==== 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 SUGAR BINDING PROTEIN 30-DEC-99 1DQ4 . COMPND 2 MOLECULE: UNLOCKED MN2+ CONCANAVALIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: CANAVALIA ENSIFORMIS; . AUTHOR J.BOUCKAERT,Y.DEWALLEF,F.POORTMANS,L.WYNS,R.LORIS . 449 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18672.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 315 70.2 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 . 206 45.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.9 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 . 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 . 59 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 8 1.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 2 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 4 2 2 7 4 2 2 4 0 0 2 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 1 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 0 138 0, 0.0 223,-0.1 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 174.1 26.6 24.0 26.0 2 2 A D - 0 0 48 221,-0.2 2,-0.7 209,-0.2 204,-0.0 -0.306 360.0-112.2 -73.5 160.9 23.9 21.3 25.7 3 3 A T - 0 0 37 -2,-0.0 2,-0.5 2,-0.0 204,-0.3 -0.880 41.2-171.1 -97.8 113.6 20.4 22.1 24.4 4 4 A I + 0 0 3 -2,-0.7 22,-3.5 202,-0.1 2,-0.5 -0.921 23.4 172.4-117.6 130.0 18.0 21.6 27.3 5 5 A V E +AB 25 205A 3 200,-1.7 200,-2.9 -2,-0.5 2,-0.3 -0.998 29.2 166.7-124.1 122.8 14.2 21.6 27.4 6 6 A A E -AB 24 204A 1 18,-2.4 18,-2.4 -2,-0.5 2,-0.5 -0.944 42.0-146.2-142.1 164.0 13.0 20.6 30.8 7 7 A V E -AB 23 203A 6 196,-1.9 196,-1.9 -2,-0.3 16,-0.2 -0.916 36.7-169.4-128.5 95.6 10.0 20.5 33.2 8 8 A E E -AB 22 202A 4 14,-1.9 14,-2.7 -2,-0.5 2,-0.4 -0.590 24.3-160.7 -94.8 155.4 11.4 21.1 36.7 9 9 A L E +AB 21 201A 3 192,-2.8 192,-1.9 12,-0.2 2,-0.3 -0.891 31.2 167.3-128.8 92.4 10.0 20.7 40.1 10 10 A D E -AB 20 200A 8 10,-1.3 10,-1.8 -2,-0.4 190,-0.3 -0.880 36.3-171.1-120.6 152.6 12.1 22.8 42.5 11 11 A T + 0 0 20 188,-2.8 189,-0.1 -2,-0.3 -1,-0.1 0.073 47.3 133.4-118.0 19.9 11.8 24.0 46.1 12 12 A Y - 0 0 12 187,-0.5 6,-0.2 186,-0.1 -2,-0.1 -0.492 48.5-151.6 -76.4 144.9 14.9 26.3 45.9 13 13 A P 0 0 95 0, 0.0 -1,-0.1 0, 0.0 5,-0.1 0.932 360.0 360.0 -76.9 -52.4 14.8 29.9 47.2 14 14 A N 0 0 121 3,-0.1 -2,-0.1 0, 