==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LECTIN 26-OCT-99 1QNY . COMPND 2 MOLECULE: CONCANAVALIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: CANAVALIA ENSIFORMIS; . AUTHOR J.HABASH,J.RAFTERY,R.NUTTALL,H.J.PRICE,M.S.LEHMANN, . 237 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10736.0 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 . 26 11.0 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 0 141 0, 0.0 218,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -64.7 47.4 23.2 29.5 2 2 A D - 0 0 48 218,-0.1 2,-0.6 230,-0.1 213,-0.0 -0.258 360.0-134.8 -65.2 151.5 48.1 25.3 26.3 3 3 A T - 0 0 35 2,-0.0 213,-0.7 26,-0.0 2,-0.4 -0.959 30.4-172.3-108.3 119.7 46.8 24.0 22.9 4 4 A I E +A 215 0A 4 -2,-0.6 26,-2.9 211,-0.2 2,-0.4 -0.938 23.1 176.1-124.4 132.6 49.5 24.4 20.3 5 5 A V E +AB 214 29A 2 209,-2.0 209,-2.6 -2,-0.4 2,-0.3 -0.998 28.1 164.6-123.8 126.6 49.6 23.9 16.6 6 6 A A E -AB 213 28A 3 22,-2.7 22,-3.3 -2,-0.4 2,-0.5 -0.988 41.5-140.6-148.2 156.6 53.0 24.9 15.1 7 7 A V E -AB 212 27A 3 205,-2.5 205,-2.2 -2,-0.3 2,-0.4 -0.988 34.6-154.9-112.3 115.3 55.3 24.7 12.1 8 8 A E E -AB 211 26A 0 18,-2.4 18,-2.0 -2,-0.5 2,-0.8 -0.773 22.4-158.8 -99.9 140.0 58.8 24.3 13.3 9 9 A L E -AB 210 25A 1 201,-3.2 201,-1.8 -2,-0.4 2,-0.7 -0.916 29.4-165.9-108.4 89.6 62.1 25.2 11.6 10 10 A D E +AB 209 24A 2 14,-2.3 14,-2.2 -2,-0.8 199,-0.2 -0.780 19.1 176.8 -89.8 110.4 64.2 22.7 13.7 11 11 A T + 0 0 4 197,-1.1 198,-0.2 -2,-0.7 -1,-0.1 0.679 64.6 59.0 -87.4 -17.9 67.9 23.4 13.4 12 12 A Y S S- 0 0 52 196,-1.0 2,-0.8 12,-0.1 -1,-0.1 -0.938 77.5-134.9-119.9 121.2 69.1 20.7 15.8 13 13 A P - 0 0 41 0, 0.0 2,-1.0 0, 0.0 3,-0.1 -0.584 18.4-176.4 -77.5 108.4 68.4 17.0 15.5 14 14 A N > > + 0 0 7 -2,-0.8 3,-1.9 1,-0.2 5,-1.7 -0.769 5.8 177.3-100.4 82.0 67.3 15.5 18.8 15 15 A T G > 5S+ 0 0 94 -2,-1.0 3,-1.2 1,-0.3 -1,-0.2 0.722 71.7 70.2 -61.4 -20.3 67.1 11.9 17.5 16 16 A D G 3 5S+ 0 0 107 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.709 104.8 40.4 -71.0 -19.5 66.2 10.8 21.1 17 17 A I G < 5S- 0 0 10 -3,-1.9 -1,-0.3 15,-0.1 -2,-0.2 0.052 131.2 -84.4-115.0 23.5 62.8 12.5 20.7 18 18 A G T < 5S+ 0 0 60 -3,-1.2 -3,-0.2 1,-0.3 -2,-0.1 0.424 77.6 143.1 96.5 -4.5 62.0 11.6 17.1 19 19 A D < - 0 0 13 -5,-1.7 -1,-0.3 1,-0.1 -2,-0.0 -0.418 55.1-113.7 -67.6 148.8 63.8 14.3 15.1 20 20 A P - 0 0 23 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.309 38.4 -97.8 -72.5 171.6 65.3 13.0 11.8 21 21 A S S S+ 0 0 97 -8,-0.1 -2,-0.0 -6,-0.1 -6,-0.0 0.055 101.5 51.2 -85.3 33.5 69.1 13.2 11.8 22 22 A Y S S- 0 0 76 -2,-0.3 -10,-0.1 -10,-0.1 19,-0.1 -0.956 102.9 -72.3-157.0 162.5 69.3 16.5 9.9 23 23 A P + 0 0 37 0, 0.0 17,-2.2 0, 0.0 2,-0.3 -0.368 65.5 169.8 -57.3 148.0 67.8 20.0 10.2 24 24 A H E -BC 10 39A 0 -14,-2.2 -14,-2.3 15,-0.2 2,-0.4 -0.970 37.4-123.5-157.3 165.0 64.1 19.8 9.2 25 25 A I E +BC 9 38A 0 13,-2.3 13,-1.9 -2,-0.3 2,-0.3 -0.887 38.4 175.6-111.2 146.2 60.8 21.5 9.0 26 26 A G E -BC 8 37A 0 -18,-2.0 -18,-2.4 -2,-0.4 2,-0.6 -0.984 33.3-123.3-150.5 163.3 57.9 19.9 10.7 27 27 A I E -BC 7 36A 0 9,-2.2 8,-2.5 -2,-0.3 9,-0.8 -0.950 28.0-162.6-111.2 119.7 54.2 20.2 11.6 28 28 A D E -B 6 0A 0 -22,-3.3 -22,-2.7 -2,-0.6 2,-0.6 -0.925 9.6-173.3-109.1 122.3 53.5 19.9 15.3 29 29 A I E S-B 5 0A 16 -2,-0.5 -24,-0.2 4,-0.3 4,-0.1 -0.900 77.8 -39.1-116.4 96.8 50.0 19.2 16.6 30 30 A K S S+ 0 0 125 -26,-2.9 2,-0.3 -2,-0.6 -25,-0.1 0.548 128.0 69.6 63.9 13.9 50.0 19.4 20.5 31 31 A S S S- 0 0 13 -27,-0.2 -2,-0.2 206,-0.1 4,-0.2 -0.987 77.7-130.9-158.9 145.6 53.4 17.8 20.7 32 32 A V S S+ 0 0 1 203,-0.4 2,-1.5 -2,-0.3 204,-0.1 0.657 91.1 91.6 -70.5 -16.7 57.0 18.5 19.9 33 33 A R S S- 0 0 105 -4,-0.1 -4,-0.3 -14,-0.0 -1,-0.1 -0.666 88.5-129.2 -82.5 91.9 57.2 15.1 18.1 34 34 A S - 0 0 27 -2,-1.5 -6,-0.2 1,-0.1 3,-0.1 -0.012 8.6-144.4 -44.6 137.9 56.2 16.3 14.6 35 35 A K S S+ 0 0 99 -8,-2.5 2,-0.3 1,-0.3 -1,-0.1 0.738 89.3 7.3 -75.3 -23.8 53.4 14.5 12.9 36 36 A K E S-C 27 0A 107 -9,-0.8 -9,-2.2 41,-0.1 2,-0.3 -0.972 70.5-177.3-157.8 142.8 55.3 15.1 9.6 37 37 A T E -C 26 0A 46 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.910 8.9-159.9-139.4 165.9 58.7 16.4 8.7 38 38 A A E -C 25 0A 23 -13,-1.9 -13,-2.3 -2,-0.3 37,-0.1 -0.989 36.3 -95.8-146.4 143.6 60.8 17.2 5.6 39 39 A K E -C 24 0A 111 -2,-0.3 2,-0.5 -15,-0.2 -15,-0.2 -0.356 38.4-160.2 -61.1 136.8 64.6 17.6 5.2 40 40 A W - 0 0 7 -17,-2.2 2,-1.9 -30,-0.1 32,-0.1 -0.977 15.1-147.8-126.3 118.6 65.6 21.2 5.3 41 41 A N - 0 0 123 -2,-0.5 -17,-0.1 30,-0.2 -2,-0.0 -0.575 