==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SUGAR BINDING PROTEIN 03-FEB-11 3QLQ . COMPND 2 MOLECULE: CONCANAVALIN-A; . SOURCE 2 ORGANISM_SCIENTIFIC: CANAVALIA CATHARTICA; . AUTHOR E.J.SUNDBERG,D.A.BONSOR,B TRASTOY,J.L.CHIARA . 939 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33289.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 639 68.1 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 . 405 43.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 9 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 4 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 . 98 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 68 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 12 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 1.0 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 . 4 12 0 4 12 8 11 3 4 0 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 0 0 0 0 4 0 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 0 135 0, 0.0 2,-0.1 0, 0.0 232,-0.0 0.000 360.0 360.0 360.0 -30.5 14.5 -17.4 62.1 2 2 A D - 0 0 49 218,-0.1 2,-0.5 230,-0.1 213,-0.0 -0.425 360.0-126.1 -67.9 162.5 12.2 -16.9 59.0 3 3 A T - 0 0 40 -2,-0.1 213,-1.1 2,-0.0 2,-0.4 -0.984 33.4-172.3-115.7 112.8 13.7 -17.9 55.6 4 4 A I E +A 215 0A 2 -2,-0.5 26,-2.5 211,-0.2 2,-0.4 -0.962 23.7 178.3-115.2 133.2 13.6 -15.0 53.1 5 5 A V E +AB 214 29A 3 209,-2.5 209,-2.8 -2,-0.4 2,-0.3 -0.994 30.2 163.8-116.4 131.2 14.3 -14.6 49.4 6 6 A A E -AB 213 28A 1 22,-2.6 22,-2.7 -2,-0.4 2,-0.5 -0.982 42.8-137.3-146.7 155.2 13.6 -11.1 48.1 7 7 A V E -AB 212 27A 3 205,-2.3 205,-2.1 -2,-0.3 2,-0.4 -0.993 34.3-154.0-105.6 121.0 14.0 -8.5 45.4 8 8 A E E -AB 211 26A 0 18,-2.6 18,-2.1 -2,-0.5 2,-0.8 -0.800 21.1-162.3-101.3 133.3 14.6 -5.1 47.0 9 9 A L E -AB 210 25A 0 201,-3.7 201,-1.7 -2,-0.4 2,-0.6 -0.924 27.8-168.2-100.6 92.5 13.9 -1.7 45.6 10 10 A D E +AB 209 24A 1 14,-2.8 14,-2.3 -2,-0.8 199,-0.2 -0.806 21.2 176.8 -94.6 117.9 16.2 0.1 48.0 11 11 A T + 0 0 5 197,-0.9 198,-0.2 -2,-0.6 -1,-0.2 0.681 66.4 61.7 -93.6 -13.4 15.8 3.9 47.9 12 12 A Y S S- 0 0 58 196,-0.8 2,-0.7 10,-0.1 -1,-0.1 -0.942 75.8-136.5-124.3 116.7 18.4 4.6 50.8 13 13 A P - 0 0 37 0, 0.0 2,-0.9 0, 0.0 3,-0.1 -0.580 18.3-177.1 -75.9 111.4 22.0 3.7 50.6 14 14 A N > > + 0 0 17 -2,-0.7 3,-2.0 1,-0.2 5,-1.4 -0.758 7.5 174.2-100.8 82.1 23.2 2.2 53.9 15 15 A T G > 5 + 0 0 86 -2,-0.9 3,-1.5 1,-0.3 -1,-0.2 0.745 70.0 69.6 -69.9 -21.5 26.8 1.8 53.1 16 16 A D G 3 5S+ 0 0 116 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.616 106.5 40.7 -68.9 -14.6 27.7 0.7 56.6 17 17 A I G < 5S- 0 0 3 -3,-2.0 -1,-0.3 2,-0.1 -2,-0.2 0.017 131.8 -84.7-121.1 28.2 25.9 -2.6 55.8 18 18 A G T < 5S+ 0 0 55 -3,-1.5 -3,-0.2 1,-0.3 -2,-0.1 0.184 78.1 140.7 99.6 -12.1 27.0 -3.1 52.2 19 19 A D < - 0 0 10 -5,-1.4 -1,-0.3 1,-0.1 2,-0.1 -0.264 56.0-112.5 -55.0 148.6 24.6 -1.0 50.1 20 20 A P - 0 0 24 0, 0.0 2,-1.2 0, 0.0 -6,-0.1 -0.380 37.5 -96.6 -71.9 164.6 26.2 0.8 47.1 21 21 A S S S+ 0 0 100 -2,-0.1 -2,-0.1 -8,-0.1 3,-0.0 -0.009 102.6 59.6 -76.9 37.9 26.3 4.6 47.4 22 22 A Y S S- 0 0 86 -2,-1.2 -10,-0.1 -10,-0.1 -12,-0.1 -0.995 98.2 -82.9-156.8 153.8 23.2 4.8 45.3 23 23 A P + 0 0 41 0, 0.0 17,-2.2 0, 0.0 2,-0.3 -0.320 66.2 163.9 -52.2 140.7 19.5 3.8 45.2 24 24 A H E -BC 10 39A 0 -14,-2.3 -14,-2.8 15,-0.2 2,-0.4 -0.982 40.7-116.6-158.9 162.1 19.5 0.3 43.8 25 25 A I E +BC 9 38A 0 13,-2.3 13,-1.6 -2,-0.3 2,-0.4 -0.871 37.6 179.8-106.7 148.0 17.8 -3.0 43.2 26 26 A G E -BC 8 37A 0 -18,-2.1 -18,-2.6 -2,-0.4 2,-0.6 -0.991 32.3-127.9-148.2 157.9 19.1 -6.2 44.7 27 27 A I E -BC 7 36A 0 9,-2.2 8,-2.9 -2,-0.4 9,-0.9 -0.943 28.7-164.0-102.2 116.3 18.6 -9.8 45.1 28 28 A D E -B 6 0A 0 -22,-2.7 -22,-2.6 -2,-0.6 2,-0.6 -0.931 10.2-174.8-104.7 125.3 18.6 -10.8 48.8 29 29 A I E S-B 5 0A 17 -2,-0.5 -24,-0.2 4,-0.3 4,-0.1 -0.895 78.0 -38.5-118.4 97.9 19.1 -14.5 49.8 30 30 A K S S+ 0 0 121 -26,-2.5 2,-0.3 -2,-0.6 -25,-0.1 0.713 128.3 72.0 61.7 22.3 18.6 -14.9 53.5 31 31 A S S S- 0 0 11 -27,-0.2 4,-0.2 202,-0.0 -2,-0.1 -0.918 76.0-135.2-161.0 143.9 20.4 -11.6 54.1 32 32 A V S S+ 0 0 1 205,-0.5 2,-1.2 203,-0.3 204,-0.1 0.586 91.2 89.9 -70.5 -20.1 19.6 -7.9 53.7 33 33 A R S S- 0 0 100 204,-0.4 -4,-0.3 -4,-0.1 -15,-0.1 -0.787 91.8-126.5 -80.0 95.8 23.2 -7.6 52.2 34 34 A S - 0 0 25 -2,-1.2 -6,-0.3 1,-0.1 3,-0.1 -0.073 6.9-141.6 -52.0 134.9 22.1 -8.3 48.6 35 35 A K S S+ 0 0 103 -8,-2.9 2,-0.3 1,-0.3 -7,-0.1 0.771 90.4 7.0 -68.0 -22.9 24.0 -11.0 46.7 36 36 A K E S-C 27 0A 99 -9,-0.9 -9,-2.2 41,-0.1 2,-0.3 -0.971 71.2-177.9-159.2 146.5 23.9 -8.8 43.6 37 37 A T E -C 26 0A 51 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.901 8.9-161.7-143.0 159.0 22.7 -5.2 42.9 38 38 A A E -C 25 0A 25 -13,-1.6 -13,-2.3 -2,-0.3 37,-0.1 -0.969 37.5 -91.9-140.6 152.5 22.4 -2.7 40.1 39 39 A K E -C 24 