==== 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 1DQ2 . COMPND 2 MOLECULE: UNLOCKED METAL-FREE CONCANAVALIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: CANAVALIA ENSIFORMIS; . AUTHOR J.BOUCKAERT,Y.DEWALLEF,F.POORTMANS,L.WYNS,R.LORIS . 444 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17760.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 308 69.4 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 . 202 45.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.7 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 . 51 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 5 0 2 7 3 2 4 3 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 . 1 0 0 0 0 1 1 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 0 144 0, 0.0 2,-0.1 0, 0.0 207,-0.0 0.000 360.0 360.0 360.0 145.7 26.7 23.7 25.1 2 2 A D - 0 0 51 207,-0.1 2,-0.7 219,-0.1 202,-0.0 -0.398 360.0-127.7 -72.7 145.0 23.9 21.2 25.4 3 3 A T - 0 0 40 -2,-0.1 202,-0.5 2,-0.0 2,-0.4 -0.832 36.0-175.7 -94.0 112.1 20.4 21.9 24.1 4 4 A I E +A 204 0A 2 -2,-0.7 20,-3.5 200,-0.2 2,-0.4 -0.902 23.5 180.0-118.6 140.4 17.9 21.3 26.9 5 5 A V E +AB 203 23A 4 198,-1.9 198,-2.6 -2,-0.4 2,-0.3 -0.995 27.8 172.3-128.7 125.6 14.1 21.4 27.2 6 6 A A E -AB 202 22A 1 16,-2.8 16,-2.9 -2,-0.4 2,-0.5 -0.960 37.1-153.6-142.4 159.0 12.8 20.5 30.6 7 7 A V E +AB 201 21A 8 194,-2.2 194,-2.1 -2,-0.3 2,-0.3 -0.987 36.8 179.9-127.7 113.3 9.9 20.4 32.9 8 8 A E E -AB 200 20A 2 12,-2.4 12,-3.0 -2,-0.5 2,-0.4 -0.872 29.3-159.0-125.9 157.8 11.0 20.8 36.5 9 9 A L E +AB 199 19A 3 190,-2.7 190,-2.6 -2,-0.3 2,-0.3 -1.000 31.0 157.6-126.3 123.9 9.7 20.9 40.0 10 10 A D E -AB 198 18A 10 8,-1.9 8,-1.5 -2,-0.4 188,-0.2 -0.997 39.7-157.5-153.7 151.8 11.9 22.6 42.5 11 11 A T + 0 0 25 186,-2.5 187,-0.1 -2,-0.3 8,-0.0 -0.024 48.7 135.3-114.4 24.9 11.7 24.3 45.9 12 12 A Y - 0 0 17 185,-0.4 -2,-0.1 1,-0.1 184,-0.0 -0.620 48.3-144.6 -78.3 130.4 14.9 26.3 45.6 13 13 A P + 0 0 101 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.969 43.9 142.2 -55.7 -84.4 14.5 29.9 46.8 14 14 A N 0 0 82 1,-0.1 -2,-0.1 0, 0.0 0, 0.0 0.908 360.0 360.0 38.0 82.3 16.8 31.9 44.4 15 15 A T 0 0 174 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.640 360.0 360.0-109.0 360.0 14.7 35.0 43.9 16 ! 