==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PLANT LECTIN (AGGLUTININ) 20-MAR-96 1ENQ . COMPND 2 MOLECULE: CONCANAVALIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: CANAVALIA ENSIFORMIS; . AUTHOR J.BOUCKAERT,R.LORIS,F.POORTMANS,L.WYNS . 916 9 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32738.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 640 69.9 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 . 420 45.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 111 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 62 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 0.5 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 . 0 9 3 4 11 8 11 0 8 0 0 0 0 4 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 4 0 0 0 0 0 0 0 2 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 0 130 0, 0.0 2,-0.1 0, 0.0 226,-0.1 0.000 360.0 360.0 360.0-177.3 12.9 21.6 21.3 2 2 A D - 0 0 44 224,-0.2 2,-0.5 212,-0.1 207,-0.0 -0.366 360.0-126.2 -76.6 151.5 13.4 25.2 20.8 3 3 A T - 0 0 36 -2,-0.1 207,-0.7 2,-0.0 2,-0.4 -0.903 39.1-172.1 -92.5 129.1 15.2 27.3 23.5 4 4 A I E +A 209 0A 3 -2,-0.5 26,-2.6 205,-0.2 2,-0.4 -0.991 25.2 179.6-133.8 129.7 12.8 30.1 24.1 5 5 A V E +AB 208 29A 3 203,-2.2 203,-2.3 -2,-0.4 2,-0.3 -0.988 28.9 165.9-119.3 130.8 13.1 33.3 26.1 6 6 A A E -AB 207 28A 1 22,-2.3 22,-2.7 -2,-0.4 2,-0.5 -0.984 40.9-141.8-150.0 160.8 9.9 35.3 25.9 7 7 A V E -AB 206 27A 7 199,-2.2 199,-2.1 -2,-0.3 2,-0.2 -0.990 34.0-161.7-124.5 115.2 7.9 38.2 27.3 8 8 A E E -AB 205 26A 0 18,-1.8 18,-1.5 -2,-0.5 2,-0.5 -0.683 25.1-157.8-102.9 154.2 4.2 37.3 27.3 9 9 A L E -AB 204 25A 3 195,-2.3 195,-2.1 -2,-0.2 2,-0.5 -0.989 35.2-179.9-125.1 103.1 1.0 39.4 27.6 10 10 A D E +AB 203 24A 0 14,-2.6 14,-2.0 -2,-0.5 193,-0.2 -0.953 32.1 164.6-120.1 124.2 -1.3 36.6 28.8 11 11 A T + 0 0 16 191,-3.0 192,-0.2 -2,-0.5 -1,-0.1 0.340 37.2 133.7-115.9 7.0 -4.9 37.0 29.5 12 12 A Y - 0 0 13 190,-0.7 2,-1.4 1,-0.2 12,-0.1 -0.384 58.1-136.9 -60.4 135.7 -5.5 33.2 29.5 13 13 A P + 0 0 89 0, 0.0 2,-2.3 0, 0.0 -1,-0.2 -0.232 51.8 150.8 -78.1 23.2 -7.6 32.0 32.6 14 14 A N + 0 0 4 -2,-1.4 2,-1.2 6,-0.1 3,-0.2 -0.744 18.4 166.2 -67.2 90.5 -5.3 29.5 32.6 15 15 A T + 0 0 99 -2,-2.3 6,-0.1 1,-0.1 -1,-0.0 -0.984 45.7 123.7 -99.7 85.2 -5.6 29.0 36.2 16 16 A D S S- 0 0 88 -2,-1.2 -1,-0.1 4,-0.1 2,-0.0 0.606 74.7 -22.1-120.3 -41.3 -3.7 26.0 34.9 17 17 A I S S- 0 0 55 -3,-0.2 -2,-0.0 3,-0.1 -3,-0.0 -0.430 124.3 -23.4-173.8 81.3 -0.3 25.6 36.7 18 18 A G S S+ 0 0 82 1,-0.4 -3,-0.0 15,-0.1 16,-0.0 0.393 99.4 140.0 87.7 -6.8 1.6 28.4 38.5 19 19 A D - 0 0 17 1,-0.1 -1,-0.4 