==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 14-JAN-02 1GT9 . COMPND 2 MOLECULE: KUMAMOLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR M.COMELLAS-BIGLER,P.FUENTES-PRIOR,K.MASKOS,R.HUBER,H.OYAMA, . 714 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25243.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 457 64.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 76 10.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 56 7.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.6 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-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 . 46 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 74 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 159 22.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.1 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 0 0 3 1 0 2 0 0 2 1 1 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 4 6 2 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 4 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 . 6 4 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 1 A 0 0 123 0, 0.0 581,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 -14.3 18.2 0.9 8.3 2 2 1 A - 0 0 11 579,-0.4 2,-0.0 1,-0.1 490,-0.0 -0.547 360.0-112.0 -72.9 132.6 15.0 2.9 8.1 3 3 1 P + 0 0 75 0, 0.0 2,-0.2 0, 0.0 258,-0.2 -0.381 43.1 178.3 -65.0 144.3 14.1 4.4 11.6 4 4 1 T E -a 261 0A 21 256,-2.9 258,-0.9 255,-0.1 2,-0.3 -0.779 14.2-155.0-135.8 177.6 11.0 2.9 13.1 5 5 1 A E -a 262 0A 14 491,-0.3 2,-0.3 -2,-0.2 258,-0.2 -0.982 2.1-154.2-156.3 156.6 8.9 3.3 16.3 6 6 1 Y E -a 263 0A 28 256,-2.6 258,-3.1 -2,-0.3 494,-0.1 -0.930 22.2-120.2-129.1 153.7 6.5 1.2 18.3 7 7 1 T >> - 0 0 0 -2,-0.3 4,-1.5 256,-0.2 3,-0.9 -0.598 41.2-107.1 -83.5 161.8 3.7 2.0 20.7 8 8 1 P H 3> S+ 0 0 0 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.863 120.5 61.1 -56.7 -33.3 4.4 0.5 24.1 9 9 1 L H 3> S+ 0 0 31 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.848 100.3 54.0 -64.1 -33.3 1.7 -2.1 23.5 10 10 1 D H <> S+ 0 0 29 -3,-0.9 4,-2.2 2,-0.2 -1,-0.2 0.902 109.8 46.2 -67.7 -40.7 3.6 -3.4 20.5 11 11 1 V H X S+ 0 0 0 -4,-1.5 4,-2.1 2,-0.2 -2,-0.2 0.932 111.4 51.0 -67.7 -42.2 6.7 -3.9 