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 17 23 A P 0 0 88 0, 0.0 17,-1.4 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 99.1 7.8 25.4 45.3 18 24 A H E -BC 10 33A 41 -8,-1.5 -8,-1.9 15,-0.3 2,-0.4 -0.958 360.0-121.4-162.5 175.8 6.7 25.4 41.7 19 25 A I E -BC 9 32A 0 13,-2.1 13,-1.6 -2,-0.3 2,-0.3 -0.938 35.3-177.0-126.2 148.2 6.8 23.5 38.4 20 26 A G E -BC 8 31A 0 -12,-3.0 -12,-2.4 -2,-0.4 2,-0.6 -0.983 30.1-129.3-151.2 161.5 8.2 25.1 35.3 21 27 A I E -BC 7 30A 0 9,-2.4 8,-2.6 -2,-0.3 9,-1.1 -0.954 27.8-167.8-111.0 119.9 8.9 24.7 31.7 22 28 A D E -B 6 0A 0 -16,-2.9 -16,-2.8 -2,-0.6 2,-0.5 -0.936 9.1-168.3-112.8 132.9 12.5 25.5 30.6 23 29 A I E S-B 5 0A 12 -2,-0.4 -18,-0.2 4,-0.3 4,-0.1 -0.907 77.3 -41.2-121.8 98.4 13.6 26.0 27.0 24 30 A K S S+ 0 0 131 -20,-3.5 2,-0.3 -2,-0.5 -19,-0.1 0.372 128.4 73.9 65.0 -4.4 17.4 26.1 26.8 25 31 A S S S- 0 0 20 -21,-0.2 -2,-0.3 2,-0.1 4,-0.2 -0.987 76.9-134.8-140.5 149.9 17.6 28.2 29.9 26 32 A V S S+ 0 0 6 200,-0.6 2,-1.6 -2,-0.3 199,-0.1 0.628 88.0 94.3 -74.2 -13.7 17.1 27.7 33.7 27 33 A R S S- 0 0 144 199,-0.5 -4,-0.3 -4,-0.1 -1,-0.1 -0.666 89.4-126.3 -82.1 89.9 14.9 30.9 33.6 28 34 A S - 0 0 34 -2,-1.6 -6,-0.2 1,-0.2 3,-0.1 -0.018 11.1-148.1 -40.6 130.2 11.6 29.2 33.2 29 35 A K S S+ 0 0 99 -8,-2.6 2,-0.3 1,-0.3 -1,-0.2 0.754 86.8 5.3 -72.2 -24.2 9.5 30.3 30.3 30 36 A K E +C 21 0A 79 -9,-1.1 -9,-2.4 41,-0.1 2,-0.3 -0.983 68.7 178.2-159.4 148.2 6.5 29.5 32.5 31 37 A T E -C 20 0A 78 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.916 9.8-164.0-145.2 170.5 5.8 28.3 36.0 32 38 A A E -C 19 0A 26 -13,-1.6 -13,-2.1 -2,-0.3 37,-0.1 -0.968 38.4 -93.6-155.2 146.7 2.9 27.5 38.4 33 39 A K E -C 18 0A 147 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.3 -0.161 38.9-158.1 -58.8 161.8 2.8 27.1 42.2 34 40 A W - 0 0 9 -17,-1.4 2,-1.8 -16,-0.1 33,-0.1 -0.919 16.4-143.4-150.4 117.0 3.3 23.6 43.4 35 41 A N - 0 0 76 -2,-0.3 2,-0.3 31,-0.2 -17,-0.0 -0.595 26.9-152.6 -82.5 81.3 2.2 22.3 46.8 36 42 A M - 0 0 38 -2,-1.8 2,-0.7 1,-0.1 -2,-0.0 -0.377 4.8-154.8 -59.1 116.9 5.1 19.9 47.3 37 43 A Q > - 0 0 41 -2,-0.3 3,-1.4 3,-0.1 2,-0.3 -0.866 10.2-139.2-101.5 109.9 3.9 17.1 49.6 38 44 A N T 3 S+ 0 0 57 -2,-0.7 151,-0.2 1,-0.2 3,-0.1 -0.500 84.3 9.7 -70.5 124.8 6.8 15.5 51.5 39 45 A G T 3 S+ 0 0 28 149,-1.8 2,-0.4 -2,-0.3 -1,-0.2 0.509 102.4 112.3 86.7 5.1 6.6 11.7 51.8 40 46 A K S < S- 0 0 112 -3,-1.4 148,-0.6 148,-0.3 2,-0.4 -0.886 71.1-115.4-112.6 143.4 3.8 11.4 49.3 41 47 A V E -H 187 0B 65 -2,-0.4 2,-0.3 146,-0.1 146,-0.2 -0.615 35.3-164.8 -78.1 130.8 4.1 9.8 45.8 42 48 A G E -H 186 0B 0 144,-2.8 144,-2.0 -2,-0.4 2,-0.4 -0.756 8.2-148.7-115.2 162.5 3.5 12.2 43.0 43 49 A T E -HI 185 60B 35 17,-2.2 17,-2.5 -2,-0.3 2,-0.4 -0.991 7.0-166.0-132.3 138.8 2.8 11.8 39.4 44 50 A A E -HI 184 59B 2 140,-2.7 140,-1.9 -2,-0.4 2,-0.4 -0.982 0.5-167.6-127.1 138.9 3.8 13.9 36.4 45 51 A H E -HI 183 58B 79 13,-2.6 13,-1.9 -2,-0.4 2,-0.4 -0.989 5.4-171.2-123.7 131.8 2.5 13.7 32.9 46 52 A I E +HI 182 57B 0 136,-3.0 136,-2.2 -2,-0.4 2,-0.3 -0.989 8.3 178.0-126.7 131.8 4.1 15.6 30.1 47 53 A I E +HI 181 56B 73 9,-2.7 9,-2.5 -2,-0.4 2,-0.3 -0.971 9.0 165.6-136.6 151.1 2.6 15.9 26.6 48 54 A Y E +H 180 0B 11 132,-1.8 132,-1.9 -2,-0.3 2,-0.3 -0.978 5.0 179.0-158.1 146.5 3.5 17.5 23.4 49 55 A N E >> -H 179 0B 44 5,-0.4 4,-2.0 -2,-0.3 5,-0.7 -0.974 32.4-128.0-150.1 147.2 2.3 17.2 19.8 50 56 A S T 45S+ 0 0 15 128,-2.7 129,-0.1 -2,-0.3 26,-0.0 0.421 102.5 63.4 -77.4 -1.5 3.4 19.2 16.7 51 57 A V T 45S+ 0 0 101 127,-0.2 -1,-0.2 3,-0.1 128,-0.1 0.871 118.7 24.6 -87.5 -43.5 -0.1 20.2 15.6 52 58 A D T 45S- 0 0 104 -3,-0.2 -2,-0.2 2,-0.1 3,-0.1 0.740 91.1-151.0 -87.7 -27.3 -0.8 22.2 18.8 53 59 A K T <5 + 0 0 70 -4,-2.0 20,-2.5 1,-0.2 2,-0.5 0.893 48.7 138.9 55.0 41.5 2.9 22.9 19.3 54 60 A R E < - J 0 72B 122 -5,-0.7 2,-0.7 18,-0.2 -5,-0.4 -0.977 45.9-152.9-122.3 124.5 2.1 23.1 23.0 55 61 A L E + J 0 71B 1 16,-2.9 16,-1.8 -2,-0.5 2,-0.4 -0.857 26.5 176.7 -96.0 117.3 4.2 21.6 25.8 56 62 A S E -IJ 47 70B 20 -9,-2.5 -9,-2.7 -2,-0.7 2,-0.3 -0.927 13.8-176.8-128.1 150.0 2.1 20.8 28.8 57 63 A A E -IJ 46 69B 1 12,-2.7 12,-2.0 -2,-0.4 2,-0.4 -0.972 7.1-170.2-140.1 153.1 2.6 19.2 32.1 58 64 A V E -IJ 45 68B 56 -13,-1.9 -13,-2.6 -2,-0.3 2,-0.4 -0.988 6.3-168.5-141.8 134.3 0.4 18.2 35.1 59 65 A V E -IJ 44 67B 3 8,-2.6 8,-1.7 -2,-0.4 2,-0.3 -0.968 14.4-177.8-124.2 141.5 1.8 17.1 38.4 60 66 A S E -IJ 43 66B 29 -17,-2.5 -17,-2.2 -2,-0.4 6,-0.2 -0.999 21.0-176.9-150.2 148.1 -0.5 15.6 41.0 61 67 A Y E > - J 0 65B 12 4,-2.3 4,-0.9 -2,-0.3 -19,-0.1 -0.770 50.4 -73.2-125.5 169.6 -0.6 14.1 44.5 62 68 