==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 11-JUL-11 3STR . COMPND 2 MOLECULE: PEPTIDE DEFORMYLASE 3; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR N.CAMPOBASSO,P.WARD . 193 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9966.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 127 65.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 3.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 33 17.1 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 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 21 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 35 18.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.6 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 0 1 0 1 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 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 0 PARALLEL BRIDGES PER LADDER . 1 1 1 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 1 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 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 2 P S > 0 0 89 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 164.1 43.0 7.5 -8.9 2 3 P A H > + 0 0 18 76,-0.3 4,-2.8 1,-0.2 5,-0.2 0.942 360.0 51.0 -60.6 -48.3 40.1 5.5 -7.5 3 4 P I H > S+ 0 0 20 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.881 109.6 49.6 -62.4 -37.3 38.0 8.5 -7.0 4 5 P E H 4 S+ 0 0 103 2,-0.2 4,-0.4 1,-0.2 -1,-0.2 0.922 114.8 44.2 -66.3 -44.1 38.5 9.8 -10.6 5 6 P R H >< S+ 0 0 89 -4,-2.0 3,-0.9 1,-0.2 -2,-0.2 0.921 115.6 47.4 -64.2 -45.2 37.7 6.4 -12.1 6 7 P I H 3< S+ 0 0 0 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.823 108.1 54.1 -72.3 -30.0 34.7 5.9 -9.9 7 8 P T T 3< S+ 0 0 10 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.420 75.1 122.0 -90.1 3.5 33.1 9.3 -10.4 8 9 P K S X S- 0 0 127 -3,-0.9 3,-2.1 -4,-0.4 -3,-0.0 -0.448 74.7-120.7 -58.7 135.1 33.1 9.1 -14.2 9 10 P A T 3 S+ 0 0 100 1,-0.3 -1,-0.1 -2,-0.1 -3,-0.0 0.857 111.7 51.1 -47.2 -40.9 29.5 9.6 -15.3 10 11 P A T 3 S+ 0 0 94 2,-0.0 -1,-0.3 0, 0.0 2,-0.3 0.650 87.4 106.5 -75.3 -14.9 29.5 6.2 -17.0 11 12 P H < - 0 0 40 -3,-2.1 2,-0.5 -6,-0.2 -5,-0.0 -0.476 47.4-167.7 -80.1 131.8 30.9 4.2 -14.0 12 13 P L - 0 0 100 -2,-0.3 2,-0.1 38,-0.0 -5,-0.1 -0.966 27.1-123.3-111.4 121.4 28.7 1.9 -12.0 13 14 P I + 0 0 4 -2,-0.5 2,-0.2 34,-0.2 64,-0.0 -0.407 43.3 161.9 -63.5 134.0 30.2 0.7 -8.7 14 15 P D > - 0 0 48 -2,-0.1 3,-1.9 52,-0.0 4,-0.4 -0.762 56.4 -76.3-140.1-171.5 30.4 -3.1 -8.5 15 16 P M