==== 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 1T1I . 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) . 13454.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 224 62.7 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 . 27 7.6 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 . 18 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 82 23.0 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 2 0 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 . 4 2 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 . 2 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 0 145 0, 0.0 3,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -56.7 25.8 -1.1 -11.5 2 2 A A - 0 0 80 1,-0.1 0, 0.0 0, 0.0 0, 0.0 -0.506 360.0-116.5 -67.4 124.1 27.8 -3.0 -8.8 3 3 A P - 0 0 107 0, 0.0 2,-0.2 0, 0.0 258,-0.2 -0.341 41.5-179.8 -63.2 142.9 25.2 -4.3 -6.3 4 4 A T E -a 261 0A 70 256,-2.9 258,-0.7 -3,-0.0 2,-0.3 -0.618 14.7-151.8-128.5-168.1 25.6 -2.9 -2.9 5 5 A A E -a 262 0A 43 256,-0.2 2,-0.3 -2,-0.2 258,-0.2 -0.962 1.8-154.1-167.9 150.4 24.0 -3.2 0.6 6 6 A Y E -a 263 0A 27 256,-2.6 258,-3.2 -2,-0.3 255,-0.0 -0.907 21.2-122.9-128.1 156.5 23.4 -1.0 3.7 7 7 A T >> - 0 0 28 -2,-0.3 4,-1.4 256,-0.2 3,-0.8 -0.620 41.0-106.9 -88.6 161.4 22.9 -1.8 7.3 8 8 A P H 3> S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.857 121.0 61.0 -58.5 -30.8 19.6 -0.4 8.6 9 9 A L H 3> S+ 0 0 53 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.861 99.6 54.9 -64.1 -35.2 21.6 2.3 10.5 10 10 A D H <> S+ 0 0 79 -3,-0.8 4,-2.4 2,-0.2 -1,-0.2 0.933 110.2 45.8 -61.5 -46.7 23.1 3.5 7.2 11 11 A V H X S+ 0 0 0 -4,-1.4 4,-2.0 2,-0.2 -2,-0.2 0.910 111.3 51.0 -66.1 -42.0 19.6 4.1 5.7 12 12 A A H <>S+ 0 0 5 -4,-2.4 5,-2.4 1,-0.2 -1,-0.2 0.888 110.9 50.7 -61.2 -39.2 18.3 5.8 8.9 13 13 A Q H ><5S+ 0 0 84 -4,-2.1 3,-1.6 3,-0.2 -2,-0.2 0.916 108.0 51.7 -64.1 -45.9 21.4 8.1 8.8 14 14 A A H 3<5S+ 0 0 9 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.875 112.1 46.5 -59.3 -39.0 20.7 9.0 5.1 15 15 A Y T 3<5S- 0 0 2 -4,-2.0 333,-2.8 -5,-0.1 -1,-0.3 0.290 113.3-122.3 -88.2 10.7 17.1 9.9 6.0 16 16 A Q