==== 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 1DQ0 . COMPND 2 MOLECULE: LOCKED METAL-FREE 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) . 10844.0 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 . 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 . 1 0.4 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 . 25 10.5 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 0 142 0, 0.0 218,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -15.7 29.5 -23.5 47.7 2 2 A D - 0 0 45 218,-0.2 2,-0.6 1,-0.1 213,-0.0 -0.102 360.0-130.4 -59.5 151.7 26.2 -25.5 47.9 3 3 A T - 0 0 39 2,-0.0 213,-0.6 26,-0.0 2,-0.4 -0.947 33.8-171.5-104.8 115.4 22.9 -24.1 46.6 4 4 A I E +A 215 0A 4 -2,-0.6 26,-2.8 211,-0.2 2,-0.4 -0.911 24.2 176.0-120.7 133.5 20.3 -24.5 49.3 5 5 A V E +AB 214 29A 2 209,-1.8 209,-2.4 -2,-0.4 2,-0.3 -0.999 27.7 170.1-125.1 125.2 16.6 -24.0 49.4 6 6 A A E -AB 213 28A 1 22,-2.8 22,-2.9 -2,-0.4 2,-0.6 -0.974 39.1-147.1-144.1 153.4 15.1 -24.9 52.8 7 7 A V E -AB 212 27A 5 205,-2.6 205,-2.3 -2,-0.3 2,-0.3 -0.984 35.0-159.3-114.5 111.2 12.0 -24.8 55.0 8 8 A E E -AB 211 26A 0 18,-2.1 18,-2.1 -2,-0.6 2,-0.8 -0.753 24.7-154.3-101.3 143.4 13.2 -24.5 58.6 9 9 A L E -AB 210 25A 1 201,-3.4 201,-1.4 -2,-0.3 2,-0.8 -0.920 28.5-161.8-107.5 92.1 11.5 -25.2 61.9 10 10 A D E +AB 209 24A 6 14,-2.6 14,-2.0 -2,-0.8 199,-0.2 -0.763 21.0 173.1 -88.0 108.4 13.5 -22.7 64.0 11 11 A T S S+ 0 0 5 197,-0.9 198,-0.2 -2,-0.8 -1,-0.2 0.751 71.7 47.1 -84.9 -25.6 13.3 -23.5 67.7 12 12 A Y S S- 0 0 61 196,-1.0 -1,-0.2 12,-0.1 2,-0.2 -0.880 80.4-145.3-123.1 100.2 15.8 -20.9 68.9 13 13 A P - 0 0 30 0, 0.0 2,-0.8 0, 0.0 3,-0.1 -0.408 3.0-156.6 -67.0 133.0 15.4 -17.4 67.4 14 14 A N > > - 0 0 12 -2,-0.2 3,-1.9 1,-0.1 5,-1.3 -0.820 9.8-176.4-110.2 86.8 18.6 -15.4 66.8 15 15 A T G > 5S+ 0 0 90 -2,-0.8 3,-1.2 1,-0.3 -1,-0.1 0.741 77.6 69.5 -55.5 -25.3 17.4 -11.8 66.9 16 16 A D G 3 5S+ 0 0 110 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.738 102.8 42.7 -67.0 -25.4 21.0 -10.7 66.0 17 17 A I G < 5S- 0 0 10 -3,-1.9 -1,-0.2 15,-0.1 -2,-0.2 0.092 130.5 -85.2-108.4 22.1 20.6 -12.1 62.4 18 18 A G T < 5S+ 0 0 67 -3,-1.2 -3,-0.2 1,-0.3 -2,-0.1 0.214 79.1 141.8 99.9 -15.7 17.1 -11.0 61.7 19 19 A D < - 0 0 11 -5,-1.3 -1,-0.3 1,-0.1 