0.0 3,-0.0 0.256 360.0 360.0 -15.9 360.0 17.5 31.3 44.9 15 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 16 20 A P 0 0 77 0, 0.0 2,-1.0 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 158.6 9.6 33.0 42.8 17 21 A S + 0 0 123 2,-0.1 -3,-0.1 -3,-0.0 -6,-0.0 -0.113 360.0 55.2 -77.3 39.0 9.7 32.8 46.6 18 22 A Y S S- 0 0 115 -2,-1.0 -8,-0.1 -6,-0.2 -6,-0.1 -0.990 95.8 -73.8-164.2 163.3 7.9 29.4 46.7 19 23 A P + 0 0 46 0, 0.0 17,-2.4 0, 0.0 2,-0.3 -0.399 60.7 164.2 -63.2 138.9 7.9 25.8 45.4 20 24 A H E -AC 10 35A 13 -10,-1.8 -10,-1.3 15,-0.3 2,-0.4 -0.944 40.6-123.6-152.2 171.0 6.8 25.6 41.8 21 25 A I E -AC 9 34A 0 13,-2.1 13,-1.2 -2,-0.3 2,-0.3 -0.970 40.3-175.8-118.2 129.9 6.7 23.6 38.6 22 26 A G E -AC 8 33A 0 -14,-2.7 -14,-1.9 -2,-0.4 2,-0.6 -0.968 30.8-135.2-138.7 156.9 8.3 25.1 35.6 23 27 A I E -AC 7 32A 0 9,-2.5 8,-3.0 -2,-0.3 9,-0.8 -0.916 26.0-165.7-105.0 114.7 9.1 24.9 31.8 24 28 A D E -A 6 0A 0 -18,-2.4 -18,-2.4 -2,-0.6 2,-0.8 -0.897 9.8-169.2-106.5 122.6 12.7 25.7 30.9 25 29 A I E S-A 5 0A 14 -2,-0.5 -20,-0.2 4,-0.3 4,-0.1 -0.840 79.0 -43.5-111.5 93.9 13.7 26.3 27.3 26 30 A K S S+ 0 0 130 -22,-3.5 2,-0.3 -2,-0.8 -21,-0.1 0.419 127.2 80.8 66.2 2.9 17.6 26.4 27.3 27 31 A S S S- 0 0 20 -23,-0.2 -2,-0.1 2,-0.1 4,-0.1 -0.990 75.2-137.9-141.0 143.3 17.6 28.5 30.4 28 32 A V S S+ 0 0 6 200,-0.5 2,-1.4 -2,-0.3 199,-0.1 0.713 90.6 89.3 -68.2 -21.2 17.2 27.8 34.1 29 33 A R S S- 0 0 154 199,-0.4 -4,-0.3 -4,-0.1 -1,-0.1 -0.679 91.7-125.8 -81.1 94.9 15.0 30.9 34.2 30 34 A S - 0 0 35 -2,-1.4 -6,-0.2 1,-0.1 3,-0.2 0.017 9.0-145.1 -42.9 142.2 11.7 29.2 33.5 31 35 A K S S+ 0 0 93 -8,-3.0 2,-0.3 1,-0.4 -1,-0.1 0.640 88.6 6.5 -83.8 -18.6 9.6 30.5 30.6 32 36 A K E S-C 23 0A 98 -9,-0.8 -9,-2.5 41,-0.1 -1,-0.4 -0.920 72.5-178.9-165.4 136.6 6.5 29.7 32.6 33 37 A T E -C 22 0A 51 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.770 9.3-160.5-133.4 176.3 5.8 28.5 36.1 34 38 A A E -C 21 0A 24 -13,-1.2 -13,-2.1 -2,-0.2 2,-0.2 -0.971 37.2 -89.5-158.4 146.7 3.0 27.5 38.5 35 39 A K E -C 20 0A 147 -2,-0.3 2,-0.5 -15,-0.2 -15,-0.3 -0.409 42.2-163.7 -62.8 129.0 2.6 27.2 42.3 36 40 A W - 0 0 2 -17,-2.4 2,-1.4 -2,-0.2 -1,-0.0 -0.971 17.5-148.3-122.0 126.9 3.5 23.7 43.5 37 41 A N - 0 0 79 -2,-0.5 2,-0.2 -19,-0.1 30,-0.1 -0.623 