T < 5 - 0 0 91 -3,-1.6 333,-1.9 331,-0.2 -3,-0.2 0.903 33.6-164.9 50.5 52.1 18.3 11.9 9.0 17 17 A F < - 0 0 6 -5,-2.4 -1,-0.1 331,-0.2 2,-0.1 -0.394 37.3 -88.1 -62.3 145.4 16.3 10.0 11.7 18 18 A P > - 0 0 2 0, 0.0 3,-0.7 0, 0.0 -1,-0.1 -0.354 45.9-129.9 -63.0 129.6 16.3 12.0 14.9 19 19 A E T 3 S+ 0 0 141 1,-0.2 3,-0.1 -2,-0.1 0, 0.0 -0.330 82.9 33.5 -77.1 158.4 19.3 11.3 17.2 20 20 A G T 3 S+ 0 0 78 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.541 96.1 100.1 75.9 7.6 19.1 10.5 20.9 21 21 A L < + 0 0 24 -3,-0.7 -1,-0.2 1,-0.1 269,-0.1 -0.987 35.6 167.6-127.5 135.0 15.8 8.6 20.5 22 22 A D - 0 0 57 -2,-0.4 70,-2.4 267,-0.1 71,-0.9 0.234 63.2 -93.5-130.4 12.6 15.4 4.8 20.3 23 23 A G > + 0 0 0 69,-0.2 3,-2.4 1,-0.2 71,-0.2 0.629 58.7 176.1 85.4 12.5 11.7 4.2 20.8 24 24 A Q T 3 + 0 0 109 1,-0.3 -1,-0.2 69,-0.1 69,-0.2 -0.265 69.8 20.4 -52.3 131.8 11.8 3.7 24.5 25 25 A G T 3 S+ 0 0 69 67,-0.7 -1,-0.3 1,-0.3 2,-0.2 0.387 105.2 106.4 88.5 -4.6 8.3 3.3 25.9 26 26 A Q < - 0 0 26 -3,-2.4 68,-2.3 66,-0.1 2,-0.4 -0.689 54.4-152.6-105.8 159.4 6.9 2.3 22.5 27 27 A C E -c 94 0B 8 -2,-0.2 96,-2.3 66,-0.2 97,-1.2 -0.995 5.6-158.2-132.9 127.3 5.7 -1.1 21.2 28 28 A I E -cd 95 124B 0 66,-2.6 68,-2.3 -2,-0.4 2,-0.4 -0.930 8.6-151.6-107.7 122.3 5.8 -2.0 17.5 29 29 A A E -cd 96 125B 0 95,-3.0 97,-2.8 -2,-0.5 2,-0.4 -0.783 8.3-163.6 -92.6 136.6 3.5 -4.8 16.3 30 30 A I E -cd 97 126B 0 66,-2.6 68,-2.5 -2,-0.4 2,-0.4 -0.989 9.9-143.8-123.7 124.9 4.6 -6.8 13.2 31 31 A I E +c 98 0B 6 95,-2.1 97,-0.4 -2,-0.4 2,-0.4 -0.751 21.7 176.1 -93.6 130.1 2.1 -9.0 11.4 32 32 A E E -c 99 0B 13 66,-2.8 68,-1.9 -2,-0.4 3,-0.1 -0.997 22.0-172.2-135.5 137.2 3.3 -12.3 9.9 33 33 A L S S+ 0 0 45 -2,-0.4 2,-0.3 66,-0.2 69,-0.1 0.192 73.7 3.6-110.9 14.3 1.3 -15.1 8.1 34 34 A G S S+ 0 0 33 41,-0.1 -1,-0.1 67,-0.1 66,-0.0 -0.979 97.3 33.3-176.7 177.7 4.0 -17.7 7.9 35 35 A G - 0 0 11 -2,-0.3 32,-1.8 32,-0.2 2,-0.3 -0.085 60.7-138.9 59.5-156.2 7.6 -18.6 8.8 36 36 A G - 0 0 0 30,-0.2 44,-0.3 31,-0.1 2,-0.3 -0.963 5.8-104.6-177.8-170.2 9.3 -17.5 11.9 37 37 A Y - 0 0 9 -2,-0.3 2,-0.4 42,-0.1 230,-0.1 -0.932 17.0-138.5-138.1 