==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 15-JAN-02 1GTJ . COMPND 2 MOLECULE: KUMAMOLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS NOVOSP. MN-32; . AUTHOR M.COMELLAS-BIGLER,P.FUENTES-PRIOR,K.MASKOS,R.HUBER,H.OYAMA,K . 720 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24948.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 461 64.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 74 10.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 61 8.5 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 . 43 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 75 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 160 22.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 1.2 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 2 2 0 0 2 0 2 2 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 6 4 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 . 8 6 0 0 3 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 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 0 108 0, 0.0 581,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 -90.5 18.0 0.7 8.2 2 2 1 A - 0 0 11 579,-0.3 2,-0.0 1,-0.1 490,-0.0 -0.545 360.0-110.9 -73.9 133.6 15.0 3.1 8.2 3 3 1 P + 0 0 71 0, 0.0 2,-0.2 0, 0.0 258,-0.2 -0.354 42.3 179.4 -66.4 147.0 14.1 4.2 11.7 4 4 1 T E -a 261 0A 20 256,-3.2 258,-0.8 -3,-0.0 2,-0.3 -0.734 12.1-150.0-133.8-177.4 10.8 2.9 13.0 5 5 1 A E -a 262 0A 13 491,-0.2 2,-0.3 256,-0.2 258,-0.2 -0.981 0.9-154.0-155.0 161.7 8.8 3.2 16.2 6 6 1 Y E -a 263 0A 26 256,-2.5 258,-3.0 -2,-0.3 494,-0.1 -0.926 22.2-120.6-133.0 157.7 6.3 1.2 18.3 7 7 1 T >> - 0 0 1 -2,-0.3 4,-1.4 256,-0.2 3,-0.9 -0.638 41.7-106.4 -88.2 162.9 3.6 2.1 20.7 8 8 1 P H 3> S+ 0 0 0 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.865 120.9 60.6 -57.4 -34.3 4.2 0.6 24.2 9 9 1 L H 3> S+ 0 0 26 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.854 100.9 54.5 -63.3 -31.7 1.5 -2.0 23.6 10 10 1 D H <> S+ 0 0 28 -3,-0.9 4,-1.9 2,-0.2 -1,-0.2 0.905 110.4 44.2 -68.9 -40.5 3.4 -3.3 20.5 11 11 1 V H X S+ 0 0 1 -4,-1.4 4,-2.1 2,-0.2 -2,-0.2 0.915 111.4 53.4 -70.5 -40.7 6.6 -3.9 22.6 12 12 1 A H <>S+ 0 0 5 -4,-2.5 5,-2.3 1,-0.2 -2,-0.2 0.906 109.9 