==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METAL BINDING PROTEIN 06-JUL-05 2CYF . COMPND 2 MOLECULE: LECTIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CANAVALIA MARITIMA; . AUTHOR P.DELATORRE,B.A.M.ROCHA,E.P.SOUSA,C.A.A.GADELHA,W.F.AZEVEDO . 461 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17162.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 308 66.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 192 41.6 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 . 8 1.7 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 . 2 0.4 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 . 47 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 8 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.9 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 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 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 2 6 0 2 7 2 8 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 1 0 0 0 1 1 0 0 0 0 0 1 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 0 125 0, 0.0 213,-0.0 0, 0.0 227,-0.0 0.000 360.0 360.0 360.0 156.4 4.7 -0.7 -2.3 2 2 A D - 0 0 43 213,-0.2 2,-0.5 225,-0.1 208,-0.0 -0.188 360.0-123.3 -52.9 161.8 7.7 -0.9 0.0 3 3 A T - 0 0 35 2,-0.0 208,-0.9 225,-0.0 2,-0.4 -0.974 35.1-167.7-107.8 125.8 11.1 0.2 -1.3 4 4 A I E +A 210 0A 2 -2,-0.5 26,-3.0 206,-0.2 2,-0.4 -0.960 24.1 179.6-123.7 132.0 13.6 -2.6 -0.9 5 5 A V E +AB 209 29A 4 204,-2.5 204,-2.7 -2,-0.4 2,-0.3 -0.999 30.2 168.5-116.1 131.8 17.3 -2.9 -1.2 6 6 A A E -AB 208 28A 1 22,-3.1 22,-3.9 -2,-0.4 2,-0.5 -0.980 41.0-146.2-146.3 152.1 18.4 -6.4 -0.5 7 7 A V E -AB 207 27A 1 200,-2.9 200,-2.5 -2,-0.3 2,-0.4 -0.996 33.9-157.5-110.8 118.1 21.2 -8.8 -0.6 8 8 A E E -AB 206 26A 0 18,-2.3 18,-2.3 -2,-0.5 2,-0.7 -0.806 23.5-159.5-104.2 136.8 19.7 -12.2 -1.4 9 9 A L E -AB 205 25A 0 196,-3.3 196,-1.9 -2,-0.4 2,-0.9 -0.950 29.2-167.9-105.3 93.6 21.2 -15.6 -0.7 10 10 A D E +AB 204 24A 2 14,-3.0 14,-2.3 -2,-0.7 194,-0.3 -0.807 18.6 177.7-101.7 104.7 19.0 -17.2 -3.2 11 11 A T + 0 0 2 192,-1.0 193,-0.2 -2,-0.9 -1,-0.2 0.576 64.3 59.7 -82.4 -10.7 19.1 -20.9 -2.9 12 12 A Y S S- 0 0 58 191,-0.9 2,-0.5 10,-0.1 -1,-0.1 -0.960 76.7-134.1-130.1 116.7 16.6 -21.7 -5.6 13 13 A P - 0 0 40 0, 0.0 2,-0.7 0, 0.0 8,-0.1 -0.570 19.8-178.7 -73.0 116.5 16.9 -20.8 -9.2 14 14 A N > > - 0 0 24 -2,-0.5 3,-1.7 6,-0.2 5,-1.7 -0.840 7.4-178.7-109.5 85.4 13.6 -19.4 -10.6 15 15 A T G > 5S+ 0 0 89 -2,-0.7 3,-1.0 1,-0.3 -1,-0.1 0.686 72.3 61.7 -74.8 -13.7 14.8 -18.8 -14.1 16 16 A D G 3 5S+ 0 0 130 1,-0.3 -1,-0.3 2,-0.1 -2,-0.0 0.458 103.9 50.4 -94.7 5.0 11.6 -17.3 -15.4 17 17 A I G < 5S- 0 0 3 -3,-1.7 -1,-0.3 2,-0.1 -2,-0.2 0.031 130.4 -98.5-109.7 21.4 11.9 -14.4 -13.0 18 18 A G T < 5S+ 0 0 51 -3,-1.0 -3,-0.2 1,-0.3 -2,-0.1 0.487 72.1 149.0 84.3 3.6 15.5 -14.0 -14.3 19 19 A D < - 0 0 8 -5,-1.7 -1,-0.3 1,-0.1 -2,-0.1 -0.397 55.4-106.8 -54.7 149.3 17.4 -15.8 -11.6 20 20 A P - 0 0 23 0, 0.0 2,-1.1 0, 0.0 -6,-0.2 -0.278 38.7 -98.3 -68.5 168.5 20.5 -17.4 -13.0 21 21 A S S S+ 0 0 90 -8,-0.1 -2,-0.0 -6,-0.1 18,-0.0 -0.272 101.6 51.4 -90.9 48.5 20.3 -21.2 -13.3 22 22 A Y S S- 0 0 83 -2,-1.1 -8,-0.1 -12,-0.1 -10,-0.1 -0.916 102.0 -76.6-164.5 160.0 22.1 -21.9 -10.1 23 23 A P + 0 0 42 0, 0.0 17,-2.4 0, 0.0 2,-0.3 -0.279 65.5 167.7 -57.1 148.5 21.9 -20.8 -6.4 24 24 A H E -BC 10 39A 0 -14,-2.3 -14,-3.0 15,-0.3 2,-0.4 -0.980 40.6-115.8-160.7 158.7 23.4 -17.4 -6.2 25 25 A I E -BC 9 38A 0 13,-2.5 13,-2.1 -2,-0.3 2,-0.3 -0.856 40.3-174.6-102.2 149.6 23.9 -14.3 -4.2 26 26 A G E -BC 8 37A 0 -18,-2.3 -18,-2.3 -2,-0.4 2,-0.6 -0.979 30.0-134.9-146.0 148.7 22.3 -11.2 -5.5 27 27 A I E -BC 7 36A 0 9,-2.5 8,-2.2 -2,-0.3 9,-1.0 -0.958 28.6-162.6-103.0 120.9 22.0 -7.5 -5.0 28 28 A D E -B 6 0A 0 -22,-3.9 -22,-3.1 -2,-0.6 2,-0.6 -0.938 10.6-173.7-111.3 123.3 18.4 -6.5 -5.4 29 29 A I E S-B 5 0A 16 -2,-0.6 -24,-0.2 4,-0.3 4,-0.1 -0.920 77.5 -39.2-117.6 100.4 17.5 -2.9 -5.9 30 30 A K S S+ 0 0 108 -26,-3.0 2,-0.3 -2,-0.6 -25,-0.1 0.660 128.7 73.0 61.6 19.0 13.7 -2.4 -5.8 31 31 A S S S- 0 0 8 -27,-0.2 -2,-0.2 -25,-0.1 4,-0.2 -0.940 76.2-135.5-158.3 137.1 13.3 -5.7 -7.7 32 32 A V S S+ 0 0 1 198,-0.4 2,-1.3 -2,-0.3 199,-0.1 0.714 92.4 89.9 -61.6 -21.2 13.6 -9.3 -6.9 33 33 A R S S- 0 0 96 -4,-0.1 -4,-0.3 -14,-0.1 -15,-0.1 -0.688 90.8-127.9 -80.8 100.2 15.4 -9.5 -10.2 34 34 A S - 0 0 27 -2,-1.3 -6,-0.3 1,-0.1 3,-0.1 -0.163 9.5-144.7 -54.8 137.1 18.9 -8.9 -9.0 35 35 A K S S+ 0 0 97 -8,-2.2 2,-0.3 