==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN, PROTEIN BINDING 11-JAN-08 3BX8 . COMPND 2 MOLECULE: ENGINEERED HUMAN LIPOCALIN 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.L.SCHONFELD,L.CHATWELL,A.SKERRA . 1310 30 8 0 8 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 67085.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 864 66.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 1.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 464 35.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 11 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 18 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 15 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 7 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 128 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 110 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 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 6 0 0 0 0 0 0 0 2 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 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 14 10 8 0 18 4 12 6 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 0 0 0 0 0 0 0 8 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 0 178 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -18.5 11.3 40.5 11.0 2 6 A D + 0 0 142 2,-0.1 0, 0.0 3,-0.0 0, 0.0 0.303 360.0 143.5-108.9 4.7 9.6 38.4 8.4 3 7 A L - 0 0 62 1,-0.1 33,-0.1 33,-0.0 32,-0.1 -0.190 59.0-115.0 -45.9 124.4 11.4 35.3 9.7 4 8 A I - 0 0 31 31,-0.3 2,-0.2 1,-0.1 -1,-0.1 -0.487 34.0-119.3 -67.7 132.1 8.9 32.4 9.5 5 9 A P - 0 0 98 0, 0.0 -1,-0.1 0, 0.0 119,-0.0 -0.467 28.8 -96.6 -77.0 145.6 8.0 31.2 13.0 6 10 A A - 0 0 36 -2,-0.2 3,-0.1 1,-0.1 146,-0.1 -0.339 47.6-116.1 -56.9 133.5 8.7 27.6 14.2 7 11 A P - 0 0 6 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.263 35.2 -89.5 -70.6 158.6 5.5 25.6 13.8 8 12 A P > - 0 0 63 0, 0.0 3,-2.9 0, 0.0 4,-0.3 -0.509 36.8-120.6 -69.9 139.6 3.8 24.1 16.8 9 13 A L G > S+ 0 0 60 1,-0.3 3,-1.8 2,-0.2 -3,-0.0 0.714 109.3 73.0 -51.9 -23.8 5.2 20.6 17.5 10 14 A S G 3 S+ 0 0 57 1,-0.3 -1,-0.3 293,-0.0 0, 0.0 0.664 93.6 56.9 -66.9 -13.7 1.7 19.1 17.1 11 15 A K G < S+ 0 0 112 -3,-2.9 -1,-0.3 1,-0.1 -2,-0.2 0.510 91.3 80.0 -92.3 -8.1 2.2 19.8 13.4 12 16 A V S < S- 0 0 3 -3,-1.8 -1,-0.1 -4,-0.3 