==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBTIOR 28-SEP-11 3U04 . COMPND 2 MOLECULE: PEPTIDE DEFORMYLASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: EHRLICHIA CHAFFEENSIS; . AUTHOR SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE (S . 172 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9018.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 114 66.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 33 19.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 11 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 39 22.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.7 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 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 0 1 0 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 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 M 0 0 97 0, 0.0 2,-0.3 0, 0.0 33,-0.1 0.000 360.0 360.0 360.0 123.9 -25.5 -2.2 23.3 2 2 A S - 0 0 61 0, 0.0 2,-0.6 0, 0.0 36,-0.3 -0.756 360.0-111.8-118.1 156.6 -26.3 -0.9 19.7 3 3 A V - 0 0 81 -2,-0.3 2,-0.2 34,-0.2 32,-0.1 -0.752 35.6-152.5 -89.1 118.2 -24.6 -0.2 16.4 4 4 A L - 0 0 46 -2,-0.6 2,-0.2 30,-0.4 49,-0.1 -0.617 21.8-101.8 -92.2 151.2 -24.5 3.5 15.6 5 5 A S - 0 0 105 -2,-0.2 2,-0.4 47,-0.1 -1,-0.1 -0.471 36.9-123.8 -69.5 139.2 -24.4 5.1 12.1 6 6 A I - 0 0 27 -2,-0.2 2,-0.4 94,-0.1 46,-0.2 -0.730 14.9-132.3 -88.6 131.5 -21.0 6.4 11.0 7 7 A V - 0 0 8 44,-2.7 2,-0.3 -2,-0.4 46,-0.1 -0.719 30.5-164.3 -81.0 126.9 -20.7 10.0 10.0 8 8 A T > - 0 0 27 -2,-0.4 3,-1.9 1,-0.1 94,-0.2 -0.851 23.0 -52.9-117.5 156.8 -18.7 10.3 6.7 9 9 A V T 3 S+ 0 0 10 92,-2.9 3,-0.1 1,-0.3 -1,-0.1 -0.255 112.4 29.6 -63.9 150.5 -17.0 13.1 4.8 10 10 A P T 3 S+ 0 0 67 0, 0.0 -1,-0.3 0, 0.0 2,-0.1 -0.821 85.1 121.7 -92.4 31.4 -17.7 15.8 3.9 11 11 A D X - 0 0 58 -3,-1.9 3,-1.7 1,-0.2 4,-0.2 -0.352 61.0-139.3 -53.7 124.8 -20.2 16.1 6.8 12 12 A K G > S+ 0 0 158 1,-0.3 3,-1.4 2,-0.2 4,-0.3 0.608 92.8 79.3 -71.2 -10.6 -19.0 19.2 8.7 13 13 A R G > S+ 0 0 110 1,-0.3 3,-1.3 2,-0.2 -1,-0.3 0.846 86.7 61.9 -61.0 -29.5 -19.6 17.5 12.1 14 14 A L G < S+ 0 0 4 -3,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.644 100.1 52.6 -73.1 -15.3 -16.2 15.8 11.5 15 15 A S G < S+ 0 0 72 -3,-1.4 2,-0.3 -4,-0.2 -1,-0.3 0.394 87.7 99.1-102.4 7.7 -14.4 19.1 11.4 16 16 A L S < S- 0 0 41 -3,-1.3 132,-0.3 -4,-0.3 2,-0.2 -0.726 78.0-118.0 -92.7 136.8 -15.8 20.3 14.8 17 17 A C - 0 0 69 -2,-0.3 130,-0.2 130,-0.2 2,-0.2 -0.510 30.1-123.4 -70.2 140.9 -13.5 20.0 17.9 18 18 A S - 0 0 2 128,-3.3 38,-0.3 -2,-0.2 2,-0.3 -0.600 22.0-121.0 -89.1 152.0 -15.0 17.7 20.6 19 19 A E B -a 56 0A 128 36,-2.5 38,-2.1 -2,-0.2 63,-0.1 -0.662 