==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSPORT PROTEIN 15-JUL-08 3DTQ . COMPND 2 MOLECULE: NEUTROPHIL GELATINASE-ASSOCIATED LIPOCALIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.EICHINGER,A.SKERRA . 511 6 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28390.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 345 67.5 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 . 191 37.4 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 . 6 1.2 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 . 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 . 59 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 37 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 1 0 0 0 0 0 0 0 2 1 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 . 0 4 5 3 0 6 0 0 6 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 3 A S 0 0 151 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -48.8 19.1 -25.2 44.9 2 4 A T + 0 0 129 2,-0.0 2,-0.3 0, 0.0 0, 0.0 -0.991 360.0 153.9-151.9 158.4 18.0 -26.0 48.5 3 5 A S - 0 0 55 -2,-0.3 2,-0.4 2,-0.0 0, 0.0 -0.943 25.1-144.6-177.1 155.6 19.3 -27.1 51.9 4 6 A D - 0 0 151 -2,-0.3 2,-0.3 120,-0.0 -2,-0.0 -0.913 22.8-178.9-139.2 111.3 18.6 -26.9 55.7 5 7 A L - 0 0 50 -2,-0.4 33,-0.1 34,-0.1 3,-0.1 -0.782 35.1-104.9-112.2 153.3 21.4 -26.6 58.2 6 8 A I - 0 0 48 31,-0.4 121,-0.1 -2,-0.3 31,-0.1 -0.583 56.5 -96.5 -71.7 130.0 21.5 -26.5 62.0 7 9 A P - 0 0 106 0, 0.0 -1,-0.1 0, 0.0 119,-0.0 -0.088 38.9-110.5 -48.1 139.5 22.3 -22.8 63.0 8 10 A A - 0 0 23 1,-0.1 3,-0.1 -3,-0.1 110,-0.0 -0.457 39.5-111.8 -70.4 147.9 25.9 -22.1 63.6 9 11 A P - 0 0 14 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.377 33.0 -93.4 -78.3 161.1 26.6 -21.4 67.3 10 12 A P > - 0 0 72 0, 0.0 3,-2.5 0, 0.0 4,-0.1 -0.557 35.7-122.8 -73.9 138.9 27.6 -18.0 68.6 11 13 A L G > S+ 0 0 60 1,-0.3 3,-2.4 -2,-0.2 0, 0.0 0.749 107.8 72.7 -52.7 -27.3 31.4 -17.9 68.8 12 14 A S G 3 S+ 0 0 112 1,-0.3 -1,-0.3 3,-0.0 0, 0.0 0.793 92.3 57.3 -59.2 -28.0 31.2 -17.1 72.5 13 15 A K G < S+ 0 0 122 -3,-2.5 -1,-0.3 1,-0.1 -2,-0.2 0.371 93.1 81.7 -83.4 3.7 30.2 -20.7 73.0 14 16 A V S < S- 0 0 4 -3,-2.4 -1,-0.1 -4,-0.1 102,-0.0 -0.901 75.7-145.7-116.8 102.5 33.4 -21.8 71.3 15 17 A P - 0 0 67 0, 0.0 2,-0.4 0, 0.0 91,-0.1 0.035 6.4-137.0 -56.3 165.4 36.4 -21.8 73.6 16 18 A L - 0 0 26 69,-0.0 2,-0.3 4,-0.0 89,-0.2 -0.998 22.6-112.0-129.9 133.4 39.9 -21.0 