==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ELECTRON TRANSPORT 15-SEP-06 2IDF . COMPND 2 MOLECULE: AZURIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR O.EINSLE,T.E.DE JONGH,M.HOFFMANN,D.CAVAZZINI,G.L.ROSSI, . 256 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12291.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 166 64.8 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 . 20 7.8 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 . 25 9.8 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 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 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 91 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 156.5 17.6 -16.1 46.6 2 2 A E - 0 0 154 1,-0.1 21,-0.4 24,-0.1 24,-0.1 -0.500 360.0-166.7 -77.4 146.1 19.9 -14.0 44.4 3 3 A a + 0 0 35 -2,-0.2 27,-2.4 19,-0.1 2,-0.3 -0.106 61.8 61.5-126.3 35.2 20.6 -10.4 45.5 4 4 A S E -a 30 0A 51 25,-0.2 2,-0.3 92,-0.1 27,-0.2 -0.978 54.4-165.6-152.8 160.4 22.1 -9.0 42.3 5 5 A V E -a 31 0A 41 25,-1.7 27,-2.7 -2,-0.3 2,-0.5 -0.990 17.3-134.2-151.0 142.8 21.2 -8.3 38.7 6 6 A D E -a 32 0A 107 -2,-0.3 2,-0.4 25,-0.2 27,-0.2 -0.893 26.9-173.2-102.5 126.3 23.2 -7.4 35.6 7 7 A I E -a 33 0A 0 25,-3.0 27,-1.9 -2,-0.5 2,-0.4 -0.932 8.7-156.2-122.9 144.1 21.7 -4.7 33.4 8 8 A Q E -a 34 0A 88 -2,-0.4 8,-1.2 25,-0.2 2,-0.5 -0.942 5.6-166.6-121.6 140.3 22.7 -3.3 30.0 9 9 A G B -C 15 0B 0 25,-1.9 28,-0.5 -2,-0.4 6,-0.2 -0.994 21.8-172.1-122.2 121.1 22.1 0.1 28.4 10 10 A N > - 0 0 34 4,-1.6 3,-0.9 -2,-0.5 4,-0.2 -0.242 40.8 -89.4-104.4-167.4 22.8 0.2 24.7 11 11 A D T 3 S+ 0 0 21 1,-0.2 -1,-0.0 2,-0.1 24,-0.0 0.691 118.6 67.4 -76.2 -19.9 23.0 2.7 21.8 12 12 A Q T 3 S- 0 0 98 2,-0.1 -1,-0.2 232,-0.1 236,-0.0 0.253 118.0-110.7 -83.7 12.5 19.3 2.3 21.1 13 13 A M S < S+ 0 0 3 -3,-0.9 2,-0.3 1,-0.2 -2,-0.1 0.949 74.3 126.4 60.6 55.1 18.7 4.0 24.4 14 14 A Q - 0 0 93 -4,-0.2 -4,-1.6 107,-0.1 2,-0.3 -0.998 54.6-136.0-150.0 145.8 17.3 0.9 26.2 15 15 A F B -C 9 0B 23 -2,-0.3 -6,-0.2 105,-0.2 107,-0.1 -0.676 25.9-128.2 -91.2 148.6 17.7 -1.3 29.3 16 16 A N S S+ 0 0 93 -8,-1.2 2,-0.3 -2,-0.3 -7,-0.1 0.207 94.2 42.2 -84.0 20.5 17.6 -5.1 28.9 17 17 A T - 0 0 39 -9,-0.2 -2,-0.1 105,-0.1 105,-0.1 -0.969 52.4-170.9-161.0 146.3 15.0 -5.1 31.7 18 18 A N S S+ 0 0 119 -2,-0.3 106,-2.0 1,-0.2 2,-0.3 0.280 77.4 42.1-123.1 6.2 11.9 -3.1 32.7 19 19 A A E -d 124 0C 46 104,-0.3 2,-0.4 90,-0.1 -1,-0.2 -0.964 58.1-169.6-157.1 136.7 11.2 -4.6 36.1 20 20 A I E -d 125 0C 9 104,-3.0 106,-2.2 -2,-0.3 2,-0.5 -0.970 7.0-158.1-128.1 142.4 13.3 -5.8 39.0 21 21 A T E -d 126 0C 94 -2,-0.4 2,-0.7 104,-0.2 106,-0.2 -0.986 4.7-157.6-122.8 123.9 12.3 -7.8 42.1 22 22 A V E -d 127 0C 0 104,-3.6 106,-1.2 -2,-0.5 2,-0.1 -0.887 22.1-130.4-102.5 109.2 14.3 -7.6 45.3 23 23 A D > - 0 0 62 -2,-0.7 3,-2.6 -21,-0.4 104,-0.1 -0.388 12.1-131.8 -61.2 129.0 13.7 -10.7 47.4 24 24 A K T 3 S+ 0 0 102 104,-3.4 -1,-0.2 1,-0.3 103,-0.0 0.639 104.0 68.5 -54.8 -19.5 12.9 -9.6 51.0 25 25 A S T 3 S+ 0 0 79 103,-0.2 -1,-0.3 2,-0.0 2,-0.2 0.527 80.5 101.4 -80.3 -5.5 15.4 -12.2 52.3 26 26 A a < - 0 0 5 -3,-2.6 3,-0.1 1,-0.1 -24,-0.1 -0.569 51.0-171.6 -79.5 142.6 18.2 -10.0 50.8 27 27 A K S S+ 0 0 174 1,-0.4 72,-2.0 -2,-0.2 73,-0.6 0.712 79.2 15.5-100.8 -30.9 20.1 -7.7 53.1 28 28 A Q E S- B 0 98A 107 70,-0.3 2,-0.4 71,-0.2 -1,-0.4 -0.933 70.8-151.6-137.5 156.1 21.9 -5.9 50.4 29 29 A F E - B 0 97A 6 68,-2.4 68,-2.1 -2,-0.3 2,-0.4 -0.999 7.6-158.0-136.3 134.7 21.2 -5.7 46.6 30 30 A T E -aB 4 96A 20 -27,-2.4 -25,-1.7 -2,-0.4 2,-0.5 -0.903 4.2-164.3-117.2 141.1 23.7 -5.2 43.8 31 31 A V E -aB 5 95A 0 64,-2.8 64,-1.8 -2,-0.4 2,-0.7 -0.985 6.3-158.1-124.1 123.6 23.2 -3.9 40.3 32 32 A N E -aB 6 94A 47 -27,-2.7 -25,-3.0 -2,-0.5 2,-0.4 -0.880 12.3-165.2-104.7 108.4 25.9 -4.3 37.6 33 33 A L E +aB 7 93A 2 60,-3.2 60,-2.6 -2,-0.7 2,-0.3 -0.771 9.8 176.5 -95.7 135.5 25.5 -1.8 34.8 34 34 A S E -aB 8 92A 37 -27,-1.9 -25,-1.9 -2,-0.4 58,-0.2 -0.996 24.6-141.8-139.3 144.2 27.4 -2.3 31.5 35 35 A H + 0 0 5 56,-2.6 55,-2.7 -2,-0.3 56,-0.2 -0.801 18.3 175.8-110.0 91.7 27.4 -0.3 28.2 36 36 A P + 0 0 68 0, 0.0 -26,-0.1 0, 0.0 -1,-0.1 0.278 54.3 95.3 -76.5 11.0 27.5 -2.6 25.2 37 37 A G S S- 0 0 7 -28,-0.5 53,-0.5 