==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METAL BINDING PROTEIN/INHIBITOR 04-APR-13 4K19 . COMPND 2 MOLECULE: NEUTROPHIL GELATINASE-ASSOCIATED LIPOCALIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.CORRENTI,M.C.CLIFTON,R.K.STRONG . 513 8 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27286.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 346 67.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 187 36.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 1.6 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 . 1 0.2 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 . 61 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 45 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 36 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 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 PARALLEL BRIDGES PER LADDER . 1 3 5 4 1 3 1 1 5 3 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 0 0 0 0 0 0 0 3 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 5 A S 0 0 138 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 46.1 28.5 93.4 67.5 2 6 A D - 0 0 154 2,-0.0 2,-0.4 0, 0.0 0, 0.0 -0.994 360.0-162.1-123.3 130.6 27.8 94.8 64.0 3 7 A L - 0 0 60 -2,-0.4 33,-0.1 33,-0.0 124,-0.1 -0.915 25.1-123.6-120.8 134.8 27.1 92.1 61.4 4 8 A I - 0 0 48 -2,-0.4 2,-0.2 31,-0.3 31,-0.1 -0.506 55.4-101.5 -58.8 137.9 27.1 91.9 57.6 5 9 A P - 0 0 102 0, 0.0 -1,-0.1 0, 0.0 123,-0.1 -0.496 31.5-102.5 -77.9 140.9 23.5 90.7 56.9 6 10 A A - 0 0 19 -2,-0.2 3,-0.1 121,-0.2 114,-0.1 -0.247 44.1-116.1 -51.0 136.5 22.6 87.1 56.1 7 11 A P - 0 0 9 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.373 33.8 -92.9 -72.0 159.5 22.0 86.8 52.4 8 12 A P > - 0 0 74 0, 0.0 3,-2.3 0, 0.0 4,-0.1 -0.492 36.0-115.9 -67.8 147.2 18.6 85.8 51.1 9 13 A L G > S+ 0 0 59 1,-0.3 3,-1.9 2,-0.2 -3,-0.0 0.748 110.6 72.2 -57.8 -24.0 18.2 82.1 50.6 10 14 A S G 3 S+ 0 0 115 1,-0.3 -1,-0.3 3,-0.0 0, 0.0 0.690 92.2 57.2 -66.7 -18.4 17.8 82.6 46.8 11 15 A K G < S+ 0 0 94 -3,-2.3 -1,-0.3 1,-0.1 -2,-0.2 0.262 95.3 76.9 -91.9 9.5 21.5 83.5 46.6 12 16 A V S < S- 0 0 3 -3,-1.9 -1,-0.1 -4,-0.1 106,-0.0 -0.912 77.2-144.6-126.0 100.7 22.5 80.1 48.1 13 17 A P - 0 0 74 0, 0.0 2,-0.4 0, 0.0 -2,-0.1 -0.083 7.9-135.7 -60.4 167.1 22.2 77.2 45.7 14 18 A L - 0 0 41 73,-0.0 93,-0.2 4,-0.0 94,-0.1 -0.997 25.0-109.4-128.6 125.8 21.1 73.8 46.8 15 19 A Q - 0 0 36 91,-2.8 3,-0.3 -2,-0.4 93,-0.1 -0.298 39.4-120.2 -56.5 129.4 22.9 70.6 45.6 16 20 A Q S S+ 0 0 132 1,-0.2 3,-0.2 91,-0.1 -1,-0.1 -0.424 85.2 4.9 -73.1 147.5 20.8 68.7 43.2 17 21 A N S S- 0 0 139 1,-0.2 2,-0.5 -2,-0.1 -1,-0.2 0.936 87.0-145.7 46.5 70.8 19.7 65.2 44.0 18 22 A F - 0 0 19 -3,-0.3 2,-1.0 67,-0.2 -1,-0.2 -0.604 9.3-155.7 -77.8 120.5 21.2 65.1 47.4 19 23 A Q > - 0 0 78 -2,-0.5 4,-1.0 -3,-0.2 3,-0.2 -0.792 10.3-175.8 -94.8 95.9 22.6 61.7 48.4 20 24 A D T 4 S+ 0 0 43 -2,-1.0 4,-0.4 1,-0.2 3,-0.2 0.818 82.1 56.3 -63.8 -30.1 22.5 61.8 52.2 21 25 A N T >4 S+ 0 0 84 1,-0.2 3,-1.0 2,-0.2 -1,-0.2 0.916 107.4 48.4 -68.5 -37.4 24.2 58.3 52.4 22 26 A Q T 34 S+ 0 0 63 1,-0.2 -1,-0.2 -3,-0.2 -2,-0.2 0.645 102.7 62.2 -77.7 -17.8 27.1 59.5 50.3 23 27 A F T 3< S+ 0 0 2 -4,-1.0 -1,-0.2 -3,-0.2 29,-0.2 0.519 82.5 110.5 -85.5 -8.3 27.6 62.7 52.4 24 28 A Q < + 0 0 71 -3,-1.0 29,-0.2 -4,-0.4 2,-0.2 -0.184 53.2 45.6 -60.9 159.0 28.4 60.6 55.5 25 29 A G E S-A 52 0A 27 27,-2.9 27,-2.1 2,-0.0 2,-0.3 -0.483 93.7 -25.3 105.5-172.9 31.8 60.5 57.1 26 30 A K E -A 51 0A 30 25,-0.2 2,-0.4 -2,-0.2 25,-0.2 -0.602 51.4-176.3 -83.0 133.5 34.6 62.8 58.1 27 31 A W E -A 50 0A 0 23,-1.6 23,-2.5 -2,-0.3 2,-0.5 -0.970 19.5-134.4-122.8 145.5 35.0 66.2 56.3 28 32 A Y E -AB 49 135A 3 107,-3.5 107,-2.4 -2,-0.4 2,-1.7 -0.874 18.0-126.4 -99.6 126.1 37.8 68.6 56.9 29 33 A V E + B 0 134A 0 19,-2.4 19,-0.4 -2,-0.5 105,-0.2 -0.571 41.5 165.1 -65.1 91.5 37.0 72.3 57.3 30 34 A V E + 0 0 8 103,-2.1 2,-0.3 -2,-1.7 -1,-0.2 0.745 65.5 21.9 -81.1 -27.0 39.4 73.4 54.6 31 35 A G E - B 0 133A 0 102,-1.7 102,-3.0 133,-0.2 2,-0.4 -0.996 64.9-164.1-148.2 139.0 37.8 76.9 54.3 32 36 A L E +CB 163 132A 6 131,-4.5 131,-4.1 -2,-0.3 2,-0.3 -0.977 14.0 165.1-129.4 133.3 35.7 79.0 56.7 33 37 A A E +CB 162 131A 0 98,-2.0 98,-3.7 -2,-0.4 2,-0.3 -0.991 15.2 113.8-149.2 137.2 33.6 82.1 55.8 34 38 A G E > - B 0 130A 0 127,-1.5 3,-1.3 -2,-0.3 96,-0.2 -0.946 67.8 -86.4 171.6 170.5 30.9 84.1 57.6 35 39 A N T 3 S+ 0 0 5 94,-1.4 -31,-0.3 -2,-0.3 95,-0.1 0.616 125.2 41.4 -75.7 -10.8 29.7 87.3 59.2 36 40 A A T 3 S+ 0 0 61 