==== 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 30-APR-02 1LM4 . COMPND 2 MOLECULE: PEPTIDE DEFORMYLASE PDF1; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR A.KREUSCH,G.SPRAGGON,C.C.LEE,H.KLOCK,D.MCMULLAN,K.NG,T.SHIN, . 374 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18199.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 242 64.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 2.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 68 18.2 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 . 4 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 31 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 47 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 68 18.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 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 0 0 2 0 0 0 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 2 2 3 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 2 0 0 0 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 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 -10 A G 0 0 0 0, 0.0 119,-2.1 0, 0.0 68,-0.2 0.000 360.0 360.0 360.0 60.3 7.9 67.2 0.0 2 -9 A S - 0 0 7 117,-0.2 65,-2.6 157,-0.2 66,-0.9 -0.305 360.0-124.7 -56.5 132.0 4.2 68.0 -0.2 3 -8 A D B -A 66 0A 31 115,-0.4 2,-0.5 63,-0.2 63,-0.3 -0.349 21.5-107.1 -77.5 158.9 2.4 65.2 -2.1 4 -7 A K + 0 0 69 61,-2.1 61,-0.1 1,-0.1 -1,-0.1 -0.775 44.2 164.6 -83.7 126.8 0.4 65.9 -5.2 5 -6 A I 0 0 76 -2,-0.5 -1,-0.1 1,-0.1 -2,-0.0 0.374 360.0 360.0-124.8 3.7 -3.3 65.6 -4.4 6 -5 A H 0 0 159 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.188 360.0 360.0-114.6 360.0 -5.2 67.2 -7.2 7 ! 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 8 0 A H 0 0 172 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 124.2 21.9 63.7 -12.0 9 1 A M - 0 0 72 1,-0.1 2,-0.1 38,-0.0 36,-0.1 -0.642 360.0-123.9 -74.0 121.7 18.2 63.1 -12.3 10 2 A L - 0 0 17 -2,-0.5 2,-0.2 34,-0.3 -1,-0.1 -0.438 31.1-172.2 -70.1 141.1 17.0 62.7 -8.7 11 3 A T >> - 0 0 49 -2,-0.1 3,-2.0 52,-0.0 4,-0.6 -0.736 42.2 -86.9-124.7 174.5 15.1 59.5 -7.9 12 4 A M G >4 S+ 0 0 25 49,-0.4 3,-1.3 1,-0.3 50,-0.1 0.848 123.7 58.0 -57.4 -33.1 13.2 58.4 -4.8 13 5 A K G 34 S+ 0 0 194 1,-0.3 -1,-0.3 3,-0.0 4,-0.1 0.715 97.0 63.2 -70.1 -16.0 16.3 57.0 -3.1 14 6 A D G <4 S+ 0 0 53 -3,-2.0 2,-0.8 2,-0.1 -1,-0.3 0.642 88.1 82.5 -76.3 -16.4 17.9 60.4 -3.3 15 7 A I S << S- 0 0 2 -3,-1.3 