2,-0.1 -2,-0.1 -0.127 74.0-132.1 -89.4-168.8 27.2 0.3 22.7 38 38 A N S S+ 0 0 138 51,-0.2 51,-0.1 2,-0.1 -1,-0.1 0.399 70.9 104.2-123.8 -5.5 29.9 2.2 20.9 39 39 A L S S- 0 0 32 5,-0.1 50,-1.3 1,-0.1 -2,-0.1 -0.542 72.7-110.6 -82.3 144.5 28.7 5.8 21.6 40 40 A P >> - 0 0 63 0, 0.0 4,-2.5 0, 0.0 3,-2.5 -0.358 26.2-107.1 -75.0 154.0 30.5 7.9 24.3 41 41 A K H 3> S+ 0 0 75 1,-0.3 4,-1.7 2,-0.2 46,-0.1 0.826 115.7 64.2 -42.6 -45.1 29.0 9.0 27.6 42 42 A C H 34 S+ 0 0 59 1,-0.2 -1,-0.3 2,-0.2 26,-0.1 0.659 119.0 22.3 -58.9 -19.5 28.5 12.6 26.4 43 43 A V H <4 S+ 0 0 19 -3,-2.5 -2,-0.2 130,-0.0 -1,-0.2 0.610 142.1 17.9-121.9 -24.5 26.0 11.4 23.8 44 44 A M H < S+ 0 0 0 -4,-2.5 2,-0.2 2,-0.0 -3,-0.2 -0.101 79.6 157.6-142.7 38.0 24.6 8.1 25.0 45 45 A G < - 0 0 0 -4,-1.7 2,-0.4 -5,-0.2 43,-0.2 -0.466 19.3-167.1 -71.1 133.9 25.6 8.0 28.7 46 46 A H B +H 87 0D 0 41,-1.9 41,-2.5 -2,-0.2 2,-0.3 -0.965 11.8 173.5-124.9 140.2 23.5 5.7 31.0 47 47 A N - 0 0 0 -2,-0.4 2,-0.6 39,-0.2 67,-0.2 -0.876 29.6-126.1-133.9 164.3 23.3 5.5 34.7 48 48 A W + 0 0 0 -2,-0.3 36,-1.7 37,-0.3 2,-0.4 -0.963 32.2 179.4-117.5 112.6 20.9 3.4 36.9 49 49 A V E -EF 83 111C 0 62,-2.4 62,-1.8 -2,-0.6 2,-0.4 -0.944 11.3-157.9-119.1 135.9 19.1 5.5 39.5 50 50 A L E +EF 82 110C 0 32,-2.8 31,-2.4 -2,-0.4 32,-1.0 -0.939 27.0 136.6-117.2 131.7 16.5 4.3 42.0 51 51 A S E - F 0 109C 0 58,-2.0 58,-2.9 -2,-0.4 29,-0.1 -0.913 58.3 -73.9-154.1 175.5 13.8 6.4 43.8 52 52 A T E > - F 0 108C 22 27,-0.4 4,-1.3 -2,-0.3 3,-0.4 -0.395 49.8-109.3 -71.5 160.2 10.2 6.0 44.7 53 53 A A T 4 S+ 0 0 33 54,-2.8 4,-0.5 1,-0.2 3,-0.4 0.900 119.1 54.6 -57.3 -41.2 7.8 6.3 41.7 54 54 A A T 4 S+ 0 0 92 53,-0.3 4,-0.4 1,-0.2 -1,-0.2 0.807 108.9 46.8 -63.8 -33.1 6.6 9.7 43.0 55 55 A D T > S+ 0 0 57 -3,-0.4 4,-2.4 1,-0.2 5,-0.2 0.688 88.1 89.6 -83.6 -19.9 10.1 11.2 43.2 56 56 A M H X S+ 0 0 33 -4,-1.3 4,-2.7 -3,-0.4 5,-0.2 0.874 85.4 48.4 -45.0 -55.7 11.2 10.0 39.7 57 57 A Q H > S+ 0 0 125 -4,-0.5 4,-2.8 1,-0.2 -1,-0.2 0.928 112.6 49.6 -54.9 -47.0 10.1 13.1 37.8 58 58 A G H > S+ 0 0 22 -4,-0.4 4,-2.4 1,-0.2 5,-0.3 0.928 112.5 46.9 -57.3 -47.8 11.7 15.4 