93,-0.5 2,-0.5 125,-0.1 -1,-0.3 0.295 94.7 99.2-112.2 8.6 31.1 86.3 62.6 37 41 A I < - 0 0 38 -3,-1.3 2,-0.4 124,-0.2 -3,-0.3 -0.847 50.1-177.5-100.0 128.9 34.4 84.8 61.3 38 42 A L - 0 0 115 -2,-0.5 123,-0.2 -5,-0.1 2,-0.1 -0.984 28.7-120.0-130.1 128.4 37.5 87.0 61.4 39 43 A R - 0 0 48 121,-2.2 2,-0.3 -2,-0.4 124,-0.1 -0.414 29.5-171.4 -58.9 133.3 41.0 86.4 60.2 40 44 A E - 0 0 51 -2,-0.1 3,-0.1 1,-0.1 -1,-0.1 -0.778 15.7-178.6-137.4 90.7 43.5 86.5 63.2 41 45 A D S S+ 0 0 155 -2,-0.3 -1,-0.1 1,-0.2 -2,-0.0 0.690 85.2 60.9 -67.1 -18.9 47.2 86.4 62.2 42 46 A K S S+ 0 0 105 1,-0.2 -1,-0.2 0, 0.0 -2,-0.0 0.979 125.7 12.3 -64.0 -58.2 48.0 86.6 65.9 43 47 A D S S- 0 0 130 -3,-0.1 -1,-0.2 3,-0.0 -2,-0.2 -0.667 89.7-154.6-123.5 74.1 46.2 83.3 66.7 44 48 A P - 0 0 71 0, 0.0 2,-0.2 0, 0.0 -3,-0.1 -0.132 27.1 -97.9 -59.1 144.6 45.5 81.7 63.3 45 49 A Q - 0 0 88 1,-0.1 121,-2.1 119,-0.0 2,-0.3 -0.386 34.5-138.1 -67.5 126.2 42.5 79.2 63.1 46 50 A K B -j 166 0B 93 119,-0.2 -1,-0.1 -2,-0.2 122,-0.0 -0.617 27.0-104.1 -84.2 142.2 43.5 75.6 63.4 47 51 A M - 0 0 2 119,-2.6 20,-0.5 -2,-0.3 2,-0.3 -0.196 40.9-173.8 -59.4 154.4 41.7 73.1 61.1 48 52 A Y E - D 0 66A 18 -19,-0.4 -19,-2.4 18,-0.1 2,-0.3 -0.927 15.7-126.7-145.4 172.0 39.0 70.9 62.5 49 53 A A E -AD 28 65A 0 16,-1.8 16,-2.8 -2,-0.3 2,-0.4 -0.896 8.2-156.0-126.5 148.3 36.9 68.0 61.3 50 54 A T E -AD 27 64A 1 -23,-2.5 -23,-1.6 -2,-0.3 2,-0.5 -0.986 10.1-155.2-129.5 120.4 33.1 67.5 61.2 51 55 A I E -AD 26 63A 42 12,-3.2 12,-2.3 -2,-0.4 2,-0.5 -0.846 4.4-160.7 -99.8 124.5 31.8 63.9 61.1 52 56 A Y E -AD 25 62A 5 -27,-2.1 -27,-2.9 -2,-0.5 2,-0.5 -0.934 10.5-179.7-103.9 123.8 28.3 63.3 59.7 53 57 A E E - D 0 61A 104 8,-1.8 8,-2.8 -2,-0.5 2,-0.3 -0.955 21.6-139.0-126.0 115.3 26.5 60.1 60.5 54 58 A L E - D 0 60A 30 -2,-0.5 6,-0.2 6,-0.2 2,-0.1 -0.512 20.8-153.5 -64.4 128.1 23.0 59.1 59.3 55 59 A K > - 0 0 89 4,-2.9 3,-1.5 -2,-0.3 -1,-0.0 -0.276 37.4 -89.4 -86.7-178.1 20.9 57.5 62.0 56 60 A E T 3 S+ 0 0 102 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.948 130.0 53.8 -57.7 -44.9 18.1 55.1 61.2 57 61 A D T 3 S- 0 0 100 1,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.241 119.2-111.3 -78.1 13.7 15.6 58.0 61.0 58 62 A K S < S+ 0 0 111 -3,-1.5 2,-0.3 1,-0.3 -1,-0.1 0.605 75.6 134.1 62.8 15.6 17.9 59.7 58.4 59 63 A S - 0 0 8 21,-0.1 -4,-2.9 22,-0.0 2,-0.5 -0.688 57.1-121.4 -80.9 148.1 18.8 62.5 60.8 60 64 A Y E -DE 54 79A 0 19,-2.5 19,-2.6 -2,-0.3 2,-0.7 -0.809 9.2-149.9 -89.3 128.8 22.5 63.3 60.9 61 65 A N E -DE 53 78A 47 -8,-2.8 -8,-1.8 -2,-0.5 2,-0.6 -0.906 25.9-161.8 -85.4 112.8 24.4 63.0 64.2 62 66 A V E -DE 52 77A 0 15,-3.1 15,-2.4 -2,-0.7 2,-0.5 -0.917 13.4-179.8-108.9 121.1 27.0 65.8 63.5 63 67 A T E -DE 51 76A 26 -12,-2.3 -12,-3.2 -2,-0.6 2,-0.4 -0.977 9.3-162.6-121.5 119.4 30.1 65.8 65.7 64 68 A S E -DE 50 75A 6 11,-2.8 11,-2.6 -2,-0.5 2,-0.5 -0.857 6.1-157.4-102.2 138.6 32.9 68.4 65.2 65 69 A V E -DE 49 74A 6 -16,-2.8 -16,-1.8 -2,-0.4 2,-0.4 -0.975 14.6-179.4-121.0 120.8 36.3 67.7 66.7 66 70 A L E -DE 48 73A 56 7,-2.2 7,-2.7 -2,-0.5 2,-0.8 -0.965 29.7-129.5-126.8 135.6 38.6 70.7 67.4 67 71 A F E + E 0 72A 40 -20,-0.5 2,-0.4 -2,-0.4 5,-0.2 -0.745 46.4 157.8 -82.0 111.1 42.1 70.9 68.8 68 72 A R E > - E 0 71A 59 3,-2.9 3,-1.7 -2,-0.8 -2,-0.1 -0.985 58.1 -7.3-145.9 126.5 41.8 73.5 71.7 69 73 A K T 3 S- 0 0 142 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.892 127.1 -56.2 55.6 42.4 43.9 74.2 74.8 70 74 A K T 3 S+ 0 0 141 1,-0.2 -1,-0.3 -3,-0.0 2,-0.2 0.379 123.8 88.9 73.6 -0.5 46.0 71.1 74.1 71 75 A K E < S-E 68 0A 157 -3,-1.7 -3,-2.9 99,-0.1 2,-0.5 -0.677 80.6-106.3-121.2 171.4 42.9 68.9 74.1 72 76 A a E -E 67 0A 49 -5,-0.2 2,-0.4 -2,-0.2 -5,-0.2 -0.896 33.2-161.7 -98.0 125.6 40.3 67.5 71.7 73 77 A D E -E 66 0A 53 -7,-2.7 -7,-2.2 -2,-0.5 2,-0.6 -0.888 5.0-148.1-112.0 140.4 36.9 69.2 72.1 74 78 A Y E -E 65 0A 147 -2,-0.4 2,-0.7 -9,-0.2 -9,-0.2 -0.929 8.5-168.6-117.3 116.0 33.7 67.6 70.8 75 79 A W E -E 64 0A 138 -11,-2.6 -11,-2.8 -2,-0.6 2,-0.4 -0.913 17.8-174.2-102.5 108.5 30.8 69.7 69.5 76 80 A I E +E 63 0A 95 -2,-0.7 2,-0.3 -13,-0.2 -13,-0.2 -0.872 15.9 139.9-111.6 134.5 27.7 67.4 69.1 77 81 A R E -E 62 0A 15 -15,-2.4 -15,-3.1 -2,-0.4 2,-0.4 -0.971 41.6-109.4-162.4 166.9 24.4 68.3 67.6 78 82 A T E -E 61 0A 32 13,-0.5 13,-2.3 -2,-0.3 2,-0.6 -0.887 13.3-150.9-113.0 132.9 21.7 66.8 65.3 79 83 A F E -EF 60 90A 0 -19,-2.6 -19,-2.5 -2,-0.4 11,-0.2 -0.907 15.5-156.6 -98.8 119.3 20.8 67.9 61.8 80 84 A V E - F 0 89A 48 9,-4.0 9,-2.8 -2,-0.6 -21,-0.1 -0.844 28.6-105.2 -95.6 128.6 17.1 67.1 61.0 81 85 A P E - F 0 88A 64 0, 0.0 7,-0.3 0, 0.0 -1,-0.0 -0.241 48.3-165.0 -53.2 135.2 16.2 66.8 57.3 82 86 A G - 0 0 38 5,-2.7 6,-0.1 2,-0.4 5,-0.1 0.096 39.7 -41.3-107.1-145.5 14.3 69.9 56.2 83 87 A S S S+ 0 0 94 1,-0.1 5,-0.1 5,-0.1 6,-0.0 0.799 120.4 5.2 -58.9 -38.9 12.1 71.2 53.5 84 88 A Q S > S- 0 0 88 3,-0.0 3,-2.3 0, 0.0 -2,-0.4 -0.990 97.3 -74.4-148.4 152.6 14.1 69.6 50.6 85 89 A P T 3 S+ 0 0 90 0, 0.0 -67,-0.2 0, 0.0 3,-0.1 -0.187 119.7 29.5 -54.4 131.9 17.0 67.2 50.4 86 90 A G T 3 S+ 0 0 1 1,-0.4 20,-3.1 -68,-0.1 2,-0.4 0.149 103.5 96.8 102.8 -14.5 20.3 68.9 51.2 87 91 A E E < + G 0 105A 16 -3,-2.3 -5,-2.7 18,-0.2 -1,-0.4 -0.873 51.2 171.3-108.3 139.3 18.6 71.3 53.5 88 92 A F E -FG 81 104A 11 16,-2.7 16,-2.5 -2,-0.4 2,-0.3 -0.932 21.0-152.2-140.2 164.1 18.4 70.7 57.3 89 93 A T E -FG 80 103A 57 -9,-2.8 -9,-4.0 -2,-0.3 2,-0.4 -0.826 35.5 -92.2-128.4 177.0 17.4 72.2 60.6 90 94 A L E > -F 79 0A 15 12,-0.6 3,-0.5 -2,-0.3 -11,-0.2 -0.751 30.8-137.4 -99.9 128.2 18.7 71.6 64.1 91 95 A G T 3 S+ 0 0 17 -13,-2.3 -13,-0.5 -2,-0.4 -1,-0.0 -0.515 83.4 16.8 -78.4 152.4 17.2 69.1 66.6 92 96 A N T > + 0 0 116 -2,-0.2 3,-1.7 1,-0.1 -1,-0.2 0.887 67.4 167.9 49.6 50.6 16.6 70.0 70.2 93 97 A I G X + 0 0 53 -3,-0.5 3,-1.8 1,-0.3 6,-0.3 0.782 67.4 73.4 -58.8 -27.8 17.0 73.7 69.7 94 98 A K G 3 S+ 0 0 90 1,-0.3 -1,-0.3 4,-0.1 4,-0.1 0.765 85.4 63.4 -56.8 -31.5 15.6 74.1 73.2 95 99 A S G < S+ 0 0 62 -3,-1.7 -1,-0.3 1,-0.1 -2,-0.2 0.380 90.2 77.5 -79.3 4.2 18.9 72.9 74.7 96 100 A Y S X S- 0 0 50 -3,-1.8 3,-1.8 3,-0.1 2,-0.1 -0.923 85.4-129.4-118.9 106.1 20.7 76.0 73.2 97 101 A P T 3 S+ 0 0 120 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 -0.319 88.5 4.8 -59.9 123.6 20.1 79.2 75.2 98 102 A G T 3 S+ 0 0 29 1,-0.3 26,-2.3 -2,-0.1 27,-0.6 0.259 93.8 132.4 92.2 -10.7 19.0 82.1 73.0 99 103 A L E < + H 0 123A 27 -3,-1.8 -1,-0.3 -6,-0.3 24,-0.2 -0.594 17.6 159.0 -80.9 130.0 18.8 80.0 69.8 100 104 A T E + 0 0 93 22,-2.8 2,-0.3 1,-0.4 23,-0.2 0.511 63.8 18.1-123.3 -18.5 15.5 80.5 67.9 101 105 A S E + H 0 122A 53 21,-1.3 21,-2.4 -8,-0.1 -1,-0.4 -0.990 51.4 179.1-157.6 148.8 16.5 79.3 64.4 102 106 A Y E - 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