103,-0.0 -0.796 76.8-145.4-107.5 94.0 5.4 17.7 13.2 13 17 A P - 0 0 46 0, 0.0 2,-0.4 0, 0.0 290,-0.1 -0.025 9.3-133.9 -50.8 154.1 4.5 14.0 13.0 14 18 A L - 0 0 24 288,-0.1 2,-0.5 73,-0.0 90,-0.3 -0.951 20.4-113.8-116.6 131.1 6.7 11.4 14.6 15 19 A Q > - 0 0 20 88,-2.8 3,-0.7 -2,-0.4 90,-0.1 -0.514 41.4-134.1 -63.1 116.9 7.9 8.2 12.9 16 20 A Q T 3 S+ 0 0 32 -2,-0.5 3,-0.1 262,-0.3 -1,-0.1 -0.428 81.8 17.3 -74.3 151.5 6.1 5.5 15.0 17 21 A N T 3 S- 0 0 22 1,-0.2 -1,-0.2 -2,-0.1 69,-0.1 0.855 89.0-160.0 55.6 38.0 7.9 2.4 16.2 18 22 A F < - 0 0 20 -3,-0.7 2,-0.7 67,-0.3 -1,-0.2 -0.232 6.7-152.0 -51.6 129.6 11.2 4.2 15.5 19 23 A Q >> - 0 0 79 1,-0.2 3,-2.0 -3,-0.1 4,-1.5 -0.878 9.6-169.9-110.2 100.6 14.0 1.8 15.2 20 24 A D H 3> S+ 0 0 44 -2,-0.7 4,-0.8 1,-0.3 -1,-0.2 0.815 86.7 56.5 -59.4 -30.6 17.3 3.4 16.3 21 25 A N H 34 S+ 0 0 86 1,-0.2 -1,-0.3 2,-0.2 -2,-0.0 0.317 111.0 43.3 -85.7 9.7 19.4 0.5 15.0 22 26 A Q H <4 S+ 0 0 87 -3,-2.0 -1,-0.2 3,-0.0 -2,-0.2 0.512 108.9 55.4-120.9 -20.9 17.9 0.8 11.5 23 27 A F H < S+ 0 0 1 -4,-1.5 29,-0.2 83,-0.0 -2,-0.2 0.638 90.5 103.6 -85.0 -15.2 18.1 4.7 11.2 24 28 A H < + 0 0 86 -4,-0.8 29,-0.2 -5,-0.2 2,-0.1 0.042 55.9 47.8 -59.4 171.5 21.8 4.5 12.0 25 29 A G E S-A 52 0A 25 27,-3.1 27,-2.7 2,-0.0 2,-0.3 -0.470 94.6 -18.7 95.3-167.1 24.5 4.9 9.3 26 30 A K E -A 51 0A 54 25,-0.2 2,-0.4 -2,-0.1 25,-0.2 -0.614 50.5-177.8 -89.1 135.8 25.1 7.4 6.6 27 31 A W E -A 50 0A 0 23,-2.5 23,-2.6 -2,-0.3 2,-0.4 -0.988 17.0-142.4-130.7 140.8 22.6 9.7 5.1 28 32 A Y E -AB 49 131A 24 103,-3.0 103,-1.9 -2,-0.4 2,-1.2 -0.824 23.6-120.9-100.1 140.3 23.0 12.2 2.3 29 33 A V E + B 0 130A 0 19,-2.4 19,-0.3 -2,-0.4 101,-0.2 -0.697 42.9 162.5 -83.8 98.8 21.2 15.6 2.5 30 34 A V E + 0 0 8 99,-1.6 2,-0.3 -2,-1.2 -1,-0.2 0.815 67.5 18.4 -85.1 -35.2 19.1 15.5 -0.6 31 35 A G E - B 0 129A 0 98,-1.9 98,-2.5 -3,-0.2 2,-0.4 -0.997 63.5-173.5-140.2 143.9 16.7 18.2 0.4 32 36 A L E +CB 159 128A 14 127,-2.9 127,-2.9 -2,-0.3 2,-0.3 -0.986 6.6 173.2-142.0 128.0 16.9 21.0 3.0 33 37 A A E +CB 158 127A 0 94,-3.2 94,-3.7 -2,-0.4 2,-0.3 -0.976 14.2 134.2-133.7 146.6 14.2 23.4 4.1 34 38 A G E > - B 0 126A 1 123,-1.8 3,-0.6 -2,-0.3 92,-0.2 -0.962 61.9 -97.3-179.6 164.2 14.1 26.0 6.9 35 39 A N T 3 S+ 0 0 8 90,-1.6 -31,-0.3 -2,-0.3 91,-0.1 0.635 125.4 