==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ANTIBIOTIC 29-SEP-04 1XKM . COMPND 2 MOLECULE: DISTINCTIN CHAIN A; . SOURCE 2 SYNTHETIC: YES; . AUTHOR P.AMODEO,D.RAIMONDO,G.ANDREOTTI,A.MOTTA,A.SCALONI . 94 4 2 0 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6817.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 71 75.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 0 0.0 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 . 4 4.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 10 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 56 59.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.1 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 1 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 E > 0 0 109 0, 0.0 3,-0.6 0, 0.0 51,-0.0 0.000 360.0 360.0 360.0 124.7 1.5 15.6 8.7 2 2 A N T 3 + 0 0 102 1,-0.2 2,-0.4 72,-0.0 73,-0.3 0.924 360.0 27.6 -62.0 -51.1 -2.1 16.7 9.6 3 3 A R T 3 S+ 0 0 58 72,-0.1 2,-0.3 74,-0.0 -1,-0.2 -0.590 83.3 175.9-117.2 65.3 -3.9 13.4 8.5 4 4 A E < + 0 0 37 -3,-0.6 78,-0.2 -2,-0.4 77,-0.1 -0.563 60.4 13.1 -79.8 133.6 -1.1 10.8 8.9 5 5 A V S S- 0 0 6 -2,-0.3 -1,-0.1 76,-0.1 76,-0.1 0.964 89.2-138.3 66.2 90.9 -2.0 7.1 8.3 6 6 A P >> - 0 0 25 0, 0.0 3,-2.2 0, 0.0 4,-0.8 -0.291 23.5 -99.7 -82.8 164.1 -5.4 7.3 6.5 7 7 A P H 3> S+ 0 0 93 0, 0.0 4,-2.7 0, 0.0 3,-0.4 0.835 118.9 73.7 -43.0 -38.7 -8.6 5.1 6.9 8 8 A G H 3> S+ 0 0 26 1,-0.2 4,-2.9 2,-0.2 5,-0.1 0.846 92.2 53.8 -43.9 -42.5 -7.3 3.3 3.8 9 9 A F H <> S+ 0 0 3 -3,-2.2 4,-3.1 2,-0.2 -1,-0.2 0.929 109.3 47.2 -60.8 -44.9 -4.7 1.7 6.0 10 10 A T H X S+ 0 0 76 -4,-0.8 4,-3.0 -3,-0.4 -2,-0.2 0.931 113.2 48.4 -62.9 -45.3 -7.4 0.4 8.4 11 11 A A H X S+ 0 0 33 -4,-2.7 4,-2.8 2,-0.2 5,-0.2 0.923 112.9 48.6 -60.0 -45.3 -9.5 -0.9 5.4 12 12 A L H X S+ 0 0 0 -4,-2.9 4,-3.1 -5,-0.2 -2,-0.2 0.980 113.3 46.5 -54.6 -59.4 -6.3 -2.6 4.1 13 13 A I H X S+ 0 0 12 -4,-3.1 4,-3.1 2,-0.2 5,-0.2 0.905 113.4 49.7 -50.5 -49.4 -5.5 -4.1 7.5 14 14 A K H X S+ 0 0 144 -4,-3.0 4,-2.9 2,-0.2 -1,-0.2 0.954 114.2 43.6 -55.6 -54.4 -9.2 -5.3 7.9 15 15 A T H X S+ 0 0 20 -4,-2.8 4,-3.1 2,-0.2 -2,-0.2 0.882 114.1 52.0 -62.1 -37.3 -9.3 -6.9 4.4 16 16 A L H X S+ 0 0 19 -4,-3.1 4,-2.9 -5,-0.2 5,-0.2 0.972 112.1 45.0 -58.5 -56.3 -5.8 -8.4 5.1 17 17 A R H X S+ 0 0 124 -4,-3.1 4,-2.1 2,-0.2 -2,-0.2 0.915 114.8 49.3 -55.8 -45.7 -7.0 -9.9 8.4 18 18 A K H >< S+ 0 0 116 -4,-2.9 3,-0.5 -5,-0.2 -2,-0.2 0.978 112.3 46.8 -55.4 -58.5 -10.2 -11.1 6.6 19 19 A a H 3< S+ 0 0 35 -4,-3.1 -2,-0.2 1,-0.3 -1,-0.2 0.873 116.5 45.2 -49.8 -45.9 -8.3 -12.7 3.7 20 20 A K H 3< S- 0 0 84 -4,-2.9 2,-2.5 -5,-0.2 -1,-0.3 0.791 86.6-167.4 -65.2 -34.8 -5.9 -14.3 6.3 21 21 A I << 0 0 119 -4,-2.1 -1,-0.2 -3,-0.5 -2,-0.1 -0.339 360.0 360.0 71.5 -56.9 -8.9 -15.4 8.5 22 22 A I 0 0 187 -2,-2.5 -2,-0.1 -3,-0.1 -1,-0.1 -0.473 360.0 360.0 -61.2 360.0 -6.5 -16.3 11.3 23 !* 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 24 1 B N > 0 0 144 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 129.5 9.6 13.7 -6.2 25 2 B L H > + 0 0 99 2,-0.2 4,-2.4 1,-0.2 26,-0.2 0.912 360.0 38.7 -55.9 -58.1 7.2 14.4 -3.2 26 3 B V H > S+ 0 0 86 2,-0.2 4,-3.0 1,-0.2 5,-0.3 0.912 115.4 54.0 -64.7 -41.4 3.8 14.1 -5.0 27 4 B S H > S+ 0 0 62 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.950 109.9 48.7 -53.9 -51.4 5.1 11.2 -7.2 28 5 B G H X S+ 0 0 21 -4,-3.0 4,-3.0 2,-0.2 -2,-0.2 0.931 113.0 48.2 -50.2 -51.6 6.0 9.4 -3.9 29 6 B L H X S+ 0 0 59 -4,-2.4 4,-2.9 2,-0.2 -2,-0.2 0.956 114.7 42.3 -59.6 -56.2 2.6 10.2 -2.4 30 7 B I H X S+ 0 0 90 -4,-3.0 4,-3.0 2,-0.2 -1,-0.2 0.895 116.4 49.9 -62.1 -38.0 0.5 9.0 -5.4 31 8 B E H X S+ 0 0 103 -4,-2.8 4,-3.0 -5,-0.3 -2,-0.2 0.947 111.6 47.5 -64.7 -47.3 2.7 5.9 -5.9 32 9 B A H X S+ 0 0 11 -4,-3.0 4,-2.9 -5,-0.2 -2,-0.2 0.933 114.3 48.4 -55.5 -47.1 2.4 5.1 -2.1 33 10 B R H X S+ 0 0 124 -4,-2.9 4,-3.3 -5,-0.2 5,-0.2 0.942 111.8 48.4 -56.8 -52.5 -1.4 5.6 -2.5 34 11 B K H X S+ 0 0 104 -4,-3.0 4,-3.2 2,-0.2 5,-0.2 0.936 113.4 47.9 -53.5 -51.4 -1.5 3.4 -5.7 35 12 B Y H X S+ 0 0 54 -4,-3.0 4,-2.6 