22.6 12 12 1 A H <>S+ 0 0 5 -4,-2.5 5,-2.5 1,-0.2 -1,-0.2 0.899 110.7 50.9 -59.5 -39.2 4.8 -5.6 25.4 13 13 1 Q H ><5S+ 0 0 76 -4,-2.0 3,-1.8 3,-0.2 -1,-0.2 0.931 108.0 51.5 -63.4 -45.6 3.2 -7.9 22.7 14 14 1 A H 3<5S+ 0 0 10 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.863 112.3 46.5 -59.6 -37.2 6.7 -8.7 21.3 15 15 1 Y T 3<5S- 0 0 4 -4,-2.1 333,-3.0 -5,-0.1 -1,-0.3 0.216 113.7-121.0 -90.1 13.0 7.8 -9.6 24.9 16 16 1 Q T < 5 - 0 0 85 -3,-1.8 333,-1.8 331,-0.2 -3,-0.2 0.897 34.0-165.0 49.8 51.1 4.7 -11.7 25.5 17 17 1 F < - 0 0 5 -5,-2.5 -1,-0.1 331,-0.2 2,-0.1 -0.409 37.5 -89.8 -61.1 143.7 3.5 -9.7 28.5 18 18 1 P > - 0 0 2 0, 0.0 3,-0.7 0, 0.0 -1,-0.1 -0.357 46.2-128.5 -63.1 130.1 0.8 -11.8 30.2 19 19 1 E T 3 S+ 0 0 126 1,-0.2 3,-0.1 -2,-0.1 0, 0.0 -0.357 82.3 31.8 -79.0 156.1 -2.7 -11.0 28.9 20 20 1 G T 3 S+ 0 0 79 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.592 94.9 100.5 77.5 10.1 -5.7 -10.1 31.0 21 21 1 L < + 0 0 22 -3,-0.7 -1,-0.2 1,-0.1 269,-0.1 -0.988 36.5 169.8-128.4 135.7 -3.7 -8.4 33.7 22 22 1 D - 0 0 55 -2,-0.4 70,-2.3 267,-0.1 71,-1.0 0.257 61.7 -93.6-130.4 10.6 -3.4 -4.6 33.9 23 23 1 G > + 0 0 0 69,-0.2 3,-2.3 1,-0.2 71,-0.2 0.626 58.9 174.5 87.3 10.5 -1.7 -4.0 37.3 24 24 1 Q T 3 + 0 0 117 1,-0.3 -1,-0.2 69,-0.1 69,-0.2 -0.273 69.8 20.9 -51.3 133.5 -5.0 -3.5 39.2 25 25 1 G T 3 S+ 0 0 72 67,-0.7 2,-0.3 1,-0.3 -1,-0.3 0.404 104.6 105.1 87.0 -3.6 -4.2 -3.2 42.9 26 26 1 Q < - 0 0 25 -3,-2.3 68,-2.4 66,-0.1 2,-0.4 -0.733 55.2-152.0-108.1 156.4 -0.6 -2.2 42.4 27 27 1 C E -c 94 0B 10 -2,-0.3 96,-2.2 94,-0.2 97,-1.3 -0.994 6.0-157.9-130.0 127.1 1.1 1.2 42.7 28 28 1 I E -cd 95 124B 1 66,-2.5 68,-2.4 -2,-0.4 2,-0.4 -0.908 7.8-153.6-104.5 122.9 4.1 2.0 40.6 29 29 1 A E -cd 96 125B 0 95,-3.2 97,-3.0 -2,-0.5 2,-0.4 -0.826 7.9-164.0 -94.7 138.5 6.3 4.8 42.0 30 30 1 I E -cd 97 126B 0 66,-2.7 68,-2.7 -2,-0.4 2,-0.4 -0.989 10.7-141.8-126.3 126.2 8.4 6.8 39.5 31 31 1 I E +cd 98 127B 0 95,-2.0 97,-0.5 -2,-0.4 2,-0.4 -0.721 21.0 179.9 -92.4 132.3 11.3 9.0 40.6 32 32 1 E E -c 99 0B 0 66,-3.1 68,-2.2 -2,-0.4 3,-0.1 -0.996 21.3-174.8-134.6 137.8 11.9 12.4 38.9 33 33 1 L S S+ 0 0 12 -2,-0.4 2,-0.3 66,-0.2 69,-0.1 0.219 74.3 4.0-112.3 10.7 14.6 15.0 39.6 34 34 1 G S