G > S+ 0 0 21 49,-0.5 3,-1.0 1,-0.3 50,-0.1 0.764 122.4 66.2 -66.0 -22.9 32.3 -5.7 -6.4 16 17 P N G 3 S+ 0 0 146 1,-0.2 -1,-0.3 3,-0.0 -3,-0.1 0.624 97.9 54.7 -73.1 -11.2 35.4 -5.2 -8.5 17 18 P D G < S+ 0 0 9 -3,-1.9 2,-0.6 2,-0.1 -1,-0.2 0.593 91.4 90.3 -89.4 -12.9 35.7 -1.6 -7.0 18 19 P I S < S- 0 0 5 -3,-1.0 59,-0.2 -4,-0.4 2,-0.1 -0.758 70.3-143.9 -97.1 115.4 35.5 -3.0 -3.4 19 20 P I - 0 0 25 57,-2.5 2,-0.2 -2,-0.6 59,-0.1 -0.390 17.1-147.6 -76.8 155.3 38.9 -3.8 -1.8 20 21 P R > - 0 0 74 1,-0.2 3,-2.2 -2,-0.1 6,-0.2 -0.631 35.1 -54.1-120.2 172.1 39.2 -6.8 0.6 21 22 P E T 3 S+ 0 0 63 102,-2.1 -1,-0.2 1,-0.3 104,-0.0 -0.138 119.3 43.6 -43.3 135.7 41.1 -7.9 3.7 22 23 P G T 3 S+ 0 0 80 1,-0.3 -1,-0.3 -3,-0.1 5,-0.0 -0.005 82.1 113.4 109.3 -27.9 44.8 -7.6 3.1 23 24 P N X - 0 0 48 -3,-2.2 3,-2.0 1,-0.1 -1,-0.3 -0.713 64.9-143.7 -80.0 117.4 44.5 -4.2 1.5 24 25 P P G > S+ 0 0 93 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.714 91.4 76.4 -54.2 -25.8 46.2 -1.7 3.9 25 26 P T G > S+ 0 0 27 1,-0.3 3,-1.2 2,-0.2 146,-0.1 0.817 88.0 58.5 -60.4 -30.0 43.6 1.0 3.1 26 27 P L G < S+ 0 0 4 -3,-2.0 -1,-0.3 1,-0.3 144,-0.1 0.629 107.9 47.2 -73.3 -12.6 41.1 -0.8 5.3 27 28 P R G < S+ 0 0 122 -3,-2.0 2,-0.3 -4,-0.3 -1,-0.3 0.161 96.5 95.9-111.8 14.7 43.5 -0.4 8.2 28 29 P T S < S- 0 0 63 -3,-1.2 2,-0.7 140,-0.2 143,-0.4 -0.784 79.4-116.3-105.4 149.0 44.2 3.2 7.6 29 30 P V - 0 0 92 -2,-0.3 141,-0.2 141,-0.2 140,-0.1 -0.770 37.8-126.5 -84.8 117.7 42.5 6.2 9.2 30 31 P A - 0 0 5 139,-2.1 2,-0.2 -2,-0.7 51,-0.2 -0.264 20.9-112.0 -66.5 150.8 40.6 8.1 6.5 31 32 P E B -a 81 0A 151 49,-2.1 51,-2.0 1,-0.1 71,-0.1 -0.562 30.1-109.4 -85.4 141.9 41.2 11.8 6.0 32 33 P E - 0 0 131 -2,-0.2 2,-0.3 49,-0.2 -1,-0.1 -0.344 31.9-122.7 -63.1 146.7 38.5 14.4 6.7 33 34 P V - 0 0 6 49,-0.3 2,-0.3 8,-0.0 4,-0.1 -0.661 23.8-134.4 -85.1 150.9 37.0 16.1 3.7 34 35 P T - 0 0 106 -2,-0.3 4,-0.2 2,-0.1 68,-0.0 -0.727 30.5 -83.5-103.7 156.7 37.1 19.9 3.5 35 36 P F S S+ 0 0 72 -2,-0.3 2,-0.2 2,-0.1 111,-0.0 -0.914 105.0 44.7-112.7 142.8 34.3 22.2 2.6 36 37 P P S S- 0 0 120 0, 0.0 -2,-0.1 0, 0.0 2,-0.1 0.441 93.2-133.1 -73.0 154.4 33.2 23.2 0.1 37 38 P L - 0 0 18 108,-0.4 2,-0.1 -2,-0.2 -2,-0.1 -0.395 15.9-115.0 -70.7 150.2 33.3 19.7 -1.4 38 39 P S > - 0 0 53 -4,-0.2 4,-1.7 1,-0.1 3,-0.2 -0.429 28.8-109.7 -74.0 161.4 34.6 19.1 -4.9 39 40 P D H > S+ 0 0 127 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.880 121.2 55.8 -56.3 -39.7 32.2 17.8 -7.5 40 41 P Q H > S+ 0 0 70 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.871 104.0 52.0 -63.7 -36.5 34.0 14.5 -7.4 41 42 P E H > S+ 0 0 13 2,-0.2 4,-1.5 -3,-0.2 -1,-0.2 0.871 113.2 45.3 -68.9 -34.5 33.4 14.2 -3.6 42 43 P I H X S+ 0 0 39 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.935 113.6 48.0 -71.4 -46.6 29.7 14.8 -4.2 43 44 P I H X S+ 0 0 55 -4,-2.8 4,-2.8 1,-0.2 5,-0.2 0.906 108.1 57.4 -61.4 -41.0 29.4 12.5 -7.1 44 45 P L H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.926 105.4 49.1 -56.9 -47.3 31.2 9.8 -5.1 45 46 P G H X S+ 0 0 0 -4,-1.5 4,-2.1 1,-0.2 -1,-0.2 0.915 112.8 48.4 -59.5 -41.6 28.6 9.9 -2.4 46 47 P E H X S+ 0 0 86 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.894 110.4 50.7 -66.5 -38.6 25.9 9.6 -4.9 47 48 P K H X S+ 0 0 31 -4,-2.8 4,-2.1 2,-0.2 -34,-0.2 0.868 109.2 52.1 -64.4 -39.1 27.6 6.7 -6.6 48 49 P M H X S+ 0 0 0 -4,-2.5 4,-2.0 -5,-0.2 -2,-0.2 0.930 109.9 48.2 -64.0 -43.7 28.0 4.9 -3.3 49 50 P M H X S+ 0 0 9 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.896 109.4 53.1 -63.2 -41.2 24.3 5.4 -2.6 50 51 P Q H X S+ 0 0 87 -4,-2.2 4,-3.0 2,-0.2 -1,-0.2 0.893 106.1 53.9 -60.9 -39.3 23.5 4.0 -6.1 51 52 P F H X S+ 0 0 2 -4,-2.1 4,-3.1 2,-0.2 -2,-0.2 0.945 108.0 49.7 -58.6 -47.1 25.6 1.0 -5.3 52 53 P L H X S+ 0 0 0 -4,-2.0 4,-1.1 2,-0.2 17,-0.3 0.924 111.8 48.5 -59.0 -43.8 23.6 0.3 -2.2 53 54 P K H >< S+ 0 0 69 -4,-2.4 3,-0.7 1,-0.2 4,-0.4 0.940 113.6 46.7 -60.8 -48.2 20.3 0.7 -4.2 54 55 P H H >< S+ 0 0 30 -4,-3.0 3,-1.4 1,-0.2 7,-0.4 0.909 109.4 54.3 -58.6 -43.9 21.6 -1.7 -6.8 55 56 P S H 3< S+ 0 0 7 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.714 108.3 50.3 -66.1 -19.7 22.8 -4.2 -4.2 56 57 P Q T << S+ 0 0 57 -4,-1.1 -1,-0.3 -3,-0.7 -2,-0.2 0.433 91.8 90.3 -98.3 -2.0 19.4 -4.3 -2.7 57 58 P D <> - 0 0 64 -3,-1.4 4,-3.6 -4,-0.4 5,-0.4 -0.870 69.6-146.8-100.5 120.8 17.6 -4.9 -6.0 58 59 P P H > S+ 0 0 101 0, 0.0 4,-1.5 0, 0.0 5,-0.2 0.889 97.5 40.8 -52.6 -46.9 17.1 -8.6 -6.8 59 60 P V H > S+ 0 0 89 2,-0.2 4,-2.5 1,-0.2 5,-0.1 0.936 120.6 41.0 -72.2 -45.1 17.4 -8.1 -10.6 60 61 P M H > S+ 0 0 54 1,-0.2 4,-2.8 2,-0.2 6,-0.2 0.902 113.7 53.3 -71.8 -39.1 20.3 -5.6 -10.5 61 62 P A H X>S+ 0 0 17 -4,-3.6 5,-2.2 -7,-0.4 4,-0.7 0.872 112.8 44.9 -62.1 -36.7 22.2 -7.4 -7.8 62 63 P E H <5S+ 0 0 102 -4,-1.5 3,-0.4 -5,-0.4 -2,-0.2 0.931 115.2 47.5 -70.7 -45.1 22.0 -10.6 -9.8 63 64 P K H <5S+ 0 0 167 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.864 