160.4 12.5 -16.2 13.5 38 38 A D > - 0 0 39 -2,-0.3 4,-1.6 1,-0.1 3,-0.2 -0.954 17.1-133.3-121.7 142.0 15.3 -17.7 15.7 39 39 A E H > S+ 0 0 113 -2,-0.4 4,-2.9 1,-0.2 5,-0.3 0.789 102.4 64.7 -63.0 -28.1 17.0 -15.9 18.6 40 40 A T H > S+ 0 0 103 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.950 104.3 42.7 -61.3 -51.5 20.4 -16.8 17.3 41 41 A S H > S+ 0 0 0 -3,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.911 116.8 48.6 -61.4 -44.1 20.2 -14.7 14.2 42 42 A L H X S+ 0 0 4 -4,-1.6 4,-2.9 2,-0.2 5,-0.3 0.944 112.8 45.9 -62.9 -49.9 18.6 -11.8 16.0 43 43 A A H X S+ 0 0 59 -4,-2.9 4,-2.3 1,-0.2 5,-0.2 0.933 114.4 48.6 -59.1 -47.7 21.1 -11.8 18.9 44 44 A Q H X S+ 0 0 91 -4,-2.5 4,-2.2 -5,-0.3 -1,-0.2 0.921 114.7 46.8 -57.7 -45.4 24.1 -12.0 16.4 45 45 A Y H X S+ 0 0 0 -4,-2.4 4,-1.5 -5,-0.2 -2,-0.2 0.951 113.2 43.9 -65.0 -53.6 22.6 -9.2 14.3 46 46 A F H <>S+ 0 0 4 -4,-2.9 5,-1.8 1,-0.2 4,-0.4 0.908 114.5 51.5 -61.7 -39.4 21.8 -6.7 17.0 47 47 A A H ><5S+ 0 0 72 -4,-2.3 3,-1.6 -5,-0.3 -1,-0.2 0.937 106.6 55.2 -59.4 -46.6 25.1 -7.3 18.7 48 48 A S H 3<5S+ 0 0 77 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.798 108.1 47.8 -57.2 -33.7 26.9 -6.8 15.3 49 49 A L T 3<5S- 0 0 35 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.439 111.9-120.2 -88.8 -1.4 25.2 -3.3 14.9 50 50 A G T < 5 + 0 0 69 -3,-1.6 2,-0.3 -4,-0.4 -3,-0.2 0.727 68.1 131.1 71.9 22.1 26.2 -2.3 18.4 51 51 A V < - 0 0 29 -5,-1.8 2,-0.5 3,-0.0 -1,-0.2 -0.773 67.8-106.2-106.1 154.6 22.6 -1.7 19.6 52 52 A S - 0 0 106 -2,-0.3 -5,-0.0 -3,-0.1 -1,-0.0 -0.674 50.4-107.7 -74.8 124.1 21.1 -3.1 22.8 53 53 A A - 0 0 57 -2,-0.5 -1,-0.1 1,-0.1 35,-0.1 -0.293 31.3-127.9 -59.3 128.5 18.8 -5.9 21.6 54 54 A P - 0 0 11 0, 0.0 2,-0.4 0, 0.0 40,-0.2 -0.323 30.2 -97.8 -71.2 161.5 15.1 -5.0 21.8 55 55 A Q - 0 0 124 38,-0.5 40,-2.9 36,-0.2 2,-0.4 -0.683 43.5-167.5 -77.6 131.9 12.7 -7.4 23.6 56 56 A V E +e 95 0B 22 -2,-0.4 2,-0.3 38,-0.2 40,-0.2 -0.994 8.6 176.9-124.1 127.3 11.0 -9.5 20.9 57 57 A V E -e 96 0B 54 38,-2.4 40,-3.1 -2,-0.4 2,-0.3 -0.957 21.6-133.4-131.2 151.4 8.0 -11.6 21.7 58 58 A S E -e 97 0B 48 -2,-0.3 2,-0.4 38,-0.2 