==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 23-APR-09 3H6R . COMPND 2 MOLECULE: CLITOCYPIN ANALOG; . SOURCE 2 ORGANISM_SCIENTIFIC: CLITOCYBE NEBULARIS; . AUTHOR M.RENKO,J.SABOTIC,J.BRZIN,D.TURK . 304 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15422.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 189 62.2 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 . 117 38.5 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 . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 1 0.3 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 . 43 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 18 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 2 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+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 . 12 4 4 5 1 0 2 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 2 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 M 0 0 203 0, 0.0 2,-0.3 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 175.2 3.6 20.1 1.1 2 2 A A + 0 0 83 1,-0.4 0, 0.0 2,-0.0 0, 0.0 -0.880 360.0 38.3-169.4-179.2 1.6 22.4 3.3 3 3 A S S S- 0 0 50 -2,-0.3 -1,-0.4 2,-0.1 2,-0.1 0.465 106.1 -38.9 41.0 167.0 2.2 23.3 6.8 4 4 A L - 0 0 19 94,-0.1 2,-0.1 1,-0.1 52,-0.1 -0.258 62.2-129.8 -62.2 128.4 5.5 24.0 8.3 5 5 A E - 0 0 83 1,-0.1 49,-0.1 -2,-0.1 -1,-0.1 -0.425 31.1 -95.1 -77.2 151.3 8.3 21.6 7.3 6 6 A D S S+ 0 0 44 -2,-0.1 2,-0.3 50,-0.1 49,-0.2 -0.310 73.8 96.5 -60.3 148.1 10.5 19.9 9.8 7 7 A G E S-A 54 0A 11 47,-1.9 47,-3.3 -3,-0.1 2,-0.4 -0.962 74.1 -53.6 161.1-167.6 13.8 21.6 10.6 8 8 A T E +A 53 0A 35 144,-0.4 144,-2.7 -2,-0.3 2,-0.3 -0.818 58.4 169.7-107.9 130.4 15.7 24.0 12.9 9 9 A Y E -AB 52 151A 9 43,-2.9 43,-2.8 -2,-0.4 2,-0.4 -0.944 34.9-130.6-137.1 160.8 14.0 27.4 13.5 10 10 A R E - B 0 150A 44 140,-2.2 140,-2.5 -2,-0.3 2,-0.6 -0.897 27.4-145.3-107.7 145.5 14.2 30.5 15.6 11 11 A L E - B 0 149A 0 39,-0.4 17,-2.3 -2,-0.4 2,-0.4 -0.944 11.0-163.6-121.6 110.4 10.8 31.6 17.1 12 12 A R E -CB 27 148A 27 136,-2.5 136,-2.5 -2,-0.6 2,-0.4 -0.808 23.1-120.7-101.0 131.0 10.1 35.2 17.5 13 13 A A E + B 0 147A 26 13,-2.8 13,-0.4 -2,-0.4 134,-0.2 -0.558 52.4 140.5 -70.6 115.7 7.2 36.5 19.8 14 14 A V E - B 0 146A 11 132,-3.4 132,-2.2 -2,-0.4 2,-0.3 -0.558 39.3-122.0-134.9-165.0 4.6 38.5 17.7 15 15 A T E - B 0 145A 38 3,-0.9 128,-0.1 130,-0.3 