==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-APR-04 1T1G . COMPND 2 MOLECULE: KUMAMOLISIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SP. MN-32; . AUTHOR M.COMELLAS-BIGLER,K.MASKOS,R.HUBER,H.OYAMA,K.ODA,W.BODE . 357 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13442.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 222 62.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 37 10.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 28 7.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 17 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 22.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 2 0 0 1 1 0 1 0 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 3 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 PARALLEL BRIDGES PER LADDER . 3 3 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 3 2 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 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 0 133 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -51.3 25.8 -1.1 -11.9 2 2 A A - 0 0 77 1,-0.1 2,-0.0 0, 0.0 0, 0.0 -0.544 360.0-119.1 -70.1 122.4 27.8 -2.7 -9.1 3 3 A P + 0 0 107 0, 0.0 2,-0.2 0, 0.0 258,-0.2 -0.323 39.7 176.2 -63.5 142.5 25.4 -4.2 -6.5 4 4 A T E -a 261 0A 69 256,-2.9 258,-0.8 255,-0.1 2,-0.3 -0.766 14.6-155.5-136.8-179.2 25.7 -2.8 -3.0 5 5 A A E -a 262 0A 42 256,-0.2 2,-0.3 -2,-0.2 258,-0.2 -0.986 2.3-152.4-158.8 157.8 24.0 -3.1 0.5 6 6 A Y E -a 263 0A 30 256,-3.0 258,-3.3 -2,-0.3 255,-0.0 -0.910 20.8-121.5-131.0 158.4 23.5 -1.1 3.7 7 7 A T >> - 0 0 29 -2,-0.3 4,-1.4 256,-0.2 3,-0.8 -0.617 41.5-106.0 -89.6 160.8 22.9 -2.0 7.4 8 8 A P H 3> S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.868 120.9 59.0 -56.3 -35.6 19.7 -0.5 8.7 9 9 A L H 3> S+ 0 0 51 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.843 101.5 54.8 -63.0 -33.7 21.7 2.1 10.7 10 10 A D H <> S+ 0 0 83 -3,-0.8 4,-2.0 2,-0.2 -1,-0.2 0.914 110.1 45.0 -66.4 -43.5 23.2 3.4 7.4 11 11 A V H X S+ 0 0 0 -4,-1.4 4,-2.1 2,-0.2 -2,-0.2 0.914 111.9 51.9 -68.2 -41.0 19.8 4.0 5.8 12 12 A A H <>S+ 0 0 4 -4,-2.4 5,-2.3 1,-0.2 -1,-0.2 0.886 110.2 50.3 -61.3 -38.0 18.4 5.7 9.0 13 13 A Q H ><5S+ 0 0 81 -4,-1.9 3,-1.4 