72.6 17 19 A Q > - 0 0 45 87,-2.6 3,-0.8 -2,-0.4 89,-0.1 -0.485 42.6-126.5 -63.5 123.5 43.1 -22.9 73.6 18 20 A Q T 3 S+ 0 0 120 -2,-0.3 3,-0.1 1,-0.2 -1,-0.1 -0.341 83.3 8.4 -73.8 154.6 44.9 -20.5 75.9 19 21 A N T 3 S- 0 0 138 1,-0.1 -1,-0.2 -2,-0.1 65,-0.1 0.855 90.0-155.6 43.0 45.6 48.5 -19.5 75.3 20 22 A F < - 0 0 14 -3,-0.8 2,-0.7 63,-0.3 -1,-0.1 -0.235 6.6-149.7 -54.9 131.4 48.4 -21.4 72.0 21 23 A Q > - 0 0 78 -3,-0.1 4,-0.8 1,-0.1 3,-0.1 -0.906 9.6-170.1-109.4 102.3 51.8 -22.6 70.7 22 24 A D T 4 S+ 0 0 48 -2,-0.7 4,-0.4 1,-0.2 3,-0.3 0.813 82.0 55.7 -63.1 -34.1 51.9 -22.7 67.0 23 25 A N T >4 S+ 0 0 82 1,-0.2 3,-1.1 2,-0.2 -1,-0.2 0.921 106.9 48.6 -67.1 -43.7 55.2 -24.6 66.7 24 26 A Q T 34 S+ 0 0 59 1,-0.3 -1,-0.2 -3,-0.1 -2,-0.2 0.644 103.5 62.1 -69.6 -17.1 54.1 -27.5 68.8 25 27 A F T 3< S+ 0 0 1 -4,-0.8 -1,-0.3 -3,-0.3 25,-0.2 0.561 83.9 108.2 -85.2 -10.6 50.9 -27.9 66.9 26 28 A H < + 0 0 74 -3,-1.1 25,-0.2 -4,-0.4 2,-0.2 -0.106 55.2 44.9 -62.4 163.6 52.8 -28.6 63.7 27 29 A G E S-A 50 0A 13 23,-3.7 23,-3.2 2,-0.0 2,-0.2 -0.549 94.6 -21.7 102.3-167.5 53.0 -32.1 62.2 28 30 A K E -A 49 0A 28 21,-0.3 2,-0.3 -2,-0.2 21,-0.2 -0.551 49.2-178.1 -86.9 147.1 50.5 -34.8 61.4 29 31 A W E -A 48 0A 0 19,-1.1 19,-3.1 -2,-0.2 2,-0.4 -0.992 19.1-138.0-141.5 138.7 47.1 -35.2 63.1 30 32 A Y E -AB 47 133A 3 103,-2.8 103,-2.0 -2,-0.3 2,-1.4 -0.791 19.0-126.4 -98.8 142.4 44.5 -37.9 62.4 31 33 A Q E + B 0 132A 15 15,-2.9 15,-0.4 -2,-0.4 101,-0.2 -0.705 43.4 158.3 -88.6 92.1 40.9 -37.0 62.2 32 34 A V E + 0 0 8 99,-1.6 2,-0.4 -2,-1.4 -1,-0.2 0.772 66.0 34.7 -85.4 -25.4 39.5 -39.4 64.8 33 35 A G E + B 0 131A 0 98,-2.3 98,-2.5 -3,-0.2 2,-0.4 -0.990 60.1 174.0-136.5 137.6 36.4 -37.3 65.3 34 36 A R E +CB 161 130A 115 127,-2.1 127,-2.1 -2,-0.4 2,-0.4 -0.980 2.7 169.7-143.8 127.4 34.2 -35.2 63.0 35 37 A A E +CB 160 129A 1 94,-2.7 94,-2.8 -2,-0.4 2,-0.3 -0.991 12.5 152.5-135.3 143.3 30.9 -33.4 63.7 36 38 A G E - B 0 128A 10 123,-1.4 92,-0.2 -2,-0.4 -2,-0.0 -0.990 53.2-123.2-166.1 160.0 29.1 -30.8 61.5 37 39 A N S S+ 0 0 4 90,-1.6 -31,-0.4 -2,-0.3 3,-0.2 0.502 79.8 118.7 -83.3 -4.3 25.8 -29.3 60.6 38 40 A A S S- 0 0 41 89,-0.5 -2,-0.1 1,-0.2 -32,-0.1 0.047 79.7 -45.6 -58.0 172.2 26.7 -30.4 57.1 39 41 A A 0 0 92 1,-0.1 -1,-0.2 -34,-0.0 -34,-0.1 -0.105 360.0 360.0 -52.2 126.3 24.7 -32.8 55.0 40 42 A L 0 0 182 -3,-0.2 119,-0.1 0, 0.0 -1,-0.1 0.642 360.0 360.0 -9.5 360.0 23.6 -36.0 56.9 41 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 42 48 A P 0 0 158 0, 0.0 2,-0.3 0, 0.0 119,-0.0 0.000 360.0 360.0 360.0 148.7 31.4 -45.6 56.5 43 49 A Q - 0 0 89 1,-0.1 121,-2.4 120,-0.0 2,-0.3 -0.479 360.0-138.3 -67.8 127.7 33.9 -42.8 56.5 44 50 A K B -j 164 0B 111 -2,-0.3 21,-0.1 119,-0.2 -1,-0.1 -0.614 32.9 -94.1 -85.6 145.3 37.5 -43.8 56.4 45 51 A M - 0 0 2 119,-2.6 20,-0.4 -2,-0.3 2,-0.3 -0.239 41.2-164.1 -59.9 143.8 40.0 -41.9 58.5 46 52 A T - 0 0 27 -15,-0.4 -15,-2.9 18,-0.1 2,-0.3 -0.813 7.0-138.5-123.8 164.9 41.9 -38.9 57.0 47 53 A A E -AD 30 63A 0 16,-2.0 16,-2.2 -2,-0.3 2,-0.4 -0.898 3.5-153.6-126.0 157.5 44.9 -37.1 58.2 48 54 A Q E -AD 29 62A 26 -19,-3.1 -19,-1.1 -2,-0.3 2,-0.6 -0.970 7.5-156.7-132.8 118.7 45.9 -33.4 58.3 49 55 A I E -AD 28 61A 45 12,-2.4 12,-2.1 -2,-0.4 2,-0.5 -0.847 7.6-160.5 -99.6 123.3 49.5 -32.3 58.2 50 56 A Y E -AD 27 60A 5 -23,-3.2 -23,-3.7 -2,-0.6 2,-0.4 -0.873 8.5-176.4-102.6 129.1 50.3 -28.9 59.6 51 57 A E E - D 0 59A 121 8,-1.1 8,-2.1 -2,-0.5 2,-0.6 -0.991 21.7-135.6-128.8 127.5 53.5 -27.1 58.7 52 58 A L E - D 0 58A 41 -2,-0.4 6,-0.2 6,-0.2 2,-0.1 -0.711 21.9-151.8 -83.5 118.2 54.6 -23.7 60.1 53 59 A K > - 0 0 65 4,-2.6 3,-1.8 -2,-0.6 -1,-0.0 -0.327 32.1-101.7 -79.8 169.4 55.9 -21.5 57.3 54 60 A E T 3 S+ 0 0 196 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.895 126.0 57.0 -58.5 -39.7 58.5 -18.8 58.1 55 61 A D T 3 S- 0 0 108 1,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.304 118.1-117.2 -77.1 15.0 55.7 -16.2 58.0 56 62 A K S < S+ 0 0 112 -3,-1.8 2,-0.3 1,-0.2 -2,-0.1 0.665 76.2 122.6 59.2 20.9 54.1 -18.3 60.8 57 63 A S - 0 0 9 21,-0.1 -4,-2.6 22,-0.0 2,-0.3 -0.737 63.0-108.7-103.6 160.3 51.0 -19.2 58.7 58 64 A Y E -DE 52 77A 0 19,-2.6 19,-2.1 -2,-0.3 2,-0.8 -0.722 12.4-153.0-100.1 145.3 50.1 -22.8 58.1 59 65 A N E -DE 51 76A 54 -8,-2.1 -8,-1.1 -2,-0.3 2,-0.5 -0.936 27.3-166.1-106.6 105.6 50.3 -25.0 55.1 60 66 A V E -DE 50 75A 5 15,-2.8 15,-3.0 -2,-0.8 2,-0.5 -0.861 7.5-167.6-103.8 127.3 47.7 -27.6 55.8 61 67 A T E -DE 49 74A 35 -12,-2.1 -12,-2.4 -2,-0.5 2,-0.3 -0.948 6.3-155.9-117.2 120.5 47.5 -30.8 53.7 62 68 A A E -DE 48 73A 29 11,-3.3 11,-1.8 -2,-0.5 2,-0.4 -0.709 11.6-167.8 -90.3 142.2 44.5 -33.1 53.9 63 69 A V E +DE 47 72A 6 -16,-2.2 -16,-2.0 -2,-0.3 2,-0.3 -0.984 12.5 163.4-137.9 123.2 45.1 -36.7 52.9 64 70 A R E - 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