86,-0.0 -0.918 25.0-110.5-140.4 165.8 0.7 38.7 17.7 16 16 A T S S+ 0 0 31 128,-2.3 127,-0.1 -2,-0.3 -1,-0.1 0.830 119.8 47.0 -67.8 -29.6 -2.0 38.2 15.2 17 17 A H S S+ 0 0 119 127,-0.3 -1,-0.2 1,-0.3 3,-0.1 0.833 127.6 26.4 -85.4 -18.5 -2.7 42.0 15.1 18 18 A N S S+ 0 0 90 1,-0.1 -3,-0.9 0, 0.0 -1,-0.3 -0.625 70.2 158.1-142.8 70.3 1.0 42.9 14.7 19 19 A P S S+ 0 0 19 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.684 74.6 42.0 -70.6 -20.7 2.7 39.8 13.1 20 20 A D + 0 0 105 1,-0.1 3,-0.1 -3,-0.1 -6,-0.1 -0.649 61.0 163.9-130.4 84.6 5.6 41.8 11.8 21 21 A P - 0 0 62 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.803 45.5-124.5 -70.4 -28.5 6.9 44.3 14.3 22 22 A G - 0 0 32 0, 0.0 3,-0.1 0, 0.0 2,-0.0 -0.899 56.9 -4.0 121.4-153.5 10.2 45.0 12.7 23 23 A V S S+ 0 0 151 -2,-0.3 -3,-0.0 1,-0.2 0, 0.0 -0.330 105.4 53.1 -77.3 157.6 13.8 44.8 14.0 24 24 A G - 0 0 58 1,-0.1 -1,-0.2 18,-0.1 0, 0.0 0.882 69.6-178.1 91.6 44.2 14.5 43.9 17.6 25 25 A G - 0 0 6 -3,-0.1 17,-0.6 17,-0.1 2,-0.4 -0.176 26.7-133.3 -76.6 161.9 12.6 40.7 18.3 26 26 A E E - D 0 41A 70 -13,-0.4 -13,-2.8 15,-0.2 2,-0.3 -0.974 31.5-161.8-108.4 136.6 12.3 38.6 21.5 27 27 A Y E -CD 12 40A 39 13,-2.8 13,-2.4 -2,-0.4 2,-0.3 -0.826 29.0 -93.4-127.1 151.1 12.9 34.9 20.8 28 28 A A E - D 0 39A 0 -17,-2.3 2,-0.4 -2,-0.3 -17,-0.3 -0.534 51.0-169.4 -64.2 139.1 12.0 31.7 22.6 29 29 A T E - D 0 38A 0 9,-2.9 9,-2.5 -2,-0.3 21,-0.2 -0.978 19.7-133.8-140.6 123.0 15.1 30.9 24.7 30 30 A V - 0 0 11 19,-2.7 7,-0.1 -2,-0.4 3,-0.1 -0.480 20.1-179.6 -75.1 152.3 16.0 27.9 26.6 31 31 A E - 0 0 59 1,-0.5 -1,-0.1 4,-0.3 59,-0.0 -0.265 56.3 -54.2-145.3 42.7 17.4 28.5 30.1 32 32 A G S > S- 0 0 37 3,-0.1 3,-1.6 2,-0.1 -1,-0.5 0.053 76.8 -48.3 102.2 151.2 18.1 25.1 31.5 33 33 A A T 3 S+ 0 0 53 1,-0.3 58,-0.1 -3,-0.1 42,-0.0 -0.305 123.1 1.9 -53.4 135.5 16.4 21.7 32.1 34 34 A R T 3 S+ 0 0 127 56,-2.2 -1,-0.3 1,-0.2 57,-0.1 0.491 105.3 120.4 59.9 12.2 13.0 22.0 33.7 35 35 A Q S < S- 0 0 110 -3,-1.6 55,-2.3 55,-0.2 -4,-0.3 -0.662 74.5 -88.0-103.2 157.7 13.3 25.8 33.8 36 36 A P B -E 89 0A 50 0, 0.0 2,-0.3 0, 0.0 53,-0.3 -0.276 39.0-121.3 -60.1 141.8 10.8 28.2 32.1 37 37 A V - 0 0 0 51,-2.4 93,-2.3 93,-0.2 51,-0.3 -0.705 37.2-150.8 -80.7 141.6 11.6 29.0 28.5 38 38 A K E -DF 29 129A 62 -9,-2.5 -9,-2.9 -2,-0.3 2,-0.6 -0.677 16.8-121.9-115.7 171.5 12.1 32.9 28.2 39 39 A A E +D 28 0A 2 89,-1.6 -11,-0.2 -11,-0.2 -27,-0.1 -0.960 48.2 159.4-112.2 111.3 11.6 35.6 25.5 40 40 A E E -D 27 0A 37 -13,-2.4 -13,-2.8 -2,-0.6 88,-0.0 -0.962 42.0 -93.3-136.1 157.3 15.0 37.3 25.0 41 41 A P E -D 26 0A 43 0, 0.0 2,-2.1 0, 0.0 -15,-0.2 -0.190 44.0-102.5 -68.5 155.2 16.8 39.4 22.3 42 42 A S S S+ 0 0 64 -17,-0.6 -18,-0.1 4,-0.1 -17,-0.1 -0.618 75.0 138.2 -75.7 78.6 18.9 37.7 19.7 43 43 A T >> - 0 0 49 -2,-2.1 3,-3.2 1,-0.1 4,-1.5 -0.866 67.4 -86.3-127.1 166.8 22.1 38.7 21.4 44 44 A P T 34 S+ 0 0 117 0, 0.0 4,-0.4 0, 0.0 3,-0.3 0.771 121.1 47.8 -35.8 -56.1 25.5 37.2 22.2 45 45 A P T 34 S+ 0 0 85 0, 0.0 -3,-0.1 0, 0.0 4,-0.0 0.551 123.4 32.5 -70.2 -3.2 24.7 35.6 25.5 46 46 A F T X4 S+ 0 0 40 -3,-3.2 3,-1.4 -5,-0.1 -16,-0.2 0.565 82.9 94.7-121.7 -24.0 21.5 33.9 24.1 47 47 A S G >< S+ 0 0 46 -4,-1.5 3,-1.8 -3,-0.3 4,-0.0 0.870 87.3 52.9 -46.6 -41.3 21.8 33.0 20.4 48 48 A E G 3 S+ 0 0 105 -4,-0.4 3,-0.5 1,-0.3 -1,-0.3 0.770 107.8 53.0 -70.0 -20.0 22.8 29.4 20.9 49 49 A Q G < S+ 0 0 28 -3,-1.4 -19,-2.7 1,-0.2 -1,-0.3 0.301 97.6 69.9 -95.0 9.7 19.9 28.9 23.2 50 50 A Q S < S+ 0 0 0 -3,-1.8 2,-0.5 -21,-0.2 -39,-0.4 0.123 71.6 97.0-114.1 12.5 17.3 30.2 20.6 51 51 A I - 0 0 28 -3,-0.5 16,-1.7 -41,-0.1 2,-0.4 -0.926 50.8-173.2-108.4 134.3 17.4 27.4 18.0 52 52 A W E -AG 9 66A 0 -43,-2.8 -43,-2.9 -2,-0.5 2,-0.5 -0.986 24.5-132.3-130.3 139.6 14.7 24.8 18.1 53 53 A Q E -AG 8 65A 39 12,-3.0 12,-3.2 -2,-0.4 2,-0.5 -0.786 27.4-163.4 -89.0 123.2 14.1 21.5 16.1 54 54 A V E +AG 7 64A 0 -47,-3.3 -47,-1.9 -2,-0.5 2,-0.4 -0.934 11.1 179.0-112.5 132.4 10.4 21.5 15.0 55 55 A T E - G 0 63A 27 8,-1.9 8,-1.8 -2,-0.5 2,-0.5 -0.983 23.1-140.0-140.4 136.1 8.9 18.2 13.9 56 56 A R E - G 0 62A 101 -2,-0.4 6,-0.2 6,-0.2 -50,-0.1 -0.747 19.5-147.5 -96.7 131.8 5.6 17.2 12.7 57 57 A N > - 0 0 49 4,-3.4 3,-2.0 -2,-0.5 179,-0.0 -0.331 35.7 -99.0 -88.1 168.6 4.2 13.8 13.9 58 58 A S T 3 S+ 0 0 52 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.776 123.5 69.3 -60.6 -18.7 1.9 11.5 11.8 59 59 A D T 3 S- 0 0 101 2,-0.2 -1,-0.3 1,-0.1 3,-0.1 0.393 115.9-114.2 -63.8 -22.7 -0.8 13.2 13.9 60 60 A G S < S+ 0 0 22 -3,-2.0 2,-0.2 1,-0.3 -2,-0.1 0.381 82.9 114.2 91.3 -4.4 -0.3 16.6 12.2 61 61 A Q - 0 0 46 36,-0.1 -4,-3.4 34,-0.0 2,-0.4 -0.671 56.4-133.0 -98.2 162.2 0.9 18.0 15.6 62 62 A Y E -GH 56 96A 2 34,-2.8 34,-2.7 -2,-0.2 2,-0.3 -0.851 