59,-0.2 -4,-0.6 58,-0.1 -0.823 85.9-133.4 -91.9 111.9 15.1 61.7 -1.1 16 8 A I - 0 0 21 57,-2.3 2,-0.2 -2,-0.8 -2,-0.1 -0.274 19.9-122.4 -65.6 151.3 16.0 60.9 2.5 17 9 A R > - 0 0 73 1,-0.1 3,-2.5 -4,-0.1 105,-0.2 -0.633 33.3 -80.4-100.7 153.0 13.5 59.3 4.8 18 10 A D T 3 S+ 0 0 60 103,-3.0 -1,-0.1 1,-0.3 105,-0.1 -0.214 118.0 47.0 -49.8 135.6 12.1 60.4 8.1 19 11 A G T 3 S+ 0 0 68 1,-0.4 -1,-0.3 -3,-0.1 5,-0.1 -0.060 79.5 122.7 113.8 -24.7 14.5 59.4 10.7 20 12 A H X - 0 0 64 -3,-2.5 3,-1.4 1,-0.1 -1,-0.4 -0.518 66.0-132.4 -70.0 131.7 17.5 60.9 8.8 21 13 A P G >> S+ 0 0 89 0, 0.0 3,-1.9 0, 0.0 4,-0.5 0.825 100.2 66.7 -54.1 -34.3 19.2 63.5 11.0 22 14 A T G >4 S+ 0 0 15 1,-0.3 3,-1.0 2,-0.2 147,-0.1 0.840 92.2 61.6 -61.6 -28.4 19.4 66.1 8.2 23 15 A L G <4 S+ 0 0 1 -3,-1.4 -1,-0.3 1,-0.2 4,-0.1 0.672 105.8 47.6 -69.8 -16.6 15.6 66.4 8.2 24 16 A R G <4 S+ 0 0 116 -3,-1.9 -1,-0.2 -4,-0.4 -2,-0.2 0.445 92.8 96.0-103.6 -0.4 15.7 67.6 11.8 25 17 A Q S << S- 0 0 98 -3,-1.0 2,-0.6 -4,-0.5 144,-0.2 -0.480 80.7-112.6 -87.0 157.4 18.5 70.2 11.4 26 18 A K - 0 0 159 142,-0.2 142,-0.2 -2,-0.2 141,-0.1 -0.835 41.3-127.1 -88.3 120.2 18.0 73.9 10.8 27 19 A A - 0 0 6 140,-2.7 51,-0.3 -2,-0.6 2,-0.3 -0.348 23.8 -99.7 -71.8 152.8 19.2 74.6 7.3 28 20 A A B -b 78 0B 49 49,-2.2 51,-2.7 1,-0.1 72,-0.2 -0.495 26.1-121.5 -75.3 134.0 21.8 77.3 6.5 29 21 A E - 0 0 121 -2,-0.3 2,-0.3 49,-0.2 -1,-0.1 -0.441 35.5-134.2 -65.8 139.9 20.9 80.7 5.1 30 22 A L - 0 0 16 49,-0.3 2,-0.3 -2,-0.1 4,-0.1 -0.737 2.9-132.2-100.6 149.6 22.7 81.1 1.8 31 23 A E - 0 0 174 -2,-0.3 69,-0.0 2,-0.1 114,-0.0 -0.693 42.6 -93.2 -91.2 146.7 24.6 84.1 0.6 32 24 A L S S+ 0 0 55 -2,-0.3 2,-0.1 2,-0.1 112,-0.1 -0.891 100.1 57.1-104.2 147.2 23.8 85.2 -2.9 33 25 A P S S- 0 0 111 0, 0.0 -2,-0.1 0, 0.0 111,-0.1 0.447 88.1-131.5 -73.1 154.4 24.9 84.6 -5.5 34 26 A L - 0 0 12 109,-0.4 -2,-0.1 -2,-0.1 2,-0.1 -0.293 20.8-108.0 -66.9 154.1 24.4 80.9 -5.3 35 27 A T > - 0 0 68 1,-0.1 4,-2.4 -3,-0.0 5,-0.2 -0.371 32.4-107.8 -74.5 165.0 27.2 78.6 -6.2 36 28 A K H > S+ 0 0 92 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.920 122.7 53.6 -60.5 -41.7 26.9 76.7 -9.5 37 29 A E H > S+ 0 0 125 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.898 107.4 50.6 -60.3 -40.3 26.2 73.5 -7.4 38 30 A E H > S+ 0 0 15 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.891 110.2 49.4 -65.6 -40.7 23.4 75.3 -5.5 39 31 A K H X S+ 0 0 14 