==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIPOCALIN 10-AUG-01 1GKA . COMPND 2 MOLECULE: CRUSTACYANIN A1 SUBUNIT; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMARUS GAMMARUS; . AUTHOR M.CIANCI,P.J.RIZKALLAH,A.OLCZAK,J.RAFTERY,N.E.CHAYEN, . 354 2 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17731.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 235 66.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 122 34.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.1 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 0.3 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 . 48 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 1 0 0 0 2 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 2 4 4 9 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 2 A K 0 0 109 0, 0.0 280,-0.5 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 -18.7 27.1 84.9 21.4 2 3 A I - 0 0 93 278,-0.1 280,-0.1 1,-0.1 4,-0.0 -0.555 360.0-105.4 -67.0 124.6 30.1 86.3 19.4 3 4 A P > - 0 0 53 0, 0.0 3,-1.1 0, 0.0 -1,-0.1 -0.039 14.5-124.3 -52.4 153.6 33.1 85.4 21.7 4 5 A N T 3 S+ 0 0 169 1,-0.2 -2,-0.1 -3,-0.1 0, 0.0 0.788 110.1 58.5 -66.1 -27.6 34.8 88.2 23.6 5 6 A F T 3 S+ 0 0 43 2,-0.1 2,-1.0 1,-0.1 -1,-0.2 0.499 80.0 95.9 -81.0 -5.5 38.1 87.2 22.1 6 7 A V < + 0 0 27 -3,-1.1 123,-0.2 123,-0.1 -1,-0.1 -0.813 62.8 165.6 -91.9 106.7 36.9 87.8 18.6 7 8 A V E -A 128 0A 60 121,-2.3 121,-1.2 -2,-1.0 -2,-0.1 -0.837 42.2 -83.9-127.5 155.0 38.1 91.2 17.9 8 9 A P E S+A 127 0A 90 0, 0.0 119,-0.2 0, 0.0 2,-0.2 -0.275 82.6 61.0 -57.9 139.3 38.7 93.9 15.2 9 10 A G S S- 0 0 35 117,-2.5 2,-0.3 120,-0.0 -2,-0.0 -0.615 74.0 -87.1 130.7 169.4 42.1 93.5 13.5 10 11 A K - 0 0 175 -2,-0.2 2,-0.1 112,-0.1 118,-0.1 -0.729 40.3-107.2-109.1 161.5 44.3 91.2 11.3 11 12 A a - 0 0 20 -2,-0.3 2,-0.2 1,-0.1 -1,-0.1 -0.456 47.8-100.2 -80.2 167.0 46.7 88.6 12.5 12 13 A A - 0 0 29 144,-0.1 2,-1.0 -2,-0.1 -1,-0.1 -0.514 27.7-108.4 -91.6 157.4 50.3 89.6 12.1 13 14 A S + 0 0 131 -2,-0.2 2,-0.3 -3,-0.1 -1,-0.1 -0.716 42.8 175.5 -84.6 103.1 52.6 88.6 9.4 14 15 A V - 0 0 30 -2,-1.0 2,-1.4 142,-0.1 3,-0.2 -0.756 40.1-114.6-102.1 155.3 55.1 86.1 10.9 15 16 A D > + 0 0 99 -2,-0.3 