29.9 -95.6 -94.1 146.0 -15.5 18.9 24.2 20 20 A E - 0 0 112 -2,-0.3 2,-0.4 36,-0.2 -1,-0.1 -0.218 40.3-112.6 -50.5 140.7 -14.1 17.5 27.4 21 21 A V - 0 0 9 36,-0.3 3,-0.2 1,-0.1 -1,-0.1 -0.660 23.0-156.3 -73.8 128.2 -16.3 15.0 29.3 22 22 A E S S+ 0 0 199 -2,-0.4 2,-0.3 1,-0.3 -1,-0.1 0.874 73.9 1.0 -73.0 -43.1 -17.3 16.6 32.6 23 23 A K - 0 0 150 2,-0.0 2,-1.2 0, 0.0 -1,-0.3 -0.971 66.3-128.4-152.8 132.8 -18.0 13.4 34.4 24 24 A V + 0 0 21 -2,-0.3 2,-0.1 -3,-0.2 97,-0.0 -0.744 55.6 148.1 -88.2 95.1 -17.7 9.7 33.4 25 25 A D > - 0 0 55 -2,-1.2 4,-2.3 99,-0.0 3,-0.3 -0.397 64.0 -71.0-118.3-167.5 -21.2 8.5 34.4 26 26 A Q H > S+ 0 0 161 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.902 128.3 53.2 -56.6 -40.1 -23.8 6.0 33.3 27 27 A S H > S+ 0 0 75 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.859 110.0 47.9 -66.3 -36.6 -24.7 7.9 30.1 28 28 A I H > S+ 0 0 10 -3,-0.3 4,-3.0 2,-0.2 -1,-0.2 0.929 110.7 51.1 -66.8 -47.5 -21.0 8.0 29.1 29 29 A R H X S+ 0 0 70 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.880 108.6 52.3 -56.2 -40.7 -20.5 4.3 29.8 30 30 A K H X S+ 0 0 47 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.919 111.3 46.6 -62.4 -44.6 -23.6 3.5 27.6 31 31 A L H X S+ 0 0 24 -4,-1.7 4,-2.5 2,-0.2 -2,-0.2 0.928 111.1 51.7 -64.0 -47.5 -22.2 5.6 24.7 32 32 A V H X S+ 0 0 0 -4,-3.0 4,-2.9 2,-0.2 -2,-0.2 0.928 108.5 52.4 -54.9 -43.8 -18.8 3.8 25.2 33 33 A D H X S+ 0 0 61 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.926 110.8 46.1 -58.1 -45.5 -20.6 0.4 25.0 34 34 A D H X S+ 0 0 36 -4,-2.2 4,-2.4 2,-0.2 -30,-0.4 0.855 110.0 55.7 -65.0 -37.2 -22.3 1.4 21.8 35 35 A M H X S+ 0 0 0 -4,-2.5 4,-2.8 2,-0.2 -2,-0.2 0.939 106.6 49.1 -62.6 -47.7 -19.0 2.7 20.4 36 36 A F H X S+ 0 0 37 -4,-2.9 4,-2.3 1,-0.2 -2,-0.2 0.928 112.8 47.8 -55.3 -43.9 -17.3 -0.7 21.0 37 37 A E H X S+ 0 0 92 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.895 113.7 47.4 -63.1 -41.3 -20.2 -2.5 19.2 38 38 A T H X S+ 0 0 0 -4,-2.4 4,-1.5 -36,-0.3 -1,-0.2 0.891 110.1 52.3 -67.7 -42.4 -20.0 -0.0 16.3 39 39 A M H <>S+ 0 0 0 -4,-2.8 5,-2.6 2,-0.2 3,-0.3 0.939 113.3 44.7 -57.6 -48.0 -16.3 -0.4 16.1 40 40 A H H ><5S+ 0 0 98 -4,-2.3 3,-1.5 1,-0.2 -2,-0.2 0.906 109.6 54.0 -67.8 -39.8 -16.6 -4.2 15.9 41 41 A A H 3<5S+ 0 0 58 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.792 112.6 45.8 -63.7 -26.3 -19.5 -4.2 13.4 42 42 A N T 3<5S- 0 0 64 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.309 111.5-118.4-100.8 7.5 -17.3 -2.0 11.1 43 43 A Q T < 5 + 0 0 174 -3,-1.5 2,-0.2 1,-0.2 -3,-0.2 0.846 61.2 156.7 58.8 36.1 -14.1 -4.1 11.5 44 44 A G < - 0 0 18 -5,-2.6 -1,-0.2 -6,-0.2 3,-0.1 -0.570 51.4-145.8 -92.5 159.0 -12.3 -1.1 13.0 45 45 A L S S- 0 0 71 -2,-0.2 17,-2.5 1,-0.2 2,-0.3 0.578 85.6 -9.3 -89.1 -18.3 -9.2 -0.8 15.2 46 46 A G E -B 61 0B 6 15,-0.3 2,-0.3 -7,-0.1 15,-0.2 -0.959 59.7-153.1-164.2 176.8 -10.7 2.3 17.0 47 47 A L E -B 60 0B 0 13,-1.9 13,-2.5 -2,-0.3 2,-0.3 -0.943 9.2-142.7-164.7 140.8 -13.5 4.8 16.9 48 48 A A E > -B 59 0B 0 -2,-0.3 3,-1.4 11,-0.2 4,-0.3 -0.855 25.9-121.3-107.2 148.8 -14.1 8.4 18.1 49 49 A A G > >S+ 0 0 0 9,-2.6 5,-2.2 -2,-0.3 3,-2.1 0.838 110.2 62.4 -57.6 -36.5 -17.3 9.7 19.5 50 50 A V G > 5S+ 0 0 0 6,-0.3 3,-1.7 1,-0.3 -1,-0.3 0.804 92.5 65.4 -59.1 -30.1 -17.6 12.4 16.7 51 51 A Q G < 5S+ 0 0 3 -3,-1.4 -44,-2.7 1,-0.3 -1,-0.3 0.610 105.3 44.4 -68.7 -15.6 -17.8 9.6 14.2 52 52 A V G < 5S- 0 0 18 -3,-2.1 -1,-0.3 -4,-0.3 -2,-0.2 0.103 130.0 -94.1-112.4 22.7 -21.1 8.6 15.7 53 53 A G T < 5S+ 0 0 28 -3,-1.7 2,-0.6 1,-0.2 -3,-0.2 0.569 89.9 117.6 85.6 10.3 -22.4 12.1 16.0 54 54 A V < - 0 0 41 -5,-2.2 2,-1.8 -6,-0.1 -2,-0.2 -0.934 52.3-153.0-118.0 115.8 -21.3 12.9 19.6 55 55 A H + 0 0 56 -2,-0.6 -36,-2.5 -5,-0.1 2,-0.3 -0.375 53.4 118.6 -87.6 60.9 -18.8 15.8 20.0 56 56 A K B S-a 19 0A 90 -2,-1.8 2,-2.1 -38,-0.3 -7,-0.3 -0.921 76.3-105.2-123.6 152.9 -17.2 14.6 23.3 57 57 A R S S+ 0 0 28 -38,-2.1 25,-3.0 -2,-0.3 2,-0.4 -0.496 74.6 123.9 -84.1 75.6 -13.6 13.6 23.9 58 58 A I E + C 0 81B 0 -2,-2.1 -9,-2.6 23,-0.2 2,-0.3 -1.000 29.4 169.3-135.6 129.0 -14.1 9.9 24.0 59 59 A L E -BC 48 80B 0 21,-2.3 21,-2.9 -2,-0.4 2,-0.3 -0.985 15.2-155.4-137.2 153.8 -12.4 7.2 21.9 60 60 A V E -BC 47 79B 0 -13,-2.5 -13,-1.9 -2,-0.3 2,-0.3 -0.910 13.6-177.6-120.9 153.1 -12.2 3.4 22.0 61 61 A M E +BC 46 78B 0 17,-2.1 17,-3.1 -2,-0.3 -15,-0.3 -0.998 17.7 176.1-147.4 150.1 -9.6 1.1 20.6 62 62 A N E + 0 0 44 -17,-2.5 14,-0.2 -2,-0.3 -2,-0.0 -0.787 8.5 180.0-152.5 111.4 -8.8 -2.6 20.2 63 63 A V E - C 0 75B 8 12,-2.7 12,-2.2 -2,-0.3 72,-0.1 -0.952 23.6-137.9-113.3 110.9 -5.7 -3.6 18.3 64 64 A P - 0 0 72 0, 0.0 -2,-0.0 0, 0.0 -19,-0.0 -0.382 28.4-102.0 -74.8 157.6 -5.2 -7.3 18.2 65 65 A E 0 0 71 9,-0.1 8,-0.0 1,-0.1 -2,-0.0 0.713 360.0 360.0 -46.7 -30.8 -1.8 -9.0 18.7 66 66 A E 0 0 133 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 -0.895 360.0 360.0 169.3 360.0 -1.8 -9.4 14.8 67 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 68 80 A I > 0 0 74 0, 0.0 3,-1.8 0, 0.0 64,-0.0 0.000 360.0 360.0 360.0 131.4 10.9 0.2 23.5 69 81 A E T 3 + 0 0 106 1,-0.2 3,-0.1 3,-0.0 0, 0.0 -0.312 360.0 24.4 -46.7 134.6 10.6 -1.3 27.1 70 82 A G T 3 S+ 0 0 48 1,-0.3 2,-0.3 60,-0.0 -1,-0.2 0.274 99.7 104.5 90.7 -9.8 7.4 -0.2 28.7 71 83 A Y < - 0 0 47 -3,-1.8 2,-0.4 58,-0.1 60,-0.3 -0.782 62.6-134.0-108.2 148.9 5.4 0.5 25.5 