==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ELECTRON TRANSPORT 30-AUG-01 1JVL . COMPND 2 MOLECULE: AZURIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR I.M.C.VAN AMSTERDAM,M.UBBINK,O.EINSLE,A.MESSERSCHMIDT, . 256 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12435.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 172 67.2 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 . 24 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 11.7 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 0 0 0 2 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 95 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 157.1 18.1 -15.9 46.9 2 2 A E - 0 0 174 1,-0.1 21,-0.4 24,-0.1 24,-0.1 -0.379 360.0-162.2 -69.4 150.8 20.5 -13.9 44.6 3 3 A a + 0 0 41 19,-0.1 27,-2.5 -2,-0.1 2,-0.3 -0.147 60.5 64.7-129.2 39.2 21.0 -10.3 45.5 4 4 A S E -a 30 0A 57 25,-0.2 2,-0.3 92,-0.0 27,-0.2 -0.968 53.7-162.9-152.3 164.1 22.5 -8.8 42.4 5 5 A V E -a 31 0A 38 25,-1.7 27,-2.8 -2,-0.3 2,-0.5 -0.988 16.3-135.7-151.9 141.6 21.5 -8.1 38.9 6 6 A D E -a 32 0A 113 -2,-0.3 2,-0.4 25,-0.2 27,-0.2 -0.897 27.0-176.0-102.5 129.9 23.4 -7.2 35.7 7 7 A I E -a 33 0A 0 25,-3.4 27,-1.9 -2,-0.5 2,-0.4 -0.969 9.4-158.0-128.8 143.3 22.0 -4.4 33.6 8 8 A Q E -a 34 0A 85 -2,-0.4 8,-1.2 25,-0.2 2,-0.5 -0.935 5.3-163.4-122.0 143.5 23.1 -3.0 30.3 9 9 A G B -C 15 0B 1 25,-2.1 28,-0.5 -2,-0.4 6,-0.2 -0.998 23.5-172.0-123.1 124.1 22.5 0.3 28.7 10 10 A N > - 0 0 37 4,-1.6 3,-1.0 -2,-0.5 4,-0.2 -0.375 40.6 -91.6-110.4-171.6 23.2 0.5 24.9 11 11 A D T 3 S+ 0 0 14 1,-0.3 34,-0.0 2,-0.2 -1,-0.0 0.668 117.2 69.0 -73.0 -19.4 23.4 2.8 22.0 12 12 A Q T 3 S- 0 0 107 2,-0.1 -1,-0.3 232,-0.1 3,-0.1 0.237 116.7-113.4 -83.2 14.4 19.7 2.3 21.2 13 13 A M S < S+ 0 0 1 -3,-1.0 2,-0.3 1,-0.2 -2,-0.2 0.927 74.8 120.7 55.9 52.0 19.1 4.2 24.4 14 14 A Q - 0 0 91 -4,-0.2 -4,-1.6 107,-0.1 2,-0.3 -0.997 59.0-130.5-148.4 151.5 17.6 1.3 26.3 15 15 A F B -C 9 0B 20 -2,-0.3 -6,-0.2 105,-0.3 107,-0.1 -0.675 27.0-127.1 -91.9 152.0 18.0 -0.9 29.4 16 16 A N S S+ 0 0 93 -8,-1.2 2,-0.3 -2,-0.3 -7,-0.1 0.192 92.9 34.0 -87.7 21.0 17.9 -4.7 28.9 17 17 A T - 0 0 46 -9,-0.2 -2,-0.1 105,-0.1 3,-0.1 -0.938 54.2-164.2-166.8 148.0 15.2 -5.0 31.6 18 18 A N S S+ 0 0 118 -2,-0.3 106,-1.9 1,-0.2 2,-0.3 0.256 76.5 50.7-120.9 7.9 12.3 -2.9 32.8 19 19 A A E -d 124 0C 47 104,-0.2 2,-0.4 90,-0.0 106,-0.2 -0.974 55.4-172.2-151.7 134.4 11.6 -4.6 36.2 20 20 A I E -d 125 0C 9 104,-2.6 106,-2.5 -2,-0.3 2,-0.5 -0.989 7.5-160.2-127.8 134.0 13.8 -5.6 39.1 21 21 A T E -d 126 0C 77 -2,-0.4 2,-0.6 104,-0.2 106,-0.2 -0.967 4.1-158.8-117.3 123.7 12.7 -7.6 42.1 22 22 A V E -d 127 0C 0 104,-3.4 106,-1.7 -2,-0.5 2,-0.3 -0.898 19.0-132.1-103.0 118.6 14.6 -7.5 45.3 23 23 A D > - 0 0 55 -2,-0.6 3,-2.4 -21,-0.4 104,-0.1 -0.546 12.7-133.3 -71.4 129.1 14.1 -10.5 47.6 24 24 A K T 3 S+ 0 0 97 104,-3.1 -1,-0.1 -2,-0.3 103,-0.0 0.592 102.5 68.0 -58.5 -13.6 13.3 -9.3 51.1 25 25 A S T 3 S+ 0 0 81 103,-0.2 -1,-0.3 2,-0.0 2,-0.2 0.611 79.8 100.3 -82.5 -11.2 15.8 -11.8 52.5 26 26 A a < - 0 0 5 -3,-2.4 3,-0.1 1,-0.1 -24,-0.1 -0.530 53.6-168.6 -73.8 139.4 18.6 -9.8 50.9 27 27 A K S S+ 0 0 176 1,-0.3 72,-1.7 -2,-0.2 73,-0.6 0.760 78.9 16.3 -95.6 -33.1 20.5 -7.5 53.3 28 28 A Q E S- B 0 98A 105 70,-0.3 2,-0.4 71,-0.1 -1,-0.3 -0.942 72.2-150.9-134.9 154.7 22.3 -5.7 50.5 29 29 A F E - B 0 97A 6 68,-2.5 68,-2.3 -2,-0.3 2,-0.4 -0.998 7.0-155.9-134.1 134.4 21.6 -5.5 46.8 30 30 A T E -aB 4 96A 22 -27,-2.5 -25,-1.7 -2,-0.4 2,-0.5 -0.909 4.9-165.9-115.1 135.2 24.0 -5.0 44.0 31 31 A V E -aB 5 95A 0 64,-2.8 64,-1.9 -2,-0.4 2,-0.7 -0.971 7.2-159.6-118.3 119.6 23.4 -3.6 40.5 32 32 A N E -aB 6 94A 47 -27,-2.8 -25,-3.4 -2,-0.5 2,-0.4 -0.881 11.6-167.0-100.8 116.8 26.2 -4.1 37.9 33 33 A L E +aB 7 93A 3 60,-3.5 60,-2.7 -2,-0.7 2,-0.3 -0.878 9.7 173.7-107.9 134.4 25.8 -1.6 35.0 34 34 A S E -aB 8 92A 41 -27,-1.9 -25,-2.1 -2,-0.4 58,-0.2 -0.946 25.0-143.3-134.4 156.1 27.7 -2.0 31.7 35 35 A H + 0 0 2 56,-2.0 55,-2.2 -2,-0.3 56,-0.2 -0.868 15.9 178.5-122.9 94.6 27.6 -0.1 28.4 36 36 A P + 0 0 71 0, 0.0 -26,-0.1 0, 0.0 53,-0.1 0.213 52.0 101.3 -80.8 16.9 28.1 -2.4 25.4 37 37 A G S S- 0 0 7 -28,-0.5 53,-0.4 2,-0.1 -2,-0.1 -0.119 72.6-129.9 -90.3-169.7 27.8 0.4 22.9 38 38 A N S S+ 0 0 141 51,-0.1 -1,-0.1 2,-0.1 -28,-0.0 0.464 72.5 100.1-119.7 -8.5 30.3 2.4 20.9 39 39 A L S S- 0 0 24 5,-0.1 50,-1.8 1,-0.1 -2,-0.1 -0.559 73.1-112.0 -83.9 145.5 29.1 6.0 21.7 40 40 A P >> - 0 0 67 0, 0.0 4,-3.1 0, 0.0 3,-1.3 -0.219 27.5-104.8 -72.1 163.9 30.9 8.2 24.3 41 41 A K H 3> S+ 0 0 75 1,-0.3 4,-1.3 2,-0.2 46,-0.1 0.816 116.3 60.8 -56.1 -38.5 29.5 9.3 27.6 42 42 A C H 34 S+ 0 0 63 2,-0.2 -1,-0.3 1,-0.2 26,-0.1 0.708 120.0 25.6 -66.0 -20.9 28.9 12.9 26.4 43 43 A V H <4 S+ 0 0 18 -3,-1.3 -2,-0.2 71,-0.0 -1,-0.2 0.742 141.6 13.7-111.7 -37.9 26.5 11.7 23.7 44 44 A M H < S+ 0 0 0 -4,-3.1 -2,-0.2 2,-0.0 -3,-0.2 -0.204 81.0 154.9-136.3 44.6 25.1 8.3 25.0 45 45 A G < - 0 0 0 -4,-1.3 2,-0.4 -5,-0.1 43,-0.2 -0.452 20.9-164.8 -75.9 147.0 26.0 8.1 28.7 46 46 A H B +H 87 0D 1 41,-2.3 41,-2.8 -2,-0.1 2,-0.3 -0.983 12.9 175.3-134.1 145.0 23.9 6.0 31.0 47 47 A N - 0 0 0 -2,-0.4 2,-0.5 39,-0.2 67,-0.1 -0.890 28.4-128.1-135.5 166.0 23.6 5.7 34.8 48 48 A W - 0 0 0 -2,-0.3 36,-1.8 37,-0.2 2,-0.4 -0.990 32.5-179.7-118.8 118.4 21.2 3.7 36.9 49 49 A V E -EF 83 111C 0 62,-2.1 62,-1.9 -2,-0.5 2,-0.4 -0.977 12.3-155.2-126.3 135.5 19.4 5.8 39.5 50 50 A L E +EF 82 110C 0 32,-2.8 31,-2.7 -2,-0.4 32,-1.0 -0.929 27.9 137.1-115.5 131.7 16.9 4.7 42.1 51 51 A S E - F 0 109C 0 58,-2.2 58,-2.7 -2,-0.4 29,-0.1 -0.902 57.2 -76.5-153.2 176.6 14.2 6.9 43.7 52 52 A T E > - F 0 108C 25 27,-0.4 4,-1.4 -2,-0.3 3,-0.4 -0.437 47.8-110.5 -75.7 159.9 10.6 6.6 44.7 53 53 A A H > S+ 0 0 35 54,-2.5 4,-0.5 1,-0.2 3,-0.3 0.894 119.5 54.3 -57.7 -40.0 8.1 6.9 41.8 54 54 A A H 4 S+ 0 0 88 53,-0.3 4,-0.4 1,-0.2 -1,-0.2 0.826 110.3 45.4 -64.5 -33.6 7.0 10.2 43.2 55 55 A D H > S+ 0 0 56 -3,-0.4 4,-2.3 1,-0.2 5,-0.2 0.678 89.1 89.0 -85.2 -18.5 10.5 11.6 43.2 56 56 A M H X S+ 0 0 35 -4,-1.4 4,-2.8 -3,-0.3 5,-0.3 0.896 85.8 48.5 -45.7 -58.6 11.6 10.4 39.8 57 57 A Q H X S+ 0 0 120 -4,-0.5 4,-2.6 1,-0.2 -1,-0.2 0.904 112.8 49.2 -52.5 -45.4 10.4 13.4 37.8 58 58 A G H > S+ 0 0 22 -4,-0.4 4,-2.4 1,-0.2 5,-0.3 0.908 112.0 48.1 -61.9 -42.8 12.1 15.9 40.2 59 59 A V H X