4,-1.6 1,-0.2 5,-0.1 -0.694 45.3 168.4 -89.1 86.8 57.6 84.4 8.6 16 17 A R H > + 0 0 73 -2,-1.4 4,-2.6 1,-0.2 -1,-0.2 0.758 67.0 59.2 -74.0 -25.8 56.3 80.9 9.0 17 18 A N H > S+ 0 0 114 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.889 105.6 47.2 -67.8 -44.6 58.2 79.4 6.2 18 19 A K H >> S+ 0 0 123 2,-0.2 4,-1.8 1,-0.2 3,-0.5 0.950 115.8 46.1 -58.6 -53.8 61.6 80.3 7.6 19 20 A L H 3X S+ 0 0 21 -4,-1.6 4,-3.3 1,-0.3 3,-0.3 0.912 110.1 54.7 -56.0 -47.4 60.5 79.0 11.0 20 21 A W H 3X S+ 0 0 63 -4,-2.6 4,-1.5 1,-0.2 -1,-0.3 0.802 110.0 45.2 -61.6 -29.7 59.1 75.9 9.5 21 22 A A H << S+ 0 0 65 -4,-1.5 -1,-0.2 -3,-0.5 -2,-0.2 0.805 114.7 46.1 -84.4 -31.4 62.3 75.0 7.8 22 23 A E H < S+ 0 0 101 -4,-1.8 4,-0.4 -3,-0.3 -2,-0.2 0.908 121.1 43.9 -71.9 -44.2 64.5 75.7 10.8 23 24 A Q H < S+ 0 0 10 -4,-3.3 3,-0.3 -5,-0.2 -2,-0.2 0.665 95.6 67.7 -80.5 -20.8 62.1 73.7 12.8 24 25 A T S < S+ 0 0 53 -4,-1.5 3,-0.5 1,-0.2 -1,-0.2 0.806 96.2 53.6 -73.9 -29.8 61.1 70.7 11.0 25 26 A P S S+ 0 0 98 0, 0.0 2,-0.5 0, 0.0 3,-0.2 0.795 111.1 47.8 -71.2 -30.9 64.4 68.8 11.1 26 27 A N + 0 0 74 -4,-0.4 -2,-0.1 -3,-0.3 -4,-0.0 -0.556 67.3 128.6-109.6 63.5 64.6 69.2 14.9 27 28 A R > + 0 0 26 -3,-0.5 3,-0.5 -2,-0.5 4,-0.3 0.613 69.0 57.8 -97.3 -10.4 61.2 68.1 16.0 28 29 A N G > S+ 0 0 110 -3,-0.2 3,-1.5 1,-0.2 -1,-0.2 0.819 92.0 69.7 -85.2 -28.9 62.4 65.6 18.5 29 30 A S G 3 S+ 0 0 61 1,-0.3 -1,-0.2 3,-0.0 -2,-0.1 0.395 97.5 57.2 -65.0 8.8 64.3 68.3 20.3 30 31 A Y G < S+ 0 0 3 -3,-0.5 -1,-0.3 2,-0.1 25,-0.2 0.694 81.4 94.5-113.8 -21.2 60.9 69.5 21.3 31 32 A A < + 0 0 20 -3,-1.5 2,-0.4 -4,-0.3 25,-0.2 0.072 58.5 77.9 -57.3-179.2 59.5 66.5 23.0 32 33 A G E S-B 55 0A 31 23,-2.7 23,-1.5 2,-0.1 2,-0.4 -0.877 91.7 -48.7 115.6-155.6 59.9 66.5 26.7 33 34 A V E -B 54 0A 40 -2,-0.4 2,-0.4 21,-0.3 21,-0.3 -0.976 46.2-166.4-125.3 142.6 57.9 68.4 29.3 34 35 A W E -B 53 0A 0 19,-3.8 19,-2.6 -2,-0.4 2,-0.3 -0.998 10.5-147.4-128.8 133.9 57.2 72.1 29.0 35 36 A Y E -BC 52 136A 28 101,-2.9 101,-3.0 -2,-0.4 2,-0.8 -0.726 26.4-117.2 -93.8 149.3 56.0 74.1 31.9 36 37 A Q E - C 0 135A 0 15,-2.0 99,-0.2 -2,-0.3 130,-0.2 -0.780 30.3-176.8 -88.0 115.7 53.7 77.0 31.0 37 38 A F E - 0 0 17 97,-2.7 129,-1.6 -2,-0.8 2,-0.3 0.914 62.4 -30.5 -78.2 -42.4 55.4 80.2 32.0 38 39 A A E -DC 165 134A 3 96,-0.8 96,-1.2 127,-0.3 -1,-0.3 -0.890 56.4-162.9-171.8 148.3 52.6 82.7 31.1 39 40 A L E - C 0 133A 14 125,-1.0 125,-0.5 -2,-0.3 94,-0.2 -0.993 28.0-111.4-139.7 146.7 49.8 83.0 28.5 40 41 A T S S- 0 0 0 92,-1.2 123,-0.2 -2,-0.3 92,-0.1 -0.574 71.1 -64.6 -75.3 140.8 47.6 85.8 27.1 41 42 A N + 0 0 126 121,-0.8 -1,-0.2 -2,-0.2 91,-0.1 0.176 69.1 173.3 -24.4 126.4 44.0 85.3 28.2 42 43 A N > - 0 0 20 -3,-0.1 3,-2.7 3,-0.1 -1,-0.1 -0.633 29.5-157.6-153.3 92.4 42.8 82.0 26.6 43 44 A P T 3 S+ 0 0 63 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.550 88.5 67.7 -45.0 -9.1 39.5 80.4 27.4 44 45 A Y T 3 S+ 0 0 121 1,-0.1 2,-1.1 2,-0.0 3,-0.1 0.594 75.2 92.1 -93.3 -4.1 40.7 77.0 26.2 45 46 A Q < + 0 0 29 -3,-2.7 -3,-0.1 1,-0.2 -1,-0.1 -0.754 46.2 173.4 -84.8 99.8 43.1 76.6 29.1 46 47 A L + 0 0 79 -2,-1.1 2,-0.6 1,-0.1 25,-0.5 0.525 58.9 84.8 -88.9 -1.9 41.0 74.8 31.6 47 48 A I E - E 0 70A 1 23,-0.2 23,-0.3 1,-0.1 4,-0.1 -0.878 56.8-175.9-101.5 108.3 44.2 74.3 33.8 48 49 A E E + 0 0 68 21,-1.2 119,-0.6 -2,-0.6 2,-0.3 0.846 60.7 9.9 -76.2 -40.1 44.8 77.4 36.0 49 50 A K E S+fE 167 69A 92 20,-1.7 20,-3.1 117,-0.2 -1,-0.2 -0.991 112.3 30.6-145.7 155.3 48.0 76.6 37.7 50 51 A b E S- 0 0 4 117,-2.0 2,-0.4 -2,-0.3 17,-0.1 0.715 70.4-172.5 73.0 24.2 50.9 74.2 37.7 51 52 A V E + 0 0 0 -15,-0.2 -15,-2.0 -4,-0.1 2,-0.6 -0.327 6.6 179.5 -54.2 104.5 50.5 73.7 34.0 52 53 A R E -BE 35 67A 8 15,-3.0 15,-1.5 -2,-0.4 2,-0.7 -0.924 7.1-168.2-119.8 102.9 52.8 70.8 33.1 53 54 A N E -BE 34 66A 3 -19,-2.6 -19,-3.8 -2,-0.6 2,-0.8 -0.830 2.2-165.1 -94.3 111.5 52.6 70.0 29.4 54 55 A E E -B 33 0A 89 11,-3.3 11,-0.5 -2,-0.7 2,-0.4 -0.820 4.9-161.3-108.3 103.0 54.4 66.7 28.5 55 56 A Y E -B 32 0A 6 -23,-1.5 -23,-2.7 -2,-0.8 2,-0.6 -0.588 6.7-169.0 -83.6 131.8 55.1 66.2 24.9 56 57 A S E -G 63 0A 63 7,-1.0 7,-1.8 -2,-0.4 2,-0.1 -0.893 10.8-153.8-123.1 108.6 55.8 62.8 23.4 57 58 A F E -G 62 0A 38 -2,-0.6 5,-0.2 5,-0.2 -29,-0.0 -0.437 15.0-178.3 -77.3 149.2 57.1 62.7 19.8 58 59 A D - 0 0 106 3,-1.2 -1,-0.1 -2,-0.1 4,-0.1 0.356 62.7 -84.2-128.1 4.3 56.5 59.6 17.6 59 60 A G S S+ 0 0 54 2,-0.1 -32,-0.1 -32,-0.1 