==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PROTEIN BINDING 31-MAR-10 2KW8 . COMPND 2 MOLECULE: LPXTG-SITE TRANSPEPTIDASE FAMILY PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR E.M.WEINER,S.A.ROBSON,M.MAROHN,R.T.CLUBB . 158 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9201.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 96 60.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 6.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 43 27.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.6 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 . 2 1.3 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 . 17 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 18 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.6 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 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 RESIDUES PER ALPHA HELIX . 0 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 PARALLEL BRIDGES PER LADDER . 1 1 1 1 1 1 0 0 0 0 0 1 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 1 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 53 A G > 0 0 64 0, 0.0 3,-2.1 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 84.5 132.0 0.7 -8.3 2 54 A S T 3 - 0 0 108 1,-0.3 0, 0.0 2,-0.1 0, 0.0 -0.136 360.0 -27.6 51.7-147.7 129.3 2.0 -6.0 3 55 A H T 3 S- 0 0 157 1,-0.1 -1,-0.3 0, 0.0 0, 0.0 0.282 79.2-127.6 -80.7 12.4 127.5 -0.6 -3.9 4 56 A M S < S+ 0 0 126 -3,-2.1 3,-0.4 1,-0.2 -2,-0.1 0.514 92.6 101.9 55.3 -0.3 128.4 -3.1 -6.7 5 57 A D > + 0 0 110 1,-0.2 3,-0.9 2,-0.1 -1,-0.2 0.335 53.1 86.6 -92.4 4.5 124.7 -3.8 -6.5 6 58 A A T 3 S+ 0 0 82 -5,-0.3 -1,-0.2 1,-0.2 42,-0.1 0.854 85.5 51.4 -71.6 -37.8 124.1 -1.8 -9.6 7 59 A S T > S+ 0 0 37 -3,-0.4 2,-2.6 1,-0.2 3,-0.7 0.159 70.4 127.1 -86.7 18.7 124.7 -4.7 -12.0 8 60 A K T < + 0 0 157 -3,-0.9 -1,-0.2 1,-0.2 128,-0.1 -0.056 27.0 125.9 -68.2 40.1 122.3 -6.8 -10.0 9 61 A I T 3 - 0 0 19 -2,-2.6 -1,-0.2 126,-0.0 -2,-0.1 0.927 49.8-164.2 -66.3 -44.7 120.6 -7.5 -13.4 10 62 A D < - 0 0 101 -3,-0.7 -2,-0.0 1,-0.1 129,-0.0 0.720 47.2 -64.7 61.2 123.0 120.8 -11.3 -12.9 11 63 A Q S S- 0 0 128 127,-0.1 -1,-0.1 1,-0.1 2,-0.0 -0.072 70.1-151.6 -38.1 93.0 120.2 -13.3 -16.1 12 64 A P - 0 0 29 