==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 10-NOV-11 3UL6 . COMPND 2 MOLECULE: CANECYSTATIN-1; . SOURCE 2 ORGANISM_SCIENTIFIC: SACCHARUM OFFICINARUM; . AUTHOR N.F.VALADARES,H.M.PEREIRA,R.OLIVEIRA-SILVA,R.C.GARRATT . 159 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9700.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 129 81.1 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 . 72 45.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 1.3 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 . 21 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 3 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 18.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.9 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 1 0 1 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 0 0 0 0 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 1 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 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 26 A D 0 0 99 0, 0.0 4,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 146.0 22.8 19.9 -9.4 2 27 A L + 0 0 63 2,-0.1 4,-0.3 3,-0.1 0, 0.0 0.465 360.0 58.2-115.9 -13.9 23.3 16.6 -7.4 3 28 A E S > S+ 0 0 141 2,-0.2 4,-1.7 1,-0.1 5,-0.1 0.728 101.8 56.2 -84.0 -27.8 22.4 18.2 -4.1 4 29 A A H > S+ 0 0 4 2,-0.2 4,-2.0 1,-0.2 -2,-0.1 0.893 106.2 50.6 -63.7 -41.3 19.1 19.1 -5.6 5 30 A I H > S+ 0 0 69 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.753 108.8 54.0 -63.4 -24.8 18.8 15.4 -6.3 6 31 A E H > S+ 0 0 133 -4,-0.3 4,-1.2 2,-0.2 -2,-0.2 0.826 106.1 48.6 -80.8 -34.5 19.7 14.9 -2.6 7 32 A L H X S+ 0 0 22 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.897 110.7 52.9 -70.3 -41.3 16.9 17.2 -1.2 8 33 A A H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 5,-0.2 0.877 104.5 54.0 -58.4 -44.1 14.4 15.4 -3.4 9 34 A R H X S+ 0 0 141 -4,-1.3 4,-2.2 1,-0.2 -1,-0.2 0.880 111.5 46.9 -59.8 -38.2 15.5 12.0 -2.1 10 35 A F H X S+ 0 0 60 -4,-1.2 4,-2.5 2,-0.2 -2,-0.2 0.880 107.2 56.9 -68.1 -41.0 14.8 13.4 1.4 11 36 A A H X S+ 0 0 0 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.894 112.4 40.6 -59.0 -44.3 11.5 14.8 0.3 12 37 A V H X S+ 0 0 5 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.906 115.2 51.3 -67.7 -48.1 10.3 11.3 -0.9 13 38 A A H X S+ 0 