S+ 0 0 25 41,-0.1 -1,-0.1 67,-0.1 45,-0.1 -0.970 97.6 31.4-176.3 171.8 13.4 17.6 37.1 35 35 1 G - 0 0 12 -2,-0.3 32,-1.8 32,-0.2 2,-0.3 -0.122 60.1-134.4 67.1-160.0 10.7 18.6 34.6 36 36 1 G - 0 0 0 30,-0.2 44,-0.4 31,-0.1 2,-0.3 -0.970 6.7-105.3-174.7-175.3 7.0 17.6 34.8 37 37 1 Y - 0 0 9 -2,-0.3 2,-0.4 42,-0.1 230,-0.1 -0.930 17.4-143.6-131.1 156.9 4.0 16.3 33.0 38 38 1 D > - 0 0 40 -2,-0.3 4,-1.5 1,-0.1 3,-0.3 -0.924 18.4-131.5-119.2 142.6 0.8 17.9 31.7 39 39 1 E H > S+ 0 0 115 -2,-0.4 4,-3.0 1,-0.2 5,-0.3 0.851 101.3 64.8 -62.7 -33.6 -2.5 16.1 31.8 40 40 1 T H > S+ 0 0 103 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.914 104.1 44.9 -58.2 -45.5 -3.3 17.0 28.2 41 41 1 S H > S+ 0 0 0 -3,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.939 114.9 47.8 -64.8 -45.0 -0.5 14.9 26.8 42 42 1 L H X S+ 0 0 10 -4,-1.5 4,-2.7 2,-0.2 5,-0.3 0.927 113.5 46.7 -63.3 -45.4 -1.3 11.9 29.1 43 43 1 A H X S+ 0 0 60 -4,-3.0 4,-2.3 2,-0.2 5,-0.3 0.929 113.5 48.5 -63.5 -44.3 -5.0 11.9 28.3 44 44 1 Q H X S+ 0 0 91 -4,-2.3 4,-2.5 -5,-0.3 -1,-0.2 0.940 114.1 47.6 -60.1 -45.7 -4.4 12.2 24.6 45 45 1 Y H X S+ 0 0 0 -4,-2.6 4,-1.5 -5,-0.2 -2,-0.2 0.950 113.2 44.1 -63.1 -52.9 -1.9 9.5 24.6 46 46 1 F H <>S+ 0 0 4 -4,-2.7 5,-2.0 1,-0.2 4,-0.5 0.910 114.6 50.6 -62.7 -39.0 -3.9 6.9 26.7 47 47 1 A H ><5S+ 0 0 74 -4,-2.3 3,-1.6 -5,-0.3 -1,-0.2 0.924 106.5 55.9 -61.3 -45.3 -7.0 7.6 24.7 48 48 1 S H 3<5S+ 0 0 59 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.810 109.2 46.7 -57.1 -32.8 -5.0 7.1 21.5 49 49 1 L T 3<5S- 0 0 11 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.483 111.6-119.7 -89.8 -2.7 -4.0 3.7 22.6 50 50 1 G T < 5 + 0 0 69 -3,-1.6 2,-0.4 -4,-0.5 -3,-0.2 0.770 67.8 132.8 72.9 24.0 -7.4 2.6 23.7 51 51 1 V < - 0 0 30 -5,-2.0 2,-0.3 3,-0.0 -1,-0.3 -0.868 65.5-110.6-110.4 147.4 -6.5 2.0 27.3 52 52 1 S - 0 0 106 -2,-0.4 -5,-0.0 1,-0.1 0, 0.0 -0.591 49.3-108.6 -68.3 127.2 -8.4 3.3 30.4 53 53 1 A - 0 0 58 -2,-0.3 -1,-0.1 1,-0.1 35,-0.1 -0.338 28.1-126.6 -66.5 134.2 -6.1 5.9 31.8 54 54 1 P - 0 0 12 0, 0.0 2,-0.3 0, 0.0 40,-0.1 -0.389 30.5-100.2 -73.4 157.5 -4.4 5.1 35.1 55 55 1 Q - 0 0 119 38,-0.4 40,-2.9 36,-0.2 2,-0.4 -0.642 42.4-166.7 -74.6 135.7 -4.7 7.5 38.0 56 56 1 V E +e 