40,-0.2 -0.813 12.9-160.1-103.9 143.7 5.7 -13.8 19.6 59 59 A V E -e 98 0B 23 38,-2.9 40,-2.6 -2,-0.3 2,-0.5 -0.992 14.3-137.2-125.1 126.5 1.9 -13.8 19.9 60 60 A S E -e 99 0B 68 -2,-0.4 2,-0.5 38,-0.2 5,-0.2 -0.719 18.6-170.5 -87.2 125.8 -0.2 -16.7 18.6 61 61 A V S > S- 0 0 5 38,-2.6 3,-2.0 -2,-0.5 49,-0.1 -0.966 71.5 -13.0-117.7 127.7 -3.3 -15.8 16.6 62 62 A D T 3 S- 0 0 96 -2,-0.5 -1,-0.2 1,-0.3 3,-0.1 0.855 130.0 -52.8 52.6 39.5 -5.8 -18.6 15.7 63 63 A G T 3 S+ 0 0 66 1,-0.3 -1,-0.3 -3,-0.1 2,-0.1 0.310 103.8 132.0 82.8 -8.0 -3.3 -21.3 16.7 64 64 A A < - 0 0 21 -3,-2.0 -3,-0.4 35,-0.3 -1,-0.3 -0.469 32.5-178.2 -77.4 148.8 -0.4 -20.0 14.5 65 65 A T - 0 0 65 -5,-0.2 2,-0.8 -2,-0.1 35,-0.1 -0.858 40.9 -70.4-140.2 175.3 3.0 -19.7 16.1 66 66 A N + 0 0 41 -2,-0.3 -30,-0.2 33,-0.1 -31,-0.1 -0.583 60.0 161.2 -70.8 106.2 6.6 -18.7 15.5 67 67 A Q - 0 0 121 -32,-1.8 -32,-0.2 -2,-0.8 -31,-0.1 -0.638 21.6-164.2-132.9 78.6 7.8 -21.5 13.2 68 68 A P - 0 0 50 0, 0.0 -31,-0.1 0, 0.0 -33,-0.0 -0.354 10.9-152.8 -62.0 138.0 10.9 -20.7 11.2 69 69 A T - 0 0 89 2,-0.2 -32,-0.0 -33,-0.2 -34,-0.0 0.671 32.0-125.8 -84.0 -17.0 11.3 -23.2 8.3 70 70 A G S S+ 0 0 45 1,-0.2 197,-0.0 -34,-0.1 3,-0.0 0.293 71.7 122.5 91.6 -9.3 15.1 -22.7 8.3 71 71 A D > - 0 0 82 1,-0.1 3,-2.3 2,-0.0 5,-0.4 -0.770 52.6-154.8 -89.2 112.4 15.4 -21.8 4.6 72 72 A P T 3 S+ 0 0 27 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 0.710 96.5 52.1 -61.5 -16.3 17.0 -18.3 4.2 73 73 A N T 3 S+ 0 0 145 4,-0.1 -2,-0.0 3,-0.1 0, 0.0 0.359 102.1 76.5 -98.8 5.0 15.2 -17.9 0.9 74 74 A G S X S- 0 0 20 -3,-2.3 3,-1.9 3,-0.0 4,-0.5 -0.103 110.2 -62.3 -97.7-161.5 11.8 -18.8 2.4 75 75 A P T >> S+ 0 0 63 0, 0.0 4,-2.1 0, 0.0 3,-0.6 0.720 122.5 74.4 -58.1 -25.3 9.3 -16.8 4.5 76 76 A D H 3> S+ 0 0 0 -5,-0.4 4,-2.9 1,-0.2 5,-0.4 0.813 87.6 65.2 -57.4 -30.3 11.8 -16.5 7.4 77 77 A G H <> S+ 0 0 2 -3,-1.9 4,-1.8 -6,-0.4 -1,-0.2 0.914 106.1 40.1 -59.1 -44.0 13.6 -13.9 5.2 78 78 A E H <> S+ 0 0 63 -3,-0.6 4,-2.4 -4,-0.5 -2,-0.2 0.916 116.0 50.4 -72.3 -43.4 10.6 -11.6 5.4 79 79 A V H X S+ 0 0 1 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.943 116.6 