0 55 -4,-2.2 4,-1.8 -5,-0.2 -2,-0.2 0.807 110.3 50.8 -58.5 -32.3 11.8 9.7 2.2 14 39 A E H X S+ 0 0 76 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.892 108.0 51.2 -74.2 -41.7 10.0 12.2 4.4 15 40 A H H X>S+ 0 0 32 -4,-1.7 4,-2.0 2,-0.2 5,-0.6 0.945 111.7 47.1 -58.1 -51.1 6.7 11.6 2.7 16 41 A N H X5S+ 0 0 29 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.888 110.6 53.0 -59.7 -41.7 7.1 7.8 3.3 17 42 A S H <5S+ 0 0 79 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.875 117.6 37.7 -56.2 -36.8 8.1 8.4 6.9 18 43 A K H <5S+ 0 0 80 -4,-1.8 -2,-0.2 -3,-0.3 -1,-0.2 0.627 134.7 17.8 -99.4 -15.5 5.0 10.5 7.4 19 44 A T H <5S- 0 0 76 -4,-2.0 -3,-0.2 -5,-0.1 -2,-0.2 0.563 91.4-128.2-123.3 -23.1 2.3 8.6 5.4 20 45 A N << + 0 0 140 -4,-1.9 -4,-0.2 -5,-0.6 -3,-0.1 0.984 58.6 140.9 55.5 83.0 3.9 5.2 4.9 21 46 A A - 0 0 46 2,-0.1 111,-0.1 110,-0.0 -5,-0.1 0.387 47.4-148.0-128.5 -12.3 3.5 5.1 1.1 22 47 A M + 0 0 84 1,-0.1 2,-0.1 -6,-0.1 -9,-0.1 0.708 32.3 168.3 41.2 31.8 6.8 3.5 0.3 23 48 A L - 0 0 12 -11,-0.2 2,-0.5 106,-0.0 108,-0.2 -0.402 27.3-135.3 -64.0 148.8 7.0 5.4 -3.0 24 49 A E E -A 130 0A 51 106,-1.6 106,-2.3 -2,-0.1 2,-0.2 -0.948 13.0-114.7-120.4 129.4 10.5 5.1 -4.5 25 50 A F E +A 129 0A 33 -2,-0.5 104,-0.2 104,-0.2 3,-0.1 -0.386 40.2 163.6 -61.4 121.0 12.5 7.9 -6.1 26 51 A E E - 0 0 45 102,-2.5 2,-0.3 1,-0.3 103,-0.2 0.761 58.4 -17.1 -97.1 -78.9 13.0 7.4 -9.8 27 52 A R E -A 128 0A 132 101,-0.6 101,-3.0 0, 0.0 2,-0.6 -0.981 50.2-127.5-139.4 147.4 14.1 10.7 -11.4 28 53 A L E +A 127 0A 31 -2,-0.3 99,-0.2 99,-0.2 3,-0.1 -0.796 30.6 170.6 -90.8 119.7 14.2 14.4 -10.7 29 54 A V E + 0 0 53 97,-1.8 2,-0.3 -2,-0.6 98,-0.2 0.719 58.0 21.8-110.5 -26.4 12.6 16.3 -13.5 30 55 A K E -A 126 0A 59 96,-1.7 96,-1.7 2,-0.0 2,-0.3 -0.995 59.5-178.2-140.6 145.4 12.2 20.0 -12.5 31 56 A V E +A 125 0A 60 -2,-0.3 2,-0.3 94,-0.2 94,-0.2 -0.995 7.1 175.0-142.3 141.5 13.9 22.2 -9.9 32 57 A R E -A 124 0A 137 92,-1.5 92,-2.9 -2,-0.3 2,-0.7 -0.975 14.6-156.1-141.4 133.2 13.5 25.8 -8.7 33 58 A H E -A 123 0A 96 -2,-0.3 2,-0.7 90,-0.2 90,-0.2 -0.891 9.4-167.1-112.2 104.7 15.4 27.3 -5.8 34 59 A Q E -A 122 0A 88 88,-2.6 88,-2.9 -2,-0.7 2,-0.4 -0.810 11.7-146.3 -96.6 111.0 13.7 30.3 -4.2 35 60 A V E -A 121 0A 112 -2,-0.7 2,-0.5 86,-0.2 86,-0.2 -0.601 13.6-168.2 -73.5 124.2 15.9 32.4 -1.9 36 61 A V E +A 120 0A 28 84,-2.8 84,-2.8 -2,-0.4 2,-0.3 -0.976 17.7 157.2-116.2 119.8 13.9 33.9 1.0 37 62 A A E +A 119 0A 18 -2,-0.5 28,-1.2 82,-0.2 29,-0.5 -0.900 25.5 80.8-149.0 112.6 15.7 36.5 3.1 38 63 A G E -AB 118 64A 4 80,-2.9 80,-3.2 -2,-0.3 2,-0.4 -0.947 65.5 -79.2-177.4-164.6 14.1 39.2 5.2 39 64 A T E -AB 117 63A 19 24,-2.8 24,-1.6 -2,-0.3 2,-0.7 -0.993 19.9-149.6-126.9 126.3 12.4 40.2 8.5 40 65 A M E -AB 116 62A 33 76,-3.1 76,-1.9 -2,-0.4 2,-0.4 -0.871 23.1-160.7 -88.3 113.6 8.8 39.6 9.6 41 66 A H E -AB 115 61A 7 20,-2.5 20,-2.0 -2,-0.7 2,-0.5 -0.804 5.5-160.1 -97.3 132.9 8.0 42.5 12.0 42 67 A H E -AB 114 60A 51 72,-3.1 72,-2.4 -2,-0.4 2,-0.4 -0.969 15.7-176.0-114.4 123.2 5.1 42.1 14.4 43 68 A F E -AB 113 59A 3 16,-2.5 16,-2.8 -2,-0.5 2,-0.6 -0.973 26.0-156.2-122.6 137.6 3.7 45.4 15.8 44 69 A T E -AB 112 58A 26 68,-2.2 67,-1.9 -2,-0.4 68,-1.1 -0.967 33.5-170.8 -96.9 124.4 1.1 46.3 18.3 45 70 A V E -AB 110 57A 0 12,-3.5 12,-2.5 -2,-0.6 2,-0.5 -0.911 23.1-143.7-123.3 142.6 0.1 49.8 17.2 46 71 A Q E +AB 109 56A 39 63,-3.9 62,-2.5 -2,-0.4 63,-1.9 -0.902 27.9 178.7 -99.5 130.2 -2.0 52.5 18.8 47 72 A V E -AB 107 55A 0 8,-2.9 8,-2.0 -2,-0.5 2,-0.4 -0.855 27.1-127.3-122.5 162.5 -4.1 54.5 16.3 48 73 A K E -AB 106 54A 20 58,-3.0 58,-2.9 -2,-0.3 6,-0.2 -0.871 31.1-150.5-101.3 144.3 -6.5 57.3 16.5 49 74 A E > - 0 0 62 4,-2.7 2,-0.8 -2,-0.4 3,-0.6 -0.564 32.2 -62.7-105.5 170.9 -9.8 56.8 14.7 50 75 A A T 3 S+ 0 0 75 53,-0.3 55,-0.0 1,-0.2 3,-0.0 -0.909 121.5 9.2 -86.4 112.7 -12.4 58.9 13.0 51 76 A G T 3 S- 0 0 79 -2,-0.8 -1,-0.2 0, 0.0 2,-0.1 -0.010 122.1 -62.5-173.2 104.1 -13.3 60.5 15.2 52 77 A G S < S+ 0 0 53 -3,-0.6 -2,-0.1 1,-0.1 2,-0.0 0.221 74.1 98.4-112.6-120.7 -11.7 60.3 17.5 53 78 A G - 0 0 46 -2,-0.1 -4,-2.7 -4,-0.1 2,-0.2 0.165 57.8-107.8 100.6 133.9 -10.8 57.7 20.1 54 79 A K E +B 48 0A 111 -6,-0.2 2,-0.3 -8,-0.0 -6,-0.2 -0.623 36.9 175.6 -95.5 156.4 -7.7 55.6 20.3 55 80 A K E -B 47 0A 65 -8,-2.0 -8,-2.9 -2,-0.2 2,-0.4 -0.989 25.7-118.7-160.0 149.5 -7.5 51.8 19.6 56 81 A L E +B 46 0A 64 -2,-0.3 22,-1.4 -10,-0.2 2,-0.3 -0.789 27.3 179.0 -99.0 139.9 -4.9 49.0 19.3 57 82 A Y E -BC 45 77A 20 -12,-2.5 -12,-3.5 -2,-0.4 2,-0.5 -0.974 22.6-137.0-132.8 149.6 -4.2 47.0 16.2 58 83 A E E -BC 44 76A 