43.0 -71.7 -10.1 13.2 29.5 8.0 36 40 A R T 3 S+ 0 0 138 89,-0.5 2,-0.4 121,-0.1 -1,-0.2 0.512 93.0 101.4-107.7 -8.5 16.9 30.6 7.5 37 41 A I < - 0 0 32 -3,-0.6 2,-0.5 120,-0.2 -3,-0.2 -0.633 49.0-177.4 -80.6 128.3 17.3 28.7 4.2 38 42 A L - 0 0 121 -2,-0.4 119,-0.2 119,-0.1 2,-0.2 -0.972 23.2-130.4-129.5 117.4 17.1 30.9 1.2 39 43 A R + 0 0 114 117,-3.7 2,-0.3 -2,-0.5 120,-0.1 -0.464 30.3 170.3 -69.3 130.7 17.4 29.3 -2.3 40 44 A D > - 0 0 78 -2,-0.2 3,-2.0 3,-0.2 -2,-0.0 -0.832 18.5-167.6-143.8 99.9 19.9 31.0 -4.6 41 45 A D T 3 S+ 0 0 109 -2,-0.3 -1,-0.1 1,-0.3 -2,-0.0 0.610 89.1 63.8 -64.7 -11.6 20.6 29.1 -7.9 42 46 A Q T 3 S+ 0 0 161 1,-0.3 -1,-0.3 0, 0.0 -2,-0.0 0.650 114.7 33.1 -84.9 -15.1 23.6 31.4 -8.5 43 47 A H S < S- 0 0 138 -3,-2.0 -1,-0.3 2,-0.0 -3,-0.2 -0.562 85.5-169.7-136.8 68.3 25.1 29.8 -5.3 44 48 A P - 0 0 77 0, 0.0 2,-0.4 0, 0.0 -3,-0.1 -0.264 23.9-118.3 -60.9 148.1 23.9 26.2 -5.1 45 49 A M - 0 0 67 115,-0.1 117,-2.9 1,-0.0 2,-0.2 -0.719 25.3-123.6 -89.0 136.5 24.6 24.4 -1.9 46 50 A N B -j 162 0B 78 -2,-0.4 2,-0.1 115,-0.2 21,-0.0 -0.514 30.2-105.7 -78.4 146.6 26.8 21.3 -2.1 47 51 A M - 0 0 2 115,-2.7 20,-0.3 -2,-0.2 2,-0.3 -0.413 41.7-175.4 -69.0 146.3 25.5 18.1 -0.8 48 52 A Y - 0 0 48 -19,-0.3 -19,-2.4 18,-0.1 2,-0.3 -0.858 14.8-124.7-134.6 172.7 26.9 16.9 2.5 49 53 A A E -AD 28 65A 0 16,-2.2 16,-2.8 -2,-0.3 2,-0.4 -0.878 9.0-158.7-125.5 156.7 26.5 13.8 4.7 50 54 A T E -AD 27 64A 5 -23,-2.6 -23,-2.5 -2,-0.3 2,-0.5 -1.000 9.6-156.8-133.7 131.9 25.5 13.0 8.2 51 55 A I E -AD 26 63A 34 12,-3.1 12,-2.5 -2,-0.4 2,-0.7 -0.950 0.7-159.4-115.8 125.3 26.4 9.7 10.0 52 56 A Y E -AD 25 62A 4 -27,-2.7 -27,-3.1 -2,-0.5 2,-0.7 -0.897 9.9-175.3-106.4 108.2 24.4 8.4 12.9 53 57 A E E - D 0 61A 104 8,-2.4 8,-2.4 -2,-0.7 2,-0.2 -0.908 22.7-132.8-109.9 111.1 26.3 5.9 15.0 54 58 A L E - D 0 60A 47 -2,-0.7 6,-0.2 6,-0.2 2,-0.1 -0.421 21.7-150.5 -64.2 124.3 24.3 4.3 17.8 55 59 A K > - 0 0 49 4,-3.4 3,-1.6 -2,-0.2 -1,-0.1 -0.416 29.2-101.6 -91.2 170.0 26.1 4.3 21.2 56 60 A E T 3 S+ 0 0 173 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.802 121.5 54.6 -62.0 -29.8 25.7 1.8 24.0 57 61 A D T 3 S- 0 0 71 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.159 121.6-104.9 -91.5 19.2 23.5 4.2 26.0 58 62 A K S < S+ 0 0 100 -3,-1.6 2,-0.2 