==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LECTIN(AGGLUTININ) 06-DEC-93 1SCS . COMPND 2 MOLECULE: CONCANAVALIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: CANAVALIA ENSIFORMIS; . AUTHOR C.EMMERICH,J.R.HELLIWELL,M.REDSHAW,J.H.NAISMITH,S.J.HARROP,J . 237 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10685.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 158 66.7 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 . 101 42.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.8 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 . 1 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 . 25 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 18 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 3 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 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 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 . 1 2 1 1 3 2 1 2 1 0 0 1 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 2 0 0 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 1 A A 0 0 144 0, 0.0 218,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-103.4 47.0 23.2 29.3 2 2 A D - 0 0 46 218,-0.1 2,-0.6 230,-0.1 213,-0.0 -0.172 360.0-138.3 -69.4 153.3 47.6 25.0 26.0 3 3 A T - 0 0 35 2,-0.0 213,-0.8 26,-0.0 2,-0.4 -0.973 28.6-172.0-109.4 124.9 46.5 23.6 22.6 4 4 A I E +A 215 0A 3 -2,-0.6 26,-3.0 211,-0.2 2,-0.4 -0.974 21.4 178.4-126.5 132.5 49.3 24.2 20.1 5 5 A V E +AB 214 29A 2 209,-1.9 209,-2.5 -2,-0.4 2,-0.3 -0.996 27.8 168.2-124.6 126.7 49.3 23.7 16.4 6 6 A A E -AB 213 28A 1 22,-2.7 22,-2.9 -2,-0.4 2,-0.6 -0.982 40.2-142.5-145.9 154.3 52.7 24.7 15.0 7 7 A V E -AB 212 27A 2 205,-2.6 205,-2.2 -2,-0.3 2,-0.4 -0.989 34.1-155.2-112.4 115.7 54.9 24.5 11.9 8 8 A E E -AB 211 26A 0 18,-2.7 18,-2.1 -2,-0.6 2,-0.8 -0.792 22.8-160.4 -99.8 142.2 58.5 24.1 13.2 9 9 A L E -AB 210 25A 0 201,-3.2 201,-1.8 -2,-0.4 2,-0.8 -0.924 30.2-166.2-113.5 90.6 61.7 25.0 11.4 10 10 A D E +AB 209 24A 2 14,-2.6 14,-2.2 -2,-0.8 199,-0.2 -0.784 19.3 179.8 -93.1 113.0 63.8 22.6 13.5 11 11 A T + 0 0 5 197,-1.2 198,-0.2 -2,-0.8 -1,-0.2 0.696 64.4 59.9 -86.3 -17.7 67.5 23.2 13.3 12 12 A Y S S- 0 0 53 196,-1.0 2,-0.9 10,-0.1 -1,-0.1 -0.949 76.9-133.4-119.0 124.9 68.7 20.5 15.6 13 13 A P - 0 0 43 0, 0.0 2,-1.2 0, 0.0 3,-0.1 -0.601 21.3-179.8 -79.0 99.6 68.0 16.8 15.2 14 14 A N > > + 0 0 8 -2,-0.9 5,-2.0 1,-0.2 3,-2.0 -0.725 5.6 