==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 02-FEB-09 2KER . COMPND 2 MOLECULE: ALPHA-AMYLASE INHIBITOR Z-2685; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES PARVULUS; . AUTHOR S.REHM,S.HAN,I.HASSANI,A.SOKOCEVIC,H.R.A.JONKER,J.W.ENGELS, . 78 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5029.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 43 55.1 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 . 20 25.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 1.3 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 . 17 21.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 2 2.6 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+4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 0 0 2 1 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 119 0, 0.0 3,-0.1 0, 0.0 7,-0.0 0.000 360.0 360.0 360.0 -56.9 7.4 14.4 8.6 2 2 A T + 0 0 149 1,-0.2 2,-1.0 0, 0.0 0, 0.0 0.993 360.0 49.5 -71.4 -66.6 3.7 14.3 9.7 3 3 A G + 0 0 56 1,-0.1 -1,-0.2 5,-0.1 3,-0.2 -0.649 67.1 160.9 -79.6 102.9 2.5 11.1 7.9 4 4 A S + 0 0 72 -2,-1.0 -1,-0.1 1,-0.1 5,-0.0 -0.751 14.9 136.2-127.6 81.9 5.1 8.5 8.7 5 5 A P S S- 0 0 44 0, 0.0 64,-0.6 0, 0.0 -1,-0.1 0.775 75.8 -11.1 -93.6 -33.0 3.7 5.0 8.1 6 6 A V S S- 0 0 12 62,-0.2 63,-0.2 4,-0.2 25,-0.1 -0.284 122.2 -18.9-137.8-142.7 6.6 3.3 6.4 7 7 A A S S- 0 0 23 1,-0.2 2,-2.7 23,-0.2 24,-0.0 0.266 81.8-129.8 -58.7 10.0 10.0 4.2 4.7 8 8 A E S S+ 0 0 124 1,-0.2 -1,-0.2 2,-0.1 -5,-0.1 -0.206 96.6 74.9 72.6 -50.4 8.5 7.8 4.6 9 9 A a S S+ 0 0 48 -2,-2.7 2,-0.5 -5,-0.0 15,-0.2 0.564 77.6 87.9 -74.8 -8.5 9.3 8.4 0.9 10 10 A V - 0 0 5 13,-0.3 2,-0.5 14,-0.1 13,-0.3 -0.805 60.2-172.4 -96.0 132.0 6.5 6.1 -0.2 11 11 A E E -A 22 0A 124 11,-2.0 11,-3.3 -2,-0.5 2,-0.2 -0.967 5.9-160.6-132.9 114.5 3.1 7.9 -0.5 12 12 A Y E -A 21 0A 64 -2,-0.5 2,-0.3 9,-0.3 9,-0.3 -0.613 3.8-169.3 -90.1 155.7 -0.2 6.2 -1.2 13 13 A F E -A 20 0A 117 7,-0.9 7,-1.9 -2,-0.2 2,-0.7 -0.960 21.9-126.0-135.0 152.7 -3.3 7.8 -2.6 14 14 A Q E +A 19 0A 70 -2,-0.3 2,-0.7 5,-0.2 5,-0.2 -0.872 26.8 173.3-108.7 105.9 -6.8 6.4 -2.7 