22.5-152.0 -92.4 76.6 2.5 22.3 46.9 38 42 A M - 0 0 34 -2,-1.4 2,-0.9 1,-0.1 -2,-0.0 -0.293 6.7-153.8 -50.4 111.3 5.5 20.0 47.5 39 43 A Q > - 0 0 57 -2,-0.2 3,-0.7 3,-0.1 151,-0.3 -0.813 10.3-138.4 -99.3 103.0 4.2 17.2 49.7 40 44 A N T 3 S+ 0 0 57 -2,-0.9 2,-0.2 1,-0.2 151,-0.2 -0.296 83.0 4.6 -59.4 131.3 7.1 15.7 51.8 41 45 A G T 3 S+ 0 0 19 149,-2.5 -1,-0.2 1,-0.2 150,-0.1 -0.066 104.0 109.4 86.5 -36.0 7.0 11.9 52.0 42 46 A K S < S- 0 0 114 -3,-0.7 148,-0.6 -2,-0.2 2,-0.5 -0.415 73.0-114.4 -73.9 151.1 4.0 11.5 49.7 43 47 A V E -H 189 0B 49 146,-0.2 2,-0.3 -2,-0.1 146,-0.2 -0.744 35.0-165.7 -89.2 127.4 4.3 10.0 46.2 44 48 A G E -H 188 0B 0 144,-1.5 144,-2.1 -2,-0.5 2,-0.4 -0.745 10.1-141.0-110.5 164.9 3.6 12.4 43.3 45 49 A T E -HI 187 62B 33 17,-2.4 17,-1.9 -2,-0.3 2,-0.4 -0.982 7.3-159.8-131.4 125.9 3.0 11.9 39.6 46 50 A A E -HI 186 61B 4 140,-2.7 140,-1.5 -2,-0.4 2,-0.5 -0.859 3.1-168.4-104.9 137.0 4.2 14.1 36.7 47 51 A H E -HI 185 60B 83 13,-1.9 13,-1.1 -2,-0.4 2,-0.5 -0.965 7.9-177.3-124.3 108.3 2.5 14.0 33.3 48 52 A I E +HI 184 59B 1 136,-2.5 136,-2.7 -2,-0.5 2,-0.3 -0.930 8.7 173.1-109.2 132.6 4.4 15.7 30.5 49 53 A I E +HI 183 58B 83 9,-3.1 9,-2.4 -2,-0.5 2,-0.3 -0.964 10.1 167.5-139.9 155.3 2.9 15.9 27.0 50 54 A Y E -H 182 0B 13 132,-1.9 132,-2.1 -2,-0.3 2,-0.3 -0.957 7.1-175.8-163.1 146.9 3.5 17.6 23.6 51 55 A N E >> -H 181 0B 43 5,-0.4 4,-2.1 -2,-0.3 5,-0.6 -0.987 30.4-129.9-149.3 136.0 2.3 17.4 20.0 52 56 A S T 45S+ 0 0 14 128,-3.5 129,-0.1 -2,-0.3 127,-0.1 0.694 104.2 61.7 -58.1 -24.4 3.5 19.2 16.8 53 57 A V T 45S+ 0 0 100 127,-0.3 -1,-0.2 1,-0.2 128,-0.1 0.974 115.9 29.3 -67.1 -53.5 -0.0 20.2 15.9 54 58 A D T 45S- 0 0 104 -3,-0.2 -2,-0.2 2,-0.1 -1,-0.2 0.708 87.8-151.5 -78.3 -23.2 -0.6 22.3 19.0 55 59 A K T <5 + 0 0 82 -4,-2.1 20,-1.0 1,-0.2 2,-0.4 0.937 53.0 131.4 45.6 51.1 3.1 23.2 19.6 56 60 A R E < - J 0 74B 119 -5,-0.6 2,-0.4 18,-0.3 -5,-0.4 -0.961 48.8-152.7-137.6 113.9 2.2 23.4 23.2 57 61 A L E - J 0 73B 2 16,-2.8 16,-2.3 -2,-0.4 2,-0.4 -0.769 22.6-178.9 -87.4 132.0 4.3 21.7 26.0 58 62 A S E -IJ 49 72B 20 -9,-2.4 -9,-3.1 -2,-0.4 2,-0.3 -0.990 12.6-176.3-138.3 142.3 2.2 20.8 29.1 59 63 A A E -IJ 48 71B 1 12,-2.0 12,-1.9 -2,-0.4 2,-0.3 -0.917 4.3-168.4-132.9 154.5 2.9 19.2 32.5 60 64 A V E -IJ 47 70B 43 -13,-1.1 -13,-1.9 -2,-0.3 2,-0.4 -0.942 2.8-167.1-147.6 122.5 0.7 18.3 35.4 61 65 A V E +IJ 46 69B 2 8,-3.0 8,-1.8 -2,-0.3 2,-0.3 -0.948 16.8 169.4-112.9 131.8 1.9 17.2 38.8 62 66 A S E -IJ 45 68B 30 -17,-1.9 -17,-2.4 -2,-0.4 6,-0.2 -0.918 23.5-154.1-140.4 160.7 -0.5 15.6 41.4 63 67 A Y > - 0 0 9 4,-1.1 3,-1.8 -2,-0.3 -19,-0.2 -0.925 45.5 -84.8-126.4 155.9 -0.6 13.8 44.7 64 68 A P T 3 S+ 0 0 99 0, 0.0 3,-0.1 0, 0.0 -22,-0.0 -0.407 114.1 1.7 -65.3 139.9 -3.3 11.3 45.8 65 69 A N T 3 S+ 0 0 187 1,-0.2 2,-0.1 -2,-0.1 -3,-0.0 0.656 124.4 100.2 59.2 17.7 -6.4 13.0 47.3 66 70 A A S < S- 0 0 42 -3,-1.8 -1,-0.2 1,-0.2 2,-0.1 -0.142 75.2 -66.3-118.8-159.4 -4.5 16.3 46.6 67 71 A D - 0 0 50 -30,-0.1 -4,-1.1 -3,-0.1 2,-0.3 -0.263 35.8-141.1 -80.9 179.4 -3.9 19.3 44.4 68 72 A S E -J 62 0B 69 -6,-0.2 2,-0.5 -2,-0.1 -6,-0.2 -0.882 4.7-158.1-154.6 111.7 -2.6 19.4 40.9 69 73 A A E -J 61 0B 9 -8,-1.8 -8,-3.0 -2,-0.3 2,-0.4 -0.796 16.7-176.7 -90.6 128.2 -0.2 22.0 39.4 70 74 A T E -J 60 0B 79 -2,-0.5 2,-0.3 -10,-0.2 -10,-0.2 -0.951 6.9-179.2-126.7 144.1 -0.3 22.3 35.7 71 75 A V E -J 59 0B 5 -12,-1.9 -12,-2.0 -2,-0.4 2,-0.3 -0.948 2.5-175.4-146.7 126.2 1.9 24.5 33.4 72 76 A S E -J 58 0B 33 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.3 -0.810 3.3-173.1-118.7 159.8 1.8 24.8 29.6 73 77 A Y E -J 57 0B 66 -16,-2.3 -16,-2.8 -2,-0.3 2,-0.5 -0.841 25.4-129.0-158.9 116.3 3.9 26.7 27.1 74 78 A D E +J 56 0B 97 -2,-0.3 2,-0.3 -18,-0.3 -18,-0.3 -0.541 50.0 146.8 -67.0 113.1 3.5 27.3 23.4 75 79 A V - 0 0 19 -20,-1.0 2,-0.9 -2,-0.5 -2,-0.1 -0.987 47.6-137.3-153.4 138.7 6.8 26.3 21.8 76 80 A D >> - 0 0 40 -2,-0.3 3,-1.9 1,-0.1 4,-0.6 -0.860 14.9-167.0 -99.7 100.2 7.9 24.7 18.6 77 81 A L H 3> S+ 0 0 0 -2,-0.9 4,-2.6 1,-0.3 -1,-0.1 0.640 80.5 76.7 -61.8 -14.9 10.6 22.1 19.6 78 82 A D H 34 S+ 0 0 55 1,-0.2 -1,-0.3 2,-0.2 95,-0.1 0.754 101.0 41.9 -64.4 -28.7 11.6 21.8 16.0 79 83 A N H <4 S+ 0 0 134 -3,-1.9 -1,-0.2 3,-0.0 -2,-0.2 0.626 122.8 37.9 -91.3 -21.0 13.3 25.1 16.4 80 84 A V H < S+ 0 0 28 -4,-0.6 -2,-0.2 2,-0.1 -3,-0.1 0.882 110.1 51.9 -95.8 -54.3 14.8 24.4 19.8 81 85 A L S < S- 0 0 6 -4,-2.6 2,-0.1 1,-0.1 4,-0.1 -0.421 80.2-112.7 -91.1 155.9 15.9 20.8 19.8 82 86 A P - 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