==== 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 29-DEC-99 1DQ1 . COMPND 2 MOLECULE: CALCIUM;CALCIUM CONCANAVALIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: CANAVALIA ENSIFORMIS; . AUTHOR J.BOUCKAERT,Y.DEWALLEF,F.POORTMANS,L.WYNS,R.LORIS . 237 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10914.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 159 67.1 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 . 98 41.4 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 . 28 11.8 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 3 0 1 3 3 0 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 0 146 0, 0.0 218,-0.0 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 -69.8 29.6 -23.4 47.4 2 2 A D - 0 0 42 218,-0.1 2,-0.7 230,-0.1 213,-0.0 -0.301 360.0-135.2 -67.6 145.1 26.4 -25.3 47.9 3 3 A T - 0 0 39 2,-0.0 213,-0.4 -2,-0.0 2,-0.4 -0.908 31.9-172.4-100.5 115.5 23.0 -24.0 46.5 4 4 A I + 0 0 4 -2,-0.7 26,-2.1 211,-0.2 2,-0.4 -0.875 24.3 176.7-119.5 139.9 20.4 -24.4 49.3 5 5 A V E +AB 29 214A 3 209,-1.3 209,-2.2 -2,-0.4 2,-0.3 -0.980 28.1 169.5-130.8 124.3 16.7 -24.0 49.4 6 6 A A E -AB 28 213A 2 22,-2.5 22,-2.8 -2,-0.4 2,-0.6 -0.979 39.9-145.4-145.3 152.1 15.2 -24.9 52.8 7 7 A V E -AB 27 212A 3 205,-2.6 205,-2.0 -2,-0.3 2,-0.3 -0.979 35.1-157.4-112.4 109.8 12.2 -24.8 55.0 8 8 A E E -AB 26 211A 0 18,-2.0 18,-2.2 -2,-0.6 2,-0.7 -0.689 22.9-157.9 -96.4 141.7 13.4 -24.3 58.6 9 9 A L E -AB 25 210A 1 201,-3.1 201,-1.6 -2,-0.3 2,-0.6 -0.911 27.2-167.1-111.1 89.8 11.7 -25.1 61.8 10 10 A D E +AB 24 209A 3 14,-2.6 14,-2.7 -2,-0.7 199,-0.3 -0.786 19.0 175.7 -90.8 113.6 13.8 -22.7 64.0 11 11 A T + 0 0 4 197,-2.0 198,-0.2 -2,-0.6 -1,-0.1 0.656 65.7 61.0 -90.2 -18.2 13.4 -23.3 67.7 12 12 A Y S S- 0 0 52 196,-1.1 2,-0.6 12,-0.1 -1,-0.2 -0.948 77.7-136.5-120.0 117.8 15.8 -20.7 68.9 13 13 A P - 0 0 41 0, 0.0 2,-1.0 0, 0.0 3,-0.1 -0.567 17.6-176.4 -74.2 106.6 15.4 -16.9 68.1 14 14 A N > > - 0 0 7 -2,-0.6 3,-1.9 1,-0.2 5,-1.2 -0.779 4.4-179.6-102.6 77.4 18.8 -15.3 67.1 15 15 A T G > 5S+ 0 0 89 -2,-1.0 3,-1.1 1,-0.3 -1,-0.2 0.709 74.1 68.4 -48.9 -28.3 17.4 -11.8 66.8 16 16 A D G 3 5S+ 0 0 106 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.771 102.9 42.9 -65.4 -30.5 20.9 -10.6 65.7 17 17 A I G < 5S- 0 0 10 -3,-1.9 -1,-0.2 2,-0.1 -2,-0.2 0.137 131.6 -85.1-103.5 20.7 20.7 -12.5 62.3 18 18 A G T < 5S+ 0 0 54 -3,-1.1 -3,-0.2 1,-0.3 -2,-0.1 0.074 80.6 141.1 102.5 -20.3 17.1 -11.5 61.5 19 19 A D < - 0 0 7 -5,-1.2 -1,-0.3 1,-0.1 -2,-0.1 -0.223 53.6-117.2 -59.1 136.8 15.1 -14.2 63.4 20 20 A P - 0 0 25 0, 0.0 2,-1.1 0, 0.0 -1,-0.1 -0.204 38.7 -89.3 -67.7 171.4 11.9 -12.8 65.1 21 21 A S S S+ 0 0 99 -6,-0.1 -2,-0.0 -8,-0.1 3,-0.0 -0.049 103.3 43.7 -77.0 37.5 11.7 -13.0 69.0 22 22 A Y S S- 0 0 90 -2,-1.1 -8,-0.1 -10,-0.1 -10,-0.1 -0.981 100.8 -66.7-168.7 164.1 10.1 -16.5 69.0 23 23 A P + 0 0 38 0, 0.0 17,-2.2 0, 0.0 2,-0.3 -0.359 65.1 168.0 -57.8 147.0 10.2 -20.0 67.6 24 24 A H E -AC 10 39A 0 -14,-2.7 -14,-2.6 15,-0.2 2,-0.4 -0.984 38.5-122.1-157.8 164.8 9.3 -19.8 63.9 25 25 A I E +AC 9 38A 0 13,-2.0 13,-1.5 -2,-0.3 2,-0.3 -0.913 38.0 177.2-109.4 139.6 9.1 -21.6 60.5 26 26 A G E -AC 8 37A 0 -18,-2.2 -18,-2.0 -2,-0.4 2,-0.5 -0.937 31.6-128.7-141.9 166.1 10.9 -20.0 57.6 27 27 A I E -AC 7 36A 0 9,-1.9 8,-2.3 -2,-0.3 9,-0.8 -0.984 26.2-162.9-117.1 113.5 11.8 -20.4 53.9 28 28 A D E -A 6 0A 0 -22,-2.8 -22,-2.5 -2,-0.5 2,-0.5 -0.871 10.4-171.6 -98.8 131.0 15.5 -19.9 53.2 29 29 A I E S-A 5 0A 17 -2,-0.4 -24,-0.2 4,-0.3 4,-0.1 -0.867 79.9 -40.2-121.1 92.2 16.7 -19.2 49.6 30 30 A K S S+ 0 0 126 -26,-2.1 2,-0.3 -2,-0.5 -25,-0.1 0.576 127.3 74.6 65.0 16.6 20.6 -19.4 49.7 31 31 A S S S- 0 0 12 -27,-0.1 -2,-0.2 1,-0.1 4,-0.2 -0.989 76.9-132.4-156.6 147.7 20.7 -17.6 53.1 32 32 A V S S+ 0 0 2 203,-0.3 2,-1.7 -2,-0.3 204,-0.1 0.653 91.9 90.2 -74.4 -17.2 20.0 -18.3 56.8 33 33 A R S S- 0 0 105 204,-0.1 -4,-0.3 -4,-0.1 -1,-0.1 -0.635 89.3-131.3 -82.2 91.3 18.1 -15.1 56.8 34 34 A S - 0 0 26 -2,-1.7 -6,-0.2 1,-0.2 3,-0.1 -0.032 5.0-143.3 -43.8 136.0 14.7 -16.5 55.8 35 35 A K S S+ 0 0 98 -8,-2.3 2,-0.3 1,-0.3 -1,-0.2 0.694 89.2 14.8 -80.6 -3.0 13.1 -14.5 53.0 36 36 A K E S-C 27 0A 99 -9,-0.8 -9,-1.9 41,-0.1 -1,-0.3 -0.969 71.9-178.6-168.1 135.5 9.8 -15.2 54.8 37 37 A T E -C 26 0A 55 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.858 9.6-162.3-137.6 165.8 8.8 -16.4 58.4 38 38 A A E -C 25 0A 22 -13,-1.5 -13,-2.0 -2,-0.3 2,-0.1 -0.981 36.5 -96.0-147.6 144.7 5.7 -17.2 60.5 39 39 A K E -C 24 0A 110 -2,-0.3 2,-0.5 -15,-0.2 -15,-0.2 -0.425 38.8-160.8 -62.7 130.7 5.2 -17.6 64.3 40 40 A W - 0 0 6 -17,-2.2 2,-2.1 -30,-0.1 32,-0.1 -0.956 14.7-149.0-121.3 