177.8 -95.6 81.0 66.9 15.4 18.6 15 15 A T G > 5S+ 0 0 86 -2,-1.2 3,-1.3 1,-0.3 -1,-0.2 0.761 70.9 68.3 -60.7 -19.9 66.5 11.8 17.2 16 16 A D G 3 5S+ 0 0 104 1,-0.3 -1,-0.3 2,-0.1 -2,-0.0 0.608 103.8 42.4 -74.5 -19.4 65.5 10.6 20.7 17 17 A I G < 5S- 0 0 8 -3,-2.0 -1,-0.3 2,-0.1 -2,-0.2 -0.009 133.6 -87.1-114.4 24.1 62.2 12.5 20.6 18 18 A G T < 5S+ 0 0 53 -3,-1.3 -3,-0.2 1,-0.3 -2,-0.1 0.485 77.0 145.6 90.2 2.5 61.6 11.5 17.0 19 19 A D < - 0 0 9 -5,-2.0 -1,-0.3 1,-0.1 -2,-0.1 -0.482 52.8-114.3 -67.3 145.5 63.4 14.2 14.9 20 20 A P - 0 0 23 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.282 38.3 -94.9 -61.8 165.7 64.9 12.9 11.7 21 21 A S S S+ 0 0 100 -6,-0.1 -2,-0.0 -8,-0.1 3,-0.0 0.051 103.4 48.8 -72.9 22.4 68.8 13.0 11.5 22 22 A Y S S- 0 0 85 -2,-0.4 -10,-0.1 -10,-0.1 19,-0.1 -0.958 102.5 -71.0-151.4 161.8 68.8 16.4 9.8 23 23 A P + 0 0 34 0, 0.0 17,-2.6 0, 0.0 2,-0.3 -0.316 64.6 174.0 -46.8 142.0 67.3 20.0 10.0 24 24 A H E -BC 10 39A 0 -14,-2.2 -14,-2.6 15,-0.3 2,-0.4 -0.973 37.2-127.1-156.2 159.7 63.7 19.6 9.1 25 25 A I E +BC 9 38A 0 13,-2.3 13,-2.0 -2,-0.3 2,-0.3 -0.902 39.0 177.9-106.0 144.7 60.4 21.4 8.8 26 26 A G E -BC 8 37A 0 -18,-2.1 -18,-2.7 -2,-0.4 2,-0.6 -0.976 32.4-127.1-148.2 160.5 57.5 19.7 10.6 27 27 A I E -BC 7 36A 0 9,-2.1 8,-2.8 -2,-0.3 9,-0.9 -0.964 27.2-164.2-111.6 119.9 53.9 20.0 11.5 28 28 A D E -B 6 0A 0 -22,-2.9 -22,-2.7 -2,-0.6 2,-0.7 -0.922 9.5-173.0-110.6 116.3 53.2 19.7 15.2 29 29 A I E S-B 5 0A 16 -2,-0.5 -24,-0.2 4,-0.3 4,-0.1 -0.950 77.8 -38.4-111.5 104.0 49.7 19.0 16.4 30 30 A K S S+ 0 0 129 -26,-3.0 2,-0.3 -2,-0.7 -25,-0.1 0.564 128.3 67.9 55.4 20.1 49.7 19.2 20.2 31 31 A S S S- 0 0 13 -27,-0.2 -2,-0.2 202,-0.1 4,-0.2 -0.960 78.3-129.6-161.9 147.2 53.1 17.5 20.5 32 32 A V S S+ 0 0 1 205,-0.5 2,-1.5 203,-0.4 204,-0.1 0.646 91.3 91.8 -71.6 -21.7 56.7 18.3 19.6 33 33 A R S S- 0 0 96 204,-0.4 -4,-0.3 -4,-0.1 -15,-0.1 -0.667 89.1-128.0 -80.0 96.4 56.9 14.9 17.8 34 34 A S - 0 0 28 -2,-1.5 -6,-0.2 1,-0.1 3,-0.1 -0.092 9.1-143.3 -49.1 137.9 55.9 16.1 14.4 35 35 A K S S+ 0 0 98 -8,-2.8 2,-0.3 1,-0.3 -7,-0.1 0.765 90.2 6.0 -72.7 -26.5 53.1 14.4 12.7 36 36 A K E S-C 27 0A 95 -9,-0.9 -9,-2.1 41,-0.1 2,-0.3 -0.976 71.2-176.3-156.0 141.6 55.0 14.9 9.4 37 37 A T E -C 26 0A 49 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.921 9.0-160.8-135.7 168.7 58.4 16.3 8.6 38 38 A A E -C 25 0A 22 -13,-2.0 -13,-2.3 -2,-0.3 2,-0.1 -0.987 36.6 -96.9-148.5 140.7 60.4 17.1 5.5 39 39 A K E -C 24 0A 110 -2,-0.3 2,-0.5 -15,-0.2 -15,-0.3 -0.411 38.4-159.1 -58.3 137.9 64.2 17.5 5.2 40 40 A W - 0 0 6 -17,-2.6 2,-1.9 -30,-0.1 32,-0.1 -0.981 15.0-146.7-127.4 120.7 65.2 21.2 5.3 41 41 A N - 0 0 113 -2,-0.5 2,-0.1 30,-0.2 -17,-0.1 -0.621 29.1-160.2 -86.4 79.1 68.5 22.3 3.9 42 42 A M - 0 0 36 -2,-1.9 2,-0.7 -31,-0.1 -2,-0.0 -0.459 5.5-147.5 -64.4 135.4 69.0 25.1 6.4 43 43 A Q > - 0 0 69 -2,-0.1 3,-2.0 3,-0.1 156,-0.3 -0.903 12.8-135.8-113.5 107.9 71.4 27.9 5.5 44 44 A N T 3 S+ 0 0 66 -2,-0.7 156,-0.2 1,-0.3 3,-0.1 -0.346 88.2 9.6 -63.4 123.8 73.2 29.4 8.3 45 45 A G T 3 S+ 0 0 29 154,-2.9 -1,-0.3 1,-0.3 2,-0.3 0.389 101.8 114.0 88.8 -3.1 73.3 33.1 8.0 46 46 A K < - 0 0 109 -3,-2.0 153,-0.7 153,-0.4 2,-0.5 -0.703 69.8-115.0-102.7 152.1 70.9 33.4 5.1 47 47 A V E -H 198 0B 58 -2,-0.3 2,-0.3 151,-0.2 151,-0.2 -0.773 38.5-172.3 -85.9 124.3 67.4 35.0 5.2 48 48 A G E -H 197 0B 0 149,-2.5 149,-2.1 -2,-0.5 2,-0.4 -0.724 14.3-140.9-110.3 169.4 64.8 32.4 4.5 49 49 A T E -HI 196 66B 34 17,-2.6 17,-2.3 -2,-0.3 2,-0.4 -0.998 10.4-164.2-135.0 131.5 61.0 32.7 3.9 50 50 A A E -HI 195 65B 2 145,-2.6 145,-1.9 -2,-0.4 2,-0.4 -0.926 1.5-167.2-116.4 139.1 58.4 30.4 5.3 51 51 A H E -HI 194 64B 77 13,-2.6 13,-2.4 -2,-0.4 2,-0.4 -0.997 3.6-172.6-124.8 131.6 54.8 30.3 3.9 52 52 A I E +HI 193 63B 1 141,-2.6 141,-2.5 -2,-0.4 2,-0.3 -0.994 8.6 178.1-125.8 134.6 52.0 28.5 5.9 53 53 A I E +HI 192 62B 91 9,-2.7 9,-2.4 -2,-0.4 2,-0.3 -0.972 7.1 161.0-139.4 150.9 48.6 28.0 4.3 54 54 A Y E -H 191 0B 15 137,-2.0 137,-2.3 -2,-0.3 2,-0.3 -0.974 10.3-174.8-163.3 147.6 45.4 26.3 5.4 55 55 A N E >> -H 190 0B 40 5,-0.4 4,-2.3 -2,-0.3 5,-0.6 -0.985 31.0-126.4-146.9 151.5 41.7 26.3 4.6 56 56 A S T 45S+ 0 0 15 133,-2.9 134,-0.1 -2,-0.3 26,-0.1 0.505 103.3 61.4 -74.8 -9.7 38.7 24.5 6.2 57 57 A V T 45S+ 0 0 93 132,-0.3 -1,-0.2 3,-0.1 133,-0.1 0.918 118.7 26.1 -78.8 -55.1 37.4 22.9 2.9 58 58 A D T 45S- 0 0 106 2,-0.1 -2,-0.2 1,-0.0 3,-0.1 0.812 89.8-151.5 -77.8 -28.2 40.6 20.9 2.3 59 59 A K T <5 + 0 0 65 -4,-2.3 20,-1.7 1,-0.2 2,-0.4 0.929 48.1 133.4 55.8 51.3 41.7 20.7 5.9 60 60 A R E < - J 0 78B 111 -5,-0.6 2,-0.6 18,-0.3 -5,-0.4 -0.991 46.3-152.9-134.8 122.2 45.3 20.4 5.0 61 61 A L E + J 0 77B 4 16,-2.8 16,-2.1 -2,-0.4 2,-0.3 -0.885 24.8 178.6 -94.7 122.2 48.0 22.5 6.7 62 62 A S E -IJ 53 76B 20 -9,-2.4 -9,-2.7 -2,-0.6 2,-0.3 -0.937 