14,-0.0 -0.215 55.7-110.7 -60.2 145.5 14.9 -13.7 63.2 20 20 A P - 0 0 26 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 -0.308 38.3 -96.9 -70.8 168.3 11.7 -12.6 65.0 21 21 A S S S+ 0 0 102 -6,-0.1 -2,-0.1 -7,-0.1 -6,-0.0 0.315 99.8 57.6 -72.2 12.9 11.7 -13.0 68.8 22 22 A Y S S- 0 0 90 -10,-0.1 -10,-0.1 1,-0.0 19,-0.1 -0.871 98.0 -80.0-140.0 162.8 9.9 -16.3 68.8 23 23 A P + 0 0 38 0, 0.0 17,-2.1 0, 0.0 2,-0.3 -0.396 63.7 168.5 -58.7 146.6 10.2 -19.9 67.5 24 24 A H E -BC 10 39A 0 -14,-2.0 -14,-2.6 15,-0.2 2,-0.4 -0.969 40.4-116.0-157.2 166.7 9.1 -19.8 63.8 25 25 A I E -BC 9 38A 0 13,-2.4 13,-1.8 -2,-0.3 2,-0.3 -0.876 41.1-179.3-106.2 141.2 8.9 -21.6 60.5 26 26 A G E -BC 8 37A 0 -18,-2.1 -18,-2.1 -2,-0.4 2,-0.6 -0.958 30.4-130.7-141.9 161.6 10.8 -19.9 57.7 27 27 A I E -BC 7 36A 0 9,-2.1 8,-2.5 -2,-0.3 9,-0.9 -0.973 26.3-163.7-114.9 113.8 11.7 -20.3 54.0 28 28 A D E -B 6 0A 0 -22,-2.9 -22,-2.8 -2,-0.6 2,-0.6 -0.882 10.0-172.9-101.9 125.9 15.4 -20.0 53.3 29 29 A I E S-B 5 0A 16 -2,-0.5 -24,-0.2 4,-0.3 4,-0.1 -0.894 78.1 -39.3-120.1 96.9 16.7 -19.3 49.8 30 30 A K S S+ 0 0 133 -26,-2.8 2,-0.3 -2,-0.6 -25,-0.1 0.572 127.0 72.0 62.1 17.6 20.5 -19.6 49.8 31 31 A S S S- 0 0 11 -27,-0.2 -2,-0.2 1,-0.1 4,-0.2 -0.988 77.1-131.8-158.7 145.6 20.8 -17.8 53.2 32 32 A V S S+ 0 0 3 205,-0.8 2,-1.5 203,-0.4 204,-0.1 0.625 91.6 91.3 -71.3 -16.8 20.0 -18.6 56.9 33 33 A R S S- 0 0 101 204,-0.5 -4,-0.3 -4,-0.1 -1,-0.1 -0.670 89.5-127.8 -82.8 91.7 18.3 -15.2 57.0 34 34 A S - 0 0 25 -2,-1.5 -6,-0.2 1,-0.1 3,-0.1 -0.019 9.9-147.0 -43.3 135.5 14.8 -16.4 56.1 35 35 A K S S+ 0 0 99 -8,-2.5 2,-0.3 1,-0.3 -7,-0.1 0.792 87.8 10.4 -73.4 -29.8 13.0 -14.7 53.2 36 36 A K E S-C 27 0A 98 -9,-0.9 -9,-2.1 41,-0.1 2,-0.3 -0.991 71.2-175.3-151.4 141.9 9.7 -15.2 55.0 37 37 A T E -C 26 0A 51 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.904 7.8-164.7-137.3 165.0 8.7 -16.4 58.5 38 38 A A E -C 25 0A 21 -13,-1.8 -13,-2.4 -2,-0.3 37,-0.1 -0.982 36.5 -97.0-149.5 139.2 5.6 -17.2 60.5 39 39 A K E -C 24 0A 108 -2,-0.3 2,-0.5 -15,-0.2 -15,-0.2 -0.330 38.0-161.9 -58.3 134.5 5.1 -17.7 64.3 40 40 A W - 0 0 6 -17,-2.1 2,-1.8 -30,-0.1 32,-0.1 -0.985 15.8-147.7-125.8 120.0 5.2 -21.3 65.3 41 41 A N - 0 0 115 -2,-0.5 -17,-0.1 -19,-0.1 -2,-0.0 -0.518 29.5-161.6 -86.5 