72 84 A E B -d 131 0B 98 58,-2.6 60,-2.9 -2,-0.3 64,-0.2 -0.859 10.9-164.5-106.4 138.0 2.7 -1.7 24.0 73 85 A L S S- 0 0 97 -2,-0.4 62,-0.9 58,-0.2 61,-0.4 0.644 78.2 -0.6 -88.5 -21.9 2.5 -2.7 20.4 74 86 A Y S S+ 0 0 119 60,-0.1 2,-0.3 61,-0.1 -1,-0.1 -0.941 75.7 117.0-154.8 172.6 -1.1 -3.9 20.6 75 87 A G E +C 63 0B 14 -12,-2.2 -12,-2.7 -2,-0.3 3,-0.2 -0.828 24.9 54.9 146.2 178.6 -3.9 -4.2 23.1 76 88 A G E - 0 0 38 1,-0.3 -14,-0.2 -2,-0.3 2,-0.1 -0.759 55.8-124.8 132.7-174.1 -7.3 -3.4 24.4 77 89 A P E - 0 0 93 0, 0.0 2,-0.5 0, 0.0 -1,-0.3 0.376 62.2-177.1 -70.7 139.4 -10.2 -3.0 24.7 78 90 A Y E -C 61 0B 46 -17,-3.1 -17,-2.1 -3,-0.2 2,-0.5 -0.949 22.1-164.6-112.7 132.5 -9.3 0.6 25.7 79 91 A C E -C 60 0B 12 -2,-0.5 2,-0.6 -19,-0.2 -19,-0.2 -0.980 16.8-174.5-109.1 114.1 -11.8 3.3 26.7 80 92 A I E +C 59 0B 0 -21,-2.9 -21,-2.3 -2,-0.5 2,-0.4 -0.926 4.4 177.6-122.3 106.8 -9.9 6.6 26.5 81 93 A I E -CE 58 120B 0 39,-2.2 39,-3.0 -2,-0.6 -23,-0.2 -0.895 65.7 -0.1-115.6 139.8 -11.7 9.7 27.7 82 94 A N E S- 0 0 23 -25,-3.0 -1,-0.2 -2,-0.4 -24,-0.1 0.912 84.5-158.9 50.9 53.0 -10.3 13.2 27.9 83 95 A P E - 0 0 12 0, 0.0 2,-0.4 0, 0.0 36,-0.2 -0.292 14.0-171.5 -65.8 143.3 -6.9 12.2 26.5 84 96 A K E - E 0 118B 49 34,-2.4 34,-3.0 0, 0.0 2,-0.4 -0.995 23.9-128.1-131.5 123.8 -3.9 14.4 27.1 85 97 A I E + E 0 117B 87 -2,-0.4 32,-0.3 32,-0.2 3,-0.1 -0.588 30.4 172.4 -74.9 124.2 -0.6 13.6 25.3 86 98 A V E + 0 0 74 30,-2.8 2,-0.3 -2,-0.4 31,-0.2 0.601 67.0 9.8-107.5 -19.1 2.2 13.5 27.9 87 99 A D E - E 0 116B 90 29,-1.5 29,-2.6 2,-0.0 -1,-0.4 -0.964 60.9-178.2-156.3 149.8 5.1 12.2 25.6 88 100 A I E - E 0 115B 77 -2,-0.3 27,-0.2 27,-0.2 2,-0.2 -0.988 28.1-114.9-152.4 136.7 5.6 11.8 21.9 89 101 A S - 0 0 9 25,-2.4 -2,-0.0 -2,-0.3 25,-0.0 -0.481 7.1-145.9 -73.1 141.8 8.5 10.5 19.9 90 102 A Q S S+ 0 0 168 -2,-0.2 2,-0.2 22,-0.1 -1,-0.1 0.849 80.3 88.6 -70.5 -32.8 10.4 12.7 17.6 91 103 A E - 0 0 106 21,-0.1 22,-2.5 1,-0.0 23,-0.4 -0.458 65.5-164.0 -70.8 139.6 10.9 9.7 15.3 92 104 A K E -G 112 0C 118 20,-0.3 2,-0.3 -2,-0.2 18,-0.1 -0.757 8.3-158.9-123.5 159.7 8.2 9.2 12.8 93 105 A V E -G 111 0C 47 18,-2.6 18,-2.1 -2,-0.3 2,-0.5 -0.986 18.3-125.6-139.3 147.2 7.0 6.4 10.5 94 106 A K E +G 110 0C 113 -2,-0.3 2,-0.3 16,-0.2 16,-0.2 -0.861 37.7 164.4 -94.2 124.8 5.0 6.1 7.3 95 107 A L E -G 109 0C 39 14,-2.3 14,-2.4 -2,-0.5 2,-0.3 -0.962 39.3-105.7-137.2 155.4 2.0 3.6 7.6 96 108 A K E -G 108 0C 115 -2,-0.3 2,-0.4 12,-0.2 12,-0.2 -0.642 41.7-175.3 -81.3 134.0 -1.1 3.0 5.5 97 109 A E E +G 107 0C 10 10,-3.1 10,-2.2 -2,-0.3 2,-0.3 -0.971 16.3 180.0-128.3 148.4 -4.4 4.3 7.0 98 110 A G - 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