==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PROTEIN BINDING 27-FEB-09 2KFU . COMPND 2 MOLECULE: RV1827 PTHR 22; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR S.J.SMERDON,T.J.NOTT,G.KELLY . 162 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10602.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 95 58.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 1.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 36 22.2 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.9 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 . 2 1.2 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 . 37 22.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 9 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 1 0.6 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 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 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 1 0 3 3 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 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 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 V 0 0 175 0, 0.0 3,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 149.3 31.6 -11.2 -10.5 2 2 A T + 0 0 95 1,-0.0 6,-0.1 3,-0.0 2,-0.0 0.946 360.0 146.2 63.2 48.7 32.0 -8.2 -12.8 3 3 A D + 0 0 112 1,-0.1 5,-0.1 2,-0.1 -1,-0.0 0.040 21.3 96.3 -95.4-153.4 30.3 -10.2 -15.6 4 4 A M S S- 0 0 153 2,-0.0 4,-0.2 3,-0.0 -1,-0.1 0.941 123.2 -27.0 65.6 50.2 28.1 -9.1 -18.5 5 5 A N > - 0 0 95 1,-0.1 3,-2.5 2,-0.1 -2,-0.1 0.913 68.4-137.4 70.5 96.9 31.1 -9.0 -20.8 6 6 A P T 3 S+ 0 0 89 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.502 95.9 83.5 -62.5 -3.7 34.2 -8.3 -18.7 7 7 A D T 3 S+ 0 0 129 1,-0.2 2,-2.3 2,-0.1 -2,-0.1 0.794 71.2 80.9 -67.0 -27.7 35.2 -5.9 -21.5 8 8 A I < + 0 0 100 -3,-2.5 2,-1.9 -4,-0.2 -1,-0.2 -0.512 62.5 173.0 -78.0 74.5 33.0 -3.4 -19.7 9 9 A E + 0 0 156 -2,-2.3 2,-0.4 2,-0.0 -1,-0.1 -0.287 38.9 111.1 -81.7 52.1 35.7 -2.6 -17.2 10 10 A K + 0 0 175 -2,-1.9 2,-0.2 -8,-0.0 3,-0.1 -0.988 37.5 171.3-135.9 137.2 33.6 0.2 -15.7 11 11 A D - 0 0 110 -2,-0.4 -2,-0.0 1,-0.2 0, 0.0 -0.643 46.8-102.4-124.3-176.5 31.9 0.7 -12.4 12 12 A Q S S- 0 0 170 2,-0.2 -1,-0.2 -2,-0.2 3,-0.1 0.977 78.2 -76.6 -69.3 -65.3 30.1 3.6 -10.7 13 13 A T S S- 0 0 132 1,-0.5 2,-0.2 2,-0.1 -2,-0.1 0.164 88.6 -43.2-161.0 -45.8 33.0 4.3 -8.4 14 14 A S S S+ 0 0 62 2,-0.0 -1,-0.5 0, 0.0 -2,-0.2 -0.856 83.2 81.3-167.1-164.6 32.9 1.8 -5.7 15 15 A D - 0 0 131 -2,-0.2 -3,-0.1 -3,-0.1 -2,-0.1 0.215 38.8-152.2 75.2 169.1 30.5 -0.0 -3.3 16 16 A E + 0 0 170 1,-0.2 2,-0.2 2,-0.0 -1,-0.1 0.443 