12.2-170.6-127.5 150.2 50.9 23.0 4.3 63 63 A A E -IJ 52 75B 2 12,-2.5 12,-2.0 -2,-0.3 2,-0.4 -0.988 5.0-166.8-140.2 143.3 54.2 24.9 4.7 64 64 A V E -IJ 51 74B 46 -13,-2.4 -13,-2.6 -2,-0.3 2,-0.4 -0.998 6.9-172.4-130.3 132.7 56.9 25.9 2.2 65 65 A V E +IJ 50 73B 1 8,-2.6 8,-2.5 -2,-0.4 2,-0.3 -0.995 13.9 163.4-127.7 135.8 60.3 27.2 3.3 66 66 A S E -I 49 0B 34 -17,-2.3 -17,-2.6 -2,-0.4 6,-0.1 -0.957 27.8-149.1-148.2 167.1 62.9 28.5 0.9 67 67 A Y > - 0 0 11 -2,-0.3 3,-1.6 -19,-0.2 -19,-0.2 -0.924 48.3 -83.3-130.0 149.0 66.1 30.5 0.6 68 68 A P T 3 S+ 0 0 93 0, 0.0 3,-0.1 0, 0.0 -1,-0.0 -0.251 114.2 11.3 -53.4 140.2 66.9 32.6 -2.5 69 69 A N T 3 S+ 0 0 183 1,-0.2 2,-0.3 -3,-0.0 -3,-0.0 0.620 112.0 99.9 63.8 20.3 68.6 30.6 -5.3 70 70 A A S < S- 0 0 41 -3,-1.6 -3,-0.2 0, 0.0 -1,-0.2 -0.908 79.1-101.9-137.0 152.6 67.7 27.3 -3.6 71 71 A D - 0 0 163 -2,-0.3 -30,-0.2 -3,-0.1 -4,-0.2 -0.490 44.8-120.6 -68.7 148.0 65.1 24.6 -4.0 72 72 A S - 0 0 72 -2,-0.2 2,-0.4 -6,-0.1 -6,-0.2 -0.315 10.2-135.4 -90.4 168.1 62.3 24.8 -1.3 73 73 A A E -J 65 0B 13 -8,-2.5 -8,-2.6 -2,-0.1 2,-0.3 -0.951 23.7-174.2-118.3 146.3 61.2 22.3 1.2 74 74 A T E -J 64 0B 80 -2,-0.4 2,-0.3 -10,-0.2 -10,-0.2 -0.982 9.1-177.8-141.5 147.3 57.5 21.7 1.7 75 75 A V E -J 63 0B 7 -12,-2.0 -12,-2.5 -2,-0.3 2,-0.3 -0.988 5.6-174.8-143.7 146.0 55.5 19.6 4.2 76 76 A S E -J 62 0B 21 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.2 -0.979 4.0-173.1-142.2 149.5 51.7 19.0 4.4 77 77 A Y E -J 61 0B 75 -16,-2.1 -16,-2.8 -2,-0.3 2,-0.7 -0.979 26.2-125.4-147.1 135.0 49.5 17.3 6.8 78 78 A D E +J 60 0B 96 -2,-0.3 2,-0.3 -18,-0.2 -18,-0.3 -0.717 50.0 146.3 -84.1 115.3 45.7 16.5 6.7 79 79 A V - 0 0 15 -20,-1.7 2,-1.0 -2,-0.7 3,-0.1 -0.978 47.3-137.5-153.4 133.1 44.2 17.9 9.8 80 80 A D > - 0 0 39 -2,-0.3 3,-1.8 1,-0.2 4,-0.2 -0.818 16.6-165.5 -92.1 106.5 40.9 19.5 10.6 81 81 A L G >> S+ 0 0 4 -2,-1.0 4,-3.0 1,-0.3 3,-1.4 0.764 81.9 71.5 -67.1 -17.5 41.9 22.4 12.8 82 82 A D G 34 S+ 0 0 57 1,-0.3 -1,-0.3 2,-0.2 5,-0.0 0.706 100.4 49.1 -68.1 -22.2 38.2 22.9 14.0 83 83 A N G <4 S+ 0 0 131 -3,-1.8 -1,-0.3 1,-0.0 -2,-0.2 0.424 119.7 35.2 -94.8 -4.3 38.8 19.7 15.9 84 84 A V T <4 S+ 0 0 28 -3,-1.4 -2,-0.2 -4,-0.2 -3,-0.1 0.716 112.7 48.1-112.8 -46.5 42.1 20.8 17.5 85 85 A L S < S- 0 0 13 -4,-3.0 -1,-0.2 1,-0.1 4,-0.1 -0.647 80.2-108.4-100.0 155.7 41.8 24.5 18.2 86 86 A P - 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