119.4 38.2 -63.2 -40.3 23.0 -8.8 -13.1 64 65 P M H <5S- 0 0 42 -4,-2.8 -49,-0.5 -5,-0.1 -1,-0.2 0.493 107.3-120.1 -93.5 -5.3 25.9 -6.9 -11.5 65 66 P G T <5 + 0 0 53 -4,-0.7 2,-0.3 -3,-0.4 -3,-0.2 0.879 54.3 167.7 69.7 40.5 27.1 -9.7 -9.3 66 67 P L < - 0 0 19 -5,-2.2 2,-0.4 -6,-0.2 -1,-0.2 -0.652 37.4-137.8 -96.0 140.4 26.6 -7.7 -6.1 67 68 P R - 0 0 94 -2,-0.3 -12,-0.1 1,-0.1 2,-0.1 -0.756 40.7-105.9 -80.5 140.0 26.6 -8.7 -2.4 68 69 P G + 0 0 57 -2,-0.4 2,-0.3 -12,-0.1 -12,-0.1 -0.355 45.7 172.4 -69.4 146.5 23.8 -6.9 -0.6 69 70 P G - 0 0 14 -17,-0.3 3,-0.1 -18,-0.1 -14,-0.1 -0.993 35.9-165.1-152.1 151.4 24.6 -4.0 1.7 70 71 P V S S+ 0 0 28 -2,-0.3 17,-2.9 1,-0.2 2,-0.3 0.350 85.3 32.9-114.1 -0.3 22.9 -1.3 3.8 71 72 P G E -B 86 0B 5 15,-0.2 2,-0.3 -19,-0.0 15,-0.2 -0.995 58.1-178.6-151.2 156.2 26.1 0.7 4.3 72 73 P L E -B 85 0B 0 13,-2.2 13,-2.9 -2,-0.3 2,-0.4 -0.982 11.0-153.9-154.1 143.5 29.3 1.5 2.5 73 74 P A E > -B 84 0B 0 -2,-0.3 3,-2.1 11,-0.2 4,-0.4 -0.956 26.7-121.6-123.5 141.8 32.4 3.6 3.3 74 75 P A G > >S+ 0 0 0 9,-2.7 3,-2.3 -2,-0.4 5,-1.8 0.813 108.5 64.4 -52.1 -35.9 34.8 5.3 0.9 75 76 P P G > 5S+ 0 0 0 0, 0.0 3,-1.8 0, 0.0 -1,-0.3 0.801 91.5 64.6 -61.9 -24.9 37.8 3.4 2.1 76 77 P Q G < 5S+ 0 0 2 -3,-2.1 -57,-2.5 1,-0.3 -2,-0.2 0.643 101.7 50.7 -67.5 -14.4 36.2 0.1 0.9 77 78 P L G < 5S- 0 0 1 -3,-2.3 -1,-0.3 -4,-0.4 -3,-0.1 0.125 127.9-103.3-104.2 15.5 36.6 1.7 -2.6 78 79 P D T < 5S+ 0 0 75 -3,-1.8 2,-0.6 1,-0.2 -76,-0.3 0.775 85.8 127.9 64.9 30.4 40.2 2.4 -1.9 79 80 P I < - 0 0 10 -5,-1.8 2,-2.1 -6,-0.1 -2,-0.2 -0.955 53.4-149.7-119.0 111.2 39.4 6.1 -1.3 80 81 P S + 0 0 46 -2,-0.6 -49,-2.1 -5,-0.1 2,-0.3 -0.391 54.2 118.9 -85.8 64.8 40.8 7.3 2.1 81 82 P K B S-a 31 0A 56 -2,-2.1 2,-2.1 -51,-0.2 -7,-0.2 -0.950 73.3-113.6-129.2 147.7 38.1 9.9 2.8 82 83 P R S S+ 0 0 32 -51,-2.0 20,-2.8 -2,-0.3 2,-0.4 -0.517 70.6 126.4 -84.0 74.8 35.6 10.1 5.6 83 84 P I E + C 0 101B 0 -2,-2.1 -9,-2.7 18,-0.2 2,-0.3 -0.998 31.7 177.0-134.0 126.1 32.5 9.6 3.5 84 85 P I E -BC 73 100B 0 16,-2.3 16,-2.8 -2,-0.4 2,-0.4 -0.934 16.4-152.3-128.8 155.1 29.9 7.0 4.2 85 86 P A E -BC 72 99B 0 -13,-2.9 -13,-2.2 -2,-0.3 2,-0.4 -0.989 12.6-172.6-123.9 135.1 26.6 6.0 2.6 86 87 P V E +BC 71 98B 0 12,-2.6 12,-2.4 -2,-0.4 2,-0.3 -0.996 11.1 169.1-131.2 136.8 23.8 4.4 4.6 87 88 P L E + C 0 97B 0 -17,-2.9 10,-0.2 -2,-0.4 -18,-0.1 -0.794 5.7 175.3-150.1 97.0 20.5 3.0 3.2 88 89 P V E - 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