==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 09-NOV-12 4HX2 . COMPND 2 MOLECULE: KERA; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS LICHENIFORMIS; . AUTHOR S.TRILLO-MUYO,S.MARTINEZ-RODRIGUEZ,J.L.AROLAS,F.X.GOMIS-RUTH . 772 4 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28538.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 539 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 72 9.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 102 13.2 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 . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 58 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 82 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 154 19.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.3 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 4 2 2 0 2 0 6 0 2 2 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 4 2 4 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 PARALLEL BRIDGES PER LADDER . 6 6 0 0 2 0 0 2 4 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 . 6 0 0 2 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 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 0 100 0, 0.0 2,-0.5 0, 0.0 78,-0.3 0.000 360.0 360.0 360.0 29.3 -36.7 -1.0 -2.7 2 2 A Q - 0 0 50 76,-0.2 2,-0.4 74,-0.1 78,-0.2 -0.745 360.0-159.6 -90.2 130.8 -35.1 -4.3 -3.9 3 3 A T - 0 0 70 76,-3.1 78,-0.2 -2,-0.5 75,-0.0 -0.863 9.8-143.0-106.0 132.7 -31.3 -4.6 -3.7 4 4 A V - 0 0 73 -2,-0.4 76,-0.1 76,-0.2 78,-0.1 -0.888 21.2-132.5 -99.1 110.5 -29.4 -7.2 -5.8 5 5 A P > - 0 0 13 0, 0.0 3,-1.8 0, 0.0 199,-0.1 -0.327 23.6-113.4 -60.3 145.3 -26.4 -8.7 -3.7 6 6 A Y T 3> S+ 0 0 66 1,-0.3 4,-1.9 197,-0.2 198,-0.1 0.778 111.7 68.1 -51.5 -32.3 -23.1 -8.7 -5.7 7 7 A G H 3> S+ 0 0 2 2,-0.2 4,-2.0 1,-0.2 6,-0.3 0.754 87.9 63.4 -59.8 -32.6 -23.2 -12.5 -5.7 8 8 A I H <>>S+ 0 0 2 -3,-1.8 5,-2.3 1,-0.2 6,-0.6 0.985 113.2 32.6 -65.5 -51.9 -26.2 -12.8 -8.0 9 9 A P H 45S+ 0 0 54 0, 0.0 3,-0.4 0, 0.0 -2,-0.2 0.833 113.9 62.8 -72.5 -28.5 -24.5 -11.2 -11.1 10 10 A L H <5S+ 0 0 42 -4,-1.9 -2,-0.2 1,-0.2 -3,-0.2 0.913 110.6 36.9 -59.6 -44.9 -21.0 -12.6 -10.1 11 11 A I H <5S- 0 0 0 -4,-2.0 258,-2.4 -3,-0.2 259,-0.6 0.499 117.6-117.6 -84.8 -2.8 -22.2 -16.2 -10.5 12 12 A K T X5 + 0 0 69 -4,-0.5 