3,-0.1 -0.366 120.0 31.3 126.7 -49.7 58.3 60.7 14.4 60 61 A K S S+ 0 0 136 1,-0.3 2,-0.3 -33,-0.0 -3,-0.0 0.845 124.1 6.4-100.7 -65.2 55.4 62.7 12.7 61 62 A Q - 0 0 40 22,-0.1 -3,-1.2 -5,-0.1 -1,-0.3 -0.837 70.0-117.8-124.7 163.0 53.3 64.3 15.4 62 63 A F E -GH 57 82A 2 20,-2.7 20,-1.8 -2,-0.3 2,-0.6 -0.719 13.4-142.3 -99.4 158.2 53.4 64.7 19.2 63 64 A V E -GH 56 81A 57 -7,-1.8 -7,-1.0 -2,-0.3 18,-0.3 -0.938 21.6-148.8-118.6 112.6 50.9 63.5 21.8 64 65 A I E - H 0 80A 0 16,-0.8 16,-1.8 -2,-0.6 2,-0.4 -0.409 17.7-173.7 -87.7 152.7 50.3 65.8 24.7 65 66 A K E - H 0 79A 89 -11,-0.5 -11,-3.3 14,-0.2 2,-0.4 -0.966 17.8-168.8-138.1 116.1 49.4 65.0 28.3 66 67 A S E +EH 53 78A 3 12,-2.8 12,-3.3 -2,-0.4 2,-0.3 -0.951 7.7 175.9-119.4 135.4 48.7 68.2 30.3 67 68 A T E +EH 52 77A 6 -15,-1.5 -15,-3.0 -2,-0.4 2,-0.3 -0.954 20.9 97.7-140.4 154.6 48.3 68.5 34.1 68 69 A G E S- H 0 76A 0 8,-1.1 8,-3.1 -2,-0.3 2,-0.5 -0.975 70.5 -48.1 162.2-158.1 47.8 71.0 36.8 69 70 A I E -EH 49 75A 26 -20,-3.1 -20,-1.7 -2,-0.3 -21,-1.2 -0.941 48.7-130.0-116.6 134.0 44.8 72.3 38.8 70 71 A A E -E 47 0A 10 4,-2.8 -23,-0.2 -2,-0.5 -21,-0.1 0.294 30.5-104.7 -56.2-173.6 41.6 73.4 37.3 71 72 A Y S S+ 0 0 150 -25,-0.5 -1,-0.1 1,-0.2 -24,-0.1 0.801 120.3 65.7 -88.4 -27.6 40.0 76.7 38.2 72 73 A D S S- 0 0 119 1,-0.1 -1,-0.2 2,-0.1 3,-0.1 0.833 122.4-103.9 -59.6 -31.8 37.6 74.8 40.3 73 74 A G S S+ 0 0 52 1,-0.4 -1,-0.1 0, 0.0 -2,-0.1 -0.020 82.4 111.8 129.3 -29.0 40.4 73.8 42.6 74 75 A N S S- 0 0 104 1,-0.1 -4,-2.8 -5,-0.1 2,-0.4 -0.089 73.9 -91.4 -74.7 171.1 40.9 70.2 41.5 75 76 A L E -H 69 0A 81 -6,-0.3 2,-0.4 -3,-0.1 -6,-0.2 -0.683 45.1-166.6 -81.6 129.3 43.6 68.2 39.7 76 77 A L E -H 68 0A 48 -8,-3.1 -8,-1.1 -2,-0.4 2,-0.5 -0.971 16.1-166.5-127.3 130.5 43.0 68.0 36.0 77 78 A K E -H 67 0A 68 -2,-0.4 2,-0.4 -10,-0.2 -10,-0.2 -0.974 12.8-172.8-116.6 123.8 44.6 65.9 33.2 78 79 A R E -H 66 0A 39 -12,-3.3 -12,-2.8 -2,-0.5 2,-0.3 -0.967 10.7-147.9-117.9 126.8 44.0 67.0 29.6 79 80 A N E +H 65 0A 75 -2,-0.4 18,-2.0 -14,-0.2 2,-0.2 -0.711 27.6 152.7 -92.4 139.9 45.0 65.0 26.5 80 81 A G E -H 64 0A 5 -16,-1.8 -16,-0.8 -2,-0.3 2,-0.3 -0.819 30.6-138.7-150.3-175.2 46.0 66.6 23.1 81 82 A K E -H 63 0A 85 -18,-0.3 14,-3.2 -2,-0.2 2,-0.4 -0.961 1.5-161.8-152.3 145.2 48.1 66.2 19.9 82 83 A L E +HI 62 94A 0 -20,-1.8 -20,-2.7 -2,-0.3 12,-0.2 -0.948 29.6 161.8-129.8 103.6 50.2 68.7 18.0 83 84 A Y E - I 0 93A 31 10,-1.5 10,-2.3 -2,-0.4 -22,-0.1 -0.701 48.4 -81.1-119.8 169.2 50.7 67.4 14.5 84 85 A P E - I 0 92A 36 0, 0.0 8,-0.3 0, 0.0 4,-0.1 -0.491 64.1 -82.5 -73.7 145.8 51.7 69.2 11.4 85 86 A N > - 0 0 22 6,-2.2 3,-0.9 4,-0.2 7,-0.1 -0.109 36.9-141.5 -45.9 137.2 48.9 71.2 9.6 86 87 A P T 3 S+ 0 0 71 0, 0.0 -1,-0.1 0, 0.0 6,-0.0 0.408 93.3 58.2 -91.8 9.6 46.9 69.1 7.5 87 88 A F T 3 S- 0 0 92 2,-0.1 -2,-0.1 0, 0.0 0, 0.0 -0.088 120.5-101.1-117.1 22.1 46.2 71.3 4.5 88 89 A G S < S+ 0 0 65 -3,-0.9 -3,-0.1 1,-0.2 0, 0.0 0.547 70.3 151.3 71.8 9.3 49.9 71.7 4.1 89 90 A E - 0 0 44 1,-0.1 2,-1.5 2,-0.1 -4,-0.2 -0.339 58.5-106.1 -69.2 158.3 50.4 75.1 5.7 90 91 A P S S+ 0 0 23 0, 0.0 2,-0.3 0, 0.0 -70,-0.2 -0.372 93.0 62.6 -81.7 61.5 53.8 75.7 7.3 91 92 A H S S- 0 0 13 -2,-1.5 -6,-2.2 14,-0.1 2,-0.2 -0.975 82.7-103.6-168.5 159.8 52.8 75.4 11.0 92 93 A L E -IJ 84 104A 4 12,-0.8 12,-2.3 -2,-0.3 2,-0.4 -0.558 23.8-133.3 -95.9 169.8 51.4 72.8 13.2 93 94 A S E -IJ 83 103A 5 -10,-2.3 -10,-1.5 10,-0.2 2,-0.4 -0.948 16.2-146.8-113.9 137.9 47.8 72.5 14.4 94 95 A I E -IJ 82 102A 36 8,-2.8 8,-2.0 -2,-0.4 2,-0.4 -0.896 18.3-179.7-109.2 136.5 47.2 71.8 18.1 95 96 A D - 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0 0 84 -2,-0.5 3,-0.8 0, 0.0 -122,-0.0 -0.311 69.0 -55.9-127.8-151.9 5.5 66.7 0.3 349 168 B A T 3 S+ 0 0 107 1,-0.2 -2,-0.0 -2,-0.1 0, 0.0 0.875 123.1 64.1 -63.4 -36.9 2.4 65.0 1.5 350 169 B E T 3 S+ 0 0 109 2,-0.0 -1,-0.2 0, 0.0 -3,-0.0 0.732 77.4 121.0 -62.9 -23.1 4.1 64.2 4.8 351 170 B e < - 0 0 24 -3,-0.8 2,-0.3 1,-0.1 -124,-0.1 0.020 37.4-175.2 -53.3 144.4 4.4 67.8 5.9 352 171 B V - 0 0 66 -125,-0.1 2,-1.4 0, 0.0 3,-0.3 -0.859 8.9-161.9-139.4 101.1 3.0 69.3 9.0 353 172 B Y + 0 0 68 -2,-0.3 -125,-0.0 1,-0.2 -123,-0.0 -0.570 36.6 138.1 -88.3 81.4 3.4 73.0 9.4 354 173 B R 0 0 185 -2,-1.4 -1,-0.2 -125,-0.1 -124,-0.0 0.761 360.0 360.0 -92.3 -27.6 2.8 73.7 13.2 355 174 B A 0 0 47 -3,-0.3 -125,-0.1 -126,-0.1 -109,-0.1 0.003 360.0 360.0 -35.6 360.0 5.6 76.2 13.9