40.0 -58.8 -50.6 10.0 -12.2 9.1 80 80 A E H X S+ 0 0 0 -4,-2.9 4,-2.7 -44,-0.3 5,-0.2 0.853 112.4 56.0 -71.6 -33.8 13.6 -11.6 10.2 81 81 A L H X S+ 0 0 0 -4,-1.8 4,-2.5 -5,-0.4 5,-0.3 0.950 109.2 48.3 -59.2 -47.8 14.0 -8.7 7.8 82 82 A D H X S+ 0 0 2 -4,-2.4 4,-2.0 1,-0.2 5,-0.3 0.919 115.8 41.7 -60.3 -46.9 11.0 -7.0 9.5 83 83 A I H X S+ 0 0 0 -4,-2.0 4,-2.9 2,-0.2 5,-0.3 0.897 115.5 50.1 -69.0 -42.0 12.2 -7.6 13.0 84 84 A E H X S+ 0 0 0 -4,-2.7 4,-1.8 2,-0.2 -2,-0.2 0.890 113.2 44.6 -66.6 -40.0 15.8 -6.7 12.2 85 85 A V H X S+ 0 0 0 -4,-2.5 4,-1.3 -5,-0.2 -2,-0.2 0.964 120.2 40.2 -69.5 -50.5 15.1 -3.4 10.5 86 86 A A H X S+ 0 0 0 -4,-2.0 4,-1.9 -5,-0.3 3,-0.3 0.949 119.7 45.4 -62.3 -48.6 12.5 -2.3 13.1 87 87 A G H < S+ 0 0 0 -4,-2.9 -1,-0.2 -5,-0.3 -2,-0.2 0.815 109.4 53.7 -66.5 -33.8 14.5 -3.5 16.1 88 88 A A H < S+ 0 0 1 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.2 0.817 117.4 37.8 -70.9 -28.5 17.9 -2.1 14.9 89 89 A L H < S+ 0 0 0 -4,-1.3 -2,-0.2 -3,-0.3 -1,-0.2 0.663 128.7 29.7 -98.4 -20.8 16.4 1.4 14.5 90 90 A A S >< S+ 0 0 0 -4,-1.9 3,-1.9 -5,-0.2 -1,-0.2 -0.474 71.3 155.8-131.3 58.0 14.0 1.5 17.5 91 91 A P T 3 S+ 0 0 23 0, 0.0 -36,-0.2 0, 0.0 -68,-0.1 0.678 70.3 61.3 -62.1 -15.8 16.0 -0.8 19.9 92 92 A G T 3 S+ 0 0 12 -70,-2.4 -67,-0.7 -38,-0.1 -69,-0.2 0.651 92.1 86.3 -82.7 -15.7 14.4 0.8 22.9 93 93 A A S < S- 0 0 1 -3,-1.9 -38,-0.5 -71,-0.9 2,-0.4 -0.406 82.3-119.2 -81.6 160.0 11.0 -0.3 21.7 94 94 A K E -c 27 0B 98 -68,-2.3 -66,-2.6 -71,-0.2 2,-0.5 -0.827 25.2-146.1 -96.5 140.0 9.4 -3.6 22.4 95 95 A I E -ce 28 56B 1 -40,-2.9 -38,-2.4 -2,-0.4 2,-0.5 -0.936 12.6-170.5-112.2 125.4 8.6 -5.7 19.3 96 96 A A E -ce 29 57B 0 -68,-2.3 -66,-2.6 -2,-0.5 2,-0.6 -0.975 7.3-159.0-116.7 121.2 5.6 -8.0 19.3 97 97 A V E -ce 30 58B 0 -40,-3.1 -38,-2.9 -2,-0.5 2,-0.6 -0.906 5.1-156.2-106.7 115.3 5.3 -10.4 16.4 98 98 A Y E -ce 31 59B 0 -68,-2.5 -66,-2.8 -2,-0.6 2,-0.5 -0.820 6.1-162.8 -95.9 115.3 1.8 -11.7 15.7 99 99 A F E +ce 32 60B 3 -40,-2.6 -38,-2.6 -2,-0.6 -35,-0.3 -0.853 16.9 165.3-101.2 131.0 1.6 -15.0 13.8 100 100 A A - 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