44 18,-3.7 18,-2.8 -2,-0.3 2,-0.3 -0.934 28.6-177.3-106.7 128.7 -1.8 44.2 15.5 59 84 A A E -BC 43 75A 2 -16,-2.8 -16,-2.5 -2,-0.5 2,-0.4 -0.894 17.3-155.8-123.2 152.1 0.1 44.4 12.2 60 85 A K E -BC 42 74A 76 14,-2.2 13,-3.6 -2,-0.3 14,-1.2 -0.988 10.6-173.5-129.4 127.7 2.7 42.3 10.3 61 86 A V E -BC 41 72A 0 -20,-2.0 -20,-2.5 -2,-0.4 2,-0.4 -0.973 12.0-151.8-124.3 120.7 5.1 43.7 7.8 62 87 A W E -BC 40 71A 30 9,-2.1 9,-2.3 -2,-0.5 2,-0.4 -0.751 18.2-174.1 -86.7 134.4 7.3 41.6 5.6 63 88 A E E -BC 39 70A 63 -24,-1.6 -24,-2.8 -2,-0.4 2,-0.4 -0.995 17.7-140.3-135.3 127.4 10.5 43.3 4.7 64 89 A K E > -BC 38 69A 61 5,-3.0 5,-0.6 -2,-0.4 -26,-0.3 -0.703 6.2-158.7 -82.2 136.5 13.2 42.1 2.3 65 90 A V T 5S+ 0 0 83 -28,-1.2 -27,-0.1 -2,-0.4 -1,-0.1 0.831 89.2 39.3 -86.4 -35.1 16.8 42.8 3.3 66 91 A W T 5S+ 0 0 203 -29,-0.5 2,-0.3 3,-0.0 -1,-0.2 0.214 119.0 48.0 -99.3 14.4 18.6 42.5 -0.1 67 92 A E T 5S- 0 0 117 2,-0.1 2,-1.4 -3,-0.1 -3,-0.1 -0.965 91.5-105.7-145.0 157.9 15.9 44.2 -2.1 68 93 A N T 5S+ 0 0 164 -2,-0.3 2,-0.3 -5,-0.1 -3,-0.1 -0.703 73.4 126.1 -88.1 89.0 13.9 47.4 -1.6 69 94 A F E < +C 64 0A 76 -2,-1.4 -5,-3.0 -5,-0.6 2,-0.3 -0.908 25.8 161.5-156.3 120.4 10.6 45.7 -0.6 70 95 A K E -C 63 0A 89 -2,-0.3 2,-0.3 -7,-0.2 -7,-0.2 -0.991 12.4-177.6-136.6 150.9 8.2 45.9 2.3 71 96 A Q E -C 62 0A 82 -9,-2.3 -9,-2.1 -2,-0.3 2,-0.7 -1.000 30.8-118.8-150.5 138.9 4.6 44.7 2.5 72 97 A L E +C 61 0A 9 -2,-0.3 -11,-0.2 -11,-0.2 3,-0.1 -0.731 30.7 175.8 -83.9 117.2 1.7 44.7 4.9 73 98 A Q E + 0 0 85 -13,-3.6 2,-0.3 -2,-0.7 -12,-0.2 0.804 64.1 2.3 -87.0 -32.2 0.9 41.1 5.6 74 99 A S E -C 60 0A 54 -14,-1.2 -14,-2.2 2,-0.0 -1,-0.3 -0.989 49.6-178.2-162.7 136.1 -1.8 41.6 8.3 75 100 A F E +C 59 0A 31 -2,-0.3 -16,-0.2 -16,-0.2 -3,-0.0 -0.836 26.4 151.6-147.4 107.5 -3.7 44.4 10.0 76 101 A Q E -C 58 0A 42 -18,-2.8 -18,-3.7 -2,-0.3 2,-0.1 -0.968 43.8-107.3-142.1 144.8 -6.2 43.4 12.7 77 102 A P E -C 57 0A 76 0, 0.0 2,-0.3 0, 0.0 -20,-0.3 -0.477 34.0-121.9 -64.3 142.2 -7.8 44.8 15.9 78 103 A V 0 0 58 -22,-1.4 -22,-0.2 1,-0.1 -34,-0.0 -0.672 360.0 360.0 -73.1 142.8 -6.7 43.2 19.2 79 104 A G 0 0 128 -2,-0.3 -1,-0.1 -22,-0.0 -22,-0.0 0.685 360.0 360.0 -59.6 360.0 -9.9 41.9 20.8 80 !