40.2 59 59 A V H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 15,-0.3 0.898 113.4 48.9 -61.4 -42.6 15.0 13.5 40.1 60 60 A V H X S+ 0 0 4 -4,-2.7 4,-2.5 -5,-0.2 5,-0.2 0.924 112.3 47.4 -64.8 -46.2 15.0 13.4 36.3 61 61 A T H X S+ 0 0 72 -4,-2.8 4,-1.4 -5,-0.2 -2,-0.2 0.955 117.8 40.1 -61.9 -52.0 14.3 17.1 35.9 62 62 A D H X S+ 0 0 48 -4,-2.4 4,-0.7 -5,-0.2 -1,-0.2 0.833 115.4 54.1 -67.5 -31.9 16.9 18.3 38.3 63 63 A G H >X S+ 0 0 0 -4,-2.1 3,-1.0 -5,-0.3 4,-0.5 0.940 106.3 49.0 -68.1 -47.0 19.4 15.7 37.1 64 64 A E H >< S+ 0 0 25 -4,-2.5 3,-0.6 1,-0.3 -1,-0.2 0.832 110.9 52.7 -61.9 -31.8 19.2 16.6 33.5 65 65 A A H 3< S+ 0 0 87 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.642 96.0 69.7 -78.1 -15.8 19.7 20.2 34.5 66 66 A S H << S- 0 0 29 -3,-1.0 4,-0.2 -4,-0.7 -1,-0.2 0.653 98.6-134.3 -78.2 -16.4 22.8 19.4 36.5 67 67 A G X<> - 0 0 21 -3,-0.6 5,-2.3 -4,-0.5 3,-0.7 -0.049 25.8 -67.7 89.2 169.2 25.0 18.6 33.4 68 68 A L G > 5S+ 0 0 59 1,-0.2 3,-2.0 3,-0.2 -1,-0.1 0.829 124.1 63.3 -67.3 -36.0 27.4 15.8 32.4 69 69 A D G 3 5S+ 0 0 123 1,-0.3 -1,-0.2 2,-0.1 -2,-0.1 0.756 106.4 45.8 -63.0 -23.7 30.1 16.8 34.9 70 70 A K G X 5S- 0 0 104 -3,-0.7 3,-0.9 -4,-0.2 -1,-0.3 0.184 117.0-113.3-101.9 14.1 27.6 15.9 37.7 71 71 A D T < 5 - 0 0 42 -3,-2.0 -3,-0.2 1,-0.2 42,-0.2 0.751 66.5 -71.3 58.3 23.5 26.6 12.6 36.0 72 72 A Y T 3 - 0 0 82 -2,-0.4 3,-0.9 -15,-0.3 -11,-0.1 -0.365 48.2-102.3 -55.2 129.1 21.5 17.2 41.4 75 75 A P T 3 S+ 0 0 68 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.229 100.7 10.2 -57.0 145.3 24.2 17.1 44.1 76 76 A D T 3 S+ 0 0 166 1,-0.2 2,-0.9 -3,-0.1 -2,-0.1 0.848 80.2 172.4 54.0 40.5 23.0 15.8 47.5 77 77 A D X - 0 0 18 -3,-0.9 3,-1.3 1,-0.2 -1,-0.2 -0.712 18.3-164.9 -82.4 108.3 19.6 14.7 46.1 78 78 A S T 3 S+ 0 0 119 -2,-0.9 -1,-0.2 1,-0.2 -2,-0.1 0.547 80.0 72.1 -72.0 -7.1 18.0 12.8 49.0 79 79 A R T 3 S+ 0 0 52 -24,-0.1 2,-0.8 -28,-0.1 -27,-0.4 0.688 75.7 91.6 -80.8 -18.4 15.4 11.3 46.8 80 80 A V < - 0 0 22 -3,-1.3 -29,-0.2 1,-0.2 3,-0.1 -0.693 53.1-175.8 -81.8 108.5 18.0 9.0 45.2 81 81 A I S S- 0 0 37 -31,-2.4 2,-0.3 -2,-0.8 -1,-0.2 0.888 