63.0 89.0-145.5 -47.1 28.1 -3.0 -3.8 17 17 A V + 0 0 92 1,-0.2 -1,-0.2 3,-0.0 3,-0.1 -0.435 34.8 133.0 -73.0 132.7 25.1 -2.7 -1.4 18 18 A T + 0 0 120 -2,-0.2 2,-0.9 -3,-0.1 3,-0.4 0.431 67.7 47.3-141.4 -49.1 22.2 -0.8 -2.8 19 19 A V + 0 0 114 1,-0.2 3,-0.1 4,-0.0 4,-0.1 -0.673 61.8 127.4-105.5 75.5 19.0 -2.8 -2.1 20 20 A E S S+ 0 0 155 -2,-0.9 2,-0.4 1,-0.2 -1,-0.2 0.776 75.9 44.6 -90.4 -38.2 19.4 -3.8 1.5 21 21 A T S S- 0 0 82 -3,-0.4 -1,-0.2 1,-0.0 3,-0.1 -0.833 101.0-102.7-103.2 142.1 16.0 -2.4 2.3 22 22 A X - 0 0 59 -2,-0.4 71,-0.2 1,-0.2 73,-0.1 -0.357 68.7 -71.3 -56.0 146.0 12.9 -3.0 0.1 23 23 A S - 0 0 46 69,-2.2 2,-0.4 71,-0.1 94,-0.2 -0.191 49.9-156.2 -66.6 134.5 12.4 0.2 -1.8 24 24 A V + 0 0 98 -3,-0.1 2,-0.2 92,-0.1 -1,-0.1 -0.824 33.8 111.2-102.2 137.4 11.2 3.4 -0.0 25 25 A F + 0 0 145 -2,-0.4 2,-2.4 68,-0.1 92,-0.0 -0.869 60.6 14.1 174.1 159.8 9.5 6.3 -1.7 26 26 A R S >S+ 0 0 20 -2,-0.2 5,-0.5 1,-0.1 3,-0.4 0.123 75.5 158.8 64.3 -23.2 6.3 8.4 -2.3 27 27 A A T >>5 - 0 0 6 -2,-2.4 2,-2.9 1,-0.2 3,-1.3 0.333 60.1 -74.1 -45.6 164.3 4.5 6.9 0.8 28 28 A D T 345S+ 0 0 11 112,-0.5 -1,-0.2 1,-0.2 4,-0.1 -0.255 115.9 71.0 -63.2 68.2 1.5 8.5 2.7 29 29 A F T 345S+ 0 0 107 -2,-2.9 -1,-0.2 -3,-0.4 -2,-0.1 0.425 108.4 8.0-146.0 -48.8 3.6 11.1 4.4 30 30 A L T <45S+ 0 0 119 -3,-1.3 2,-0.2 -4,-0.2 -2,-0.1 0.762 115.6 24.4-117.3 -40.1 4.8 13.8 1.9 31 31 A S S < - 0 0 52 -2,-0.2 3,-1.9 1,-0.1 2,-1.6 -0.393 61.5-101.1 -84.5 65.5 -16.2 3.1 -12.6 44 44 A A T 3 S+ 0 0 94 -2,-2.3 -1,-0.1 1,-0.3 -2,-0.1 -0.341 116.2 18.0 61.9 -84.6 -17.5 4.6 -15.8 45 45 A V T 3 S- 0 0 138 -2,-1.6 -1,-0.3 1,-0.1 -2,-0.1 0.507 109.0-140.0 -93.2 -7.2 -20.3 2.1 -16.6 46 46 A S < + 0 0 56 -3,-1.9 -1,-0.1 1,-0.1 -4,-0.0 0.158 64.7 114.2 67.8 169.4 -20.3 0.9 -13.0 47 47 A G S S+ 0 0 62 -3,-0.0 -1,-0.1 0, 0.0 -3,-0.0 0.364 76.9 66.5 111.3 -1.6 -20.7 -2.7 -11.9 48 48 A V S S+ 0 0 98 -5,-0.1 99,-0.1 3,-0.1 3,-0.1 0.058 101.6 42.8-137.1 21.3 -17.2 -3.0 -10.4 49 49 A E S S+ 0 0 25 -6,-0.0 2,-0.9 97,-0.0 99,-0.3 0.507 114.2 45.9-128.5 -42.3 -17.5 -0.5 -7.5 50 50 A G S S+ 0 0 38 97,-0.2 99,-0.2 6,-0.1 101,-0.1 -0.458 84.6 153.5 -96.4 60.0 -20.9 -1.4 -6.1 51 51 A L + 0 0 15 -2,-0.9 98,-2.6 1,-0.1 6,-0.1 -0.821 19.9 158.0-103.1 109.6 -20.2 -5.1 -6.3 52 52 A P + 0 0 81 0, 0.0 2,-0.8 0, 0.0 -1,-0.1 0.001 34.0 122.9-108.1 28.9 -21.9 -7.5 -3.9 53 53 A P S S- 0 0 95 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.052 105.2 -74.1 -83.4 39.7 -21.5 -10.8 -5.9 54 54 A G S S+ 0 0 61 -2,-0.8 2,-0.3 1,-0.3 -3,-0.0 0.648 116.6 88.3 80.9 15.6 -19.8 -12.4 -3.0 55 55 A S + 