S+ 0 0 0 -4,-2.3 4,-1.8 1,-0.2 15,-0.3 0.908 113.2 47.8 -64.4 -42.3 15.4 13.9 40.1 60 60 A V H X S+ 0 0 10 -4,-2.8 4,-2.3 -5,-0.2 -2,-0.2 0.900 113.2 48.3 -65.7 -41.4 15.4 13.7 36.3 61 61 A T H X S+ 0 0 71 -4,-2.6 4,-1.5 -5,-0.3 -2,-0.2 0.939 116.2 40.2 -66.6 -49.5 14.6 17.5 35.9 62 62 A D H X S+ 0 0 48 -4,-2.4 4,-0.9 1,-0.2 -1,-0.2 0.809 114.6 55.5 -70.2 -28.9 17.2 18.8 38.3 63 63 A G H >X S+ 0 0 0 -4,-1.8 3,-0.9 -5,-0.3 4,-0.8 0.944 103.9 52.4 -67.7 -47.5 19.7 16.2 37.0 64 64 A M H >< S+ 0 0 30 -4,-2.3 3,-0.9 1,-0.3 -2,-0.2 0.910 110.8 48.7 -52.9 -46.0 19.3 17.3 33.4 65 65 A A H 3< S+ 0 0 90 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.685 99.2 69.2 -69.7 -20.0 20.0 20.9 34.5 66 66 A S H << S- 0 0 29 -3,-0.9 -1,-0.2 -4,-0.9 -2,-0.2 0.726 96.4-139.8 -74.3 -23.5 23.1 19.9 36.5 67 67 A G X<> - 0 0 18 -3,-0.9 5,-2.3 -4,-0.8 3,-1.4 0.057 25.9 -64.8 88.5 164.4 25.2 18.9 33.5 68 68 A L G > 5S+ 0 0 62 1,-0.3 3,-1.8 3,-0.2 -1,-0.1 0.812 123.7 63.1 -58.7 -36.9 27.7 16.3 32.4 69 69 A D G 3 5S+ 0 0 123 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.674 106.6 46.0 -66.1 -16.8 30.3 17.2 35.0 70 70 A K G X 5S- 0 0 97 -3,-1.4 3,-0.8 -4,-0.1 -1,-0.3 0.183 117.9-110.7-108.7 14.1 27.9 16.3 37.7 71 71 A D T < 5 - 0 0 42 -3,-1.8 -3,-0.2 1,-0.2 42,-0.2 0.767 67.3 -70.9 60.5 26.0 26.9 13.0 36.1 72 72 A Y T 3 - 0 0 85 -2,-0.4 3,-0.9 -15,-0.3 -11,-0.1 -0.453 46.4-103.8 -62.7 134.4 21.9 17.6 41.3 75 75 A P T 3 S+ 0 0 68 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.305 100.3 11.4 -62.4 147.1 24.5 17.5 44.0 76 76 A D T 3 S+ 0 0 167 1,-0.2 2,-0.9 -3,-0.1 -2,-0.1 0.862 80.6 171.9 53.9 41.8 23.4 16.4 47.5 77 77 A D X - 0 0 19 -3,-0.9 3,-1.2 1,-0.2 -1,-0.2 -0.730 18.1-168.2 -84.3 106.8 20.0 15.1 46.1 78 78 A S T 3 S+ 0 0 121 -2,-0.9 -1,-0.2 1,-0.2 -2,-0.1 0.569 79.6 72.5 -72.2 -8.4 18.4 13.3 49.1 79 79 A R T 3 S+ 0 0 54 -24,-0.1 2,-0.7 -28,-0.1 -27,-0.4 0.705 76.0 90.6 -78.8 -20.4 15.8 11.8 46.8 80 80 A V < - 0 0 24 -3,-1.2 -29,-0.2 1,-0.2 3,-0.1 -0.688 53.4-175.8 -81.0 113.4 18.3 9.5 45.2 81 81 A I - 0 0 38 -31,-2.7 2,-0.3 -2,-0.7 -1,-0.2 0.888 69.9 -16.4 -75.4 -41.3 18.3 6.2 47.2 82 82 A A E +E 50 0C 8 -32,-1.0 -32,-2.8 15,-0.1 -1,-0.3 -0.978 67.3 171.0-158.6 158.9 21.2 4.7 45.2 83 83 A H E -E 49 0C 86 -2,-0.3 -34,-0.2 -34,-0.2 2,-0.1 -0.967 23.9-133.4-170.5 154.4 23.0 5.3 41.9 84 84 A T - 0 0 3 -36,-1.8 2,-0.1 -2,-0.3 11,-0.1 -0.382 44.2 -89.9 -97.8-177.3 26.0 4.3 39.7 85 85 A K - 0 0 107 -2,-0.1 2,-0.5 -38,-0.1 -37,-0.2 -0.443 49.3 -92.4 -86.6 170.2 28.2 6.8 38.0 86 86 A L - 0 0 3 -2,-0.1 2,-0.3 -39,-0.1 -39,-0.2 -0.745 54.0-167.8 -84.2 125.6 27.4 8.0 34.4 87 87 A I B -H 46 0D 0 -41,-2.8 -41,-2.3 -2,-0.5 2,-0.2 -0.858 12.4-157.9-120.8 156.3 29.3 5.7 32.1 88 88 A G > - 0 0 1 -2,-0.3 3,-2.1 1,-0.2 -53,-0.2 -0.475 50.6 -33.4-115.1-172.0 30.1 5.6 28.4 89 89 A S T 3 S+ 0 0 44 -50,-1.8 -1,-0.2 1,-0.3 -51,-0.1 -0.075 126.7 7.7 -45.6 135.4 31.0 3.0 25.8 90 90 A G T 3 S+ 0 0 70 -55,-2.2 -1,-0.3 -53,-0.4 2,-0.2 0.425 104.0 116.8 72.3 -1.2 33.0 0.1 27.1 91 91 A E < - 0 0 82 -3,-2.1 -56,-2.0 -56,-0.2 2,-0.3 -0.534 41.6-169.0 -98.3 165.9 32.7 1.2 30.8 92 92 A K E +B 34 0A 171 -58,-0.2 2,-0.3 -2,-0.2 -58,-0.2 -0.983 5.5 178.7-149.2 154.9 31.1 -0.5 33.7 93 93 A D E -B 33 0A 37 -60,-2.7 -60,-3.5 -2,-0.3 2,-0.3 -0.982 11.2-151.8-157.0 151.0 30.1 0.4 37.3 94 94 A S E -B 32 0A 62 -2,-0.3 2,-0.4 -62,-0.2 -62,-0.2 -0.947 3.7-165.9-128.9 148.3 28.4 -1.2 40.2 95 95 A V E -B 31 0A 19 -64,-1.9 -64,-2.8 -2,-0.3 2,-0.4 -1.000 1.7-168.2-134.0 133.7 26.4 0.0 43.1 96 96 A T E +B 30 0A 74 -2,-0.4 2,-0.3 -66,-0.2 -66,-0.2 -0.987 14.0 176.7-121.2 129.1 25.5 -1.9 46.3 97 97 A F E -B 29 0A 9 -68,-2.3 -68,-2.5 -2,-0.4 2,-0.4 -0.930 35.5 -97.6-132.9 158.8 22.9 -0.5 48.7 98 98 A D E > -B 28 0A 87 -2,-0.3 3,-1.8 -70,-0.2 -70,-0.3 -0.620 21.8-147.0 -77.8 126.3 21.3 -1.6 51.9 99 99 A V G > S+ 0 0 9 -72,-1.7 3,-2.5 -2,-0.4 -1,-0.1 0.745 93.1 76.3 -63.3 -23.5 17.9 -3.2 51.3 100 100 A S G 3 S+ 0 0 108 -73,-0.6 -1,-0.3 1,-0.3 -72,-0.1 0.692 81.7 69.7 -62.7 -15.6 16.7 -1.7 54.7 101 101 A K G < S+ 0 0 123 -3,-1.8 2,-0.3 2,-0.0 -1,-0.3 0.641 91.5 75.6 -75.6 -12.3 16.5 1.6 52.8 102 102 A L < - 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