4,-1.1 -3,-0.4 3,-0.4 0.734 69.8 141.8 70.8 32.8 -24.3 -15.0 -13.6 13 13 A A H >< + 0 0 0 -5,-2.3 4,-2.3 -6,-0.3 5,-0.1 0.787 65.8 62.6 -68.0 -29.0 -27.6 -16.0 -11.9 14 14 A D H > S+ 0 0 62 -6,-0.6 4,-1.8 1,-0.2 -1,-0.2 0.809 100.2 53.0 -66.1 -33.0 -29.2 -12.7 -13.3 15 15 A K H > S+ 0 0 95 -3,-0.4 4,-0.7 2,-0.2 -1,-0.2 0.883 110.5 45.9 -69.4 -42.2 -28.6 -14.0 -16.9 16 16 A V H ><>S+ 0 0 0 -4,-1.1 5,-1.7 2,-0.2 3,-0.8 0.906 113.3 49.7 -68.7 -41.8 -30.4 -17.4 -16.1 17 17 A Q H ><5S+ 0 0 17 -4,-2.3 3,-1.3 1,-0.2 -2,-0.2 0.864 105.2 58.5 -62.5 -36.4 -33.2 -15.5 -14.4 18 18 A A H 3<5S+ 0 0 89 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.723 100.0 57.5 -64.3 -24.5 -33.4 -13.2 -17.5 19 19 A Q T <<5S- 0 0 80 -3,-0.8 -1,-0.3 -4,-0.7 -2,-0.2 0.611 126.7-103.7 -79.1 -15.0 -34.1 -16.4 -19.6 20 20 A G T < 5S+ 0 0 52 -3,-1.3 2,-0.6 -4,-0.4 -3,-0.2 0.525 84.5 124.7 101.6 10.9 -37.1 -17.1 -17.4 21 21 A F < + 0 0 65 -5,-1.7 -1,-0.3 1,-0.1 -2,-0.2 -0.936 17.4 151.0-108.0 111.1 -35.6 -19.8 -15.2 22 22 A K S S- 0 0 68 -2,-0.6 64,-2.6 62,-0.1 65,-0.5 0.145 73.1 -85.1-127.8 11.7 -35.8 -19.0 -11.5 23 23 A G > + 0 0 0 209,-0.3 3,-2.1 1,-0.2 65,-0.4 0.495 65.0 172.1 92.9 4.7 -36.0 -22.3 -9.7 24 24 A A T 3 + 0 0 50 1,-0.3 -1,-0.2 63,-0.2 63,-0.2 -0.209 69.5 8.0 -52.9 132.3 -39.8 -22.8 -10.1 25 25 A N T 3 S+ 0 0 147 61,-0.6 2,-0.5 1,-0.2 -1,-0.3 0.392 97.8 124.9 73.4 6.1 -40.9 -26.3 -8.9 26 26 A V < - 0 0 7 -3,-2.1 62,-2.8 60,-0.1 2,-0.6 -0.826 55.6-140.2 -97.4 129.0 -37.4 -27.2 -7.6 27 27 A K E -a 88 0A 76 -2,-0.5 92,-2.4 90,-0.2 93,-1.7 -0.826 20.8-176.6 -94.5 117.0 -37.4 -28.3 -3.9 28 28 A V E -ab 89 120A 0 60,-2.5 62,-2.3 -2,-0.6 2,-0.5 -0.975 11.2-156.1-118.6 121.9 -34.4 -27.0 -1.9 29 29 A A E -ab 90 121A 0 91,-2.9 93,-2.6 -2,-0.5 2,-0.8 -0.863 2.9-156.5 -98.8 123.2 -33.9 -28.0 1.8 30 30 A V E -ab 91 122A 1 60,-2.9 62,-2.5 -2,-0.5 2,-0.9 -0.910 7.4-159.4-100.7 104.7 -31.9 -25.6 3.9 31 31 A L E +a 92 0A 0 91,-2.3 93,-0.4 -2,-0.8 2,-0.2 -0.795 51.6 91.6 -85.9 98.5 -30.5 -27.7 6.8 32 32 A D E S-a 93 0A 0 60,-1.7 62,-2.0 -2,-0.9 63,-2.0 -0.692 92.7 -37.6-158.8-150.1 -29.7 -25.0 9.4 33 33 A T S S- 0 0 1 1,-0.3 27,-0.4 -2,-0.2 28,-0.4 0.140 95.2 -96.9 -80.6 16.9 -30.9 -22.9 12.4 34 34 A G - 0 0 0 58,-0.3 2,-0.3 -4,-0.2 -1,-0.3 -0.443 41.9 -91.4 