2,-0.2 -2,-0.2 0.956 115.4 44.2 -53.2 -56.8 0.5 0.6 -3.9 36 13 B L H X S+ 0 0 13 -4,-2.9 4,-3.0 2,-0.2 -2,-0.2 0.953 116.3 47.1 -52.1 -56.7 -1.7 0.8 -0.8 37 14 B E H X S+ 0 0 47 -4,-3.3 4,-3.1 1,-0.2 -2,-0.2 0.912 112.2 49.5 -53.9 -49.6 -4.9 0.9 -2.8 38 15 B Q H X S+ 0 0 92 -4,-3.2 4,-2.6 -5,-0.2 -1,-0.2 0.922 112.9 46.9 -60.4 -46.9 -3.8 -2.0 -5.1 39 16 B L H X S+ 0 0 38 -4,-2.6 4,-3.0 -5,-0.2 5,-0.3 0.970 113.9 48.1 -55.5 -55.4 -2.9 -4.2 -2.1 40 17 B H H X S+ 0 0 41 -4,-3.0 4,-2.4 1,-0.2 -2,-0.2 0.908 110.8 51.8 -52.1 -47.7 -6.2 -3.3 -0.4 41 18 B R H X S+ 0 0 140 -4,-3.1 4,-3.1 2,-0.2 -1,-0.2 0.938 112.9 44.2 -56.0 -51.5 -8.1 -4.1 -3.6 42 19 B K H X S+ 0 0 123 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.959 114.5 48.9 -56.5 -51.8 -6.4 -7.6 -3.9 43 20 B L H < S+ 0 0 37 -4,-3.0 4,-0.4 2,-0.2 -24,-0.3 0.793 114.5 46.7 -63.2 -28.8 -6.9 -8.3 -0.2 44 21 B K H >< S+ 0 0 139 -4,-2.4 3,-2.0 -5,-0.3 -2,-0.2 0.953 109.9 51.9 -69.8 -54.2 -10.6 -7.3 -0.6 45 22 B N H 3< S+ 0 0 136 -4,-3.1 -2,-0.2 1,-0.3 -3,-0.2 0.798 95.0 71.4 -54.7 -33.9 -11.0 -9.4 -3.8 46 23 B a T 3< S+ 0 0 47 -4,-2.4 2,-2.7 -5,-0.2 -1,-0.3 0.849 76.9 174.1 -46.6 -40.0 -9.6 -12.3 -1.8 47 24 B K < 0 0 162 -3,-2.0 -1,-0.2 -4,-0.4 -2,-0.1 -0.233 360.0 360.0 70.5 -56.7 -13.0 -12.1 -0.0 48 25 B V 0 0 100 -2,-2.7 -1,-0.2 -3,-0.1 -29,-0.1 0.746 360.0 360.0 -53.4 360.0 -12.7 -15.3 2.2 49 !* 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 50 1 C E 0 0 57 0, 0.0 -25,-0.1 0, 0.0 -24,-0.1 0.000 360.0 360.0 360.0 142.2 7.4 9.3 0.6 51 2 C N + 0 0 108 -26,-0.2 3,-0.1 4,-0.1 -26,-0.0 0.122 360.0 44.3-155.6 26.1 7.7 11.5 3.7 52 3 C R S S+ 0 0 61 1,-0.4 2,-0.3 -27,-0.1 -27,-0.0 0.445 112.6 11.2-130.9 -73.0 4.3 13.2 4.4 53 4 C E S S+ 0 0 30 1,-0.2 -1,-0.4 -49,-0.1 -2,-0.1 -0.892 123.8 25.6-124.7 146.8 1.2 10.9 4.1 54 5 C V S S- 0 0 8 -2,-0.3 -1,-0.2 -3,-0.1 5,-0.2 0.992 97.0-148.2 56.2 64.8 1.2 7.0 3.8 55 6 C P >> - 0 0 20 0, 0.0 3,-2.5 0, 0.0 4,-0.7 -0.179 22.5 -98.1 -70.8 160.0 4.6 7.1 5.6 56 7 C P H 3> S+ 0 0 72 