1,-0.3 -1,-0.1 0.725 90.9 11.7 -68.1 -27.1 20.9 -6.2 -10.6 36 36 A K E S+C 27 0A 94 -9,-1.0 -9,-2.5 41,-0.1 2,-0.3 -0.977 72.1 180.0-151.2 141.9 23.9 -8.3 -10.0 37 37 A T E -C 26 0A 49 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.943 10.0-161.3-136.8 165.5 24.4 -12.0 -9.0 38 38 A A E -C 25 0A 20 -13,-2.1 -13,-2.5 -2,-0.3 37,-0.1 -0.990 36.8 -96.4-144.7 144.0 27.2 -14.4 -8.4 39 39 A K E -C 24 0A 151 -2,-0.3 2,-0.4 -15,-0.2 -15,-0.3 -0.313 43.9-165.3 -60.9 133.9 27.1 -18.2 -8.3 40 40 A W - 0 0 6 -17,-2.4 2,-1.0 -30,-0.2 33,-0.1 -0.987 18.8-150.9-132.6 124.3 26.8 -19.4 -4.8 41 41 A N - 0 0 98 -2,-0.4 2,-0.4 -19,-0.1 -30,-0.1 -0.824 16.9-156.5 -91.5 98.8 27.4 -22.9 -3.4 42 42 A M - 0 0 21 -2,-1.0 2,-0.9 -31,-0.1 -2,-0.0 -0.634 11.9-141.4 -73.0 129.2 25.1 -23.2 -0.4 43 43 A Q > - 0 0 27 -2,-0.4 3,-2.4 3,-0.1 -1,-0.0 -0.857 22.8-122.4-103.9 105.1 26.6 -25.9 1.8 44 44 A N T 3 S+ 0 0 80 -2,-0.9 151,-0.2 1,-0.3 3,-0.1 -0.162 88.6 0.9 -54.7 126.2 23.7 -27.8 3.2 45 45 A G T 3 S+ 0 0 37 149,-2.8 -1,-0.3 1,-0.3 2,-0.2 0.389 102.9 119.6 79.7 -2.9 23.7 -27.8 7.0 46 46 A K S < S- 0 0 121 -3,-2.4 2,-0.6 148,-0.4 -1,-0.3 -0.629 70.6-110.4 -94.1 153.0 26.8 -25.7 7.3 47 47 A V - 0 0 66 -2,-0.2 2,-0.3 -3,-0.1 -1,-0.0 -0.737 39.1-165.5 -83.9 120.5 26.9 -22.3 9.1 48 48 A G - 0 0 0 144,-2.8 144,-2.1 -2,-0.6 2,-0.4 -0.683 9.8-145.5-102.1 160.8 27.4 -19.5 6.5 49 49 A T E -HI 66 191B 32 17,-2.7 17,-3.2 -2,-0.3 2,-0.4 -0.998 8.5-164.1-127.9 130.3 28.4 -16.0 7.0 50 50 A A E -HI 65 190B 0 140,-3.4 140,-2.3 -2,-0.4 2,-0.4 -0.966 3.2-169.2-109.5 135.0 27.1 -13.1 4.9 51 51 A H E -HI 64 189B 70 13,-2.8 13,-2.3 -2,-0.4 2,-0.4 -0.981 2.3-170.3-122.2 130.6 28.8 -9.7 5.0 52 52 A I E -HI 63 188B 1 136,-3.4 136,-2.3 -2,-0.4 2,-0.4 -0.982 6.5-175.6-124.5 134.8 27.2 -6.8 3.3 53 53 A I E +HI 62 187B 86 9,-3.0 9,-3.2 -2,-0.4 2,-0.3 -0.997 8.8 162.7-137.8 130.6 29.1 -3.5 2.9 54 54 A Y E + I 0 186B 5 132,-2.9 132,-2.3 -2,-0.4 2,-0.3 -0.993 7.4 179.3-141.1 143.0 28.1 -0.2 1.6 55 55 A N E >> - I 0 185B 55 5,-0.4 4,-1.6 -2,-0.3 5,-0.6 -0.996 33.8-132.2-136.8 155.8 29.4 3.4 1.7 56 56 A S T 45S+ 0 0 12 128,-1.3 129,-0.1 -2,-0.3 127,-0.1 0.552 104.2 59.9 -69.1 -10.0 28.2 6.6 0.2 57 57 A V T 45S+ 0 0 96 127,-0.1 -1,-0.2 