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.332 18.3 -95.6 -73.8 157.7 116.5 -12.3 -16.5 13 65 A D >> - 0 0 108 1,-0.1 4,-1.5 -2,-0.0 3,-1.2 -0.383 28.3-118.3 -71.7 149.2 113.9 -14.5 -18.2 14 66 A L H 3> S+ 0 0 134 1,-0.3 4,-3.6 2,-0.2 5,-0.3 0.755 113.6 66.3 -58.2 -24.5 113.2 -13.9 -21.9 15 67 A A H 3> S+ 0 0 40 2,-0.2 4,-1.7 1,-0.2 -1,-0.3 0.879 102.9 44.5 -65.6 -37.5 109.7 -13.1 -20.9 16 68 A E H <> S+ 0 0 93 -3,-1.2 4,-1.0 2,-0.2 -1,-0.2 0.842 118.6 43.8 -73.4 -36.0 110.9 -10.0 -19.1 17 69 A V H < S+ 0 0 37 -4,-1.5 -2,-0.2 2,-0.2 -3,-0.2 0.895 114.8 47.7 -76.0 -43.2 113.2 -9.1 -22.0 18 70 A A H < S+ 0 0 75 -4,-3.6 -2,-0.2 1,-0.2 -3,-0.2 0.869 119.3 40.1 -65.6 -38.0 110.6 -9.8 -24.7 19 71 A N H < S+ 0 0 125 -4,-1.7 -1,-0.2 -5,-0.3 -2,-0.2 0.680 92.1 108.6 -84.3 -19.8 107.9 -7.9 -22.9 20 72 A A < - 0 0 24 -4,-1.0 2,-0.2 -5,-0.1 -3,-0.0 -0.373 65.4-137.7 -61.5 132.0 110.4 -5.1 -21.9 21 73 A S - 0 0 78 -2,-0.1 2,-0.5 2,-0.0 31,-0.1 -0.613 8.3-139.3 -92.3 152.4 109.7 -1.9 -23.8 22 74 A L - 0 0 34 -2,-0.2 2,-1.2 30,-0.1 28,-0.1 -0.947 2.7-145.8-116.4 130.3 112.5 0.3 -25.3 23 75 A D > - 0 0 77 -2,-0.5 3,-3.7 1,-0.2 4,-0.1 -0.728 7.6-167.9 -94.1 89.0 112.4 4.1 -25.2 24 76 A K G > S+ 0 0 133 -2,-1.2 3,-1.4 1,-0.3 -1,-0.2 0.646 83.4 78.9 -50.4 -11.1 114.1 5.1 -28.5 25 77 A K G 3 S+ 0 0 202 1,-0.3 -1,-0.3 -3,-0.0 -2,-0.0 0.572 86.5 57.0 -74.5 -9.3 114.1 8.5 -26.8 26 78 A Q G < S+ 0 0 53 -3,-3.7 18,-1.1 19,-0.0 2,-0.5 0.147 80.2 116.6-106.5 16.5 117.1 7.2 -24.8 27 79 A V E < +A 43 0A 45 -3,-1.4 16,-0.2 16,-0.2 3,-0.1 -0.758 26.0 160.6 -90.6 126.2 119.1 6.4 -28.0 28 80 A I E - 0 0 65 14,-2.7 2,-0.3 -2,-0.5 15,-0.1 0.390 66.8 -21.6-122.3 -4.6 122.3 8.5 -28.4 29 81 A G E -A 42 0A 4 13,-0.9 13,-3.4 70,-0.1 2,-0.3 -0.954 64.6-106.4-178.7-167.5 124.2 6.3 -30.9 30 82 A R E -AB 41 98A 100 68,-1.0 68,-3.8 11,-0.3 2,-0.4 -0.985 11.3-145.9-146.9 155.2 124.6 2.8 -32.3 31 83 A I E -AB 40 97A 0 9,-3.3 9,-2.7 -2,-0.3 2,-0.4 -0.986 14.2-175.8-127.5 126.4 126.9 -0.2 -32.1 32 84 A S E +AB 39 96A 21 64,-3.5 64,-2.2 -2,-0.4 7,-0.2 -0.979 7.1 177.3-125.1 130.5 127.6 -2.5 -35.0 33 85 A I E >>> -A 38 0A 3 5,-3.3 3,-2.3 -2,-0.4 5,-1.5 -0.672 6.6-177.2-133.5 79.6 129.8 -5.6 -34.8 34 86 A P T 345S+ 0 0 77 