49.4 -59.4 -41.1 4.6 -5.5 25.4 13 13 1 Q H ><5S+ 0 0 80 -4,-2.0 3,-1.6 3,-0.2 -1,-0.2 0.907 108.1 52.8 -64.2 -41.1 3.1 -7.9 22.9 14 14 1 A H 3<5S+ 0 0 7 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.878 111.6 46.1 -61.8 -37.9 6.5 -8.7 21.4 15 15 1 Y T 3<5S- 0 0 3 -4,-2.1 333,-2.8 -5,-0.1 -1,-0.3 0.219 114.3-122.3 -88.3 11.8 7.7 -9.6 24.9 16 16 1 Q T < 5 - 0 0 90 -3,-1.6 333,-2.2 331,-0.2 -3,-0.2 0.901 32.5-162.7 47.1 54.9 4.5 -11.6 25.5 17 17 1 F < - 0 0 11 -5,-2.3 2,-0.1 331,-0.2 -1,-0.1 -0.415 36.4 -89.9 -62.1 145.0 3.4 -9.7 28.6 18 18 1 P > - 0 0 5 0, 0.0 3,-0.6 0, 0.0 -1,-0.1 -0.379 46.7-127.8 -64.1 129.3 0.7 -11.7 30.4 19 19 1 E T 3 S+ 0 0 162 1,-0.2 3,-0.1 -2,-0.1 0, 0.0 -0.299 82.5 32.1 -75.7 159.1 -2.8 -11.0 29.2 20 20 1 G T 3 S+ 0 0 82 1,-0.2 2,-0.4 -2,-0.0 -1,-0.2 0.611 95.0 101.9 73.6 11.0 -5.8 -10.1 31.3 21 21 1 L < + 0 0 23 -3,-0.6 -1,-0.2 1,-0.1 269,-0.1 -0.991 35.0 167.5-128.1 135.2 -3.7 -8.3 33.9 22 22 1 D - 0 0 54 -2,-0.4 70,-2.4 68,-0.1 71,-0.9 0.300 62.5 -94.4-130.8 7.7 -3.4 -4.5 34.1 23 23 1 G > + 0 0 0 69,-0.2 3,-2.3 1,-0.2 71,-0.2 0.557 58.9 174.0 90.5 8.8 -1.7 -3.9 37.5 24 24 1 Q T 3 + 0 0 121 1,-0.3 -1,-0.2 69,-0.1 69,-0.2 -0.182 69.0 20.9 -50.7 136.2 -5.0 -3.4 39.4 25 25 1 G T 3 S+ 0 0 65 67,-0.7 2,-0.3 1,-0.3 -1,-0.3 0.405 104.4 105.0 85.9 -5.0 -4.2 -3.0 43.1 26 26 1 Q < - 0 0 28 -3,-2.3 68,-2.8 66,-0.1 2,-0.4 -0.772 55.6-151.2-108.9 153.8 -0.5 -2.1 42.6 27 27 1 C E -c 94 0B 10 -2,-0.3 96,-2.0 94,-0.3 97,-1.2 -0.996 7.2-158.1-124.2 125.7 1.2 1.3 42.9 28 28 1 I E -cd 95 124B 0 66,-2.6 68,-2.4 -2,-0.4 2,-0.4 -0.911 7.8-152.4-102.8 125.3 4.3 2.1 40.8 29 29 1 A E -cd 96 125B 0 95,-3.5 97,-2.9 -2,-0.5 2,-0.4 -0.817 8.5-163.9 -95.7 136.9 6.5 4.8 42.1 30 30 1 I E -cd 97 126B 0 66,-2.5 68,-2.6 -2,-0.4 2,-0.3 -0.989 10.9-141.6-124.1 126.6 8.5 6.7 39.5 31 31 1 I E -c 98 0B 0 95,-2.1 97,-0.5 -2,-0.4 2,-0.4 -0.672 21.1-179.1 -90.1 133.7 11.5 8.9 40.6 32 32 1 E E -c 99 0B 0 66,-2.8 68,-2.2 -2,-0.3 3,-0.1 -0.993 21.7-175.9-137.7 132.2 12.1 12.2 38.8 33 33 1 L S S+ 0 0 11 -2,-0.4 2,-0.3 66,-0.2 69,-0.2 0.262 74.3 8.5-106.5 9.1 14.9 14.8 39.4 34 34 1 G S S+ 0 0 23 41,-0.1 45,-0.1 67,-0.1 -1,-0.1 -0.985 97.9 24.5-173.1 171.8 13.6 