14,-0.1 14,-0.1 -0.537 57.0-116.3 -74.8 133.0 -0.4 30.6 36.2 20 20 A P - 0 0 17 0, 0.0 -6,-0.1 0, 0.0 -1,-0.1 -0.280 14.6-127.3 -65.4 162.7 -1.7 33.8 37.9 21 21 A S S S+ 0 0 98 2,-0.1 -6,-0.1 -8,-0.1 -2,-0.0 0.262 87.5 56.5-100.7 18.8 -5.3 34.1 38.2 22 22 A Y S S- 0 0 90 -8,-0.1 2,-0.3 -10,-0.1 -8,-0.1 -0.869 101.8 -77.0-139.2 165.2 -5.4 37.5 36.5 23 23 A P + 0 0 45 0, 0.0 17,-2.9 0, 0.0 2,-0.3 -0.552 65.0 170.0 -61.8 132.5 -4.2 39.1 33.2 24 24 A H E -BC 10 39A 1 -14,-2.0 -14,-2.6 15,-0.3 2,-0.4 -0.907 41.0-133.4-140.9 166.7 -0.5 39.4 33.5 25 25 A I E +BC 9 38A 0 13,-2.1 13,-1.8 -2,-0.3 2,-0.3 -0.893 40.5 175.6-113.1 140.8 2.7 40.2 31.7 26 26 A G E -BC 8 37A 0 -18,-1.5 -18,-1.8 -2,-0.4 2,-0.5 -0.970 32.9-124.1-145.6 165.5 5.4 37.6 32.6 27 27 A I E -BC 7 36A 0 9,-2.1 8,-1.9 -2,-0.3 9,-0.9 -0.969 28.0-162.7-113.9 123.4 9.0 36.7 31.6 28 28 A D E -B 6 0A 0 -22,-2.7 -22,-2.3 -2,-0.5 2,-0.6 -0.952 10.4-169.3-111.2 129.2 9.3 33.1 30.5 29 29 A I E S-B 5 0A 14 -2,-0.4 -24,-0.2 4,-0.3 4,-0.1 -0.920 77.9 -37.4-119.0 97.5 12.6 31.3 30.4 30 30 A K S S+ 0 0 121 -26,-2.6 2,-0.3 -2,-0.6 -25,-0.1 0.481 126.1 68.3 69.8 5.1 12.2 28.0 28.6 31 31 A S S S- 0 0 10 -27,-0.1 -2,-0.2 2,-0.1 4,-0.2 -0.990 79.8-125.5-154.1 150.8 8.8 27.3 30.0 32 32 A V S S+ 0 0 1 197,-0.5 2,-1.2 -2,-0.3 198,-0.1 0.496 93.1 92.2 -70.9 -7.5 5.3 28.6 29.9 33 33 A R S S- 0 0 112 198,-0.1 -4,-0.3 -4,-0.1 -1,-0.1 -0.775 88.5-127.2 -90.2 91.3 5.5 28.9 33.7 34 34 A S - 0 0 27 -2,-1.2 -6,-0.3 1,-0.2 3,-0.1 -0.018 7.6-143.6 -43.7 131.5 6.7 32.5 33.9 35 35 A K S S+ 0 0 93 -8,-1.9 2,-0.3 1,-0.2 -7,-0.2 0.640 88.4 2.1 -71.8 -9.3 9.8 33.1 36.0 36 36 A K E S-C 27 0A 98 -9,-0.9 -9,-2.1 41,-0.1 2,-0.3 -0.942 71.5-171.3-172.4 145.8 8.2 36.3 37.1 37 37 A T E -C 26 0A 42 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.938 9.6-167.2-141.6 171.3 4.9 38.1 36.5 38 38 A A E -C 25 0A 21 -13,-1.8 -13,-2.1 -2,-0.3 2,-0.3 -0.978 37.3 -96.2-155.8 146.4 3.0 41.4 37.1 39 39 A K E -C 24 0A 122 -2,-0.3 2,-0.5 -15,-0.2 -15,-0.3 -0.563 37.6-166.2 -76.1 136.7 -0.6 42.2 36.7 40 40 A W - 0 0 6 -17,-2.9 2,-1.1 -2,-0.3 32,-0.1 -0.949 17.6-144.6-125.4 133.0 -1.7 43.8 33.5 41 41 A N - 0 0 91 -2,-0.5 30,-0.1 30,-0.1 2,-0.1 -0.775 23.2-152.9 -96.4 92.6 -4.9 45.5 32.8 42 42 A M - 0 0 34 -2,-1.1 2,-0.6 1,-0.0 25,-0.0 -0.356 1.7-150.4 -64.2 141.5 -5.7 44.6 29.2 43 43 A Q > - 0 0 63 3,-0.2 3,-1.5 -2,-0.1 150,-0.4 -0.971 14.5-133.3-120.2 109.1 -7.8 47.1 27.4 44 44 A N T 3 S+ 0 0 43 -2,-0.6 150,-0.2 1,-0.3 3,-0.1 -0.493 88.0 6.1 -60.9 123.2 -9.9 45.6 24.7 45 45 A G T 3 S+ 0 0 27 148,-4.0 2,-0.3 1,-0.3 -1,-0.3 0.584 100.7 116.8 81.1 