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.785 78.3 76.2 -43.6 -35.9 130.0 -7.6 -38.1 35 87 A S T 345S+ 0 0 53 59,-0.5 60,-0.1 1,-0.3 -2,-0.0 0.839 115.6 17.3 -49.1 -37.4 132.1 -10.2 -36.3 36 88 A V T <45S- 0 0 33 -3,-2.3 -1,-0.3 2,-0.1 3,-0.1 0.339 109.5-112.4-115.6 0.6 129.0 -11.5 -34.6 37 89 A S T <5 + 0 0 114 -4,-1.0 2,-0.5 -3,-0.2 -2,-0.1 0.956 65.0 155.6 64.6 47.8 126.4 -10.0 -36.9 38 90 A L E < +A 33 0A 21 -5,-1.5 -5,-3.3 2,-0.0 2,-0.4 -0.940 20.9 173.5-115.0 129.3 125.3 -7.7 -34.1 39 91 A E E +A 32 0A 153 -2,-0.5 -7,-0.2 -7,-0.2 -9,-0.0 -0.993 16.0 153.1-134.3 120.7 123.6 -4.4 -34.6 40 92 A L E -A 31 0A 26 -9,-2.7 -9,-3.3 -2,-0.4 2,-0.2 -0.976 41.2-105.9-146.7 162.5 122.2 -2.4 -31.6 41 93 A P E -A 30 0A 27 0, 0.0 14,-0.7 0, 0.0 2,-0.7 -0.586 32.7-122.9 -86.6 151.7 121.3 1.1 -30.3 42 94 A V E -Ac 29 55A 0 -13,-3.4 -14,-2.7 -2,-0.2 -13,-0.9 -0.852 25.2-162.7 -99.4 114.0 123.5 2.9 -27.7 43 95 A L E -Ac 27 56A 0 12,-1.8 14,-2.3 -2,-0.7 -16,-0.2 -0.857 11.3-162.2-100.4 122.3 121.5 3.9 -24.7 44 96 A K S S+ 0 0 105 -18,-1.1 2,-0.9 -2,-0.6 -1,-0.2 0.919 76.3 78.1 -65.5 -45.7 123.1 6.4 -22.4 45 97 A S S S- 0 0 36 -19,-0.4 2,-1.2 1,-0.1 5,-0.1 -0.552 75.9-151.9 -70.8 104.6 120.8 5.6 -19.5 46 98 A S + 0 0 58 -2,-0.9 2,-0.3 13,-0.2 -1,-0.1 -0.668 36.1 148.1 -82.8 99.8 122.3 2.4 -18.0 47 99 A T > - 0 0 54 -2,-1.2 4,-2.3 1,-0.1 5,-0.2 -0.908 61.0-115.9-131.3 158.2 119.3 0.7 -16.5 48 100 A E T 4 S+ 0 0 137 -2,-0.3 4,-0.1 1,-0.2 -1,-0.1 0.773 119.7 46.2 -62.1 -26.4 118.3 -2.9 -16.0 49 101 A K T >4 S+ 0 0 103 2,-0.2 3,-1.0 1,-0.1 -1,-0.2 0.860 110.5 50.2 -83.2 -41.2 115.4 -2.2 -18.3 50 102 A N G >> S+ 0 0 5 1,-0.2 3,-1.6 2,-0.2 4,-0.6 0.855 102.9 60.9 -66.5 -36.2 117.3 -0.4 -21.0 51 103 A L G 3< S+ 0 0 6 -4,-2.3 -1,-0.2 1,-0.3 23,-0.2 0.637 89.5 73.7 -66.3 -14.7 119.9 -3.2 -21.2 52 104 A L G <4 S+ 0 0 23 -3,-1.0 -1,-0.3 1,-0.2 -2,-0.2 0.627 106.3 31.7 -75.5 -13.9 117.2 -5.6 -22.2 53 105 A S T <4 S- 0 0 31 -3,-1.6 2,-0.3 1,-0.2 -1,-0.2 0.428 127.9 -15.3-121.1 -4.5 116.9 -4.2 -25.7 54 106 A G S < S- 0 0 0 -4,-0.6 2,-0.5 -14,-0.1 -1,-0.2 -0.986 83.4 -55.6-176.4-176.5 120.5 -3.0 -26.5 55 107 A A E -c 42 0A 0 -14,-0.7 -12,-1.8 -2,-0.3 2,-0.3 -0.710 49.3-156.3 -85.2 125.3 124.0 -2.2 -25.3 56 108 