4,-0.4 2,-0.1 -1,-0.2 0.817 109.7 48.1 -63.5 -33.8 33.5 -11.5 -3.5 54 55 A D T 3> S+ 0 0 52 -3,-0.4 4,-2.7 1,-0.2 5,-0.2 0.654 86.3 90.5 -84.6 -15.5 35.6 -8.3 -3.4 55 56 A M H S+ 0 0 115 -4,-0.5 4,-3.0 -3,-0.2 -1,-0.2 0.898 114.2 48.2 -59.8 -44.9 39.0 -10.0 0.9 57 58 A G H > S+ 0 0 24 -4,-0.4 4,-2.6 2,-0.2 5,-0.2 0.884 111.5 51.0 -66.3 -38.5 40.9 -8.3 -2.0 58 59 A V H X S+ 0 0 0 -4,-2.7 4,-2.3 2,-0.2 15,-0.3 0.942 112.3 47.3 -58.8 -46.5 39.8 -4.9 -0.7 59 60 A V H X S+ 0 0 21 -4,-2.8 4,-1.9 -5,-0.2 -2,-0.2 0.947 112.7 47.5 -61.8 -48.8 41.1 -5.9 2.8 60 61 A T H X S+ 0 0 74 -4,-3.0 4,-1.8 2,-0.2 -1,-0.2 0.914 111.5 50.5 -61.8 -42.7 44.4 -7.2 1.5 61 62 A b H X S+ 0 0 39 -4,-2.6 4,-1.5 1,-0.2 -1,-0.2 0.940 108.4 53.4 -62.4 -43.5 45.1 -4.2 -0.7 62 63 A G H X S+ 0 0 0 -4,-2.3 4,-2.0 9,-0.2 10,-0.3 0.889 104.4 55.6 -56.7 -39.2 44.3 -1.9 2.3 63 64 A M H < S+ 0 0 125 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.902 107.2 49.2 -62.0 -42.2 46.9 -3.8 4.3 64 65 A A H < S+ 0 0 88 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.772 110.8 51.7 -62.5 -31.4 49.5 -3.1 1.6 65 66 A S H < S- 0 0 29 -4,-1.5 4,-0.4 -3,-0.3 -2,-0.2 0.758 97.6-163.1 -81.6 -33.5 48.5 0.7 1.7 66 67 A G ><> - 0 0 19 -4,-2.0 5,-2.5 1,-0.2 3,-0.9 0.031 35.6 -44.4 85.9-177.9 48.9 1.1 5.4 67 68 A L G > 5S+ 0 0 57 1,-0.2 3,-2.0 3,-0.2 -1,-0.2 0.827 125.8 61.4 -60.8 -38.5 47.7 3.5 8.0 68 69 A D G 3 5S+ 0 0 158 1,-0.3 -1,-0.2 -3,-0.2 -2,-0.2 0.782 109.6 43.4 -71.1 -21.1 48.6 6.7 6.1 69 70 A K G X 5S- 0 0 116 -3,-0.9 3,-0.9 -4,-0.4 -1,-0.3 0.183 120.3-109.1 -99.2 14.4 46.1 5.7 3.4 70 71 A D T < 5 - 0 0 41 -3,-2.0 -3,-0.2 1,-0.2 42,-0.2 0.827 65.1 -69.9 62.8 33.2 43.5 4.6 6.0 71 72 A Y T 3 - 0 0 24 -2,-0.3 3,-1.7 -15,-0.3 -11,-0.1 -0.612 42.0-109.1 -74.7 127.9 44.1 1.3 -1.8 74 75 A P T 3 S+ 0 0 75 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.276 99.5 10.6 -56.5 143.3 43.6 4.6 -3.4 75 76 A D T 3 S+ 0 0 162 1,-0.2 2,-0.5 2,-0.1 -2,-0.0 0.641 81.2 173.5 66.9 19.4 41.2 4.5 -6.4 76 77 A D X - 0 0 23 -3,-1.7 3,-1.6 1,-0.2 -1,-0.2 -0.454 21.7-157.9 -66.5 112.0 40.1 0.9 -5.6 77 78 A S T 3 S+ 0 0 120 -2,-0.5 -1,-0.2 1,-0.3 -2,-0.1 0.560 86.4 65.8 -68.6 -12.1 37.3 0.4 -8.1 78 79 A R T 3 S+ 0 0 69 -24,-0.1 2,-0.9 -28,-0.1 -27,-0.4 0.518 79.9 91.5 -87.0 -10.0 35.8 -2.4 -5.9 79 80 A V < - 0 0 22 -3,-1.6 -29,-0.2 1,-0.2 3,-0.1 -0.797 53.0-176.3 -92.1 109.6 35.0 -0.0 -3.1 80 81 A I S S- 0 0 43 -31,-2.1 2,-0.3 -2,-0.9 -1,-0.2 0.880 71.1 -15.7 -69.9 -39.4 31.4 1.2 -3.7 81 82 A A E +E 49 0C 8 -32,-0.9 -32,-2.4 15,-0.1 2,-0.3 -0.969 66.0 179.6-161.5 153.2 31.6 3.6 -0.7 82 83 A H E -E 48 0C 95 -2,-0.3 -34,-0.2 -34,-0.2 2,-0.2 -0.981 19.5-141.0-161.7 143.6 33.8 4.3 2.3 83 84 A T - 0 0 2 -36,-2.1 2,-0.1 -2,-0.3 11,-0.1 -0.463 42.4 -94.1 -82.6 173.1 34.2 6.5 5.3 84 85 A K - 0 0 104 -2,-0.2 2,-0.5 -38,-0.1 -37,-0.2 -0.394 49.4 -88.0 -75.3 165.1 37.6 7.6 6.5 85 86 A L - 0 0 1 -39,-0.1 2,-0.3 -2,-0.1 -39,-0.3 -0.679 53.2-169.6 -75.5 124.4 39.4 5.7 9.2 86 87 A I B -H 45 0D 0 -41,-3.7 -41,-2.3 -2,-0.5 2,-0.2 -0.837 13.8-158.2-122.2 157.0 38.4 7.0 12.7 87 88 A G > - 0 0 1 -2,-0.3 3,-2.0 1,-0.2 -53,-0.2 -0.604 52.9 -40.4-118.7-177.0 39.5 6.5 16.3 88 89 A S T 3 S+ 0 0 38 -50,-2.2 -1,-0.2 1,-0.2 -48,-0.1 -0.081 126.2 11.0 -53.1 139.4 37.8 7.1 19.6 89 90 A G T 3 S+ 0 0 77 -55,-2.5 -1,-0.2 1,-0.3 2,-0.2 0.415 104.6 112.0 74.0 -0.7 35.5 10.1 19.9 90 91 A E < - 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