9.3-150.6-124.5 149.6 4.4 19.3 16.4 63 63 A T E -G 55 0A 5 -8,-1.8 -8,-1.9 -2,-0.4 2,-0.5 -0.771 12.9-153.2-103.5 154.3 7.1 19.1 19.0 64 64 A I E -G 54 0A 0 30,-0.4 13,-2.4 -2,-0.3 2,-0.3 -0.949 24.3-177.0-130.6 102.5 9.5 22.1 19.5 65 65 A K E -GI 53 76A 29 -12,-3.2 -12,-3.0 -2,-0.5 2,-0.4 -0.822 26.7-109.0-113.8 148.4 12.7 20.7 20.9 66 66 A Y E S-G 52 0A 55 9,-2.5 9,-0.3 -2,-0.3 -14,-0.2 -0.566 84.3 -13.2 -80.5 126.7 15.9 22.4 22.0 67 67 A Q S S- 0 0 72 -16,-1.7 2,-0.4 -2,-0.4 -1,-0.2 0.959 103.4 -75.6 53.2 83.3 19.1 22.1 19.9 68 68 A G S S- 0 0 22 -3,-0.3 2,-0.3 2,-0.1 -1,-0.1 -0.093 77.4 -87.9 41.2 -90.3 18.5 19.3 17.4 69 69 A L S S+ 0 0 132 -2,-0.4 4,-0.1 5,-0.1 5,-0.0 -0.939 79.5 104.6 176.1-167.1 18.8 16.1 19.5 70 70 A N + 0 0 147 -2,-0.3 4,-0.1 1,-0.3 -2,-0.1 0.279 52.9 115.8 89.0 -7.2 21.4 13.6 20.8 71 71 A A S S- 0 0 66 2,-0.2 -1,-0.3 1,-0.1 3,-0.1 -0.169 88.2 -88.4 -78.1-173.4 21.8 14.5 24.5 72 72 A P S S+ 0 0 116 0, 0.0 2,-0.4 0, 0.0 -2,-0.1 0.970 113.6 22.2 -61.7 -47.3 20.7 12.0 27.1 73 73 A F S S- 0 0 134 -4,-0.1 2,-0.3 19,-0.0 -2,-0.2 -0.927 79.2-124.0-125.0 143.5 17.2 13.3 27.0 74 74 A E - 0 0 112 -2,-0.4 2,-0.4 -3,-0.1 -7,-0.1 -0.642 31.1-169.2 -81.4 129.1 15.2 15.4 24.5 75 75 A Y + 0 0 76 -2,-0.3 -9,-2.5 -9,-0.3 2,-0.3 -0.956 19.3 139.6-117.3 146.2 13.9 18.6 26.0 76 76 A G E -IJ 65 91A 0 15,-2.2 15,-2.9 -2,-0.4 -11,-0.3 -0.929 58.4 -33.0-164.5-176.0 11.4 20.9 24.4 77 77 A F E S+ J 0 90A 0 -13,-2.4 17,-2.6 -2,-0.3 -13,-0.3 -0.357 77.5 145.1 -50.8 130.8 8.3 23.1 25.0 78 78 A S E - J 0 89A 5 11,-1.2 11,-2.0 15,-0.2 2,-0.3 -0.864 37.4-138.4-155.1-179.2 6.4 21.4 27.7 79 79 A Y - 0 0 52 13,-0.3 3,-0.2 -2,-0.3 9,-0.1 -0.982 9.9-156.6-150.9 146.7 4.2 21.9 30.8 80 80 A D S S+ 0 0 112 1,-0.4 2,-0.5 7,-0.3 -1,-0.2 0.887 95.9 1.6 -82.0 -68.3 3.9 20.4 34.2 81 81 A Q S S- 0 0 130 2,-0.0 2,-1.1 0, 0.0 -1,-0.4 -0.941 78.6-130.9-118.0 130.2 0.3 21.4 34.7 82 82 A L + 0 0 22 -2,-0.5 -3,-0.0 -3,-0.2 6,-0.0 -0.652 52.2 139.5 -83.3 99.2 -1.5 23.2 31.9 83 83 A E > - 0 0 94 -2,-1.1 3,-2.2 4,-0.1 49,-0.3 -0.927 62.2 -71.4-135.7 161.4 -3.2 26.2 33.7 84 84 A P T 3 S+ 0 0 67 0, 0.0 49,-0.2 0, 0.0 37,-0.0 -0.321 120.0 3.0 -58.3 134.4 -3.7 29.9 32.9 85 85 A N T 3 S+ 0 0 76 47,-2.8 48,-0.1 1,-0.2 41,-0.1 0.380 91.4 147.6 62.3 9.5 -0.3 31.8 33.1 86 86 A A < - 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