==== 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 13-JUL-11 3SW8 . COMPND 2 MOLECULE: PEPTIDE DEFORMYLASE 3; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR N.CAMPOBASSO,K.J.SMITH . 194 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10181.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 124 63.9 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 17.0 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 . 2 1.0 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 . 18 9.3 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 18.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.5 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 0 104 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 160.1 42.9 7.3 -8.8 2 3 P A H > + 0 0 20 76,-0.3 4,-3.0 1,-0.2 5,-0.2 0.938 360.0 49.6 -57.3 -48.3 40.0 5.3 -7.4 3 4 P I H > S+ 0 0 23 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.884 111.0 48.6 -64.3 -36.5 37.9 8.4 -6.8 4 5 P E H 4 S+ 0 0 109 2,-0.2 4,-0.3 1,-0.2 -1,-0.2 0.921 115.4 44.9 -68.5 -42.1 38.4 9.7 -10.4 5 6 P R H >< S+ 0 0 97 -4,-2.3 3,-1.0 1,-0.2 -2,-0.2 0.929 114.6 47.6 -64.3 -47.1 37.5 6.4 -11.9 6 7 P I H 3< S+ 0 0 0 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.803 107.9 54.5 -69.3 -28.3 34.5 5.8 -9.7 7 8 P T T 3< S+ 0 0 11 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.383 73.9 121.9 -95.3 5.1 32.9 9.2 -10.2 8 9 P K S X S- 0 0 115 -3,-1.0 3,-1.8 -4,-0.3 -3,-0.0 -0.451 75.2-119.0 -59.2 136.7 32.9 9.1 -14.0 9 10 P A T 3 S+ 0 0 100 1,-0.3 -1,-0.1 -2,-0.1 -3,-0.0 0.875 112.6 49.5 -45.8 -42.4 29.3 9.6 -15.1 10 11 P A T 3 S+ 0 0 94 2,-0.0 -1,-0.3 0, 0.0 2,-0.3 0.653 87.1 109.7 -76.5 -15.9 29.3 6.2 -16.8 11 12 P H < - 0 0 42 -3,-1.8 2,-0.5 -6,-0.2 -5,-0.0 -0.439 46.3-167.6 -77.2 130.4 30.7 4.3 -13.8 12 13 P L - 0 0 98 -2,-0.3 2,-0.1 38,-0.0 -5,-0.1 -0.959 25.9-124.6-109.3 121.7 28.6 1.8 -11.9 13 14 P I + 0 0 5 -2,-0.5 2,-0.2 34,-0.2 64,-0.0 -0.441 42.7 160.6 -63.8 132.5 30.1 0.6 -8.6 14 15 P D > - 0 0 46 -2,-0.1 3,-2.1 52,-0.0 4,-0.4 -0.794 57.1 -75.9-139.5-171.6 30.3 -3.2 -8.4 15 16 P M G > S+ 0 0 23 49,-0.4 3,-0.9 1,-0.3 50,-0.1 0.729 122.0 67.4 -64.9 -20.8 32.3 -5.8 -6.4 16 17 P N G 3 S+ 0 0 146 1,-0.2 -1,-0.3 3,-0.0 -3,-0.1 0.657 97.5 54.5 -74.2 -12.4 35.4 -5.2 -8.5 17 18 P D G < S+ 0 0 9 -3,-2.1 2,-0.6 2,-0.1 -1,-0.2 0.603 90.6 91.7 -88.4 -13.9 35.6 -1.7 -6.9 18 19 P I < - 0 0 8 -3,-0.9 59,-0.2 -4,-0.4 2,-0.1 -0.742 68.3-144.9 -95.7 117.2 35.5 -3.1 -3.3 19 20 P I - 0 0 22 57,-2.5 2,-0.2 -2,-0.6 3,-0.1 -0.384 17.1-144.9 -77.0 157.9 38.8 -3.9 -1.7 20 21 P R > - 0 0 75 1,-0.2 3,-2.2 -2,-0.1 6,-0.2 -0.686 33.8 -57.4-123.2 170.7 39.2 -6.8 0.7 21 22 P E T 3 S+ 0 0 63 103,-2.2 -1,-0.2 1,-0.3 105,-0.1 -0.122 118.6 43.0 -45.5 140.2 41.0 -7.9 3.9 22 23 P G T 3 S+ 0 0 79 1,-0.4 -1,-0.3 -3,-0.1 5,-0.0 -0.061 82.4 112.8 106.8 -30.8 44.8 -7.5 3.5 23 24 P N X - 0 0 51 -3,-2.2 