0, 0.0 4,-3.2 0, 0.0 5,-0.2 0.782 117.4 73.8 -42.6 -39.6 7.5 4.7 5.0 57 8 C G H 3> S+ 0 0 19 1,-0.2 4,-2.7 2,-0.2 5,-0.1 0.820 94.8 52.2 -43.1 -40.8 6.4 2.8 8.2 58 9 C F H <> S+ 0 0 5 -3,-2.5 4,-2.7 2,-0.2 5,-0.2 0.987 112.4 41.9 -61.3 -60.6 3.5 1.4 6.1 59 10 C T H X S+ 0 0 58 -4,-0.7 4,-3.0 1,-0.2 -2,-0.2 0.898 116.3 51.2 -53.0 -44.4 5.7 0.1 3.2 60 11 C A H X S+ 0 0 38 -4,-3.2 4,-2.9 2,-0.2 -1,-0.2 0.920 108.8 50.6 -60.9 -46.9 8.1 -1.2 5.8 61 12 C L H X S+ 0 0 0 -4,-2.7 4,-2.8 -5,-0.2 -2,-0.2 0.963 113.3 45.3 -53.0 -55.4 5.3 -3.0 7.7 62 13 C I H X S+ 0 0 8 -4,-2.7 4,-2.7 2,-0.2 -2,-0.2 0.935 113.1 50.0 -58.5 -46.6 4.1 -4.7 4.5 63 14 C K H X S+ 0 0 127 -4,-3.0 4,-3.1 -5,-0.2 -1,-0.2 0.919 111.7 49.1 -55.2 -44.5 7.7 -5.5 3.5 64 15 C T H X S+ 0 0 17 -4,-2.9 4,-2.9 2,-0.2 -2,-0.2 0.914 109.2 52.5 -61.3 -43.7 8.2 -7.0 7.0 65 16 C L H <>S+ 0 0 10 -4,-2.8 5,-1.9 2,-0.2 6,-0.4 0.913 112.4 45.2 -58.2 -44.7 4.9 -9.0 6.6 66 17 C R H ><5S+ 0 0 81 -4,-2.7 3,-2.3 3,-0.2 -2,-0.2 0.969 112.7 50.3 -60.0 -53.9 6.3 -10.4 3.3 67 18 C K H 3<5S+ 0 0 98 -4,-3.1 -2,-0.2 1,-0.3 -1,-0.2 0.882 102.3 61.2 -51.5 -43.7 9.7 -11.1 4.9 68 19 C b T 3<5S- 0 0 19 -4,-2.9 -1,-0.3 -5,-0.2 -2,-0.2 0.567 119.8-114.7 -60.1 -10.2 7.8 -13.0 7.7 69 20 C K T < 5S+ 0 0 159 -3,-2.3 -3,-0.2 2,-0.3 -2,-0.1 0.711 78.5 129.9 78.8 29.0 6.6 -15.3 4.9 70 21 C I < 0 0 77 -5,-1.9 -4,-0.2 1,-0.3 -3,-0.1 0.878 360.0 360.0 -73.9 -39.5 2.9 -14.4 5.2 71 22 C I 0 0 175 -6,-0.4 -1,-0.3 -5,-0.2 -2,-0.3 -0.969 360.0 360.0-155.4 360.0 2.7 -13.8 1.4 72 !* 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 73 1 D N > 0 0 85 0, 0.0 3,-2.8 0, 0.0 6,-0.1 0.000 360.0 360.0 360.0 157.6 -4.7 15.5 16.2 74 2 D L T 3 + 0 0 172 1,-0.3 3,-0.1 3,-0.1 -72,-0.0 0.774 360.0 69.1 -49.6 -35.9 -8.2 17.1 15.5 75 3 D V T 3 S- 0 0 46 -73,-0.3 -1,-0.3 1,-0.1 -72,-0.1 0.690 100.2-143.7 -53.1 -24.6 -8.6 14.8 12.4 76 4 D S S < S+ 0 0 83 -3,-2.8 2,-2.3 1,-0.1 -1,-0.1 0.085 71.7 58.4 71.0 170.2 -8.9 11.8 14.8 77 5 D G S >> S+ 0 0 37 1,-0.1 4,-2.8 -3,-0.1 3,-1.2 -0.282 77.6 102.1 75.9 -55.6 -7.6 8.2 14.3 78 6 D L H 3> S+ 0 0 10 -2,-2.3 4,-3.2 1,-0.3 5,-0.2 0.718 81.5 42.3 -28.3 -65.0 -4.0 9.4 13.8 79 7 D I H 3> S+ 0 0 121 2,-0.2 4,-2.6 1,-0.2 -1,-0.3 0.882 120.8 42.6 -58.1 -41.1 -2.6 8.5 17.3 80 8 D E H <> S+ 0 0 133 -3,-1.2 4,-3.1 2,-0.2 5,-0.2 0.926 114.7 49.7 -72.3 -45.6 -4.4 5.1 17.3 81 9 D A H X S+ 0 0 13 -4,-2.8 4,-3.0 2,-0.2 -2,-0.2 0.934 114.5 46.1 -55.8 -48.5 -3.5 4.4 13.7 82 10 D R H X S+ 0 0 113 -4,-3.2 4,-3.1 -5,-0.3 5,-0.3 0.942 112.7 49.5 -56.8 -54.5 0.1 5.3 14.5 83 11 D K H X S+ 0 0 133 -4,-2.6 4,-3.1 -5,-0.2 5,-0.2 0.941 115.5 43.2 -52.0 -52.4 0.1 3.1 17.7 84 12 D Y H X S+ 0 0 58 -4,-3.1 4,-3.1 2,-0.2 5,-0.3 0.935 113.5 51.8 -59.4 -50.6 -1.4 0.1 15.8 85 13 D L H X S+ 0 0 7 -4,-3.0 4,-2.9 -5,-0.2 5,-0.2 0.952 115.7 41.2 -49.0 -57.6 1.0 0.7 12.8 86 14 D E H X S+ 0 0 70 -4,-3.1 4,-3.0 2,-0.2 5,-0.3 0.962 116.4 48.3 -56.6 -57.8 4.0 0.7 15.2 87 15 D Q H X S+ 0 0 98 -4,-3.1 4,-2.7 -5,-0.3 -2,-0.2 0.901 116.8 42.6 -51.3 -49.8 2.8 -2.2 17.4 88 16 D L H X S+ 0 0 24 -4,-3.1 4,-3.1 2,-0.2 5,-0.2 0.938 114.1 50.3 -66.7 -46.9 2.0 -4.4 14.4 89 17 D H H X S+ 0 0 35 -4,-2.9 4,-2.7 -5,-0.3 -2,-0.2 0.903 114.3 45.9 -55.8 -44.2 5.2 -3.5 12.5 90 18 D R H X S+ 0 0 147 -4,-3.0 4,-2.6 2,-0.2 -2,-0.2 0.938 112.5 49.4 -64.7 -49.3 7.2 -4.3 15.7 91 19 D K H X S+ 0 0 142 -4,-2.7 4,-0.6 -5,-0.3 -2,-0.2 0.945 114.2 46.2 -54.0 -49.4 5.3 -7.6 16.3 92 20 D L H >< S+ 0 0 18 -4,-3.1 3,-1.7 2,-0.2 4,-0.4 0.923 108.6 55.5 -59.4 -45.1 6.0 -8.5 12.6 93 21 D K H >< S+ 0 0 122 -4,-2.7 3,-2.4 1,-0.3 -2,-0.2 0.927 99.9 60.5 -55.1 -42.9 9.7 -7.5 13.0 94 22 D N H 3< S+ 0 0 113 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.702 84.7 77.0 -59.1 -17.9 9.9 -9.9 15.9 95 23 D b T << S- 0 0 46 -3,-1.7 2,-2.8 -4,-0.6 -1,-0.3 0.802 78.1-177.9 -56.9 -29.0 9.0 -12.6 13.4 96 24 D K < 0 0 143 -3,-2.4 -1,-0.2 -4,-0.4 -2,-0.1 -0.199 360.0 360.0 62.2 -48.3 12.7 -12.2 12.4 97 25 D V 0 0 101 -2,-2.8 -1,-0.3 -3,-0.1 -29,-0.1 0.886 360.0 360.0 -56.7 360.0 12.7 -14.7 9.4