3,-0.2 -1,-0.2 0.903 108.0 51.9 -66.6 -41.8 21.4 8.0 8.9 14 14 A A H 3<5S+ 0 0 9 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.880 112.5 45.8 -62.1 -37.5 20.9 8.9 5.3 15 15 A Y T 3<5S- 0 0 0 -4,-2.1 333,-2.8 -5,-0.1 -1,-0.3 0.256 114.6-121.5 -89.3 10.8 17.2 9.7 6.1 16 16 A Q T < 5 - 0 0 89 -3,-1.4 333,-1.7 331,-0.2 -3,-0.2 0.873 33.0-163.9 51.2 51.8 18.4 11.7 9.2 17 17 A F < - 0 0 5 -5,-2.3 2,-0.1 331,-0.2 -1,-0.1 -0.335 35.1 -90.9 -60.7 145.0 16.5 9.8 11.9 18 18 A P > - 0 0 2 0, 0.0 3,-0.6 0, 0.0 -1,-0.1 -0.384 45.8-129.3 -63.8 131.0 16.3 11.9 15.2 19 19 A E T 3 S+ 0 0 129 1,-0.2 3,-0.1 -2,-0.1 0, 0.0 -0.323 80.7 31.3 -80.5 161.4 19.3 11.1 17.5 20 20 A G T 3 S+ 0 0 81 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.555 95.6 102.8 72.2 8.4 19.1 10.2 21.2 21 21 A L < + 0 0 23 -3,-0.6 -1,-0.2 1,-0.1 269,-0.1 -0.982 35.3 166.8-124.5 134.1 15.8 8.5 20.8 22 22 A D - 0 0 53 -2,-0.4 70,-2.3 267,-0.1 71,-0.9 0.283 62.6 -93.0-130.4 10.0 15.4 4.7 20.7 23 23 A G > + 0 0 0 69,-0.2 3,-2.3 1,-0.2 71,-0.2 0.636 58.3 175.9 88.5 13.5 11.7 4.0 21.2 24 24 A Q T 3 S+ 0 0 111 1,-0.3 -1,-0.2 69,-0.1 69,-0.2 -0.274 70.4 19.7 -53.8 131.6 11.8 3.6 24.9 25 25 A G T 3 S+ 0 0 72 67,-0.7 -1,-0.3 1,-0.3 2,-0.2 0.422 106.3 107.2 86.7 -2.0 8.2 3.1 26.3 26 26 A Q < - 0 0 28 -3,-2.3 68,-2.5 66,-0.1 2,-0.4 -0.699 54.2-151.8-108.1 160.0 6.8 2.1 22.9 27 27 A C E -c 94 0B 9 -2,-0.2 96,-2.3 66,-0.2 97,-1.3 -0.991 5.4-158.7-134.0 125.7 5.7 -1.2 21.4 28 28 A I E -cd 95 124B 0 66,-2.6 68,-2.4 -2,-0.4 2,-0.4 -0.908 8.8-152.3-106.2 125.2 5.8 -2.1 17.7 29 29 A A E -cd 96 125B 0 95,-3.2 97,-3.0 -2,-0.5 2,-0.4 -0.798 7.2-163.8 -97.3 136.3 3.6 -4.9 16.5 30 30 A I E -cd 97 126B 0 66,-2.4 68,-2.8 -2,-0.4 2,-0.5 -0.982 11.4-141.8-120.7 130.8 4.6 -6.9 13.4 31 31 A I E -c 98 0B 0 95,-1.8 97,-0.5 -2,-0.4 2,-0.4 -0.806 20.2-177.5 -95.9 130.4 2.1 -9.1 11.6 32 32 A A E +c 99 0B 0 66,-2.6 68,-2.0 -2,-0.5 3,-0.1 -0.983 19.5 180.0-132.7 124.2 3.3 -12.5 10.2 33 33 A L S S+ 0 0 13 -2,-0.4 2,-0.3 66,-0.2 69,-0.1 0.247 73.9 7.9-103.5 10.5 1.2 -15.0 8.2 34 34 A G S S+ 0 0 24 41,-0.1 45,-0.1 67,-0.1 -1,-0.1 -0.978 100.9 21.9-174.7 169.5 4.0 -17.6 7.8 35 35 A G - 0 0 12 -2,-0.3 32,-1.6 32,-0.2 2,-0.3 -0.136 62.0-137.6 61.8-153.9 7.4 -18.6 8.9 36 36 A G - 0 0 0 30,-0.2 44,-0.3 31,-0.1 2,-0.3 -0.955 9.6 -96.2-178.0-167.5 9.1 -17.5 12.1 37 37 A Y - 0 0 13 -2,-0.3 2,-0.4 42,-0.1 230,-0.1 -0.951 19.2-140.7-136.0 154.8 12.3 -16.2 13.8 38 38 A D > - 0 0 36 -2,-0.3 4,-1.6 1,-0.1 3,-0.2 -0.938 16.6-134.0-117.5 140.2 15.1 -17.8 15.8 39 39 A E H > S+ 0 0 122 -2,-0.4 4,-2.6 1,-0.2 5,-0.3 0.800 101.9 63.3 -60.9 -31.1 16.8 -16.2 18.8 40 40 A T H > S+ 0 0 104 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.952 104.5 44.4 -60.7 -50.8 20.3 -17.0 17.5 41 41 A S H > S+ 0 0 0 -3,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.910 115.9 47.8 -60.1 -44.4 20.0 -14.9 14.3 42 42 A L H X S+ 0 0 11 -4,-1.6 4,-2.6 2,-0.2 5,-0.3 0.922 112.5 47.3 -64.1 -47.2 18.4 -11.9 16.2 43 43 A A H X S+ 0 0 60 -4,-2.6 4,-2.0 2,-0.2 5,-0.2 0.918 113.8 48.3 -61.0 -45.7 21.0 -11.9 19.1 44 44 A Q H X S+ 0 0 89 -4,-2.3 4,-2.5 -5,-0.3 -2,-0.2 0.937 113.5 48.0 -60.1 -47.9 23.9 -12.2 16.6 45 45 A Y H X S+ 0 0 0 -4,-2.3 4,-1.4 -5,-0.2 -2,-0.2 0.927 113.0 44.5 -60.8 -51.4 22.5 -9.3 14.5 46 46 A F H <>S+ 0 0 4 -4,-2.6 5,-2.1 1,-0.2 4,-0.3 0.876 114.5 50.0 -64.6 -37.2 21.8 -6.8 17.2 47 47 A A H ><5S+ 0 0 71 -4,-2.0 3,-1.9 -5,-0.3 -1,-0.2 0.943 107.2 55.0 -64.5 -46.3 25.1 -7.5 18.9 48 48 A S H 3<5S+ 0 0 79 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.800 108.8 48.3 -56.4 -33.0 26.9 -7.0 15.6 49 49 A L T 3<5S- 0 0 36 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.454 112.8-120.2 -88.2 -2.5 25.3 -3.6 15.2 50 50 A G T < 5 + 0 0 70 -3,-1.9 2,-0.3 -4,-0.3 -3,-0.2 0.772 68.2 129.7 71.4 26.8 26.2 -2.6 18.8 51 51 A V < - 0 0 33 -5,-2.1 2,-0.5 3,-0.0 -1,-0.2 -0.845 68.0-104.8-113.3 151.4 22.6 -2.0 20.0 52 52 A S - 0 0 104 -2,-0.3 -5,-0.0 1,-0.1 0, 0.0 -0.630 49.2-108.5 -72.5 122.0 21.0 -3.4 23.1 53 53 A A - 0 0 59 -2,-0.5 -1,-0.1 1,-0.1 35,-0.1 -0.283 32.7-128.5 -56.0 124.8 18.7 -6.2 21.9 54 54 A P - 0 0 12 0, 0.0 2,-0.3 0, 0.0 40,-0.1 -0.354 30.0 -95.7 -72.2 156.8 15.0 -5.1 22.2 55 55 A Q - 0 0 120 38,-0.4 40,-3.4 36,-0.2 2,-0.4 -0.593 44.4-168.4 -72.4 130.1 12.6 -7.5 23.9 56 56 A V E +e 95 0B 33 -2,-0.3 2,-0.3 38,-0.2 40,-0.2 -0.991 7.8 177.5-124.3 126.6 10.8 -9.6 21.2 57 