92.0-172.8 -34.4 -22.8 10.8 35 35 A I - 0 0 0 21,-1.2 2,-1.6 23,-0.5 3,-0.1 -0.990 23.3-119.0-139.9 135.0 -35.9 -20.0 8.6 36 36 A Q > - 0 0 13 -2,-0.3 3,-1.7 1,-0.2 22,-0.2 -0.595 35.3-175.9 -71.7 89.1 -37.9 -16.9 9.7 37 37 A A T 3 S+ 0 0 26 -2,-1.6 7,-0.4 20,-1.5 -1,-0.2 0.767 76.5 64.0 -59.8 -28.9 -40.9 -18.0 7.5 38 38 A S T 3 S+ 0 0 90 19,-0.4 -1,-0.3 -3,-0.1 -2,-0.1 0.440 74.1 120.1 -76.8 -0.1 -42.8 -14.7 8.4 39 39 A H X - 0 0 3 -3,-1.7 3,-1.8 1,-0.1 168,-0.0 -0.490 67.1-137.5 -65.6 126.7 -40.0 -12.7 6.7 40 40 A P T 3 S+ 0 0 80 0, 0.0 -1,-0.1 0, 0.0 38,-0.1 0.789 101.7 52.3 -61.2 -23.5 -41.7 -10.7 3.8 41 41 A D T 3 S+ 0 0 0 32,-0.1 33,-2.5 35,-0.0 2,-0.3 0.277 104.8 66.1 -95.5 12.6 -38.8 -11.6 1.4 42 42 A L < - 0 0 8 -3,-1.8 2,-0.5 31,-0.2 31,-0.1 -0.982 58.6-160.6-133.6 146.1 -39.0 -15.4 2.0 43 43 A N - 0 0 93 -2,-0.3 46,-0.7 29,-0.3 2,-0.6 -0.905 9.9-172.3-129.2 100.3 -41.6 -18.1 1.2 44 44 A V E +c 89 0A 21 -2,-0.5 46,-0.2 -7,-0.4 3,-0.1 -0.841 5.4 179.5 -92.1 118.8 -41.1 -21.3 3.3 45 45 A V E - 0 0 73 44,-2.9 2,-0.3 -2,-0.6 45,-0.2 0.441 59.2 -35.3-103.6 -0.5 -43.5 -23.9 2.1 46 46 A G E +c 90 0A 10 43,-0.8 45,-2.4 10,-0.0 2,-0.3 -0.979 60.3 143.9 173.4-168.1 -42.5 -26.8 4.5 47 47 A G E -c 91 0A 17 43,-0.3 2,-0.3 -2,-0.3 45,-0.2 -0.934 35.1-102.8 142.6-163.9 -39.8 -28.5 6.4 48 48 A A E -c 92 0A 15 43,-1.7 45,-2.2 -2,-0.3 2,-0.4 -0.970 17.1-132.1-155.4 157.6 -39.1 -30.3 9.7 49 49 A S E +c 93 0A 39 -2,-0.3 45,-0.2 43,-0.2 7,-0.1 -0.978 18.7 175.6-120.9 135.1 -37.4 -29.6 13.1 50 50 A F + 0 0 80 43,-3.2 2,-0.4 -2,-0.4 44,-0.1 -0.100 58.6 100.4-123.7 32.1 -34.9 -31.9 14.8 51 51 A V S > S- 0 0 22 3,-0.3 3,-1.3 1,-0.1 42,-0.1 -0.992 82.2-106.3-128.0 125.2 -34.4 -29.3 17.6 52 52 A A T 3 S- 0 0 115 -2,-0.4 -1,-0.1 1,-0.2 -3,-0.1 0.560 97.0 -6.2 -1.2 -97.7 -36.0 -29.5 21.1 53 53 A G T 3 S+ 0 0 80 2,-0.1 2,-0.4 0, 0.0 -1,-0.2 -0.036 105.1 108.4-112.8 30.7 -38.7 -26.9 21.5 54 54 A E < - 0 0 43 -3,-1.3 -3,-0.3 39,-0.1 2,-0.2 -0.881 61.9-132.5-113.3 137.4 -38.3 -25.0 18.2 55 55 A A > - 0 0 48 -2,-0.4 3,-1.0 1,-0.1 -5,-0.1 -0.527 23.7-121.1 -79.3 154.5 -40.7 -25.0 15.2 56 57 A Y T 3 S+ 0 0 80 1,-0.2 -21,-1.2 -2,-0.2 -8,-0.1 0.825 108.7 60.2 -65.4 -31.6 -39.1 -25.4 11.7 57 58 A N T 3 S+ 0 0 68 -23,-0.2 -20,-1.5 -21,-0.1 -19,-0.4 0.035 