15 15 A S - 0 0 35 3,-2.8 2,-1.5 -2,-0.7 3,-0.4 -0.708 65.6 -82.3-108.3 75.9 -8.5 6.3 -6.1 16 16 A W S S+ 0 0 199 -2,-0.7 41,-0.7 1,-0.3 42,-0.0 -0.449 119.2 3.8 66.6 -86.2 -11.6 4.3 -5.2 17 17 A R S S+ 0 0 145 -2,-1.5 39,-0.6 39,-0.2 2,-0.4 0.075 120.0 82.1-117.5 24.5 -10.2 0.7 -5.4 18 18 A Y E - B 0 55A 109 -3,-0.4 -3,-2.8 37,-0.2 2,-1.1 -0.918 53.4-169.7-137.3 100.3 -6.6 1.6 -6.1 19 19 A T E -AB 14 54A 2 35,-2.6 2,-0.8 -2,-0.4 35,-0.6 -0.821 19.0-161.5 -90.6 95.3 -4.3 2.6 -3.2 20 20 A D E -AB 13 53A 10 -7,-1.9 -7,-0.9 -2,-1.1 2,-0.8 -0.729 6.9-167.4 -83.4 107.9 -1.3 3.9 -5.2 21 21 A V E -A 12 0A 0 31,-1.1 2,-0.7 -2,-0.8 -9,-0.3 -0.865 5.4-170.3 -98.8 107.9 1.8 3.9 -3.1 22 22 A H E -A 11 0A 47 -11,-3.3 -11,-2.0 -2,-0.8 29,-0.2 -0.906 5.9-159.3-100.5 110.3 4.4 5.9 -5.0 23 23 A N + 0 0 8 27,-2.2 -13,-0.3 -2,-0.7 24,-0.0 -0.465 19.9 172.3 -82.2 159.4 7.8 5.7 -3.4 24 24 A G + 0 0 57 -15,-0.2 -14,-0.1 -2,-0.1 -1,-0.1 0.156 45.7 110.2-151.7 23.5 10.6 8.3 -4.0 25 25 A a S S- 0 0 44 2,-0.3 3,-0.1 1,-0.1 -15,-0.1 0.637 82.2-125.2 -75.6 -17.0 13.3 7.4 -1.6 26 26 A A S S+ 0 0 83 1,-0.3 2,-0.3 21,-0.1 -1,-0.1 0.329 84.1 82.1 85.1 -4.3 15.5 6.3 -4.6 27 27 A D S S- 0 0 79 20,-0.1 2,-0.4 0, 0.0 -2,-0.3 -0.909 90.7 -97.0-126.9 156.3 15.9 2.9 -2.9 28 28 A A + 0 0 61 -2,-0.3 2,-0.4 20,-0.1 19,-0.2 -0.596 45.0 179.9 -71.6 126.1 13.8 -0.2 -2.8 29 29 A V E -C 46 0B 18 17,-0.7 17,-3.2 -2,-0.4 2,-0.5 -0.990 26.8-126.5-132.4 140.5 11.7 -0.4 0.4 30 30 A S E -C 45 0B 17 40,-0.5 40,-2.6 -2,-0.4 2,-0.4 -0.713 32.0-175.6 -88.2 123.9 9.2 -3.0 1.5 31 31 A V E -CD 44 69B 0 13,-3.4 13,-2.7 -2,-0.5 2,-0.3 -0.927 9.3-166.7-122.9 146.1 5.9 -1.6 2.4 32 32 A T E - D 0 68B 13 36,-3.7 36,-3.1 -2,-0.4 2,-0.4 -0.883 9.6-144.8-125.0 159.4 2.8 -3.2 3.9 33 33 A V E - D 0 67B 0 8,-0.3 2,-0.6 -2,-0.3 8,-0.3 -0.988 4.3-146.0-132.2 138.5 -0.8 -2.0 4.2 34 34 A E E - D 0 66B 90 32,-3.2 31,-3.3 -2,-0.4 32,-1.3 -0.894 23.5-157.4-107.0 116.4 -3.3 -2.5 6.9 35 35 A Y E - D 0 64B 11 -2,-0.6 29,-0.3 29,-0.3 21,-0.1 -0.457 35.4-104.7 -92.7 163.6 -6.9 -2.7 5.7 36 36 A T S S- 0 0 75 27,-2.0 