1,-0.3 -2,-0.1 0.560 85.0 122.7 70.3 9.7 21.1 4.6 23.0 59 63 A S - 0 0 3 21,-0.1 -4,-3.4 22,-0.1 2,-0.4 -0.508 59.2-120.4 -91.2 167.7 22.4 8.1 22.2 60 64 A Y E -DE 54 79A 0 19,-2.5 19,-2.1 -6,-0.2 2,-0.8 -0.916 3.7-145.3-116.2 140.9 23.9 8.9 18.8 61 65 A N E -DE 53 78A 58 -8,-2.4 -8,-2.4 -2,-0.4 2,-0.7 -0.919 29.7-160.8 -95.7 113.8 27.3 10.1 17.8 62 66 A V E -DE 52 77A 7 15,-3.4 15,-2.0 -2,-0.8 2,-0.5 -0.884 9.1-172.3-107.0 112.0 26.3 12.4 14.8 63 67 A T E -DE 51 76A 15 -12,-2.5 -12,-3.1 -2,-0.7 2,-0.5 -0.878 7.7-159.5-107.4 128.7 29.0 13.2 12.4 64 68 A S E -DE 50 75A 28 11,-2.6 11,-1.9 -2,-0.5 2,-0.5 -0.903 3.9-161.2-105.7 131.8 28.6 15.7 9.6 65 69 A V E +DE 49 74A 1 -16,-2.8 -16,-2.2 -2,-0.5 2,-0.3 -0.964 16.3 176.2-116.2 118.4 31.0 15.6 6.6 66 70 A I E - E 0 73A 61 7,-2.4 7,-3.1 -2,-0.5 2,-0.5 -0.926 24.7-133.6-125.7 146.1 31.2 18.7 4.5 67 71 A S E + E 0 72A 20 -2,-0.3 2,-0.3 -20,-0.3 5,-0.2 -0.877 38.8 143.6-102.4 128.3 33.3 19.7 1.5 68 72 A S E > + E 0 71A 30 3,-1.9 3,-1.8 -2,-0.5 -2,-0.1 -0.935 63.4 3.2-161.7 135.7 34.9 23.2 1.4 69 73 A H T 3 S- 0 0 162 1,-0.3 3,-0.1 -2,-0.3 -2,-0.0 0.831 123.5 -62.4 57.2 37.1 38.2 24.6 0.1 70 74 A K T 3 S+ 0 0 199 1,-0.3 -1,-0.3 96,-0.0 2,-0.3 0.624 118.6 105.5 66.5 12.0 39.3 21.3 -1.4 71 75 A K E < S-E 68 0A 151 -3,-1.8 -3,-1.9 95,-0.1 2,-0.6 -0.789 71.1-123.3-120.0 163.7 39.3 19.9 2.2 72 76 A a E -E 67 0A 63 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.2 -0.939 24.6-156.4-110.9 121.4 36.9 17.5 4.1 73 77 A E E -E 66 0A 91 -7,-3.1 -7,-2.4 -2,-0.6 2,-0.5 -0.856 6.1-167.0-104.3 128.3 35.5 18.9 7.3 74 78 A Y E +E 65 0A 130 -2,-0.5 2,-0.3 -9,-0.2 -9,-0.2 -0.939 9.7 172.8-115.5 128.2 34.2 16.7 10.1 75 79 A T E -E 64 0A 79 -11,-1.9 -11,-2.6 -2,-0.5 2,-0.4 -0.959 13.8-151.9-132.0 150.1 32.1 17.9 13.0 76 80 A I E +E 63 0A 123 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.953 14.7 173.1-129.1 147.9 30.4 15.9 15.7 77 81 A A E -E 62 0A 32 -15,-2.0 -15,-3.4 -2,-0.4 2,-0.5 -0.956 27.6-126.6-142.5 155.5 27.3 16.3 17.9 78 82 A T E -E 61 0A 46 -2,-0.3 13,-2.5 -17,-0.2 2,-0.7 -0.940 14.5-156.4-111.1 122.1 25.6 14.0 20.4 79 83 A F E -EF 60 90A 12 -19,-2.1 -19,-2.5 -2,-0.5 11,-0.2 -0.868 12.1-159.9 -99.3 111.5 21.9 13.3 20.0 80 84 A V E - 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