95.4 73.4 -90.8 23.8 -40.5 -22.1 10.5 58 59 A T < - 0 0 63 -3,-1.0 -23,-0.5 -22,-0.2 2,-0.3 -0.932 59.4-160.7-132.1 155.1 -38.7 -19.9 13.1 59 60 A D + 0 0 12 -2,-0.3 -25,-0.1 -25,-0.2 -23,-0.1 -0.845 12.3 175.9-141.3 99.6 -35.0 -18.9 13.4 60 61 A G S S+ 0 0 56 -27,-0.4 -26,-0.1 -2,-0.3 -1,-0.1 0.405 84.8 45.5 -81.1 0.5 -33.8 -17.7 16.8 61 62 A N S S- 0 0 41 -28,-0.4 -1,-0.1 38,-0.0 -27,-0.1 0.815 90.4-138.1-105.9 -58.1 -30.2 -17.5 15.5 62 63 A G S > S+ 0 0 0 -29,-0.2 4,-2.0 -28,-0.1 5,-0.1 -0.014 77.6 97.6 120.1 -28.1 -30.3 -15.8 12.1 63 64 A H H > S+ 0 0 2 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.921 84.6 48.7 -57.6 -50.4 -27.8 -17.9 10.2 64 65 A G H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.854 110.6 50.2 -59.9 -40.8 -30.5 -20.1 8.5 65 66 A T H > S+ 0 0 0 2,-0.2 4,-1.9 1,-0.2 142,-0.3 0.893 112.2 48.6 -64.5 -42.0 -32.6 -17.1 7.4 66 67 A H H X S+ 0 0 0 -4,-2.0 4,-1.1 2,-0.2 141,-0.4 0.944 113.3 45.8 -63.0 -50.0 -29.5 -15.5 5.9 67 68 A V H >X S+ 0 0 0 -4,-2.5 4,-1.5 1,-0.2 3,-0.7 0.919 112.9 51.5 -58.9 -47.3 -28.5 -18.8 4.0 68 69 A A H 3X S+ 0 0 0 -4,-2.5 4,-3.2 1,-0.2 -1,-0.2 0.828 105.7 55.0 -59.7 -39.7 -32.1 -19.2 2.8 69 70 A G H 3X S+ 0 0 1 -4,-1.9 4,-1.9 3,-0.2 -1,-0.2 0.754 103.7 54.6 -68.6 -26.1 -32.3 -15.7 1.4 70 71 A T H << S+ 0 0 5 -4,-1.1 13,-2.6 -3,-0.7 -1,-0.2 0.903 118.2 35.7 -72.9 -41.2 -29.1 -16.3 -0.7 71 72 A V H < S+ 0 0 0 -4,-1.5 13,-3.0 11,-0.2 -2,-0.2 0.935 140.7 6.0 -67.4 -53.4 -30.9 -19.4 -2.3 72 73 A A H < + 0 0 3 -4,-3.2 -29,-0.3 10,-0.2 -3,-0.2 0.231 67.4 151.5-129.8 10.7 -34.4 -18.0 -2.4 73 74 A A < - 0 0 0 -4,-1.9 9,-2.9 -5,-0.2 -31,-0.2 -0.297 58.9 -99.6 -56.7 132.9 -35.1 -14.3 -1.4 74 75 A L - 0 0 45 -33,-2.5 2,-1.1 7,-0.2 4,-0.2 -0.216 19.9-121.5 -63.8 141.4 -38.2 -13.3 -3.4 75 76 A D S S+ 0 0 78 10,-0.2 2,-0.2 -3,-0.1 -1,-0.1 -0.739 72.8 104.5 -81.8 95.0 -38.1 -11.3 -6.7 76 77 A N S S- 0 0 58 -2,-1.1 -74,-0.1 2,-0.4 -35,-0.0 -0.495 87.7 -73.4-146.4-146.3 -40.3 -8.3 -5.7 77 78 A T S S+ 0 0 108 -2,-0.2 2,-0.3 -76,-0.1 -2,-0.1 0.109 101.7 70.3-116.2 21.3 -39.9 -4.6 -4.7 78 79 A T S S- 0 0 54 -4,-0.2 -2,-0.4 2,-0.2 -76,-0.2 -0.907 92.6 -20.0-135.9 161.8 -38.4 -5.3 -1.2 79 80 A G S S- 0 0 5 -2,-0.3 -76,-3.1 -78,-0.3 2,-0.1 -0.148 95.8 -31.3 51.6-123.1 -35.2 -6.5 0.5 80 81 A