6.9 -9.6 47.7 21.6 46 46 A K < - 0 0 102 -3,-1.5 147,-0.8 147,-0.4 2,-0.6 -0.823 67.6-114.8-107.5 158.1 -7.0 50.1 22.6 47 47 A V E -H 192 0B 45 -2,-0.3 2,-0.3 145,-0.2 539,-0.2 -0.764 37.7-176.4 -90.9 118.6 -3.6 50.4 21.2 48 48 A G E -H 191 0B 0 143,-2.5 143,-2.7 -2,-0.6 2,-0.4 -0.797 14.8-143.1-110.9 161.2 -0.8 49.5 23.6 49 49 A T E -HI 190 66B 3 17,-1.9 17,-2.2 -2,-0.3 2,-0.4 -0.932 7.9-159.6-123.3 145.5 3.0 49.6 23.4 50 50 A A E -HI 189 65B 3 139,-2.5 139,-1.6 -2,-0.4 2,-0.4 -0.974 3.1-168.5-127.5 131.8 5.5 47.2 24.8 51 51 A H E -HI 188 64B 16 13,-2.4 13,-2.3 -2,-0.4 2,-0.4 -1.000 4.8-175.9-121.4 128.5 9.2 47.9 25.4 52 52 A I E +HI 187 63B 2 135,-2.4 135,-2.3 -2,-0.4 2,-0.3 -0.953 9.1 173.6-121.7 134.1 11.5 45.1 26.2 53 53 A I E +HI 186 62B 27 9,-2.2 9,-2.8 -2,-0.4 2,-0.3 -0.979 7.8 169.6-142.3 154.7 15.2 45.9 27.1 54 54 A Y E -H 185 0B 14 131,-1.5 131,-1.4 -2,-0.3 2,-0.3 -0.962 5.0-177.5-158.0 146.5 18.2 43.8 28.3 55 55 A N E >> -H 184 0B 17 5,-0.5 4,-1.3 -2,-0.3 5,-0.6 -0.979 30.5-129.9-148.3 152.2 21.9 44.5 28.7 56 56 A S T 45S+ 0 0 15 127,-2.1 128,-0.1 -2,-0.3 26,-0.0 0.403 101.1 66.3 -84.1 -3.9 24.7 42.3 29.8 57 57 A V T 45S+ 0 0 17 126,-0.2 -1,-0.1 3,-0.1 472,-0.1 0.912 118.9 23.1 -76.9 -56.4 26.1 44.7 32.4 58 58 A D T 45S- 0 0 10 2,-0.1 -2,-0.2 468,-0.1 3,-0.1 0.637 91.0-146.7 -74.0 -28.8 22.9 44.4 34.6 59 59 A K T <5 + 0 0 71 -4,-1.3 20,-2.7 1,-0.2 2,-0.5 0.824 52.6 136.5 60.3 37.5 21.8 41.0 33.3 60 60 A R E < - J 0 78B 38 -5,-0.6 2,-0.6 18,-0.2 -5,-0.5 -0.952 45.1-156.7-120.9 124.8 18.3 42.1 33.8 61 61 A L E + J 0 77B 2 16,-2.3 16,-0.9 -2,-0.5 2,-0.3 -0.883 24.5 179.7 -96.9 120.4 15.6 41.5 31.3 62 62 A S E -IJ 53 76B 0 -9,-2.8 -9,-2.2 -2,-0.6 2,-0.3 -0.882 15.2-171.9-125.9 159.6 12.8 44.1 31.7 63 63 A A E -IJ 52 75B 2 12,-2.2 12,-2.2 -2,-0.3 2,-0.4 -0.994 4.5-170.8-147.1 142.2 9.5 44.9 30.0 64 64 A V E -IJ 51 74B 3 -13,-2.3 -13,-2.4 -2,-0.3 2,-0.4 -0.993 3.8-169.9-130.1 136.7 7.0 47.6 30.3 65 65 A V E +IJ 50 73B 2 8,-2.1 8,-1.8 -2,-0.4 2,-0.3 -0.998 16.5 170.7-125.0 127.6 3.5 47.6 28.7 66 66 A S E -I 49 0B 1 -17,-2.2 -17,-1.9 -2,-0.4 6,-0.2 -0.874 23.9-150.2-137.5 160.6 1.5 50.8 28.7 67 67 A Y > - 0 0 4 4,-0.3 3,-0.7 -2,-0.3 -19,-0.2 -0.930 44.9 -89.3-125.3 150.2 -1.7 52.1 27.1 68 68 A P T 3 S+ 0 0 35 0, 0.0 517,-0.1 0, 0.0 3,-0.1 -0.366 114.2 10.1 -64.4 137.6 -2.1 55.8 26.4 69 69 A N T 3 S+ 0 0 163 1,-0.2 2,-0.3 -3,-0.0 516,-0.0 0.938 118.5 78.9 58.4 54.7 -3.6 57.3 29.4 70 70 A A S < S- 0 0 33 -3,-0.7 2,-0.3 0, 0.0 -1,-0.2 -0.878 81.0 -75.0-164.1-167.8 -3.2 54.4 31.7 71 71 A D - 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