72.9 3.8 -22.4 68.7 42 42 A M - 0 0 40 -2,-1.8 2,-0.6 1,-0.1 25,-0.0 -0.222 6.8-148.4 -59.4 137.4 6.4 -25.2 69.2 43 43 A Q > - 0 0 67 3,-0.1 3,-1.6 156,-0.0 156,-0.3 -0.933 13.2-132.8-115.9 111.7 5.5 -27.9 71.7 44 44 A N T 3 S+ 0 0 71 -2,-0.6 156,-0.2 1,-0.2 3,-0.1 -0.401 89.1 6.5 -62.4 122.8 8.4 -29.5 73.6 45 45 A G T 3 S+ 0 0 32 154,-3.0 2,-0.3 1,-0.3 -1,-0.2 0.479 101.0 114.7 85.1 1.3 8.1 -33.3 73.6 46 46 A K < - 0 0 111 -3,-1.6 153,-0.7 153,-0.4 2,-0.5 -0.760 68.8-114.7-105.0 150.7 5.1 -33.6 71.2 47 47 A V E -H 198 0B 59 -2,-0.3 2,-0.2 151,-0.2 151,-0.2 -0.754 39.1-175.5 -84.8 126.0 5.1 -35.2 67.8 48 48 A G E -H 197 0B 0 149,-2.3 149,-2.0 -2,-0.5 2,-0.4 -0.727 16.1-137.0-114.5 173.1 4.4 -32.7 65.0 49 49 A T E -HI 196 66B 37 17,-2.6 17,-2.4 -2,-0.2 2,-0.4 -0.990 9.7-163.2-135.3 134.3 3.9 -32.9 61.2 50 50 A A E -HI 195 65B 3 145,-2.6 145,-1.8 -2,-0.4 2,-0.4 -0.950 2.8-168.1-118.0 136.2 5.3 -30.6 58.5 51 51 A H E -HI 194 64B 77 13,-2.9 13,-2.5 -2,-0.4 2,-0.4 -0.994 4.0-172.9-123.5 130.7 3.9 -30.5 54.9 52 52 A I E +HI 193 63B 2 141,-2.8 141,-2.6 -2,-0.4 2,-0.3 -0.987 7.7 177.3-125.9 133.9 5.8 -28.7 52.1 53 53 A I E +HI 192 62B 87 9,-2.7 9,-2.4 -2,-0.4 2,-0.3 -0.964 6.8 161.5-137.6 153.6 4.4 -28.2 48.6 54 54 A Y E -H 191 0B 17 137,-1.7 137,-2.1 -2,-0.3 2,-0.3 -0.947 10.4-172.2-164.6 150.8 5.4 -26.5 45.4 55 55 A N E >> -H 190 0B 42 5,-0.4 4,-2.1 -2,-0.3 5,-0.6 -0.988 29.5-127.9-150.4 146.8 4.6 -26.5 41.7 56 56 A S T 45S+ 0 0 17 133,-2.9 134,-0.1 -2,-0.3 26,-0.1 0.573 104.2 59.6 -70.8 -12.9 6.2 -24.8 38.6 57 57 A V T 45S+ 0 0 92 132,-0.3 -1,-0.2 1,-0.1 133,-0.1 0.947 118.2 27.5 -79.6 -50.9 3.0 -23.2 37.4 58 58 A D T 45S- 0 0 106 2,-0.1 -2,-0.2 21,-0.0 3,-0.1 0.764 90.0-149.7 -80.2 -27.1 2.3 -21.1 40.5 59 59 A K T <5 + 0 0 75 -4,-2.1 20,-1.2 1,-0.2 2,-0.4 0.956 49.1 134.4 52.3 55.5 6.0 -20.9 41.6 60 60 A R E < - J 0 78B 118 -5,-0.6 2,-0.6 18,-0.2 -5,-0.4 -0.985 46.1-153.4-139.0 120.3 5.1 -20.7 45.2 61 61 A L E + J 0 77B 2 16,-2.8 16,-2.1 -2,-0.4 2,-0.3 -0.877 24.4 177.7 -95.1 119.8 6.8 -22.7 48.0 62 62 A S E -IJ 53 76B 20 -9,-2.4 -9,-2.7 -2,-0.6 2,-0.3 -0.935 11.2-172.9-126.1 149.6 4.4 -23.3 50.9 63 63 A A E -IJ 52 75B 2 12,-2.5 12,-2.0 -2,-0.3 2,-0.4 -0.993 5.7-166.4-142.1 143.3 4.7 -25.1 54.2 64 64 A V E -IJ 51 74B 