3,-1.6 1,-0.1 -1,-0.4 -0.671 65.9-143.5 -75.0 119.9 44.5 -4.2 1.7 24 25 P P G > S+ 0 0 91 0, 0.0 3,-1.5 0, 0.0 4,-0.2 0.683 90.9 77.1 -62.4 -19.5 46.1 -1.7 4.2 25 26 P T G > S+ 0 0 27 1,-0.3 3,-1.3 2,-0.2 147,-0.1 0.858 89.4 57.1 -59.8 -35.2 43.5 1.0 3.2 26 27 P L G < S+ 0 0 4 -3,-1.6 -1,-0.3 1,-0.3 145,-0.1 0.656 108.6 46.9 -68.0 -17.3 40.9 -0.8 5.4 27 28 P R G < S+ 0 0 117 -3,-1.5 2,-0.3 -4,-0.3 -1,-0.3 0.252 95.9 95.3-108.2 10.1 43.3 -0.5 8.4 28 29 P T S < S- 0 0 65 -3,-1.3 2,-0.6 -4,-0.2 144,-0.3 -0.727 80.7-114.5 -99.7 150.0 44.1 3.1 7.8 29 30 P V - 0 0 93 -2,-0.3 142,-0.2 142,-0.2 141,-0.1 -0.761 39.9-124.4 -83.4 118.8 42.3 6.1 9.5 30 31 P A - 0 0 5 140,-2.2 2,-0.3 -2,-0.6 51,-0.2 -0.246 20.3-110.4 -68.0 150.5 40.5 8.0 6.8 31 32 P E B -a 81 0A 145 49,-2.1 51,-2.1 1,-0.1 72,-0.1 -0.593 30.4-112.4 -82.0 135.0 41.0 11.7 6.1 32 33 P E - 0 0 135 -2,-0.3 2,-0.2 49,-0.2 -1,-0.1 -0.299 31.0-122.6 -55.4 143.4 38.3 14.3 6.9 33 34 P V - 0 0 5 49,-0.3 2,-0.3 8,-0.0 4,-0.1 -0.626 23.8-133.8 -83.8 152.8 36.8 16.0 3.9 34 35 P T - 0 0 105 -2,-0.2 4,-0.2 2,-0.2 69,-0.0 -0.758 30.4 -82.7-104.5 157.5 36.9 19.8 3.8 35 36 P F S S+ 0 0 74 -2,-0.3 2,-0.2 2,-0.1 112,-0.0 -0.909 105.6 44.2-114.0 140.1 34.1 22.2 2.9 36 37 P P S S- 0 0 123 0, 0.0 -2,-0.2 0, 0.0 2,-0.1 0.442 93.6-132.5 -72.9 157.1 33.0 23.1 0.4 37 38 P L - 0 0 19 109,-0.4 2,-0.1 -2,-0.2 -2,-0.1 -0.411 16.9-114.4 -71.7 152.2 33.0 19.6 -1.1 38 39 P S > - 0 0 52 -4,-0.2 4,-1.8 1,-0.1 3,-0.2 -0.448 27.5-111.2 -75.4 159.4 34.4 19.0 -4.5 39 40 P D H > S+ 0 0 128 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.906 120.7 56.2 -55.5 -40.9 32.0 17.8 -7.2 40 41 P Q H > S+ 0 0 70 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.876 104.1 50.9 -61.2 -38.7 33.8 14.5 -7.1 41 42 P E H > S+ 0 0 13 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.858 112.8 46.8 -69.4 -34.7 33.2 14.0 -3.4 42 43 P I H X S+ 0 0 40 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.926 113.2 47.7 -69.3 -47.5 29.5 14.7 -3.9 43 44 P I H X S+ 0 0 56 -4,-2.9 4,-2.9 1,-0.2 5,-0.2 0.916 107.8 57.2 -60.4 -42.2 29.3 12.4 -6.8 44 45 P L H X S+ 0 0 0 -4,-2.8 4,-2.7 2,-0.2 -1,-0.2 0.921 106.0 48.7 -54.2 -48.6 31.1 9.7 -4.9 45 46 P G H X S+ 0 0 0 -4,-1.6 4,-2.3 1,-0.2 -1,-0.2 0.922 112.9 48.8 -58.6 -42.6 28.5 9.8 -2.1 46 47 P E H X S+ 0 0 91 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.904 110.7 49.7 -63.9 -41.8 25.8 9.5 -4.7 47 48 P K H X S+ 0 0 31 -4,-2.9 4,-2.3 2,-0.2 -34,-0.2 0.897 110.1 52.1 -63.2 -42.3 27.5 6.6 -6.4 48 49 P M H X S+ 0 0 0 -4,-2.7 4,-1.9 -5,-0.2 -2,-0.2 0.924 111.1 46.0 -59.9 -47.4 27.9 4.8 -3.1 49 50 P M H X S+ 0 0 9 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.907 110.5 53.6 -62.9 -43.2 24.2 5.2 -2.3 50 51 P Q H X S+ 0 0 84 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.900 106.8 53.4 -56.1 -41.8 23.3 4.0 -5.9 51 52 P F H X S+ 0 0 2 -4,-2.3 4,-2.9 