* 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 81 24 B E 0 0 70 0, 0.0 29,-0.1 0, 0.0 31,-0.1 0.000 360.0 360.0 360.0 144.4 10.7 50.0 20.6 82 25 B N + 0 0 83 4,-0.0 2,-0.3 5,-0.0 3,-0.0 0.089 360.0 136.9-109.5 16.0 11.5 53.7 20.0 83 26 B D >> - 0 0 55 1,-0.2 4,-1.9 2,-0.0 3,-0.7 -0.523 57.8-136.0 -62.4 124.6 13.9 52.7 17.1 84 27 B L H 3> S+ 0 0 128 -2,-0.3 4,-1.6 1,-0.3 -1,-0.2 0.825 102.5 54.4 -58.3 -32.6 13.0 55.3 14.5 85 28 B E H 3> S+ 0 0 70 2,-0.2 4,-1.3 1,-0.2 -1,-0.3 0.839 106.1 50.9 -68.8 -36.3 13.0 52.6 11.8 86 29 B A H <> S+ 0 0 5 -3,-0.7 4,-1.7 2,-0.2 -2,-0.2 0.875 109.7 50.7 -70.8 -37.1 10.5 50.5 13.6 87 30 B I H X S+ 0 0 34 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.867 108.2 54.1 -63.4 -36.1 8.2 53.5 14.0 88 31 B E H X S+ 0 0 104 -4,-1.6 4,-1.6 1,-0.2 -2,-0.2 0.796 108.7 46.9 -69.6 -32.6 8.6 54.1 10.3 89 32 B L H X S+ 0 0 15 -4,-1.3 4,-2.4 2,-0.2 -1,-0.2 0.823 110.3 53.7 -76.2 -33.6 7.4 50.6 9.4 90 33 B A H X S+ 0 0 0 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.916 108.7 48.4 -67.4 -44.3 4.5 51.0 11.8 91 34 B R H X S+ 0 0 118 -4,-2.3 4,-2.8 2,-0.2 5,-0.2 0.919 109.9 53.1 -58.1 -44.4 3.5 54.2 10.1 92 35 B F H X S+ 0 0 39 -4,-1.6 4,-2.5 1,-0.2 -2,-0.2 0.918 106.7 53.5 -56.1 -45.3 3.8 52.3 6.8 93 36 B A H X S+ 0 0 0 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.922 111.7 43.3 -55.3 -49.4 1.5 49.6 8.2 94 37 B V H X S+ 0 0 4 -4,-2.1 4,-2.9 2,-0.2 11,-0.2 0.956 114.1 50.5 -63.7 -50.7 -1.2 52.1 9.1 95 38 B A H X S+ 0 0 54 -4,-2.8 4,-2.1 1,-0.2 -1,-0.2 0.843 110.9 50.0 -53.9 -39.4 -0.9 54.0 5.8 96 39 B E H X S+ 0 0 60 -4,-2.5 4,-1.8 -5,-0.2 -1,-0.2 0.837 109.1 50.6 -70.4 -35.3 -1.2 50.7 3.9 97 40 B H H X S+ 0 0 30 -4,-1.9 4,-1.9 -5,-0.2 5,-0.4 0.931 110.3 52.4 -65.7 -43.9 -4.3 49.7 5.9 98 41 B N H X S+ 0 0 34 -4,-2.9 4,-2.4 1,-0.2 5,-0.3 0.912 112.5 42.2 -58.5 -45.0 -5.7 53.1 5.0 99 42 B S H < S+ 0 0 80 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.813 116.0 49.4 -77.6 -22.0 -5.1 52.7 1.3 100 43 B K H < S+ 0 0 130 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.776 132.7 13.9 -80.6 -27.0 -6.3 49.1 1.2 101 44 B T H < S- 0 0 74 -4,-1.9 -2,-0.2 -5,-0.1 -3,-0.2 0.476 94.9-122.5-126.7 -13.8 -9.5 49.7 3.0 102 45 B N < + 0 0 141 -4,-2.4 -4,-0.2 -5,-0.4 -3,-0.2 0.988 59.8 146.4 57.7 62.2 -9.9 53.5 3.0 103 46 B A - 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