A A E -cD 43 72A 1 16,-1.9 16,-2.9 -2,-0.5 -12,-0.2 -0.810 18.6-113.2-105.0 145.4 124.0 0.5 -22.6 57 109 A T E - D 0 71A 2 -14,-2.3 14,-0.2 -2,-0.3 -11,-0.1 -0.397 18.0-144.3 -71.7 149.1 127.0 2.8 -21.8 58 110 A V S S+ 0 0 38 12,-1.8 -1,-0.1 64,-0.1 13,-0.1 0.890 76.5 43.8 -83.2 -44.2 128.6 2.3 -18.4 59 111 A K S S- 0 0 58 11,-0.3 -13,-0.2 1,-0.1 3,-0.1 -0.157 72.4-132.7 -91.9-171.2 129.5 5.8 -17.4 60 112 A E S S+ 0 0 114 1,-0.1 2,-0.6 -15,-0.1 -1,-0.1 0.791 98.2 41.4-108.0 -56.8 127.6 9.1 -17.6 61 113 A N S S+ 0 0 154 2,-0.0 2,-0.2 0, 0.0 -1,-0.1 -0.244 84.2 144.8 -91.2 46.5 129.8 11.7 -19.1 62 114 A Q - 0 0 26 -2,-0.6 2,-0.4 -3,-0.1 5,-0.1 -0.558 31.3-161.3 -85.6 150.3 131.3 9.3 -21.7 63 115 A V B > -I 66 0B 79 3,-0.7 3,-1.6 -2,-0.2 2,-0.4 -0.997 19.8-121.5-135.3 132.2 132.2 10.5 -25.2 64 116 A M T 3 S+ 0 0 1 -2,-0.4 3,-0.1 1,-0.3 4,-0.1 -0.560 101.1 17.9 -73.8 127.3 132.7 8.4 -28.4 65 117 A G T 3 S+ 0 0 8 -2,-0.4 2,-0.4 2,-0.2 -1,-0.3 0.407 114.0 86.0 93.4 -0.9 136.2 8.9 -29.8 66 118 A K B < S-I 63 0B 151 -3,-1.6 -3,-0.7 63,-0.1 62,-0.2 -0.966 94.1 -24.2-137.7 119.5 137.4 10.3 -26.5 67 119 A G S S- 0 0 13 -2,-0.4 62,-1.3 -5,-0.1 2,-0.8 -0.210 107.9 -32.3 76.0-171.7 138.7 8.3 -23.6 68 120 A N E - e 0 129A 0 60,-0.2 2,-0.9 62,-0.1 62,-0.3 -0.740 60.8-148.5 -86.1 111.5 137.8 4.7 -23.0 69 121 A Y E - e 0 130A 3 60,-2.8 62,-2.8 -2,-0.8 2,-0.5 -0.713 14.8-157.2 -83.8 106.8 134.2 4.1 -24.2 70 122 A A E - e 0 131A 0 -2,-0.9 -12,-1.8 60,-0.2 2,-0.4 -0.748 11.8-176.2 -90.7 128.5 132.7 1.5 -22.0 71 123 A L E -De 57 132A 0 60,-2.9 62,-2.8 -2,-0.5 2,-0.4 -0.984 6.4-161.0-126.0 130.5 129.8 -0.6 -23.2 72 124 A A E +De 56 133A 8 -16,-2.9 -16,-1.9 -2,-0.4 62,-0.3 -0.892 17.2 160.7-114.0 141.7 127.9 -3.2 -21.2 73 125 A G E - e 0 134A 1 60,-1.6 62,-1.3 -2,-0.4 63,-0.3 -0.808 41.8 -70.3-143.5-177.4 125.6 -5.9 -22.5 74 126 A H - 0 0 9 -2,-0.2 3,-0.1 -23,-0.2 63,-0.1 -0.521 23.5-161.5 -82.7 150.0 124.0 -9.3 -21.6 75 127 A N + 0 0 31 61,-0.5 63,-0.3 -2,-0.2 8,-0.1 -0.069 38.6 142.6-117.6 28.0 126.1 -12.5 -21.2 76 128 A M - 0 0 39 6,-0.4 -1,-0.1 1,-0.2 8,-0.1 0.653 63.2-129.3 -45.4 -14.3 123.2 -14.8 -21.5 77 129 A S + 0 0 93 6,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.909 67.2 128.0 62.8 41.0 125.7 -17.0 -23.5 78 130 A K > - 0 0 122 4,-0.2 3,-2.8 0, 0.0 -1,-0.2 -0.932 64.3-121.9-133.8 109.7 123.2 -17.4 -26.3 79 131 A K T 3 S+ 0 0 190 -2,-0.4 3,-0.1 1,-0.3 6,-0.0 -0.230 101.4 32.7 -51.7 127.9 124.2 -16.6 -29.8 80 132 A G T 3 S+ 0 0 67 1,-0.5 -1,-0.3 -44,-0.1 3,-0.1 -0.012 98.4 101.1 110.7 -25.5 121.9 -13.9 -31.1 81 133 A V S X S- 0 0 41 -3,-2.8 3,-1.2 1,-0.2 -1,-0.5 -0.211 89.4 -69.8 -82.5 177.5 121.4 -12.1 -27.8 82 134 A L T 3 S- 0 0 22 1,-0.3 -6,-0.4 2,-0.1 -4,-0.2 -0.505 114.0 -11.6 -72.2 136.9 123.2 -9.0 -26.7 83 135 A F T > S+ 0 0 1 -2,-0.2 3,-0.5 1,-0.2 -1,-0.3 0.818 93.3 139.8 44.6 32.7 127.0 -9.4 -26.1 84 136 A S T < S+ 0 0 12 -3,-1.2 -1,-0.2 1,-0.2 -2,-0.1 0.540 75.7 24.2 -81.9 -8.1 126.2 -13.1 -26.2 85 137 A D T > S+ 0 0 66 -4,-0.2 3,-1.2 -7,-0.1 4,-0.2 -0.077 74.1 128.9-150.0 41.9 129.4 -13.8 -28.2 86 138 A I G X S+ 0 0 7 -3,-0.5 3,-2.0 1,-0.3 -2,-0.1 0.842 71.0 65.4 -68.1 -33.8 131.9 -11.0 -27.4 87 139 A A G 3 S+ 0 0 43 1,-0.3 -1,-0.3 -4,-0.2 24,-0.1 0.425 90.3 69.3 -70.2 5.4 134.7 -13.5 -26.6 88 140 A S G < S+ 0 0 58 -3,-1.2 -1,-0.3 2,-0.1 2,-0.3 0.612 72.5 109.6 -94.6 -16.8 134.5 -14.5 -30.2 89 141 A L < - 0 0 4 -3,-2.0 2,-0.2 -4,-0.2 22,-0.1 -0.440 59.2-151.6 -65.2 125.0 136.0 -11.2 -31.3 90 142 A K > - 0 0 153 -2,-0.3 3,-1.1 1,-0.1 18,-0.3 -0.632 31.8 -80.0 -97.6 156.1 139.5 -11.7 -32.6 91 143 A K T 3 S+ 0 0 155 1,-0.3 18,-0.2 -2,-0.2 -1,-0.1 -0.314 120.0 27.1 -56.9 127.3 142.3 -9.2 -32.6 92 144 A G T 3 S+ 0 0 37 16,-3.6 2,-0.3 1,-0.3 -1,-0.3 0.666 85.4 156.1 90.9 21.7 141.9 -6.7 -35.4 93 145 A D < - 0 0 32 -3,-1.1 15,-1.9 15,-0.1 2,-0.5 -0.645 45.2-118.9 -82.8 134.7 138.2 -7.1 -35.5 94 146 A K E - F 0 107A 76 -2,-0.3 2,-0.5 13,-0.2 -59,-0.5 -0.641 30.5-174.6 -81.0 121.8 136.3 -4.2 -37.0 95 147 A I E - F 0 106A 1 11,-4.0 11,-3.7 -2,-0.5 2,-0.6 -0.963 8.7-158.0-117.7 117.4 133.9 -2.5 -34.6 96 148 A Y E -BF 32 105A 64 -64,-2.2 -64,-3.5 -2,-0.5 2,-0.4 -0.859 13.8-177.8-100.3 119.0 131.7 0.3 -36.0 97 149 A L E -BF 31 104A 0 7,-2.9 7,-4.0 -2,-0.6 2,-0.4 -0.905 13.0-146.3-117.4 144.7 130.3 2.7 -33.4 98 150 A Y E +BF 30 103A 44 -68,-3.8 -68,-1.0 -2,-0.4 5,-0.2 -0.930 15.8 179.0-116.4 136.7 127.9 5.6 -33.9 99 151 A D - 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