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.938 111.6 48.5 -63.5 -42.8 21.8 76.4 -8.8 40 32 A E H X S+ 0 0 102 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.876 110.1 54.1 -64.6 -32.3 22.0 72.9 -10.2 41 33 A T H X S+ 0 0 17 -4,-2.3 4,-2.5 -5,-0.2 -2,-0.2 0.953 110.1 44.4 -64.5 -49.5 20.6 71.6 -6.9 42 34 A L H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.910 114.1 50.3 -62.1 -44.7 17.5 73.9 -7.1 43 35 A I H X S+ 0 0 77 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.915 112.0 47.6 -61.9 -40.0 17.0 73.1 -10.8 44 36 A A H X S+ 0 0 25 -4,-2.6 4,-2.3 2,-0.2 -34,-0.3 0.851 108.9 54.3 -70.3 -34.9 17.2 69.4 -10.1 45 37 A M H X S+ 0 0 0 -4,-2.5 4,-1.7 2,-0.2 -1,-0.2 0.944 112.4 43.8 -62.6 -48.6 14.8 69.7 -7.2 46 38 A R H X S+ 0 0 61 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.916 111.6 54.0 -61.3 -38.2 12.3 71.4 -9.5 47 39 A E H X S+ 0 0 80 -4,-2.5 4,-3.2 1,-0.2 5,-0.2 0.888 103.8 56.2 -68.1 -31.3 13.0 68.8 -12.3 48 40 A F H X S+ 0 0 1 -4,-2.3 4,-3.2 2,-0.2 -1,-0.2 0.933 107.5 48.2 -63.3 -43.7 12.2 66.1 -9.8 49 41 A L H X S+ 0 0 0 -4,-1.7 4,-1.3 2,-0.2 17,-0.3 0.938 112.4 49.6 -62.5 -41.4 8.8 67.7 -9.2 50 42 A V H >X S+ 0 0 43 -4,-2.4 4,-0.9 1,-0.2 3,-0.5 0.951 114.7 44.6 -58.5 -47.4 8.3 68.0 -13.0 51 43 A N H >< S+ 0 0 29 -4,-3.2 3,-0.8 1,-0.2 7,-0.4 0.900 111.0 52.9 -66.2 -40.6 9.2 64.3 -13.5 52 44 A S H 3< S+ 0 0 3 -4,-3.2 -1,-0.2 1,-0.2 -2,-0.2 0.732 108.8 50.9 -69.1 -20.5 7.1 63.2 -10.6 53 45 A Q H << S+ 0 0 36 -4,-1.3 2,-0.6 -3,-0.5 -1,-0.2 0.585 88.6 90.9 -91.4 -14.9 4.1 64.9 -12.0 54 46 A D S S+ 0 0 164 -2,-0.6 4,-2.0 1,-0.2 5,-0.2 0.904 94.5 42.0 -53.9 -46.4 2.4 60.2 -15.5 56 48 A E H > S+ 0 0 101 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.923 116.9 44.6 -71.1 -41.4 4.8 58.3 -17.7 57 49 A I H > S+ 0 0 36 2,-0.2 4,-2.4 1,-0.2 6,-0.3 0.938 113.5 51.5 -67.3 -41.7 8.0 59.4 -16.2 58 50 A A H X>S+ 0 0 14 -4,-3.1 5,-2.1 -7,-0.4 4,-0.6 0.920 113.9 44.0 -60.7 -40.0 6.8 58.9 -12.7 59 51 A K H ><5S+ 0 0 162 -4,-2.0 3,-0.7 -5,-0.3 -1,-0.2 0.920 112.7 52.5 -71.4 -40.7 5.6 55.4 -13.6 60 52 A R H 3<5S+ 0 0 143 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.848 121.4 30.1 -64.1 -35.3 8.8 54.6 -15.4 61 53 A Y H 3<5S- 0 0 116 -4,-2.4 -49,-0.4 -5,-0.2 -1,-0.2 0.272 108.8-113.4-111.0 11.9 11.1 55.6 -12.6 62 54 A G T <<5 + 0 0 55 -3,-0.7 2,-0.3 -4,-0.6 -3,-0.2 0.822 55.4 167.2 64.9 33.5 8.9 54.8 -9.6 63 55 A L < - 0 0 