57 A V E -e 96 0B 57 38,-2.6 40,-3.2 -2,-0.4 2,-0.4 -0.944 21.4-133.4-129.7 152.2 7.8 -11.7 22.1 58 58 A S E -e 97 0B 49 -2,-0.3 2,-0.4 38,-0.2 40,-0.2 -0.829 13.4-162.0-104.9 142.6 5.5 -13.9 20.0 59 59 A V E -e 98 0B 23 38,-2.8 40,-2.4 -2,-0.4 2,-0.5 -0.993 14.8-137.0-125.5 127.1 1.7 -13.8 20.2 60 60 A S E -e 99 0B 69 -2,-0.4 2,-0.5 38,-0.2 5,-0.2 -0.736 19.3-172.8 -88.9 126.0 -0.4 -16.7 18.9 61 61 A V S > S- 0 0 6 38,-2.3 3,-2.1 -2,-0.5 49,-0.1 -0.972 71.7 -12.2-118.9 128.0 -3.5 -15.8 16.9 62 62 A D T 3 S- 0 0 95 -2,-0.5 -1,-0.2 1,-0.3 3,-0.1 0.847 129.4 -54.4 51.9 38.5 -6.0 -18.5 15.9 63 63 A G T 3 S+ 0 0 66 1,-0.3 -1,-0.3 -3,-0.1 2,-0.1 0.291 102.8 133.0 83.7 -10.6 -3.5 -21.2 16.9 64 64 A A < - 0 0 21 -3,-2.1 -3,-0.4 35,-0.3 2,-0.3 -0.446 31.6-179.4 -74.6 148.2 -0.6 -20.0 14.8 65 65 A T - 0 0 68 -5,-0.2 2,-0.8 -2,-0.1 35,-0.1 -0.867 40.9 -69.5-140.6 174.5 2.8 -19.8 16.4 66 66 A N + 0 0 33 -2,-0.3 -30,-0.2 33,-0.1 -31,-0.1 -0.553 60.2 159.6 -69.5 105.3 6.5 -18.8 15.8 67 67 A Q - 0 0 126 -32,-1.6 -32,-0.2 -2,-0.8 -31,-0.1 -0.673 22.3-163.6-133.6 81.5 7.7 -21.6 13.4 68 68 A P - 0 0 53 0, 0.0 -31,-0.1 0, 0.0 -33,-0.1 -0.369 9.6-153.9 -63.8 141.9 10.8 -20.8 11.4 69 69 A T - 0 0 88 -33,-0.2 -32,-0.0 2,-0.2 -34,-0.0 0.669 31.5-125.7 -88.6 -19.0 11.2 -23.2 8.4 70 70 A G S S+ 0 0 47 1,-0.2 197,-0.0 -34,-0.1 3,-0.0 0.291 71.0 122.6 93.4 -10.6 15.0 -22.7 8.3 71 71 A D > - 0 0 81 1,-0.1 3,-2.3 2,-0.0 5,-0.4 -0.767 50.9-156.8 -89.7 112.5 15.1 -21.7 4.6 72 72 A P T 3 S+ 0 0 28 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 0.693 95.7 53.7 -61.9 -16.0 16.7 -18.2 4.2 73 73 A N T 3 S+ 0 0 145 4,-0.1 -2,-0.0 3,-0.1 0, 0.0 0.383 102.6 73.8 -97.4 2.7 14.9 -17.8 0.9 74 74 A G S X S- 0 0 22 -3,-2.3 3,-1.8 3,-0.0 4,-0.5 -0.119 110.1 -63.2 -99.4-161.9 11.5 -18.6 2.4 75 75 A P T >> S+ 0 0 51 0, 0.0 4,-2.2 0, 0.0 3,-0.6 0.693 121.6 74.8 -59.4 -22.9 9.0 -16.6 4.7 76 76 A D H 3> S+ 0 0 0 -5,-0.4 4,-2.8 1,-0.3 5,-0.4 0.843 89.4 62.2 -58.0 -32.2 11.6 -16.5 7.5 77 77 A G H <> S+ 0 0 7 -3,-1.8 4,-1.6 -6,-0.4 -1,-0.3 0.891 105.8 43.9 -60.0 -40.9 13.3 -13.9 5.4 78 78 A E H <> S+ 0 0 36 -3,-0.6 4,-2.3 -4,-0.5 -2,-0.2 0.962 115.8 46.1 -68.7 -52.6 10.2 -11.7 5.7 79 79 A V