45 -13,-2.5 -13,-2.9 -2,-0.3 2,-0.4 -0.995 5.4-170.5-129.2 135.6 2.3 -26.1 57.0 65 65 A V E +IJ 50 73B 2 8,-2.4 8,-2.4 -2,-0.4 2,-0.3 -0.995 14.9 165.0-127.6 134.1 3.3 -27.4 60.4 66 66 A S E -I 49 0B 37 -17,-2.4 -17,-2.6 -2,-0.4 6,-0.1 -0.942 26.1-150.9-146.2 165.5 0.9 -28.7 63.0 67 67 A Y > - 0 0 11 -2,-0.3 3,-1.6 -19,-0.2 -19,-0.2 -0.939 45.4 -87.4-130.2 152.8 0.5 -30.7 66.2 68 68 A P T 3 S+ 0 0 92 0, 0.0 3,-0.1 0, 0.0 -21,-0.0 -0.314 112.8 15.5 -61.1 147.3 -2.5 -32.8 67.2 69 69 A N T 3 S+ 0 0 181 1,-0.2 2,-0.3 -3,-0.0 -3,-0.0 0.553 113.2 94.8 65.3 14.9 -5.3 -30.8 69.0 70 70 A A S < S- 0 0 48 -3,-1.6 -1,-0.2 0, 0.0 -3,-0.2 -0.877 79.2-101.7-136.4 159.7 -3.8 -27.5 67.9 71 71 A D - 0 0 160 -2,-0.3 -4,-0.2 -5,-0.1 2,-0.1 -0.466 45.0-120.5 -72.1 154.7 -4.1 -24.8 65.2 72 72 A S - 0 0 74 -2,-0.1 2,-0.4 -6,-0.1 -6,-0.2 -0.426 10.2-131.8 -97.2 170.2 -1.4 -25.0 62.5 73 73 A A E -J 65 0B 15 -8,-2.4 -8,-2.4 -2,-0.1 2,-0.3 -0.948 24.1-169.5-119.0 142.9 1.2 -22.4 61.3 74 74 A T E +J 64 0B 83 -2,-0.4 2,-0.3 -10,-0.2 -10,-0.2 -0.964 10.9 178.8-136.9 147.9 1.7 -21.7 57.6 75 75 A V E -J 63 0B 7 -12,-2.0 -12,-2.5 -2,-0.3 2,-0.3 -0.989 4.8-176.3-147.0 142.2 4.2 -19.8 55.5 76 76 A S E -J 62 0B 28 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.2 -0.982 3.9-171.8-139.6 152.1 4.5 -19.2 51.7 77 77 A Y E -J 61 0B 74 -16,-2.1 -16,-2.8 -2,-0.3 2,-0.7 -0.984 25.5-126.8-148.6 130.9 7.0 -17.6 49.4 78 78 A D E +J 60 0B 95 -2,-0.3 2,-0.3 -18,-0.2 -18,-0.2 -0.709 50.3 145.1 -78.9 113.0 6.8 -16.7 45.7 79 79 A V - 0 0 17 -20,-1.2 2,-0.9 -2,-0.7 -2,-0.1 -0.971 48.0-137.1-153.1 132.0 10.0 -18.2 44.2 80 80 A D > - 0 0 39 -2,-0.3 3,-1.4 1,-0.2 4,-0.3 -0.838 17.6-163.0 -89.9 106.6 10.8 -19.9 40.8 81 81 A L G >> S+ 0 0 3 -2,-0.9 4,-3.1 1,-0.3 3,-1.0 0.738 84.6 66.6 -64.1 -22.0 12.9 -22.8 41.9 82 82 A D G 34 S+ 0 0 50 1,-0.3 -1,-0.3 2,-0.2 5,-0.0 0.742 99.8 52.2 -70.9 -21.4 14.2 -23.3 38.3 83 83 A N G <4 S+ 0 0 137 -3,-1.4 -1,-0.3 1,-0.1 -2,-0.2 0.507 120.4 33.1 -88.8 -8.3 16.0 -19.9 38.7 84 84 A V T <4 S+ 0 0 32 -3,-1.0 -2,-0.2 -4,-0.3 -3,-0.1 0.764 114.0 48.5-112.4 -47.3 17.6 -21.1 42.0 85 85 A L S < S- 0 0 11 -4,-3.1 -1,-0.1 1,-0.1 4,-0.1 -0.543 80.2-109.1-100.8 159.0 18.3 -24.8 41.8 86 86 A P - 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