16 -5,-2.1 2,-0.5 -6,-0.3 -1,-0.2 -0.574 34.6-136.0 -86.8 143.8 8.4 58.4 -8.5 64 56 A R - 0 0 63 -2,-0.3 2,-0.2 56,-0.1 -12,-0.1 -0.828 35.3-109.3 -91.4 133.8 5.9 59.5 -6.0 65 57 A S + 0 0 36 -2,-0.5 -61,-2.1 -61,-0.1 2,-0.3 -0.431 46.3 171.4 -71.7 129.4 4.2 62.7 -7.2 66 58 A G B -A 3 0A 0 -63,-0.3 -63,-0.2 -17,-0.3 3,-0.1 -0.924 33.8-162.7-135.3 158.8 5.0 65.8 -5.3 67 59 A V S S+ 0 0 2 -65,-2.6 17,-2.8 -2,-0.3 2,-0.3 0.348 80.1 34.3-120.5 -0.6 4.5 69.6 -5.6 68 60 A G E +C 83 0C 0 -66,-0.9 2,-0.3 15,-0.2 15,-0.2 -0.992 55.6 179.2-150.5 153.1 7.2 70.7 -3.2 69 61 A L E -C 82 0C 0 13,-2.4 13,-2.8 -2,-0.3 2,-0.4 -0.969 12.4-153.6-153.7 139.1 10.7 69.7 -2.2 70 62 A A E > -C 81 0C 0 -2,-0.3 3,-2.1 11,-0.2 4,-0.3 -0.917 27.9-119.3-114.5 144.2 13.2 71.3 0.3 71 63 A A G > >S+ 0 0 0 9,-2.8 3,-2.3 -2,-0.4 5,-2.1 0.821 110.0 65.0 -52.2 -36.7 16.9 70.8 -0.0 72 64 A P G > 5S+ 0 0 0 0, 0.0 3,-1.9 0, 0.0 -1,-0.3 0.834 92.6 67.0 -56.8 -29.7 17.3 69.1 3.4 73 65 A Q G < 5S+ 0 0 0 -3,-2.1 -57,-2.3 1,-0.3 -2,-0.2 0.656 102.4 44.2 -67.2 -15.0 15.2 66.3 1.8 74 66 A I G < 5S- 0 0 22 -3,-2.3 -1,-0.3 -4,-0.3 -3,-0.1 -0.013 130.2 -97.8-111.8 26.6 18.0 65.5 -0.6 75 67 A N T < 5S+ 0 0 80 -3,-1.9 2,-0.6 1,-0.2 -2,-0.1 0.782 86.8 126.5 65.3 34.3 20.5 65.8 2.3 76 68 A I < - 0 0 44 -5,-2.1 2,-2.1 -6,-0.1 -2,-0.2 -0.959 50.9-152.0-121.4 110.3 21.6 69.3 1.6 77 69 A S + 0 0 34 -2,-0.6 -49,-2.2 -5,-0.1 2,-0.3 -0.415 54.6 116.2 -85.5 68.2 21.1 71.5 4.7 78 70 A K B S-b 28 0B 48 -2,-2.1 2,-2.1 -51,-0.3 -7,-0.3 -0.961 75.9-106.8-136.0 151.0 20.6 74.7 2.9 79 71 A R S S+ 0 0 24 -51,-2.7 21,-3.1 -2,-0.3 2,-0.4 -0.463 73.0 120.0 -82.3 77.0 17.6 77.0 2.8 80 72 A M E + D 0 99C 0 -2,-2.1 -9,-2.8 19,-0.2 2,-0.3 -0.998 33.1 176.1-138.6 140.2 16.3 76.3 -0.8 81 73 A I E -CD 70 98C 0 17,-2.4 17,-2.6 -2,-0.4 2,-0.4 -0.961 17.6-150.5-139.6 156.1 13.0 75.0 -1.9 82 74 A A E -CD 69 97C 0 -13,-2.8 -13,-2.4 -2,-0.3 2,-0.4 -1.000 11.4-172.4-125.9 135.2 11.2 74.3 -5.1 83 75 A V E +CD 68 96C 1 13,-2.7 13,-2.6 -2,-0.4 2,-0.3 -0.993 8.0 172.9-125.4 131.0 7.4 74.5 -5.4 84 76 A L E + D 0 95C 15 -17,-2.8 11,-0.2 -2,-0.4 -2,-0.0 -0.822 4.2 167.3-140.5 91.6 5.7 73.3 -8.5 85 77 A I E - D 0 94C 12 9,-2.7 9,-2.6 -2,-0.3 3,-0.1 -0.939 33.1-134.2-105.2 112.1 1.9 73.3 -8.3 86 78 A P - 0 0 43 0, 0.0 6,-0.1 0, 0.0 -2,-0.0 -0.171 40.5 -64.9 -67.2 163.6 0.6 72.9 -11.8 87 79 A D - 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