1,-0.1 126,-0.0 0.952 117.2 22.2 -85.8 -64.5 31.8 7.3 -1.0 58 58 A G T 45S- 0 0 53 2,-0.1 -2,-0.2 20,-0.0 3,-0.1 0.700 93.4-146.5 -75.1 -16.7 32.6 4.4 -3.3 59 59 A K T <5 + 0 0 67 -4,-1.6 20,-1.3 1,-0.2 2,-0.4 0.938 49.6 136.3 51.3 55.5 28.8 3.8 -3.8 60 60 A R E < - J 0 78B 104 -5,-0.6 2,-0.6 18,-0.3 -5,-0.4 -0.954 45.9-153.3-137.0 111.8 29.2 0.1 -4.1 61 61 A L E - J 0 77B 2 16,-3.0 16,-2.5 -2,-0.4 2,-0.4 -0.802 27.7-179.5 -84.0 120.5 26.9 -2.3 -2.4 62 62 A S E -HJ 53 76B 24 -9,-3.2 -9,-3.0 -2,-0.6 2,-0.3 -0.940 15.0-177.9-126.1 148.8 28.9 -5.4 -1.8 63 63 A A E -HJ 52 75B 2 12,-2.9 12,-2.4 -2,-0.4 2,-0.4 -0.996 5.7-171.7-142.2 145.2 28.2 -8.8 -0.3 64 64 A V E -HJ 51 74B 37 -13,-2.3 -13,-2.8 -2,-0.3 2,-0.5 -0.997 5.8-164.3-131.0 136.3 30.3 -11.9 0.3 65 65 A V E +HJ 50 73B 0 8,-2.9 8,-2.0 -2,-0.4 2,-0.3 -0.982 20.7 172.2-119.7 130.4 28.8 -15.1 1.5 66 66 A S E -HJ 49 72B 31 -17,-3.2 -17,-2.7 -2,-0.5 6,-0.2 -0.929 24.4-147.2-138.9 162.0 31.2 -17.7 2.9 67 67 A Y > - 0 0 7 4,-2.0 3,-2.7 -2,-0.3 -19,-0.1 -0.870 38.6-103.1-124.1 158.2 31.5 -20.9 4.7 68 68 A P T 3 S+ 0 0 110 0, 0.0 -20,-0.1 0, 0.0 -1,-0.0 0.712 117.6 64.8 -52.7 -29.7 34.1 -22.1 7.1 69 69 A N T 3 S- 0 0 100 1,-0.1 3,-0.1 2,-0.1 -3,-0.0 0.559 119.5-109.3 -71.9 -9.8 35.8 -24.3 4.4 70 70 A G S < S+ 0 0 56 -3,-2.7 -1,-0.1 1,-0.4 2,-0.1 0.279 72.7 138.5 105.8 -6.8 36.7 -21.0 2.7 71 71 A D + 0 0 72 -5,-0.0 -4,-2.0 -4,-0.0 -1,-0.4 -0.402 28.4 165.3 -68.1 141.8 34.4 -21.2 -0.3 72 72 A S E -J 66 0B 64 -6,-0.2 2,-0.4 -3,-0.1 -6,-0.2 -0.997 31.8-149.0-159.5 161.2 32.7 -18.0 -0.9 73 73 A A E -J 65 0B 7 -8,-2.0 -8,-2.9 -2,-0.3 2,-0.4 -0.992 16.6-167.0-132.6 140.9 30.8 -15.9 -3.4 74 74 A T E +J 64 0B 77 -2,-0.4 2,-0.3 -10,-0.2 -10,-0.2 -0.969 7.6 180.0-134.2 142.0 30.9 -12.2 -3.8 75 75 A V E -J 63 0B 6 -12,-2.4 -12,-2.9 -2,-0.4 2,-0.4 -0.995 3.3-175.7-140.6 143.5 28.7 -9.7 -5.6 76 76 A S E -J 62 0B 25 -2,-0.3 2,-0.4 -14,-0.2 -14,-0.2 -0.990 3.0-170.3-140.0 145.5 29.0 -6.0 -5.9 77 77 A Y E -J 61 0B 68 -16,-2.5 -16,-3.0 -2,-0.4 2,-0.7 -0.970 22.9-129.8-142.4 127.4 26.8 -3.4 -7.5 78 78 A D E +J 60 0B 90 -2,-0.4 2,-0.3 -18,-0.2 -18,-0.3 -0.618 49.4 142.6 -78.7 115.9 27.5 0.2 -8.1 79 79 A V - 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