17.4 36.9 35 35 1 G - 0 0 11 -2,-0.3 32,-1.6 32,-0.1 2,-0.3 -0.092 60.7-132.6 60.8-158.7 10.8 18.5 34.6 36 36 1 G - 0 0 0 30,-0.2 44,-0.3 31,-0.1 2,-0.3 -0.953 9.5-101.5-172.1-172.4 7.2 17.5 35.0 37 37 1 Y - 0 0 13 -2,-0.3 2,-0.4 42,-0.1 230,-0.0 -0.928 18.7-142.9-131.0 156.9 4.1 16.2 33.2 38 38 1 D > - 0 0 33 -2,-0.3 4,-1.5 38,-0.1 3,-0.2 -0.946 17.5-132.8-119.8 138.9 0.9 17.9 32.0 39 39 1 E H > S+ 0 0 124 -2,-0.4 4,-2.5 1,-0.2 5,-0.2 0.798 101.2 63.8 -61.6 -28.4 -2.5 16.2 32.1 40 40 1 T H > S+ 0 0 101 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.953 104.0 43.4 -63.0 -52.3 -3.3 17.1 28.5 41 41 1 S H > S+ 0 0 0 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.940 116.0 48.6 -59.0 -46.2 -0.5 15.0 26.9 42 42 1 L H X S+ 0 0 12 -4,-1.5 4,-2.8 2,-0.2 5,-0.3 0.908 113.0 47.5 -61.7 -44.2 -1.3 12.0 29.3 43 43 1 A H X S+ 0 0 58 -4,-2.5 4,-2.3 2,-0.2 5,-0.3 0.950 113.5 47.3 -61.1 -51.5 -5.0 12.2 28.6 44 44 1 Q H X S+ 0 0 88 -4,-2.7 4,-2.4 -5,-0.2 -2,-0.2 0.923 114.6 48.8 -56.2 -45.3 -4.5 12.4 24.8 45 45 1 Y H X S+ 0 0 0 -4,-2.9 4,-1.5 -5,-0.2 -2,-0.2 0.957 111.4 43.9 -63.8 -54.2 -2.0 9.6 24.9 46 46 1 F H X>S+ 0 0 4 -4,-2.8 5,-1.8 1,-0.2 4,-0.6 0.921 115.0 51.5 -61.2 -38.4 -3.9 7.0 26.9 47 47 1 A H ><5S+ 0 0 74 -4,-2.3 3,-1.3 -5,-0.3 -1,-0.2 0.920 104.8 57.0 -63.1 -40.6 -7.0 7.8 24.9 48 48 1 S H 3<5S+ 0 0 64 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.838 109.5 45.4 -60.4 -31.5 -5.1 7.3 21.7 49 49 1 L H 3<5S- 0 0 9 -4,-1.5 -1,-0.3 -3,-0.4 -2,-0.2 0.448 111.7-117.8 -91.5 -2.0 -4.1 3.7 22.8 50 50 1 G T <<5S+ 0 0 68 -3,-1.3 2,-0.4 -4,-0.6 -3,-0.2 0.706 70.6 127.9 76.1 19.7 -7.6 2.8 23.9 51 51 1 V < - 0 0 30 -5,-1.8 -1,-0.3 3,-0.0 2,-0.2 -0.847 66.5-108.6-111.8 147.4 -6.6 2.2 27.6 52 52 1 S - 0 0 89 -2,-0.4 -5,-0.0 1,-0.1 -1,-0.0 -0.538 46.5-106.5 -69.7 133.6 -8.3 3.7 30.6 53 53 1 A - 0 0 63 -2,-0.2 -1,-0.1 1,-0.1 35,-0.1 -0.416 29.9-128.5 -67.6 126.5 -6.0 6.3 32.1 54 54 1 P - 0 0 11 0, 0.0 2,-0.4 0, 0.0 40,-0.1 -0.295 31.5 -98.6 -68.4 159.2 -4.3 5.3 35.3 55 55 1 Q - 0 0 129 38,-0.4 40,-2.9 36,-0.2 2,-0.4 -0.651 44.0-167.0 -75.6 133.0 -4.5 7.7 38.3 56 56 1 V E +e 95 0B 33 -2,-0.4 2,-0.3 38,-0.2 40,-0.2 -0.993 8.8 177.2-125.4 128.5 -1.2 9.7 