28,-0.1 -2,-0.1 -1,-0.1 0.696 119.2 -8.3 -52.9 -22.0 -10.3 -2.2 7.3 37 37 A H S S- 0 0 154 26,-0.1 -2,-0.1 0, 0.0 25,-0.1 0.312 106.4 -92.0-135.6 -74.1 -10.3 -6.0 7.1 38 38 A G - 0 0 41 -4,-0.1 -4,-0.1 2,-0.1 26,-0.0 0.248 29.0-173.5 148.8 80.5 -7.5 -7.6 5.2 39 39 A Q - 0 0 91 16,-0.2 16,-0.1 1,-0.1 23,-0.0 0.179 64.1 -98.9 -74.7 20.0 -7.7 -8.4 1.5 40 40 A W S S+ 0 0 220 1,-0.0 -1,-0.1 2,-0.0 -2,-0.1 0.985 90.6 109.4 59.8 87.2 -4.3 -10.1 2.0 41 41 A A + 0 0 30 -8,-0.3 2,-1.7 13,-0.0 -8,-0.3 0.196 22.7 138.0-168.6 29.1 -1.5 -7.7 0.8 42 42 A P + 0 0 58 0, 0.0 -10,-0.2 0, 0.0 2,-0.1 -0.273 68.0 46.0 -88.9 54.2 0.4 -6.5 4.0 43 43 A b + 0 0 35 -2,-1.7 2,-0.3 -12,-0.2 -11,-0.3 -0.388 57.4 141.0 173.3 111.8 3.9 -6.8 2.5 44 44 A R E -C 31 0B 102 -13,-2.7 -13,-3.4 30,-0.1 2,-0.2 -0.927 40.6-126.9-154.8 131.6 5.3 -5.7 -0.9 45 45 A V E -C 30 0B 39 -15,-0.3 2,-0.3 -2,-0.3 -15,-0.3 -0.573 24.9-139.9 -82.1 142.7 8.7 -4.2 -1.8 46 46 A I E -C 29 0B 0 -17,-3.2 -17,-0.7 -2,-0.2 6,-0.1 -0.752 6.4-130.3-101.5 146.6 8.7 -1.0 -3.8 47 47 A E > - 0 0 140 -2,-0.3 3,-3.8 4,-0.3 2,-0.5 -0.723 50.7 -79.6 -87.3 143.4 11.0 0.0 -6.6 48 48 A P T 3 S- 0 0 74 0, 0.0 -20,-0.1 0, 0.0 -24,-0.1 -0.276 121.3 -2.2 -41.2 95.4 12.6 3.5 -6.3 49 49 A G T 3 S+ 0 0 46 -2,-0.5 -25,-0.1 -22,-0.3 2,-0.1 0.541 110.9 126.2 95.3 6.9 9.8 5.7 -7.5 50 50 A G < - 0 0 21 -3,-3.8 -27,-2.2 1,-0.1 2,-0.2 -0.181 52.2-117.7 -90.3-174.5 7.5 2.8 -8.2 51 51 A W - 0 0 140 -29,-0.2 2,-0.3 -3,-0.1 -4,-0.3 -0.723 7.9-155.4-120.1 167.4 4.0 1.9 -7.1 52 52 A A - 0 0 7 -31,-0.3 -31,-1.1 -2,-0.2 2,-0.3 -0.888 19.1-142.2-146.1 111.2 2.2 -0.8 -5.2 53 53 A T E +B 20 0A 71 -2,-0.3 2,-0.4 -33,-0.2 -33,-0.2 -0.596 22.9 179.6 -77.6 130.5 -1.4 -1.4 -5.9 54 54 A F E -B 19 0A 10 -35,-0.6 -35,-2.6 -2,-0.3 2,-0.3 -0.999 41.4 -95.2-137.4 135.0 -3.5 -2.2 -2.9 55 55 A A E -B 18 0A 33 -2,-0.4 7,-0.3 -37,-0.2 9,-0.2 -0.294 50.8-154.1 -51.9 105.1 -7.2 -2.9 -2.8 56 56 A G - 0 0 0 -39,-0.6 6,-1.1 -2,-0.3 2,-1.0 0.292 43.2 -58.4 -66.9-157.8 -8.6 0.5 -1.9 57 57 A Y S S+ 0 0 97 -41,-0.7 -40,-0.2 4,-0.1 6,-0.1 -0.068 84.2 147.9 -83.5 