113.8 5.4 -21.3 65.3 41 41 A N - 0 0 115 -2,-0.5 -17,-0.1 30,-0.1 -2,-0.0 -0.503 28.9-161.9 -78.5 75.1 4.0 -22.4 68.6 42 42 A M - 0 0 36 -2,-2.1 2,-0.5 1,-0.1 25,-0.0 -0.245 6.0-148.7 -61.0 143.4 6.5 -25.2 69.1 43 43 A Q > - 0 0 63 3,-0.1 3,-1.3 156,-0.0 156,-0.3 -0.943 10.4-135.4-121.8 109.5 5.6 -27.9 71.7 44 44 A N T 3 S+ 0 0 71 -2,-0.5 156,-0.2 1,-0.2 3,-0.1 -0.450 89.4 7.8 -62.9 126.0 8.4 -29.6 73.6 45 45 A G T 3 S+ 0 0 36 154,-2.8 -1,-0.2 1,-0.3 2,-0.2 0.251 101.8 111.3 88.2 -15.9 7.9 -33.4 73.7 46 46 A K < - 0 0 110 -3,-1.3 153,-0.7 153,-0.3 2,-0.6 -0.626 69.9-117.0 -90.9 154.4 5.0 -33.6 71.2 47 47 A V E -H 198 0B 55 -2,-0.2 2,-0.2 151,-0.2 151,-0.2 -0.788 37.3-171.8 -90.2 120.8 5.2 -35.1 67.8 48 48 A G E -H 197 0B 0 149,-2.3 149,-1.9 -2,-0.6 2,-0.4 -0.704 14.2-137.1-108.3 172.1 4.6 -32.6 65.0 49 49 A T E -HI 196 66B 37 17,-2.4 17,-2.3 -2,-0.2 2,-0.4 -0.976 8.8-162.8-131.2 135.4 4.1 -32.9 61.3 50 50 A A E -HI 195 65B 2 145,-2.5 145,-1.8 -2,-0.4 2,-0.4 -0.967 4.5-169.0-117.7 128.2 5.5 -30.7 58.5 51 51 A H E -HI 194 64B 81 13,-2.4 13,-2.2 -2,-0.4 2,-0.4 -0.988 3.9-171.1-115.1 132.1 4.0 -30.6 54.9 52 52 A I E +HI 193 63B 1 141,-2.9 141,-2.5 -2,-0.4 2,-0.3 -0.989 7.6 177.5-127.8 126.2 5.9 -28.9 52.1 53 53 A I E +HI 192 62B 87 9,-2.4 9,-2.2 -2,-0.4 2,-0.3 -0.946 7.3 163.5-129.4 154.6 4.4 -28.3 48.6 54 54 A Y E -H 191 0B 12 137,-1.5 137,-1.9 -2,-0.3 2,-0.3 -0.930 8.7-174.6-164.5 143.4 5.5 -26.6 45.4 55 55 A N E >> -H 190 0B 43 5,-0.4 4,-2.2 -2,-0.3 5,-0.6 -0.986 31.0-128.9-143.7 144.9 4.4 -26.6 41.7 56 56 A S T 45S+ 0 0 15 133,-2.9 134,-0.1 -2,-0.3 26,-0.1 0.600 105.7 59.4 -67.4 -14.3 5.9 -24.9 38.7 57 57 A V T 45S+ 0 0 96 132,-0.3 -1,-0.2 1,-0.1 133,-0.1 0.964 117.6 28.2 -77.0 -55.3 2.6 -23.4 37.6 58 58 A D T 45S- 0 0 101 2,-0.1 -2,-0.2 1,-0.0 -1,-0.1 0.763 89.1-152.3 -73.1 -30.6 2.0 -21.4 40.9 59 59 A K T <5 + 0 0 76 -4,-2.2 20,-1.9 1,-0.2 2,-0.4 0.918 49.7 132.4 52.4 48.2 5.8 -21.0 41.6 60 60 A R E < - J 0 78B 114 -5,-0.6 2,-0.7 18,-0.3 -5,-0.4 -0.989 47.8-154.1-132.2 117.2 5.0 -20.8 45.3 61 61 A L E + J 0 77B 4 16,-2.5 16,-1.3 -2,-0.4 2,-0.3 -0.887 26.3 176.9 -92.1 116.7 6.9 -22.8 47.9 62 62 A S E -IJ 53 76B 20 -9,-2.2 -9,-2.4 -2,-0.7 2,-0.3 -0.886 14.6-171.0-122.4 154.0 4.6 -23.3 50.9 63 63 A A E -IJ 52 75B 1 12,-1.7 12,-1.9 -2,-0.3 2,-0.4 -0.978 4.6-165.6-143.3 