38.4 57 57 1 V E -e 96 0B 57 38,-2.5 40,-3.3 -2,-0.4 2,-0.3 -0.961 21.1-132.0-131.5 151.1 -0.3 11.8 41.4 58 58 1 S E -e 97 0B 48 -2,-0.3 2,-0.4 38,-0.2 40,-0.2 -0.747 12.7-160.3-101.9 149.5 2.8 13.8 42.2 59 59 1 V E -e 98 0B 23 38,-2.8 40,-2.6 -2,-0.3 2,-0.6 -0.997 15.1-135.9-129.9 129.0 4.7 13.7 45.5 60 60 1 S E -e 99 0B 68 -2,-0.4 2,-0.5 38,-0.2 5,-0.2 -0.767 18.9-172.3 -91.0 124.0 7.0 16.6 46.6 61 61 1 V S > S- 0 0 4 38,-2.7 3,-2.1 -2,-0.6 49,-0.1 -0.957 72.6 -12.8-115.0 127.2 10.4 15.6 48.0 62 62 1 D T 3 S- 0 0 92 -2,-0.5 -1,-0.2 1,-0.3 3,-0.1 0.852 128.8 -53.8 51.9 40.9 12.6 18.4 49.5 63 63 1 G T 3 S+ 0 0 66 1,-0.3 -1,-0.3 -3,-0.1 37,-0.1 0.270 103.4 132.4 82.7 -13.3 10.5 21.1 48.1 64 64 1 A < - 0 0 21 -3,-2.1 -3,-0.3 35,-0.3 2,-0.3 -0.412 32.8-178.5 -73.0 150.6 10.6 19.9 44.5 65 65 1 T - 0 0 68 -5,-0.2 2,-0.7 -3,-0.1 35,-0.1 -0.854 39.7 -72.9-141.8 175.6 7.4 19.7 42.5 66 66 1 N + 0 0 29 -2,-0.3 -30,-0.2 33,-0.1 -31,-0.1 -0.620 60.9 157.4 -72.8 108.6 5.8 18.7 39.2 67 67 1 Q - 0 0 126 -32,-1.6 -32,-0.1 -2,-0.7 -29,-0.1 -0.713 27.4-156.7-141.8 86.9 6.9 21.5 36.9 68 68 1 P - 0 0 55 0, 0.0 -31,-0.1 0, 0.0 -33,-0.1 -0.341 8.2-152.0 -61.1 143.7 7.0 20.9 33.2 69 69 1 T - 0 0 88 2,-0.2 -32,-0.0 -33,-0.2 -34,-0.0 0.621 33.9-125.3 -90.1 -15.1 9.4 23.2 31.3 70 70 1 G S S+ 0 0 49 1,-0.2 3,-0.0 -34,-0.1 197,-0.0 0.329 73.2 120.3 90.3 -8.3 7.3 22.9 28.2 71 71 1 D > - 0 0 80 1,-0.1 3,-1.9 2,-0.0 5,-0.5 -0.813 53.8-154.4 -93.0 114.8 10.2 21.8 26.0 72 72 1 P T 3 S+ 0 0 23 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 0.717 96.0 52.4 -62.2 -18.0 9.4 18.3 24.5 73 73 1 N T 3 S+ 0 0 133 4,-0.1 -2,-0.0 3,-0.1 0, 0.0 0.359 101.0 73.9 -98.3 5.3 13.2 17.7 24.2 74 74 1 G S X S- 0 0 22 -3,-1.9 3,-2.0 3,-0.0 4,-0.5 -0.146 112.2 -60.6-100.0-161.1 14.0 18.5 27.8 75 75 1 P T 3> S+ 0 0 43 0, 0.0 4,-2.5 0, 0.0 3,-0.2 0.662 123.6 75.8 -59.0 -20.2 13.3 16.5 31.1 76 76 1 D H 3> S+ 0 0 0 -5,-0.5 4,-2.9 1,-0.2 5,-0.4 0.854 90.3 61.3 -59.6 -28.9 9.6 16.6 30.4 77 77 1 G H <> S+ 0 0 6 -3,-2.0 4,-2.2 -6,-0.4 -1,-0.2 0.926 106.0 43.1 -61.7 -44.2 10.5 14.0 27.9 78 78 1 E H > S+ 0 0 12 -4,-0.5 4,-2.4 -3,-0.2 -2,-0.2 0.953 116.4 47.1 -66.3 -48.5 11.9 11.7 30.7 79 79 1 V H X S+ 