95 0B 29 -2,-0.3 2,-0.3 38,-0.2 40,-0.2 -0.995 8.7 177.7-127.1 127.5 -1.4 9.6 38.1 57 57 1 V E -e 96 0B 56 38,-2.3 40,-3.2 -2,-0.4 2,-0.3 -0.956 20.7-133.8-131.1 149.9 -0.6 11.7 41.1 58 58 1 S E -e 97 0B 49 -2,-0.3 2,-0.4 38,-0.2 40,-0.2 -0.819 13.1-160.9-102.5 144.5 2.5 13.8 42.0 59 59 1 V E -e 98 0B 22 38,-2.9 40,-2.7 -2,-0.3 2,-0.5 -0.989 14.4-136.2-125.9 130.3 4.3 13.8 45.3 60 60 1 S E -e 99 0B 66 -2,-0.4 2,-0.5 38,-0.2 5,-0.2 -0.772 18.9-172.0 -90.3 126.0 6.5 16.6 46.5 61 61 1 V S > S- 0 0 4 38,-2.5 3,-2.1 -2,-0.5 49,-0.1 -0.967 72.6 -12.0-117.9 129.1 9.8 15.7 48.0 62 62 1 D T 3 S- 0 0 93 -2,-0.5 -1,-0.2 1,-0.3 3,-0.1 0.832 130.1 -52.8 51.2 39.5 12.0 18.4 49.6 63 63 1 G T 3 S+ 0 0 66 1,-0.3 -1,-0.3 -3,-0.1 2,-0.2 0.335 102.7 133.6 83.0 -5.7 9.8 21.2 48.1 64 64 1 A < - 0 0 20 -3,-2.1 -3,-0.3 35,-0.3 -1,-0.3 -0.490 31.6-177.0 -78.7 148.7 10.0 19.9 44.5 65 65 1 T - 0 0 69 -2,-0.2 2,-0.8 -5,-0.2 35,-0.1 -0.862 40.1 -74.9-139.4 173.0 6.9 19.8 42.4 66 66 1 N + 0 0 35 -2,-0.3 -30,-0.2 33,-0.1 -31,-0.1 -0.597 59.6 160.8 -71.5 108.2 5.5 18.7 39.0 67 67 1 Q - 0 0 121 -32,-1.8 -32,-0.2 -2,-0.8 -31,-0.1 -0.699 23.6-160.4-136.9 82.6 6.8 21.6 36.8 68 68 1 P - 0 0 50 0, 0.0 -31,-0.1 0, 0.0 -33,-0.0 -0.391 8.7-154.1 -63.3 139.4 6.9 20.9 33.1 69 69 1 T - 0 0 91 -33,-0.2 -32,-0.0 2,-0.2 -34,-0.0 0.629 32.8-126.1 -86.8 -15.8 9.2 23.2 31.2 70 70 1 G S S+ 0 0 48 1,-0.2 3,-0.0 -34,-0.1 197,-0.0 0.306 71.1 122.6 90.2 -8.2 7.2 22.7 28.0 71 71 1 D > - 0 0 80 1,-0.1 3,-2.3 2,-0.0 5,-0.5 -0.770 52.4-155.0 -90.8 114.0 10.2 21.7 25.9 72 72 1 P T 3 S+ 0 0 25 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 0.735 96.5 53.0 -61.8 -18.8 9.7 18.3 24.4 73 73 1 N T 3 S+ 0 0 142 4,-0.1 -2,-0.0 3,-0.1 0, 0.0 0.413 102.2 74.7 -94.0 1.5 13.5 17.9 24.2 74 74 1 G S X S- 0 0 22 -3,-2.3 3,-2.1 3,-0.0 4,-0.5 -0.073 110.5 -62.9 -96.9-162.0 14.0 18.6 27.9 75 75 1 P T 3> S+ 0 0 48 0, 0.0 4,-2.4 0, 0.0 3,-0.3 0.671 121.7 75.8 -60.5 -21.4 13.3 16.7 31.1 76 76 1 D H 3> S+ 0 0 0 -5,-0.5 4,-2.8 1,-0.2 5,-0.4 0.811 88.4 63.0 -58.6 -29.1 9.6 16.5 30.4 77 77 1 G H <> S+ 0 0 6 -3,-2.1 4,-2.1 -6,-0.4 -1,-0.2 0.923 106.0 43.1 -60.4 -44.5 10.6 13.9 27.8 78 78 1 E H > S+ 0 0 35 -4,-0.5 4,-2.5 -3,-0.3 -2,-0.2 0.958 