==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 31-JAN-05 1WXR . COMPND 2 MOLECULE: HAEMOGLOBIN PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR B.R.OTTO,R.SIJBRANDI,J.LUIRINK,B.OUDEGA,J.G.HEDDLE, . 1035 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 40983.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 762 73.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 315 30.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 122 11.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.4 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 . 1 0.1 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 . 136 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 71 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 52 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 0.6 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 1 0 0 1 1 3 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 8 16 22 4 0 1 3 4 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 . 7 3 4 3 4 4 1 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 . 5 1 2 1 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 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 G 0 0 0 0, 0.0 146,-1.7 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 164.2 -19.7 19.1 202.4 2 2 A T E +aB 147 201A 0 199,-2.1 199,-1.8 144,-0.2 2,-0.3 -0.896 360.0 178.3-114.6 134.0 -19.3 16.1 204.6 3 3 A V E -a 148 0A 1 144,-1.6 146,-2.1 -2,-0.5 197,-0.1 -0.923 33.4-103.1-126.6 152.9 -16.9 15.7 207.5 4 4 A N E -a 149 0A 1 185,-0.5 3,-0.3 195,-0.5 146,-0.2 -0.172 27.8-126.0 -66.1 167.4 -16.3 12.8 210.0 5 5 A N S S+ 0 0 54 144,-0.9 145,-0.1 1,-0.2 -1,-0.1 0.224 94.3 81.3-108.3 15.4 -17.8 13.2 213.5 6 6 A E S S+ 0 0 60 2,-0.1 28,-2.3 27,-0.1 2,-0.4 0.693 84.9 72.0 -78.2 -24.3 -14.6 12.6 215.5 7 7 A L S S- 0 0 2 -3,-0.3 26,-0.1 26,-0.2 5,-0.1 -0.801 95.0-104.0-104.4 134.1 -13.5 16.2 214.9 8 8 A G > - 0 0 14 24,-0.5 3,-1.6 -2,-0.4 4,-0.5 -0.294 29.5-135.9 -52.6 127.9 -15.0 19.4 216.5 9 9 A Y T >> S+ 0 0 2 1,-0.3 3,-1.2 2,-0.2 4,-0.9 0.862 100.4 68.3 -65.5 -35.1 -17.1 20.9 213.8 10 10 A Q H 3> S+ 0 0 14 1,-0.3 4,-2.5 2,-0.2 3,-0.3 0.783 87.3 72.0 -50.5 -29.8 -15.8 24.4 214.6 11 11 A L H <> S+ 0 0 40 -3,-1.6 4,-2.3 1,-0.2 -1,-0.3 0.914 99.3 43.0 -52.4 -49.9 -12.4 23.2 213.3 12 12 A F H <> S+ 0 0 0 -3,-1.2 4,-1.9 -4,-0.5 155,-1.2 0.709 112.2 54.4 -70.4 -25.8 -13.7 23.2 209.6 13 13 A R H X S+ 0 0 4 -4,-0.9 4,-1.3 -3,-0.3 6,-0.2 0.907 112.3 42.1 -75.4 -43.1 -15.4 26.5 210.1 14 14 A D H <>S+ 0 0 8 -4,-2.5 5,-2.5 2,-0.2 4,-0.2 0.886 114.1 53.6 -71.5 -40.7 -12.3 28.3 211.3 15 15 A F H ><5S+ 0 0 0 -4,-2.3 3,-1.7 -5,-0.3 -2,-0.2 0.961 110.9 44.5 -50.6 -62.2 -10.2 26.5 208.7 16 16 A A H 3<5S+ 0 0 4 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.753 118.0 44.7 -60.1 -29.2 -12.4 27.6 205.8 17 17 A E T 3<5S- 0 0 51 -4,-1.3 -1,-0.3 148,-0.1 -2,-0.2 0.304 106.2-123.7-100.6 12.3 -12.6 31.2 207.1 18 18 A N T < 5 + 0 0 21 -3,-1.7 -3,-0.2 -4,-0.2 2,-0.2 0.794 68.7 136.7 47.2 32.8 -8.9 31.5 207.9 19 19 A K > < + 0 0 41 -5,-2.5 3,-2.1 -6,-0.2 593,-0.2 -0.530 47.9 6.7-106.0 175.3 -10.0 32.3 211.5 20 20 A G G > S- 0 0 6 591,-1.8 3,-0.8 1,-0.3 591,-0.1 -0.289 135.9 -11.6 54.5-137.8 -8.8 31.2 214.9 21 21 A M G 3 S+ 0 0 116 1,-0.3 -1,-0.3 5,-0.0 -2,-0.0 0.430 128.5 75.1 -73.6 2.1 -5.6 29.1 214.7 22 22 A F G < + 0 0 2 -3,-2.1 -1,-0.3 -8,-0.1 -2,-0.2 -0.025 62.2 140.1-105.7 29.3 -6.1 28.8 210.9 23 23 A R S X S- 0 0 115 -3,-0.8 3,-2.1 1,-0.1 24,-0.2 -0.342 70.2 -81.4 -60.7 151.7 -4.9 32.3 210.1 24 24 A P T 3 S+ 0 0 48 0, 0.0 -1,-0.1 0, 0.0 25,-0.1 -0.309 121.5 29.9 -58.0 145.8 -2.8 32.5 206.9 25 25 A G T 3 S+ 0 0 47 22,-2.9 -2,-0.1 1,-0.3 24,-0.1 0.223 82.3 145.6 83.9 -13.9 0.8 31.5 207.7 26 26 A A < - 0 0 19 -3,-2.1 21,-2.8 20,-0.1 2,-0.3 -0.303 33.4-158.5 -57.3 133.9 -0.2 29.2 210.6 27 27 A T + 0 0 90 19,-0.2 3,-0.2 1,-0.2 16,-0.2 -0.940 53.6 1.2-127.4 153.7 2.2 26.3 210.7 28 28 A N S S- 0 0 102 14,-0.6 2,-0.9 -2,-0.3 15,-0.2 0.911 70.9-171.5 41.3 55.1 2.2 22.7 212.1 29 29 A I E -D 42 0B 13 13,-1.5 13,-2.4 -3,-0.2 2,-0.4 -0.667 12.2-147.6 -78.7 109.9 -1.3 23.0 213.4 30 30 A A E -D 41 0B 38 -2,-0.9 2,-0.4 11,-0.3 11,-0.3 -0.647 12.5-151.6 -79.6 127.4 -1.8 19.8 215.4 31 31 A I E -D 40 0B 3 9,-3.1 8,-2.4 -2,-0.4 9,-0.8 -0.888 9.2-157.0-111.8 138.3 -5.4 18.6 215.2 32 32 A Y E -D 38 0B 127 -2,-0.4 -24,-0.5 6,-0.2 6,-0.2 -0.879 15.6-114.7-119.9 139.8 -7.2 16.5 217.9 33 33 A N > - 0 0 21 4,-3.4 3,-1.5 -2,-0.3 -26,-0.2 0.010 38.0-106.5 -40.6 158.2 -10.1 14.1 218.4 34 34 A K T 3 S+ 0 0 74 -28,-2.3 -1,-0.1 1,-0.3 -27,-0.1 0.677 125.4 61.2 -63.9 -19.9 -13.2 15.0 220.4 35 35 A Q T 3 S- 0 0 159 -29,-0.2 -1,-0.3 2,-0.1 -2,-0.1 0.235 126.6-103.3 -91.4 13.9 -11.6 12.5 222.8 36 36 A G S < S+ 0 0 61 -3,-1.5 2,-0.4 1,-0.2 -2,-0.1 0.722 77.0 141.4 76.5 24.8 -8.5 14.7 223.2 37 37 A E - 0 0 119 1,-0.0 -4,-3.4 2,-0.0 -1,-0.2 -0.850 56.6-111.4-114.5 130.4 -6.5 12.5 220.9 38 38 A F E +D 32 0B 111 -2,-0.4 -6,-0.2 -6,-0.2 3,-0.1 -0.265 36.0 168.6 -56.8 135.4 -3.9 13.4 218.2 39 39 A V E - 0 0 21 -8,-2.4 2,-0.2 1,-0.5 -7,-0.2 0.504 57.3 -56.0-127.7 -14.3 -5.1 12.7 214.7 40 40 A G E -D 31 0B 15 -9,-0.8 -9,-3.1 158,-0.0 -1,-0.5 -0.799 49.9-106.4 147.0 164.6 -2.5 14.5 212.5 41 41 A T E -D 30 0B 41 -11,-0.3 2,-1.2 -2,-0.2 156,-0.3 -0.909 19.5-123.9-125.0 151.0 -1.0 17.9 211.8 42 42 A L E +D 29 0B 6 -13,-2.4 -13,-1.5 -2,-0.3 -14,-0.6 -0.786 65.2 135.0 -87.0 89.3 -1.3 20.5 209.1 43 43 A D + 0 0 75 -2,-1.2 -1,-0.2 -15,-0.2 3,-0.1 0.323 32.9 79.0-132.7 4.5 2.4 20.4 208.5 44 44 A K S S+ 0 0 127 1,-0.2 2,-0.3 -3,-0.1 93,-0.1 0.780 108.6 2.5 -91.1 -23.9 3.4 20.3 204.8 45 45 A A S S- 0 0 11 -19,-0.1 -17,-0.3 91,-0.1 -1,-0.2 -0.909 85.3 -95.0-148.8 161.0 2.9 24.1 204.1 46 46 A A - 0 0 38 -2,-0.3 -19,-0.2 1,-0.1 -20,-0.1 -0.544 64.8 -74.9 -76.1 155.2 1.9 27.1 206.2 47 47 A M - 0 0 8 -21,-2.8 -22,-2.9 -24,-0.2 -1,-0.1 -0.223 52.2-129.1 -57.5 130.3 -1.8 27.9 206.0 48 48 A P - 0 0 7 0, 0.0 2,-0.6 0, 0.0 -22,-0.1 -0.365 17.9-112.3 -75.0 164.0 -2.8 29.5 202.7 49 49 A D - 0 0 66 -25,-0.1 3,-0.4 1,-0.1 -26,-0.1 -0.896 23.3-165.3 -98.4 119.5 -4.8 32.7 202.6 50 50 A F > + 0 0 9 -2,-0.6 3,-2.7 1,-0.2 -1,-0.1 0.276 52.2 118.7 -88.4 10.3 -8.2 31.9 201.1 51 51 A S T 3 + 0 0 11 1,-0.3 32,-0.5 31,-0.1 -1,-0.2 0.726 65.6 62.7 -53.3 -26.3 -9.1 35.6 200.4 52 52 A A T 3 S+ 0 0 6 -3,-0.4 10,-2.9 30,-0.1 2,-0.4 0.707 85.7 94.0 -72.8 -16.3 -9.4 35.0 196.6 53 53 A V B < S-E 61 0C 8 -3,-2.7 30,-0.3 8,-0.2 8,-0.2 -0.601 97.0 -93.7 -78.0 129.6 -12.3 32.7 197.3 54 54 A D > - 0 0 3 6,-3.4 4,-0.7 -2,-0.4 28,-0.3 -0.077 34.3-131.7 -46.6 134.8 -15.7 34.3 197.1 55 55 A S T 4 S+ 0 0 28 26,-3.0 27,-0.2 1,-0.2 -1,-0.2 0.714 89.8 38.3 -60.7 -30.4 -16.7 35.4 200.6 56 56 A E T 4 S+ 0 0 89 25,-0.4 -1,-0.2 108,-0.0 26,-0.1 0.901 130.7 2.6-103.8 -47.8 -20.2 34.0 200.8 57 57 A I T 4 S- 0 0 42 3,-0.1 86,-0.9 108,-0.0 105,-0.2 0.394 81.2-132.2-129.3 -2.6 -20.8 30.7 199.1 58 58 A G < + 0 0 0 -4,-0.7 83,-0.1 84,-0.2 85,-0.1 0.799 67.2 123.6 51.2 37.4 -17.3 29.8 198.0 59 59 A V + 0 0 4 150,-0.2 2,-0.4 83,-0.1 12,-0.3 0.606 66.7 49.6 -92.4 -14.3 -18.2 28.7 194.4 60 60 A A - 0 0 0 10,-0.1 -6,-3.4 8,-0.0 2,-0.4 -0.968 62.6-158.3-133.6 142.7 -15.9 31.2 192.7 61 61 A T E -EF 53 69C 0 8,-1.9 8,-1.7 -2,-0.4 2,-0.4 -0.983 24.1-121.6-125.4 128.2 -12.2 32.1 193.0 62 62 A L E + F 0 68C 0 -10,-2.9 55,-2.3 -2,-0.4 6,-0.3 -0.499 36.5 164.5 -66.4 120.0 -10.5 35.3 191.8 63 63 A I E S+ 0 0 16 4,-3.0 5,-0.2 1,-0.4 -1,-0.2 0.381 71.2 13.0-118.5 2.1 -7.8 34.5 189.3 64 64 A N E > S- F 0 67C 51 3,-1.3 3,-1.8 54,-0.1 -1,-0.4 -0.887 93.8 -96.4-163.6 152.1 -7.2 38.0 187.8 65 65 A P T 3 S+ 0 0 36 0, 0.0 46,-3.0 0, 0.0 44,-0.1 0.687 127.3 29.9 -51.3 -19.4 -8.5 41.3 189.2 66 66 A Q T 3 S+ 0 0 2 44,-0.2 41,-2.8 1,-0.1 2,-0.4 0.212 113.2 74.3-123.3 11.5 -11.5 41.1 186.8 67 67 A Y E < -FG 64 106C 4 -3,-1.8 -4,-3.0 39,-0.2 -3,-1.3 -0.986 50.9-170.1-137.7 133.5 -11.9 37.3 186.4 68 68 A I E -F 62 0C 0 37,-1.7 2,-0.4 -2,-0.4 -6,-0.2 -0.747 17.7-137.2-109.2 160.6 -13.3 34.4 188.7 69 69 A A E +F 61 0C 0 -8,-1.7 -8,-1.9 -2,-0.3 2,-0.2 -0.982 40.9 128.1-121.1 132.9 -13.0 30.7 188.0 70 70 A S B -I 103 0D 0 33,-2.5 33,-2.3 -2,-0.4 2,-0.4 -0.821 57.4 -67.1-154.8-155.9 -15.8 28.3 188.6 71 71 A V > - 0 0 0 31,-0.3 3,-1.4 -12,-0.3 31,-0.3 -0.848 32.0-136.8-115.3 136.6 -17.9 25.6 187.0 72 72 A K T 3 S+ 0 0 69 -2,-0.4 -1,-0.1 1,-0.3 29,-0.1 0.822 100.5 68.8 -70.9 -29.5 -20.2 26.3 184.0 73 73 A H T 3 S+ 0 0 98 1,-0.2 2,-1.3 2,-0.1 -1,-0.3 0.498 77.6 90.2 -71.2 -0.8 -23.1 24.3 185.3 74 74 A N < + 0 0 15 -3,-1.4 -1,-0.2 1,-0.2 -15,-0.0 -0.737 51.6 150.2 -80.9 78.9 -23.2 27.0 188.0 75 75 A G + 0 0 53 -2,-1.3 -1,-0.2 1,-0.1 -2,-0.1 0.615 52.8 65.1 -89.3 -13.4 -25.6 28.9 185.7 76 76 A G S S+ 0 0 66 -3,-0.2 -1,-0.1 2,-0.0 -2,-0.1 0.949 75.1 80.3 -81.1 -57.4 -27.5 30.7 188.5 77 77 A Y + 0 0 33 1,-0.1 3,-0.1 2,-0.0 -3,-0.0 -0.202 37.2 168.3 -62.9 140.5 -25.2 33.2 190.4 78 78 A T + 0 0 76 1,-0.1 13,-2.6 12,-0.0 2,-0.3 0.466 60.8 58.9-126.1 -14.5 -24.6 36.6 188.9 79 79 A N E -K 90 0E 82 11,-0.2 2,-0.3 28,-0.0 11,-0.2 -0.880 58.5-171.0-120.2 148.4 -23.0 38.4 191.9 80 80 A V E -K 89 0E 4 9,-2.4 9,-1.9 -2,-0.3 2,-0.3 -0.997 2.9-162.6-137.5 146.6 -19.9 37.7 193.8 81 81 A S - 0 0 6 -2,-0.3 -26,-3.0 7,-0.2 -25,-0.4 -0.924 5.1-161.3-123.9 158.4 -18.4 39.2 197.1 82 82 A F > + 0 0 0 -2,-0.3 3,-1.4 -28,-0.3 2,-0.7 -0.892 52.3 1.7-132.1 158.1 -15.0 39.1 198.7 83 83 A G T 3 S- 0 0 20 -32,-0.5 -2,-0.0 -30,-0.3 4,-0.0 -0.520 135.6 -2.4 78.6-109.1 -13.2 39.7 202.0 84 84 A D T 3 S- 0 0 19 -2,-0.7 -1,-0.3 2,-0.0 357,-0.0 0.201 101.4-111.5-100.1 12.2 -15.8 40.5 204.6 85 85 A G S < S+ 0 0 7 -3,-1.4 2,-2.5 1,-0.1 -2,-0.2 0.291 79.8 129.7 76.9 -9.0 -18.6 40.4 202.0 86 86 A E + 0 0 94 -4,-0.2 2,-0.3 -5,-0.1 -1,-0.1 -0.249 60.8 58.2 -79.3 57.5 -19.2 44.1 202.1 87 87 A N - 0 0 10 -2,-2.5 2,-0.3 352,-0.1 0, 0.0 -0.953 66.9-138.4-165.3 171.7 -19.0 44.5 198.3 88 88 A R - 0 0 155 -2,-0.3 2,-0.4 -7,-0.1 -7,-0.2 -0.986 12.2-178.7-146.3 132.0 -20.6 43.3 195.0 89 89 A Y E -K 80 0E 0 -9,-1.9 -9,-2.4 -2,-0.3 2,-0.3 -0.999 19.1-146.7-131.2 129.0 -19.1 42.4 191.6 90 90 A N E -K 79 0E 60 -2,-0.4 18,-1.2 -11,-0.2 -11,-0.2 -0.771 17.3-116.4-101.3 135.5 -21.4 41.3 188.7 91 91 A I E +H 107 0C 26 -13,-2.6 16,-0.2 -2,-0.3 3,-0.2 -0.499 30.5 175.2 -65.5 137.5 -20.8 38.8 186.0 92 92 A V E S+ 0 0 34 14,-3.3 2,-0.3 1,-0.4 209,-0.2 0.534 75.8 16.3-123.0 -19.6 -20.7 40.5 182.6 93 93 A D E -H 106 0C 48 13,-1.1 13,-2.3 208,-0.0 -1,-0.4 -0.818 66.9-148.2-154.4 113.2 -19.7 37.4 180.6 94 94 A R - 0 0 56 -2,-0.3 2,-0.6 11,-0.2 -22,-0.0 -0.591 23.4-148.4 -67.2 140.0 -20.0 33.9 181.9 95 95 A N - 0 0 5 -2,-0.2 9,-1.2 2,-0.0 2,-0.2 -0.550 18.2-167.1-120.8 74.5 -17.0 32.6 180.0 96 96 A N B -J 103 0D 79 -2,-0.6 7,-0.3 7,-0.2 5,-0.1 -0.403 20.0-129.7 -68.7 125.5 -18.1 29.0 179.5 97 97 A A - 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