29.7-161.0 -84.6 76.3 69.0 22.4 3.9 42 42 A M - 0 0 36 -2,-1.9 2,-0.6 1,-0.1 25,-0.0 -0.288 6.9-147.1 -61.4 140.5 69.4 25.2 6.4 43 43 A Q > - 0 0 64 3,-0.1 3,-1.9 156,-0.0 156,-0.3 -0.906 12.9-134.1-117.4 106.5 71.9 28.0 5.5 44 44 A N T 3 S+ 0 0 58 -2,-0.6 156,-0.2 1,-0.3 3,-0.1 -0.323 88.7 6.2 -57.6 123.2 73.8 29.5 8.4 45 45 A G T 3 S+ 0 0 29 154,-3.0 2,-0.3 1,-0.3 -1,-0.3 0.440 101.5 115.4 85.4 -2.2 73.8 33.3 8.1 46 46 A K < - 0 0 109 -3,-1.9 153,-0.7 153,-0.4 2,-0.5 -0.752 69.5-114.6-101.7 149.7 71.4 33.6 5.1 47 47 A V E -H 198 0B 59 -2,-0.3 2,-0.2 151,-0.2 151,-0.2 -0.727 39.6-174.7 -82.8 123.9 68.0 35.2 5.2 48 48 A G E -H 197 0B 0 149,-2.5 149,-2.0 -2,-0.5 2,-0.4 -0.681 15.1-138.8-112.6 172.5 65.3 32.6 4.5 49 49 A T E -HI 196 66B 36 17,-2.6 17,-2.3 147,-0.2 2,-0.4 -0.996 8.8-162.2-135.7 134.7 61.5 32.9 4.0 50 50 A A E -HI 195 65B 2 145,-2.6 145,-1.9 -2,-0.4 2,-0.4 -0.947 3.0-167.5-117.3 138.0 58.7 30.6 5.4 51 51 A H E -HI 194 64B 76 13,-2.6 13,-2.4 -2,-0.4 2,-0.4 -0.995 4.2-172.8-124.0 130.4 55.2 30.5 4.0 52 52 A I E +HI 193 63B 1 141,-2.9 141,-2.7 -2,-0.4 2,-0.3 -0.986 7.8 177.2-125.6 134.5 52.3 28.7 5.9 53 53 A I E +HI 192 62B 89 9,-2.6 9,-2.4 -2,-0.4 2,-0.3 -0.983 6.7 161.4-139.2 150.9 48.9 28.2 4.4 54 54 A Y E -H 191 0B 16 137,-1.9 137,-2.1 -2,-0.3 2,-0.3 -0.978 10.4-172.6-163.0 147.3 45.6 26.5 5.5 55 55 A N E >> -H 190 0B 41 5,-0.4 4,-2.2 -2,-0.3 5,-0.6 -0.990 30.0-127.2-146.3 149.1 41.9 26.5 4.6 56 56 A S T 45S+ 0 0 19 133,-3.0 134,-0.1 -2,-0.3 26,-0.1 0.563 104.3 58.6 -69.9 -13.1 38.9 24.8 6.2 57 57 A V T 45S+ 0 0 88 132,-0.3 -1,-0.2 1,-0.1 133,-0.1 0.940 118.0 27.6 -81.5 -51.1 37.7 23.2 3.0 58 58 A D T 45S- 0 0 109 2,-0.1 -2,-0.2 20,-0.0 3,-0.1 0.760 89.7-150.6 -81.0 -27.6 40.8 21.2 2.3 59 59 A K T <5 + 0 0 63 -4,-2.2 20,-1.5 1,-0.2 2,-0.4 0.936 48.2 132.9 55.3 51.0 41.9 20.8 5.9 60 60 A R E < - J 0 78B 128 -5,-0.6 2,-0.6 18,-0.3 -5,-0.4 -0.992 46.7-152.3-135.4 122.0 45.6 20.6 5.1 61 61 A L E + J 0 77B 3 16,-2.7 16,-2.0 -2,-0.4 2,-0.3 -0.874 25.7 177.9 -93.7 119.0 48.3 22.7 6.8 62 62 A S E -IJ 53 76B 21 -9,-2.4 -9,-2.6 -2,-0.6 2,-0.3 -0.935 11.5-172.7-125.5 150.4 51.2 23.2 4.4 63 63 A A E -IJ 52 75B 2 12,-2.6 12,-2.1 -2,-0.3 2,-0.4 -0.994 6.0-165.8-142.2 146.0 54.5 25.1 4.7 64 64 A V E -IJ 51 