116.4 46.6 -64.3 -51.3 11.9 11.7 30.7 79 79 1 V H X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.949 118.1 40.2 -58.3 -52.7 8.9 12.3 33.0 80 80 1 E H X S+ 0 0 0 -4,-2.8 4,-2.8 -44,-0.4 5,-0.2 0.869 113.1 54.7 -68.5 -35.6 6.2 11.8 30.3 81 81 1 L H X S+ 0 0 1 -4,-2.1 4,-2.8 -5,-0.4 5,-0.4 0.944 109.1 49.8 -59.2 -45.0 8.0 8.8 28.7 82 82 1 D H X S+ 0 0 0 -4,-2.5 4,-2.0 -5,-0.2 5,-0.3 0.929 115.7 40.5 -60.8 -46.2 8.1 7.1 32.1 83 83 1 I H X S+ 0 0 0 -4,-2.0 4,-2.6 -5,-0.2 5,-0.3 0.897 116.0 50.2 -70.1 -40.4 4.4 7.6 32.8 84 84 1 E H X S+ 0 0 0 -4,-2.8 4,-1.8 2,-0.2 -2,-0.2 0.890 114.0 43.4 -69.2 -39.0 3.3 6.9 29.3 85 85 1 V H X S+ 0 0 0 -4,-2.8 4,-1.3 -5,-0.2 -2,-0.2 0.967 121.6 37.9 -71.6 -51.1 5.2 3.6 29.0 86 86 1 A H X S+ 0 0 1 -4,-2.0 4,-1.9 -5,-0.4 -2,-0.2 0.932 120.1 48.3 -64.4 -41.9 4.4 2.3 32.5 87 87 1 G H < S+ 0 0 0 -4,-2.6 -1,-0.2 -5,-0.3 -3,-0.2 0.833 107.8 52.3 -69.0 -34.5 0.8 3.6 32.4 88 88 1 A H < S+ 0 0 1 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.2 0.806 117.6 39.3 -71.7 -28.4 -0.1 2.3 29.0 89 89 1 L H < S+ 0 0 0 -4,-1.3 -2,-0.2 1,-0.2 -1,-0.2 0.660 128.4 28.9 -97.4 -21.3 1.1 -1.2 30.0 90 90 1 A S >< S+ 0 0 1 -4,-1.9 3,-1.6 -5,-0.2 -1,-0.2 -0.484 71.8 156.3-131.6 61.3 -0.2 -1.4 33.6 91 91 1 P T 3 S+ 0 0 24 0, 0.0 -36,-0.2 0, 0.0 -68,-0.1 0.658 70.1 60.5 -64.6 -15.1 -3.2 1.0 33.2 92 92 1 G T 3 S+ 0 0 16 -70,-2.3 -67,-0.7 -38,-0.1 -69,-0.2 0.628 90.6 88.4 -84.2 -15.9 -5.0 -0.6 36.2 93 93 1 A S < S- 0 0 2 -3,-1.6 2,-0.4 -71,-1.0 -38,-0.4 -0.426 82.2-119.7 -78.3 157.9 -2.1 0.4 38.5 94 94 1 K E -c 27 0B 111 -68,-2.4 -66,-2.5 -71,-0.2 2,-0.4 -0.823 25.6-145.7 -95.6 138.8 -1.9 3.7 40.3 95 95 1 I E -ce 28 56B 2 -40,-2.9 -38,-2.3 -2,-0.4 2,-0.5 -0.877 13.3-171.1-113.1 122.9 1.1 5.8 39.3 96 96 1 A E -ce 29 57B 0 -68,-2.4 -66,-2.7 -2,-0.4 2,-0.6 -0.987 8.0-158.6-113.8 121.2 2.7 8.0 41.9 97 97 1 V E -ce 30 58B 0 -40,-3.2 -38,-2.9 -2,-0.5 2,-0.6 -0.893 5.5-155.1-106.2 117.1 5.4 10.4 40.5 98 98 1 Y E -ce 31 59B 0 -68,-2.7 -66,-3.1 -2,-0.6 2,-0.5 -0.834 6.4-162.1 -97.6 115.9 7.9 11.6 43.1 99 99 1 F E +ce 32 60B 4 -40,-2.7 -38,-2.5 -2,-0.6 -35,-0.3 -0.847 18.0 164.4 -99.6 129.9 9.6 15.0 42.3 100 100 1 A - 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