141.5 4.9 -25.3 54.2 64 64 A V E -IJ 51 74B 45 -13,-2.2 -13,-2.4 -2,-0.3 2,-0.4 -0.996 6.3-168.4-129.4 127.3 2.4 -26.1 57.0 65 65 A V E +IJ 50 73B 3 8,-2.7 8,-2.5 -2,-0.4 2,-0.3 -0.950 15.8 167.0-116.8 138.2 3.5 -27.3 60.4 66 66 A S E -I 49 0B 33 -17,-2.3 -17,-2.4 -2,-0.4 6,-0.1 -0.943 26.0-151.8-147.8 165.8 1.0 -28.8 62.9 67 67 A Y > - 0 0 12 -2,-0.3 3,-1.6 3,-0.2 -19,-0.1 -0.932 46.0 -86.8-132.9 153.5 0.6 -30.7 66.2 68 68 A P T 3 S+ 0 0 94 0, 0.0 3,-0.1 0, 0.0 -21,-0.0 -0.399 113.6 11.4 -62.1 140.3 -2.4 -32.9 67.1 69 69 A N T 3 S+ 0 0 181 1,-0.2 2,-0.3 -2,-0.0 -3,-0.0 0.559 113.0 98.2 67.6 17.0 -5.1 -30.8 68.8 70 70 A A S < S- 0 0 46 -3,-1.6 -3,-0.2 1,-0.0 -1,-0.2 -0.834 78.9-101.6-133.0 162.6 -3.5 -27.5 67.9 71 71 A D - 0 0 165 -2,-0.3 -30,-0.1 -5,-0.1 2,-0.1 -0.527 44.9-122.3 -77.5 150.7 -3.8 -24.8 65.2 72 72 A S - 0 0 71 -2,-0.2 2,-0.4 -6,-0.1 -6,-0.2 -0.445 8.5-130.1 -95.4 165.7 -1.2 -25.0 62.5 73 73 A A E -J 65 0B 14 -8,-2.5 -8,-2.7 -2,-0.1 2,-0.3 -0.958 25.6-172.1-113.6 138.6 1.4 -22.5 61.3 74 74 A T E +J 64 0B 86 -2,-0.4 2,-0.3 -10,-0.2 -10,-0.2 -0.935 9.2 178.1-131.6 149.0 1.7 -21.8 57.6 75 75 A V E -J 63 0B 6 -12,-1.9 -12,-1.7 -2,-0.3 2,-0.3 -0.935 4.9-173.0-152.5 129.0 4.2 -19.8 55.4 76 76 A S E -J 62 0B 29 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.2 -0.861 3.8-173.4-122.5 156.1 4.4 -19.2 51.7 77 77 A Y E -J 61 0B 77 -16,-1.3 -16,-2.5 -2,-0.3 2,-0.5 -0.916 25.2-128.6-151.0 123.0 6.9 -17.6 49.4 78 78 A D E +J 60 0B 95 -2,-0.3 2,-0.3 -18,-0.2 -18,-0.3 -0.628 50.0 144.0 -72.3 115.7 6.7 -16.9 45.6 79 79 A V - 0 0 18 -20,-1.9 2,-0.8 -2,-0.5 -2,-0.1 -0.960 48.0-137.2-156.1 138.3 9.9 -18.3 44.1 80 80 A D > - 0 0 37 -2,-0.3 3,-1.6 1,-0.1 4,-0.2 -0.898 15.1-164.4 -98.4 101.5 10.7 -20.0 40.8 81 81 A L G >> S+ 0 0 4 -2,-0.8 4,-2.9 1,-0.3 3,-0.8 0.649 84.3 70.0 -62.4 -16.4 13.0 -22.9 41.8 82 82 A D G 34 S+ 0 0 54 1,-0.2 -1,-0.3 2,-0.2 100,-0.0 0.797 101.3 47.9 -70.2 -25.6 14.1 -23.3 38.1 83 83 A N G <4 S+ 0 0 135 -3,-1.6 -1,-0.2 1,-0.1 -2,-0.2 0.453 122.4 33.5 -91.9 -3.1 15.9 -20.0 38.6 84 84 A V T <4 S+ 0 0 30 -3,-0.8 -2,-0.2 -4,-0.2 -3,-0.1 0.722 112.6 49.0-116.2 -48.3 17.5 -21.0 41.9 85 85 A L S < S- 0 0 10 -4,-2.9 -1,-0.2 1,-0.1 4,-0.1 -0.647 79.8-112.5-100.1 153.2 18.3 -24.8 41.8 86 86 A P - 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