A P T >4 S+ 0 0 75 0, 0.0 3,-0.9 0, 0.0 -1,-0.3 -0.013 108.2 50.6 -60.1 174.9 -3.7 12.6 46.3 63 69 A N T 34 S- 0 0 149 1,-0.2 3,-0.1 -3,-0.1 -2,-0.0 0.884 130.0 -69.0 61.3 43.3 -6.6 14.8 47.5 64 70 A A T 34 S+ 0 0 104 1,-0.2 2,-1.3 -3,-0.1 -1,-0.2 0.724 88.2 151.6 50.3 28.3 -7.0 16.7 44.2 65 71 A D E << +J 61 0B 27 -4,-0.9 -4,-2.3 -3,-0.9 2,-0.2 -0.691 20.6 141.7 -92.3 86.6 -3.6 18.4 44.7 66 72 A S E -J 60 0B 66 -2,-1.3 2,-0.3 -6,-0.2 -6,-0.2 -0.656 31.5-166.5-118.4 175.7 -2.5 19.0 41.1 67 73 A A E -J 59 0B 18 -8,-1.7 -8,-2.6 -2,-0.2 2,-0.3 -0.953 7.6-168.2-161.9 141.4 -0.8 21.7 39.2 68 74 A T E -J 58 0B 76 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.924 7.9-179.9-135.9 163.9 -0.4 22.3 35.5 69 75 A V E -J 57 0B 6 -12,-2.0 -12,-2.7 -2,-0.3 2,-0.3 -0.963 4.7-174.3-161.2 142.9 1.6 24.5 33.1 70 76 A S E -J 56 0B 37 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.2 -0.973 4.0-168.9-141.4 156.4 1.8 24.8 29.4 71 77 A Y E -J 55 0B 67 -16,-1.8 -16,-2.9 -2,-0.3 2,-0.6 -0.969 23.1-129.2-151.2 129.5 3.8 26.7 26.9 72 78 A D E +J 54 0B 91 -2,-0.3 2,-0.3 -18,-0.2 -18,-0.2 -0.700 50.2 140.4 -81.6 117.9 3.4 27.2 23.2 73 79 A V - 0 0 21 -20,-2.5 2,-1.1 -2,-0.6 -2,-0.1 -0.965 53.3-128.9-159.9 140.0 6.6 26.3 21.4 74 80 A D > - 0 0 42 -2,-0.3 3,-2.5 1,-0.2 4,-0.4 -0.778 20.9-167.3 -92.3 95.8 7.7 24.6 18.3 75 81 A L G >> S+ 0 0 2 -2,-1.1 4,-3.1 1,-0.3 3,-1.0 0.722 81.1 73.5 -56.9 -21.4 10.2 22.0 19.6 76 82 A D G 34 S+ 0 0 39 1,-0.3 -1,-0.3 2,-0.2 95,-0.1 0.707 99.8 45.6 -65.9 -19.0 11.4 21.4 16.0 77 83 A N G <4 S+ 0 0 134 -3,-2.5 -1,-0.3 1,-0.1 -2,-0.2 0.480 119.2 41.3 -99.3 -6.7 13.1 24.8 16.2 78 84 A V T <4 S+ 0 0 26 -3,-1.0 -2,-0.2 -4,-0.4 -3,-0.1 0.766 109.8 51.4-108.3 -38.3 14.6 24.2 19.6 79 85 A L S < S- 0 0 8 -4,-3.1 4,-0.1 1,-0.1 2,-0.1 -0.641 81.5-111.5-105.5 157.5 15.8 20.6 19.6 80 86 A P - 0 0 48 0, 0.0 90,-0.1 0, 0.0 -1,-0.1 -0.420 41.0-103.3 -76.1 167.9 18.0 18.7 17.2 81 87 A E S S+ 0 0 73 89,-0.1 90,-1.1 1,-0.1 2,-0.4 0.842 109.6 45.6 -59.5 -36.4 16.2 15.9 15.2 82 88 A W S S+ 0 0 10 87,-0.2 124,-0.6 88,-0.1 2,-0.2 -0.932 73.2 155.8-113.8 134.1 17.7 13.2 17.5 83 89 A V E -DE 168 205A 0 85,-2.6 85,-3.8 -2,-0.4 2,-0.3 -0.777 34.1-128.5-140.7-178.8 17.7 13.5 21.2 84 90 A R E - 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