70.3 -20.6 -70.5 -39.7 18.0 5.8 47.2 82 82 A A E +E 50 0C 9 -32,-1.0 -32,-2.8 -3,-0.1 -1,-0.3 -0.969 66.2 170.5-162.3 164.0 20.9 4.3 45.1 83 83 A H E -E 49 0C 84 -2,-0.3 -34,-0.2 -34,-0.2 2,-0.1 -0.935 24.4-129.4-176.1 153.7 22.6 4.8 41.8 84 84 A T - 0 0 2 -36,-1.7 2,-0.1 -2,-0.3 11,-0.1 -0.382 43.9 -88.5 -97.9-178.3 25.6 3.9 39.7 85 85 A K - 0 0 112 -2,-0.1 2,-0.5 -38,-0.1 -37,-0.3 -0.380 48.7 -91.8 -84.5 170.4 27.8 6.4 37.8 86 86 A L - 0 0 4 -39,-0.1 2,-0.4 -18,-0.1 -39,-0.2 -0.738 52.0-165.0 -83.7 128.5 27.1 7.6 34.3 87 87 A I B -H 46 0D 2 -41,-2.5 -41,-1.9 -2,-0.5 2,-0.1 -0.915 10.7-155.3-121.3 147.3 28.9 5.2 31.9 88 88 A G > - 0 0 2 -2,-0.4 3,-1.7 1,-0.2 -53,-0.2 -0.229 51.8 -38.8-100.4-166.4 29.8 5.4 28.2 89 89 A S T 3 S+ 0 0 42 -50,-1.3 -1,-0.2 1,-0.3 -51,-0.2 -0.239 127.3 8.5 -57.8 140.5 30.5 2.8 25.6 90 90 A G T 3 S+ 0 0 71 -55,-2.7 -1,-0.3 -53,-0.5 2,-0.2 0.471 104.7 117.0 68.4 1.6 32.5 -0.2 26.9 91 91 A E < - 0 0 87 -3,-1.7 -56,-2.6 -56,-0.2 2,-0.3 -0.536 42.0-169.8 -98.9 167.1 32.3 0.9 30.5 92 92 A K E -B 34 0A 170 -58,-0.2 2,-0.3 -2,-0.2 -58,-0.2 -0.985 5.4-179.4-151.7 155.9 30.7 -0.7 33.5 93 93 A D E -B 33 0A 38 -60,-2.6 -60,-3.2 -2,-0.3 2,-0.3 -0.973 10.5-150.9-159.6 146.2 29.8 0.2 37.1 94 94 A S E -B 32 0A 61 -2,-0.3 2,-0.4 -62,-0.2 -62,-0.2 -0.902 5.2-168.7-123.6 149.8 28.2 -1.5 40.1 95 95 A V E -B 31 0A 21 -64,-1.8 -64,-2.8 -2,-0.3 2,-0.4 -0.990 1.2-169.5-135.1 142.6 26.2 -0.3 43.0 96 96 A T E +B 30 0A 70 -2,-0.4 2,-0.3 -66,-0.2 -66,-0.2 -0.997 13.0 175.1-132.0 133.3 25.2 -2.2 46.2 97 97 A F E -B 29 0A 10 -68,-2.1 -68,-2.4 -2,-0.4 2,-0.4 -0.930 37.1 -91.9-138.1 162.6 22.7 -0.8 48.7 98 98 A D E > -B 28 0A 87 -2,-0.3 3,-2.3 -70,-0.2 -70,-0.3 -0.628 22.7-146.4 -78.7 124.9 21.0 -1.9 51.9 99 99 A V G > S+ 0 0 8 -72,-2.0 3,-2.0 -2,-0.4 -71,-0.2 0.698 94.5 77.3 -62.5 -17.4 17.7 -3.6 51.3 100 100 A S G 3 S+ 0 0 105 -73,-0.6 -1,-0.3 1,-0.3 -72,-0.1 0.663 80.0 70.8 -67.0 -13.0 16.6 -2.0 54.6 101 101 A K G < S+ 0 0 120 -3,-2.3 2,-0.3 2,-0.0 -1,-0.3 0.536 92.7 72.2 -79.2 -4.5 16.2 1.2 52.6 102 102 A L < - 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