2,-0.2 -1,-0.2 0.919 106.9 50.3 -58.4 -46.0 25.4 0.9 -5.2 52 53 P L H X S+ 0 0 0 -4,-1.9 4,-1.2 1,-0.2 17,-0.3 0.932 111.3 49.0 -61.8 -43.8 23.5 0.1 -2.0 53 54 P K H < S+ 0 0 70 -4,-2.4 3,-0.4 1,-0.2 4,-0.4 0.917 112.2 48.1 -61.0 -43.1 20.2 0.5 -3.9 54 55 P H H >< S+ 0 0 29 -4,-2.7 3,-1.3 1,-0.2 7,-0.4 0.914 109.7 53.5 -60.4 -43.1 21.5 -1.8 -6.7 55 56 P S H 3< S+ 0 0 7 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.723 108.5 49.7 -66.0 -23.3 22.7 -4.3 -4.1 56 57 P Q T 3< S+ 0 0 58 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.413 91.8 91.9 -97.3 0.1 19.3 -4.4 -2.5 57 58 P D <> - 0 0 64 -3,-1.3 4,-3.2 -4,-0.4 5,-0.4 -0.869 69.8-144.7-100.7 121.0 17.4 -5.0 -5.8 58 59 P P H > S+ 0 0 104 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.903 97.7 38.9 -45.5 -56.4 16.8 -8.6 -6.7 59 60 P V H > S+ 0 0 103 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.928 120.2 42.8 -67.7 -47.3 17.2 -8.1 -10.5 60 61 P M H > S+ 0 0 57 1,-0.2 4,-2.6 2,-0.2 6,-0.2 0.899 112.9 52.6 -68.5 -41.0 20.1 -5.6 -10.5 61 62 P A H X>S+ 0 0 16 -4,-3.2 5,-2.5 -7,-0.4 4,-0.9 0.895 111.6 47.7 -59.8 -39.7 22.0 -7.4 -7.8 62 63 P E H ><5S+ 0 0 149 -4,-1.7 3,-0.7 -5,-0.4 -2,-0.2 0.967 114.1 45.8 -64.8 -52.5 21.8 -10.6 -9.8 63 64 P K H 3<5S+ 0 0 168 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.846 118.1 41.7 -59.9 -39.2 22.9 -8.9 -13.1 64 65 P M H 3<5S- 0 0 39 -4,-2.6 -49,-0.4 -5,-0.2 -1,-0.2 0.528 107.9-118.2 -91.7 -5.5 25.8 -7.1 -11.5 65 66 P G T <<5 + 0 0 54 -4,-0.9 2,-0.3 -3,-0.7 -3,-0.2 0.878 56.9 167.4 71.5 38.6 27.0 -9.9 -9.3 66 67 P L < - 0 0 19 -5,-2.5 2,-0.4 -6,-0.2 -1,-0.2 -0.657 36.5-143.9 -94.2 138.9 26.4 -7.9 -6.2 67 68 P R - 0 0 102 -2,-0.3 -12,-0.1 1,-0.1 -11,-0.1 -0.802 39.9-104.0 -86.5 141.2 26.3 -9.0 -2.5 68 69 P G - 0 0 54 -2,-0.4 2,-0.3 -12,-0.1 -12,-0.1 -0.334 43.1-179.0 -66.6 145.1 23.6 -7.1 -0.6 69 70 P G - 0 0 12 -17,-0.3 3,-0.1 -18,-0.1 -14,-0.1 -0.993 31.5-165.4-143.4 151.0 24.6 -4.2 1.7 70 71 P V S S+ 0 0 58 -2,-0.3 17,-2.9 1,-0.2 2,-0.3 0.336 84.3 20.6-112.0 2.1 22.9 -1.8 4.1 71 72 P G E -B 86 0B 7 15,-0.2 2,-0.3 -19,-0.0 15,-0.2 -0.978 58.5-170.6-160.6 160.7 26.0 0.4 4.4 72 73 P L E -B 85 0B 0 13,-2.2 13,-2.9 -2,-0.3 2,-0.4 -0.969 8.6-154.7-155.3 140.7 29.3 1.3 2.6 73 74 P A E > -B 84 0B 0 -2,-0.3 3,-2.0 11,-0.2 4,-0.3 -0.936 27.4-120.8-118.5 145.9 32.3 3.4 3.5 74 75 P A G > >S+ 0 0 0 9,-2.7 3,-2.6 -2,-0.4 5,-2.0 0.834 108.9 66.1 -55.4 -35.0 34.7 5.1 1.1 75 76 P P G > 5S+ 0 0 0 0, 0.0 3,-1.7 0, 0.0 -1,-0.3 0.816 91.0 65.1 -61.3 -21.6 37.7 3.2 2.4 76 77 P Q G < 5S+ 0 0 3 -3,-2.0 -57,-2.5 1,-0.3 -2,-0.2 0.656 101.6 49.5 -67.3 -17.5 36.1 0.1 1.0 77 78 P L G < 5S- 0 0 1 -3,-2.6 -1,-0.3 -4,-0.3 -71,-0.1 0.148 127.4-102.5-103.7 14.8 36.5 1.6 -2.5 78 79 P D T < 5S+ 0 0 76 -3,-1.7 2,-0.6 1,-0.2 -76,-0.3 0.765 86.2 128.7 66.3 29.2 40.2 2.4 -1.7 79 80 P I < - 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