0A 113 -2,-0.3 2,-0.4 -15,-0.2 -15,-0.2 -0.273 39.9-163.3 -60.6 143.5 22.0 1.0 40.0 40 40 A W - 0 0 6 -17,-2.2 2,-1.5 -30,-0.1 32,-0.1 -0.990 17.8-149.2-139.5 118.2 18.5 2.3 40.1 41 41 A N - 0 0 115 -2,-0.4 2,-0.1 30,-0.2 -17,-0.1 -0.597 24.7-160.9 -87.0 74.8 17.3 5.8 39.2 42 42 A M - 0 0 34 -2,-1.5 2,-0.6 -32,-0.1 -2,-0.0 -0.376 5.2-147.6 -59.7 130.4 14.3 6.0 41.5 43 43 A Q > - 0 0 75 3,-0.1 3,-1.8 -2,-0.1 156,-0.3 -0.905 13.6-133.2-109.1 105.7 12.0 8.7 40.3 44 44 A N T 3 S+ 0 0 68 -2,-0.6 156,-0.2 1,-0.3 3,-0.1 -0.337 87.1 11.6 -63.9 124.0 10.2 10.4 43.2 45 45 A G T 3 S+ 0 0 31 154,-2.4 2,-0.3 1,-0.3 -1,-0.3 0.350 102.1 113.7 94.2 -6.8 6.5 10.8 42.7 46 46 A K S < S- 0 0 119 -3,-1.8 2,-0.6 153,-0.4 153,-0.6 -0.747 71.2-112.3-103.9 145.3 6.3 8.6 39.5 47 47 A V E -G 198 0B 60 -2,-0.3 151,-0.2 151,-0.2 2,-0.2 -0.634 41.6-172.0 -77.2 115.7 4.5 5.2 39.0 48 48 A G E -G 197 0B 0 149,-2.6 149,-1.8 -2,-0.6 2,-0.4 -0.612 14.0-137.9 -98.6 168.4 7.1 2.5 38.5 49 49 A T E -GH 196 66B 49 17,-2.8 17,-2.6 147,-0.2 2,-0.4 -0.996 9.7-164.6-129.8 136.7 6.9 -1.2 37.5 50 50 A A E -GH 195 65B 1 145,-2.8 145,-2.3 -2,-0.4 2,-0.4 -0.968 4.5-173.0-119.9 138.7 8.8 -4.2 38.9 51 51 A H E -GH 194 64B 16 13,-2.3 13,-1.9 -2,-0.4 2,-0.4 -0.969 3.6-172.4-137.5 119.4 8.9 -7.5 37.2 52 52 A I E -GH 193 63B 0 141,-3.2 141,-2.3 -2,-0.4 2,-0.3 -0.875 6.1-179.1-118.5 131.1 10.4 -10.5 38.8 53 53 A I E +GH 192 62B 18 9,-2.9 9,-2.5 -2,-0.4 2,-0.3 -0.969 10.2 167.0-135.8 149.3 11.1 -13.9 37.2 54 54 A Y E -G 191 0B 11 137,-2.3 137,-2.1 -2,-0.3 2,-0.3 -0.974 5.3-177.5-151.0 138.7 12.5 -17.4 38.0 55 55 A N E >> -G 190 0B 15 5,-0.4 4,-2.2 -2,-0.3 5,-0.6 -0.987 31.3-130.1-138.0 153.4 12.5 -20.8 36.4 56 56 A S T 45S+ 0 0 25 133,-3.0 134,-0.1 -2,-0.3 -1,-0.0 0.569 103.0 61.3 -74.4 -10.5 13.9 -24.1 37.4 57 57 A V T 45S+ 0 0 29 132,-0.3 -1,-0.2 1,-0.1 133,-0.0 0.966 120.6 21.8 -79.1 -56.9 15.7 -24.7 34.2 58 58 A D T 45S- 0 0 18 2,-0.1 -2,-0.2 477,-0.1 3,-0.1 0.739 89.0-148.9 -81.2 -24.1 18.1 -21.7 34.4 59 59 A K T <5 + 0 0 46 -4,-2.2 20,-2.2 1,-0.2 2,-0.5 0.921 48.6 141.5 48.2 50.9 17.8 -21.2 38.2 60 60 A R E < - I 0 78B 49 -5,-0.6 2,-0.6 18,-0.3 -5,-0.4 -0.974 44.7-152.6-126.3 118.3 18.2 -17.6 37.7 61 61 A L E + I 0 77B 2 16,-2.6 16,-2.1 -2,-0.5 2,-0.3 -0.823 26.5 177.7 -91.5 121.0 16.3 -15.0 39.8 62 62 A S E -HI 53 76B 0 -9,-2.5 -9,-2.9 -2,-0.6 2,-0.3 -0.908 15.0-173.6-128.2 150.8 15.9 -11.8 37.8 63 63 A A E -HI 52 75B 1 12,-2.7 12,-2.7 -2,-0.3 2,-0.4 -0.997 6.0-168.0-143.3 143.1 14.2 -8.5 38.2 64 64 A V E -HI 51 74B 9 -13,-1.9 -13,-2.3 -2,-0.3 2,-0.5 -0.999 7.4-170.3-129.7 132.2 13.6 -5.4 36.1 65 65 A V E +HI 50 73B 1 8,-3.0 8,-2.6 -2,-0.4 2,-0.3 -0.975 18.3 158.8-123.6 129.8 12.5 -2.2 37.4 66 66 A S E -H 49 0B 11 -17,-2.6 -17,-2.8 -2,-0.5 6,-0.1 -0.966 32.8-148.1-147.8 166.2 11.3 0.7 35.3 67 67 A Y > - 0 0 9 -2,-0.3 3,-1.3 4,-0.3 -19,-0.1 -0.945 50.3 -83.2-124.3 146.3 9.5 3.9 34.6 68 68 A P T 3 S+ 0 0 63 0, 0.0 526,-0.2 0, 0.0 3,-0.1 -0.265 112.7 7.1 -47.1 134.6 7.9 5.0 31.4 69 69 A N T 3 S+ 0 0 139 524,-1.0 2,-0.3 1,-0.2 525,-0.1 0.758 110.1 101.1 60.3 30.9 10.4 6.7 29.0 70 70 A A S < S- 0 0 34 -3,-1.3 -1,-0.2 523,-0.3 2,-0.1 -0.938 81.1-102.8-133.0 154.4 13.4 5.9 31.1 71 71 A D - 0 0 162 -2,-0.3 -4,-0.3 -3,-0.1 -30,-0.2 -0.470 44.7-119.8 -69.6 155.7 15.9 3.1 30.7 72 72 A S - 0 0 59 -2,-0.1 2,-0.4 -6,-0.1 -6,-0.2 -0.497 10.1-129.8-100.1 166.9 15.3 0.2 33.1 73 73 A A E -I 65 0B 11 -8,-2.6 -8,-3.0 -2,-0.2 2,-0.4 -0.942 26.9-172.2-115.9 137.7 17.5 -1.3 35.8 74 74 A T E -I 64 0B 66 -2,-0.4 2,-0.3 -10,-0.2 -10,-0.2 -0.985 10.4-179.2-135.3 146.6 17.9 -5.0 35.8 75 75 A V E +I 63 0B 4 -12,-2.7 -12,-2.7 -2,-0.4 2,-0.3 -0.998 3.1 179.6-147.6 139.6 19.5 -7.5 38.2 76 76 A S E -I 62 0B 12 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.2 -0.992 2.3-178.7-140.7 149.1 20.0 -11.3 38.0 77 77 A Y E -I 61 0B 77 -16,-2.1 -16,-2.6 -2,-0.3 2,-0.4 -0.978 28.5-122.0-152.7 132.0 21.6 -13.8 40.3 78 78 A D E +I 60 0B 96 -2,-0.3 2,-0.3 -18,-0.2 -18,-0.3 -0.643 46.7 151.0 -69.2 124.2 22.0 -17.6 40.0 79 79 A V - 0 0 15 -20,-2.2 2,-1.1 -2,-0.4 3,-0.1 -0.940 44.2-137.3-158.4 132.7 20.4 -19.4 42.9 80 80 A D > - 0 0 51 -2,-0.3 3,-2.2 1,-0.2 4,-0.2 -0.775 16.5-165.5 -88.3 101.0 18.9 -22.7 43.3 81 81 A L G >> S+ 0 0 3 -2,-1.1 4,-2.0 1,-0.3 3,-1.7 0.751 81.6 73.1 -63.1 -22.4 15.7 -22.0 45.3 82 82 A D G 34 S+ 0 0 46 1,-0.3 -1,-0.3 2,-0.2 5,-0.1 0.679 101.7 43.5 -56.6 -25.4 15.3 -25.7 46.1 83 83 A N G <4 S+ 0 0 132 -3,-2.2 -1,-0.3 3,-0.1 -2,-0.2 0.252 121.4 39.7-107.5 4.9 18.2 -25.4 48.5 84 84 A V T <4 S+ 0 0 28 -3,-1.7 -2,-0.2 1,-0.2 -3,-0.1 0.706 108.7 45.2-114.1 -59.6 17.1 -22.1 50.0 85 85 A L S < S- 0 0 6 -4,-2.0 -1,-0.2 1,-0.1 4,-0.1 -0.454 81.5-104.4 -90.0 158.3 13.3 -22.1 50.5 86 86 A P - 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