0 0 0 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.946 117.7 40.2 -60.5 -49.9 8.9 12.3 33.0 80 80 1 E H X S+ 0 0 0 -4,-2.9 4,-3.0 -44,-0.3 5,-0.2 0.874 112.7 54.7 -71.9 -35.9 6.2 11.8 30.4 81 81 1 L H X S+ 0 0 2 -4,-2.2 4,-2.7 -5,-0.4 5,-0.4 0.940 109.1 50.4 -58.1 -46.5 8.0 8.8 28.8 82 82 1 D H X S+ 0 0 0 -4,-2.4 4,-1.9 -5,-0.2 5,-0.3 0.929 115.8 39.9 -58.1 -48.8 8.1 7.1 32.1 83 83 1 I H X S+ 0 0 0 -4,-2.0 4,-2.4 -5,-0.2 5,-0.3 0.889 116.0 50.4 -70.3 -40.5 4.5 7.6 32.9 84 84 1 E H X S+ 0 0 0 -4,-3.0 4,-1.8 -5,-0.2 -2,-0.2 0.911 114.7 42.0 -67.3 -40.9 3.2 6.9 29.4 85 85 1 V H X S+ 0 0 0 -4,-2.7 4,-1.3 -5,-0.2 -2,-0.2 0.962 121.8 39.0 -70.9 -50.5 5.1 3.6 29.0 86 86 1 A H X S+ 0 0 0 -4,-1.9 4,-1.7 -5,-0.4 -2,-0.2 0.919 120.5 46.6 -65.7 -42.2 4.4 2.3 32.5 87 87 1 G H < S+ 0 0 0 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.838 107.8 54.1 -71.8 -32.0 0.9 3.6 32.6 88 88 1 A H < S+ 0 0 3 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.2 0.828 117.5 38.4 -71.3 -26.9 -0.1 2.4 29.1 89 89 1 L H < S+ 0 0 1 -4,-1.3 -2,-0.2 1,-0.2 -1,-0.2 0.654 128.6 30.0 -97.9 -20.1 1.0 -1.2 30.1 90 90 1 A S >< S+ 0 0 0 -4,-1.7 3,-1.8 -5,-0.1 -1,-0.2 -0.504 72.4 156.7-133.0 59.2 -0.2 -1.3 33.7 91 91 1 P T 3 S+ 0 0 19 0, 0.0 -36,-0.2 0, 0.0 -68,-0.2 0.669 70.9 58.2 -62.8 -17.1 -3.2 1.1 33.4 92 92 1 G T 3 S+ 0 0 13 -70,-2.4 -67,-0.7 -38,-0.1 -69,-0.2 0.589 90.3 91.6 -87.8 -11.5 -4.9 -0.4 36.4 93 93 1 A S < S- 0 0 2 -3,-1.8 2,-0.4 -71,-0.9 -38,-0.4 -0.408 81.2-119.6 -78.7 159.7 -2.0 0.5 38.6 94 94 1 K E -c 27 0B 97 -68,-2.8 -66,-2.6 -71,-0.2 2,-0.5 -0.859 26.5-147.0 -98.3 137.2 -1.8 3.8 40.5 95 95 1 I E -ce 28 56B 2 -40,-2.9 -38,-2.5 -2,-0.4 2,-0.5 -0.922 13.3-171.6-112.1 124.8 1.2 5.9 39.5 96 96 1 A E -ce 29 57B 0 -68,-2.4 -66,-2.5 -2,-0.5 2,-0.6 -0.967 8.9-157.6-116.9 119.1 3.0 8.1 42.1 97 97 1 V E -ce 30 58B 0 -40,-3.3 -38,-2.8 -2,-0.5 2,-0.7 -0.864 4.3-155.7-103.1 118.6 5.6 10.4 40.7 98 98 1 Y E -ce 31 59B 0 -68,-2.6 -66,-2.8 -2,-0.6 2,-0.5 -0.838 6.2-162.7 -99.3 116.0 8.2 11.6 43.2 99 99 1 F E +ce 32 60B 3 -40,-2.6 -38,-2.7 -2,-0.7 -35,-0.3 -0.839 17.4 164.8-100.4 128.9 10.0 14.9 42.3 100 100 1 A - 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