74B 43 -13,-2.4 -13,-2.6 -2,-0.3 2,-0.4 -0.999 5.7-170.4-132.5 130.9 57.2 26.0 2.3 65 65 A V E +IJ 50 73B 2 8,-2.7 8,-2.3 -2,-0.4 2,-0.3 -0.982 15.6 161.6-123.5 138.1 60.7 27.3 3.4 66 66 A S E -I 49 0B 31 -17,-2.3 -17,-2.6 -2,-0.4 6,-0.1 -0.968 27.5-149.9-151.6 164.8 63.3 28.7 1.0 67 67 A Y > - 0 0 11 -2,-0.3 3,-1.6 -19,-0.2 -19,-0.1 -0.931 47.2 -83.8-130.2 154.1 66.4 30.8 0.6 68 68 A P T 3 S+ 0 0 94 0, 0.0 3,-0.1 0, 0.0 -1,-0.0 -0.263 113.5 13.1 -59.8 145.7 67.4 32.8 -2.5 69 69 A N T 3 S+ 0 0 179 1,-0.2 2,-0.3 -3,-0.0 -3,-0.0 0.563 112.1 100.0 65.7 12.6 69.1 30.8 -5.3 70 70 A A S < S- 0 0 41 -3,-1.6 -1,-0.2 1,-0.0 -3,-0.2 -0.878 78.1-102.4-130.8 158.7 68.1 27.5 -3.7 71 71 A D - 0 0 166 -2,-0.3 -4,-0.2 1,-0.1 -30,-0.2 -0.456 45.3-119.4 -72.3 151.4 65.5 24.8 -4.0 72 72 A S - 0 0 70 -6,-0.1 2,-0.4 -2,-0.1 -6,-0.2 -0.348 11.0-136.0 -89.5 169.8 62.7 24.9 -1.4 73 73 A A E -J 65 0B 15 -8,-2.3 -8,-2.7 -2,-0.1 2,-0.3 -0.966 23.8-172.7-124.0 140.9 61.5 22.4 1.2 74 74 A T E -J 64 0B 74 -2,-0.4 2,-0.3 -10,-0.2 -10,-0.2 -0.975 10.7-178.5-136.6 150.6 57.8 21.7 1.8 75 75 A V E -J 63 0B 7 -12,-2.1 -12,-2.6 -2,-0.3 2,-0.3 -0.991 4.9-175.2-147.7 141.3 55.8 19.8 4.3 76 76 A S E -J 62 0B 38 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.2 -0.988 3.5-173.0-137.3 150.8 52.0 19.2 4.5 77 77 A Y E -J 61 0B 77 -16,-2.0 -16,-2.7 -2,-0.3 2,-0.7 -0.981 25.1-127.7-147.5 130.5 49.7 17.5 6.9 78 78 A D E +J 60 0B 101 -2,-0.3 2,-0.3 -18,-0.2 -18,-0.3 -0.694 49.7 144.2 -79.2 116.6 46.0 16.7 6.8 79 79 A V - 0 0 18 -20,-1.5 2,-0.9 -2,-0.7 -2,-0.1 -0.978 48.5-134.6-155.3 137.9 44.4 18.1 9.9 80 80 A D > - 0 0 41 -2,-0.3 3,-1.6 1,-0.2 4,-0.3 -0.844 15.9-165.6 -95.0 103.7 41.1 19.7 10.8 81 81 A L G >> S+ 0 0 2 -2,-0.9 4,-2.9 1,-0.3 3,-1.2 0.734 83.3 70.7 -62.9 -20.4 42.0 22.7 13.0 82 82 A D G 34 S+ 0 0 52 1,-0.3 -1,-0.3 2,-0.2 5,-0.0 0.784 100.9 47.6 -63.7 -29.8 38.4 23.1 14.1 83 83 A N G <4 S+ 0 0 131 -3,-1.6 -1,-0.3 1,-0.1 -2,-0.2 0.440 120.2 36.4 -90.5 -2.4 39.0 19.9 16.0 84 84 A V T <4 S+ 0 0 29 -3,-1.2 -2,-0.2 -4,-0.3 -3,-0.1 0.744 111.6 48.4-115.7 -42.0 42.2 21.0 17.6 85 85 A L S < S- 0 0 13 -4,-2.9 -1,-0.2 1,-0.1 4,-0.1 -0.637 79.3-107.4-107.4 158.7 42.0 24.7 18.3 86 86 A P - 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