V - 0 0 0 -78,-0.2 2,-0.4 -76,-0.1 -4,-0.3 -0.366 53.1-114.0-117.5-166.4 -32.8 -8.7 -1.6 81 82 A L - 0 0 13 -78,-0.2 -7,-0.2 -2,-0.1 -73,-0.1 -0.991 22.4-140.2-140.1 127.5 -32.9 -11.3 -4.4 82 83 A G - 0 0 0 -9,-2.9 -11,-0.2 -2,-0.4 -10,-0.2 -0.365 25.2-114.4 -81.8 166.7 -32.0 -14.9 -4.2 83 84 A V S S+ 0 0 0 -13,-2.6 -11,-0.2 1,-0.3 -12,-0.2 0.896 117.8 22.0 -62.8 -43.5 -30.1 -17.0 -6.8 84 85 A A S > S+ 0 0 0 -13,-3.0 3,-1.6 -14,-0.2 -1,-0.3 -0.748 75.9 173.8-124.5 75.3 -33.3 -19.1 -7.4 85 86 A P T 3 S+ 0 0 5 0, 0.0 -10,-0.2 0, 0.0 -62,-0.2 0.652 74.4 54.6 -66.0 -16.1 -36.2 -16.9 -6.2 86 87 A S T 3 S+ 0 0 56 -64,-2.6 -61,-0.6 -12,-0.1 -63,-0.2 0.309 80.6 126.8 -99.8 10.0 -39.0 -19.2 -7.4 87 88 A V S < S- 0 0 13 -3,-1.6 2,-0.9 -65,-0.5 -60,-0.2 -0.246 71.2-112.1 -65.9 154.7 -37.8 -22.4 -5.5 88 89 A S E -a 27 0A 30 -62,-2.8 -60,-2.5 -65,-0.4 2,-0.4 -0.814 44.3-150.6 -83.7 102.2 -40.0 -24.4 -3.2 89 90 A L E -ac 28 44A 0 -2,-0.9 -44,-2.9 -46,-0.7 -43,-0.8 -0.775 15.4-170.3 -88.5 128.3 -38.1 -23.5 0.1 90 91 A Y E -ac 29 46A 35 -62,-2.3 -60,-2.9 -2,-0.4 2,-0.6 -0.981 14.2-145.6-124.3 128.0 -38.0 -26.0 3.0 91 92 A A E -ac 30 47A 0 -45,-2.4 -43,-1.7 -2,-0.4 2,-0.7 -0.847 15.1-176.3 -94.0 111.7 -36.6 -25.2 6.5 92 93 A V E -ac 31 48A 0 -62,-2.5 -60,-1.7 -2,-0.6 2,-0.8 -0.883 16.0-151.9-112.2 92.6 -34.9 -28.3 8.0 93 94 A K E +ac 32 49A 0 -45,-2.2 -43,-3.2 -2,-0.7 -60,-0.2 -0.595 40.1 143.4 -71.3 105.4 -33.9 -27.2 11.6 94 95 A V + 0 0 4 -62,-2.0 8,-0.5 -2,-0.8 2,-0.3 0.460 60.1 62.3-116.5 -14.8 -30.8 -29.3 12.5 95 96 A L S S- 0 0 0 -63,-2.0 6,-0.2 6,-0.2 5,-0.1 -0.909 78.9-130.2-115.2 145.4 -29.0 -26.5 14.5 96 97 A N > - 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0 0 62 -4,-1.7 -3,-0.1 -5,-0.3 -4,-0.1 0.894 67.4 -47.3 43.5 62.3 14.3 1.2 42.4 769 107 D S T 3 S+ 0 0 42 0, 0.0 3,-1.2 0, 0.0 -64,-0.3 0.759 101.2 68.4 -55.2 -27.8 6.4 -3.1 43.7 772 110 D V G 3 S+ 0 0 0 1,-0.3 -65,-0.1 -66,-0.2 -69,-0.1 0.924 109.9 33.2 -60.6 -43.6 5.7 -4.7 40.2 773 111 D Y G < S+ 0 0 12 -3,-0.8 2,-1.4 1,-0.1 -1,-0.3 0.141 85.9 111.7-103.0 26.2 9.1 -6.3 40.0 774 112 D A < 0 0 49 -3,-1.2 -71,-0.2 -4,-0.2 -1,-0.1 -0.612 360.0 360.0 -95.2 70.0 9.5 -7.0 43.8 775 113 D F 0 0 65 -2,-1.4 -86,-0.1 -74,-0.1 -74,-0.1 -0.932 360.0 360.0-145.8 360.0 9.2 -10.8 43.4