H X S+ 0 0 0 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.918 117.9 41.3 -57.5 -49.4 9.7 -12.2 9.4 80 80 A E H X S+ 0 0 0 -4,-2.8 4,-2.7 -44,-0.3 5,-0.2 0.848 111.2 56.2 -71.2 -34.0 13.4 -11.7 10.4 81 81 A L H X S+ 0 0 2 -4,-1.6 4,-2.6 -5,-0.4 5,-0.3 0.944 108.9 49.0 -60.2 -46.6 13.9 -8.8 8.0 82 82 A D H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 5,-0.3 0.921 115.0 42.3 -58.8 -48.6 10.9 -7.0 9.8 83 83 A I H X S+ 0 0 0 -4,-1.9 4,-2.8 1,-0.2 5,-0.3 0.904 115.8 48.9 -66.9 -43.7 12.2 -7.6 13.3 84 84 A E H X S+ 0 0 0 -4,-2.7 4,-1.7 2,-0.2 -2,-0.2 0.893 113.8 44.8 -66.1 -41.4 15.8 -6.8 12.5 85 85 A V H X S+ 0 0 0 -4,-2.6 4,-1.1 -5,-0.2 -2,-0.2 0.961 121.1 38.2 -68.4 -50.2 15.1 -3.5 10.6 86 86 A A H X S+ 0 0 0 -4,-2.1 4,-1.7 -5,-0.3 3,-0.3 0.931 119.5 47.3 -66.0 -45.4 12.6 -2.2 13.2 87 87 A G H < S+ 0 0 0 -4,-2.8 -1,-0.2 -5,-0.3 -3,-0.2 0.825 108.1 53.8 -67.6 -33.8 14.5 -3.5 16.3 88 88 A A H < S+ 0 0 1 -4,-1.7 -1,-0.2 -5,-0.3 -2,-0.2 0.805 116.9 38.7 -71.3 -27.9 17.9 -2.2 15.2 89 89 A L H < S+ 0 0 0 -4,-1.1 -2,-0.2 -3,-0.3 -1,-0.2 0.641 129.1 29.5 -97.2 -18.3 16.5 1.3 14.7 90 90 A A S >< S+ 0 0 0 -4,-1.7 3,-1.9 -5,-0.1 -1,-0.2 -0.404 70.5 154.9-135.3 56.1 14.1 1.4 17.8 91 91 A P T 3 + 0 0 23 0, 0.0 -36,-0.2 0, 0.0 -68,-0.1 0.661 69.4 62.4 -60.2 -17.8 16.0 -1.0 20.2 92 92 A G T 3 S+ 0 0 14 -70,-2.3 -67,-0.7 -38,-0.1 -69,-0.2 0.629 91.3 85.5 -82.7 -13.4 14.4 0.7 23.2 93 93 A A S < S- 0 0 1 -3,-1.9 2,-0.4 -71,-0.9 -38,-0.4 -0.431 83.1-116.6 -85.0 160.8 10.9 -0.4 22.1 94 94 A K E -c 27 0B 111 -68,-2.5 -66,-2.6 -71,-0.2 2,-0.5 -0.829 25.5-146.1 -96.7 137.5 9.3 -3.7 22.7 95 95 A I E -ce 28 56B 1 -40,-3.4 -38,-2.6 -2,-0.4 2,-0.5 -0.909 13.8-173.0-107.8 127.5 8.6 -5.9 19.7 96 96 A A E -ce 29 57B 0 -68,-2.4 -66,-2.4 -2,-0.5 2,-0.6 -0.983 8.5-157.8-121.3 121.6 5.5 -8.1 19.6 97 97 A V E -ce 30 58B 0 -40,-3.2 -38,-2.8 -2,-0.5 2,-0.7 -0.892 4.6-154.5-104.7 119.6 5.1 -10.5 16.6 98 98 A Y E -ce 31 59B 0 -68,-2.8 -66,-2.6 -2,-0.6 2,-0.5 -0.826 8.0-161.8 -98.4 110.9 1.6 -11.7 15.9 99 99 A F E +ce 32 60B 4 -40,-2.4 -38,-2.3 -2,-0.7 -35,-0.3 -0.794 18.9 162.2 -94.7 129.7 1.4 -15.0 14.1 100 100 A A - 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