40.9 -11.8 1.2 -0.1 58 58 A G > - 0 0 15 -2,-1.0 3,-1.4 1,-0.1 -41,-0.0 -0.281 61.4-119.0 -74.0 160.5 -13.9 -0.6 -2.7 59 59 A T T 3 S+ 0 0 152 1,-0.3 -1,-0.1 -2,-0.0 -2,-0.0 0.737 120.4 50.5 -70.7 -20.8 -17.1 -2.4 -1.9 60 60 A D T 3 S+ 0 0 92 2,-0.0 -1,-0.3 0, 0.0 2,-0.1 0.332 124.1 30.3 -94.8 5.1 -15.4 -5.6 -3.2 61 61 A G S < S- 0 0 14 -3,-1.4 -4,-0.1 1,-0.2 -5,-0.1 -0.184 83.3-116.6-131.8-137.7 -12.5 -4.8 -0.9 62 62 A N - 0 0 28 -6,-1.1 -1,-0.2 -7,-0.3 2,-0.1 0.249 44.0 -88.3-134.9 -96.7 -12.0 -3.0 2.4 63 63 A Y - 0 0 93 -8,-0.2 -27,-2.0 -6,-0.1 2,-0.3 -0.435 24.7-126.3 168.0 112.8 -9.9 0.1 2.8 64 64 A V E +D 35 0B 4 -29,-0.3 -29,-0.3 -9,-0.2 3,-0.1 -0.571 33.2 171.0 -66.6 130.2 -6.2 0.5 3.4 65 65 A T E + 0 0 74 -31,-3.3 2,-0.4 1,-0.4 -1,-0.2 0.733 57.8 21.7-113.1 -37.4 -5.9 2.7 6.5 66 66 A G E -D 34 0B 19 -32,-1.3 -32,-3.2 -61,-0.0 -1,-0.4 -0.997 61.9-140.7-140.1 137.0 -2.2 2.5 7.4 67 67 A L E -D 33 0B 4 -2,-0.4 2,-0.3 -34,-0.2 -34,-0.3 -0.639 21.5-168.0 -86.6 152.1 1.0 1.8 5.7 68 68 A H E -D 32 0B 97 -36,-3.1 -36,-3.7 -2,-0.3 2,-0.6 -0.974 27.5-108.7-138.5 146.2 3.6 -0.2 7.5 69 69 A T E -D 31 0B 83 -64,-0.6 -38,-0.3 -2,-0.3 2,-0.2 -0.726 37.9-153.0 -84.1 124.4 7.3 -0.8 6.7 70 70 A b - 0 0 14 -40,-2.6 -40,-0.5 -2,-0.6 -27,-0.1 -0.504 10.3-121.4 -92.3 158.6 7.8 -4.4 5.7 71 71 A D - 0 0 119 -2,-0.2 2,-0.1 2,-0.1 -40,-0.0 -0.863 55.3 -67.0-102.7 141.7 10.9 -6.6 6.0 72 72 A P S S+ 0 0 124 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 0.122 95.9 110.9 -23.8 79.9 12.6 -8.2 2.9 73 73 A A - 0 0 56 -2,-0.1 -2,-0.1 3,-0.0 0, 0.0 -0.560 40.5-177.8-166.8 88.6 9.8 -10.7 2.1 74 74 A T - 0 0 47 -2,-0.1 2,-0.8 -30,-0.1 3,-0.2 -0.748 40.2-105.2 -90.8 139.5 7.7 -10.3 -1.0 75 75 A P S S- 0 0 75 0, 0.0 -1,-0.0 0, 0.0 -32,-0.0 -0.544 100.9 -4.9 -65.2 104.8 4.9 -12.8 -1.7 76 76 A S S S- 0 0 111 -2,-0.8 2,-0.7 1,-0.1 -3,-0.0 0.951 71.6-164.9 70.0 91.8 6.3 -15.0 -4.5 77 77 A G 0 0 65 -3,-0.2 -1,-0.1 1,-0.2 -3,-0.0 -0.587 360.0 360.0-107.2 68.8 9.7 -13.6 -5.5 78 78 A V 0 0 204 -2,-0.7 -1,-0.2 0, 0.0 -2,-0.1 0.680 360.0 360.0 -93.9 360.0 10.3 -15.4 -8.8