0 0 21 -4,-0.1 94,-0.4 2,-0.0 2,-0.3 -0.989 47.9 177.0-144.1 147.9 -16.7 -10.4 -3.8 56 56 A A - 0 0 0 -2,-0.3 16,-1.9 92,-0.1 2,-0.3 -0.962 11.8-160.7-144.9 159.4 -15.3 -7.0 -2.9 57 57 A L E -AB 71 147A 40 90,-1.5 90,-2.4 -2,-0.3 2,-0.5 -0.997 20.9-144.6-148.4 139.2 -12.1 -5.2 -3.7 58 58 A L E -AB 70 146A 0 12,-1.0 12,-2.4 -2,-0.3 2,-0.4 -0.868 29.8-161.5 -85.9 135.2 -9.7 -2.4 -2.8 59 59 A V E -AB 69 145A 58 86,-4.0 86,-2.4 -2,-0.5 2,-0.7 -0.982 20.1-124.0-125.2 128.6 -8.2 -0.9 -5.9 60 60 A V E - B 0 144A 1 8,-2.2 7,-1.2 -2,-0.4 84,-0.3 -0.607 21.7-166.4 -73.1 109.9 -5.1 1.2 -6.0 61 61 A K E - 0 0 85 82,-2.1 2,-0.3 -2,-0.7 6,-0.3 0.969 66.3 -30.4 -57.8 -60.6 -6.2 4.4 -7.6 62 62 A R E S+ B 0 143A 170 81,-1.0 81,-2.2 4,-0.2 -1,-0.3 -0.955 77.9 123.0-164.6 146.6 -2.7 5.7 -8.2 63 63 A G S > S- 0 0 2 -2,-0.3 3,-2.2 79,-0.3 79,-0.2 -0.368 80.1 -54.3 152.0 130.3 0.7 5.3 -6.6 64 64 A P T 3 S+ 0 0 63 0, 0.0 -1,-0.1 0, 0.0 78,-0.1 0.083 140.0 22.8 1.7 -71.1 3.9 4.0 -8.0 65 65 A N T 3 S+ 0 0 62 -2,-0.1 77,-0.1 24,-0.1 24,-0.0 0.978 98.7 167.5 -62.9 -51.7 2.7 0.6 -9.3 66 66 A A < + 0 0 28 -3,-2.2 -4,-0.2 1,-0.1 -5,-0.1 0.357 39.6 68.4 53.5 165.3 -0.9 1.9 -9.5 67 67 A G S S+ 0 0 64 -7,-1.2 -6,-0.1 -6,-0.3 -1,-0.1 0.527 79.5 119.1 82.1 4.4 -3.8 0.2 -11.2 68 68 A S - 0 0 18 -8,-0.2 -8,-2.2 19,-0.0 2,-0.3 -0.159 40.1-166.6-106.7-167.8 -3.9 -2.7 -8.7 69 69 A R E -A 59 0A 91 -10,-0.3 2,-0.6 17,-0.2 -10,-0.3 -0.984 27.8-116.1-170.9 151.7 -6.3 -4.3 -6.2 70 70 A F E -A 58 0A 0 -12,-2.4 -12,-1.0 -2,-0.3 2,-0.9 -0.944 31.3-146.2 -97.7 118.2 -6.8 -6.7 -3.3 71 71 A L E > +A 57 0A 42 -2,-0.6 3,-0.6 -14,-0.2 -14,-0.2 -0.764 20.4 178.3 -83.2 107.1 -9.2 -9.4 -4.5 72 72 A L T 3 + 0 0 2 -16,-1.9 -1,-0.1 -2,-0.9 -15,-0.1 -0.006 52.2 109.0 -98.0 28.0 -11.1 -10.3 -1.4 73 73 A D T 3 S+ 0 0 93 -18,-0.2 2,-0.2 2,-0.0 -1,-0.2 0.783 78.2 58.3 -67.8 -28.2 -13.1 -12.8 -3.4 74 74 A Q S < S- 0 0 90 -3,-0.6 3,-0.2 1,-0.1 29,-0.0 -0.641 109.6-100.1 -96.9 164.2 -11.1 -15.3 -1.3 75 75 A A S S+ 0 0 67 -2,-0.2 28,-3.3 1,-0.2 2,-0.2 0.628 102.0 1.0 -63.8 -16.8 -11.3 -15.2 2.5 76 76 A I E -F 102 0B 56 26,-0.2 2,-0.4 -5,-0.1 26,-0.2 -0.792 61.5-164.5-173.9 126.8 -8.0 -13.3 2.7 77 77 A T E -F 101 0B 1 24,-0.9 24,-2.3 -2,-0.2 2,-0.3 -0.970 23.4-126.8-119.4 132.0 -5.4 -11.9 0.3 78 78 A S E -F 100 0B 15 -2,-0.4 9,-1.0 22,-0.3 8,-0.6 -0.619 29.2-154.2 -71.8 129.5 -1.8 -10.8 1.2 79 79 A A E +Fg 99 87B 0 20,-3.4 19,-3.2 -2,-0.3 20,-1.2 -0.933 49.8 28.1-116.3 121.3 -1.3 -7.2 -0.0 80 80 A G E S+ g 0 88B 0 7,-3.0 9,-3.0 -2,-0.5 2,-1.0 -0.981 107.1 13.9 147.0-128.0 2.1 -5.7 -1.0 81 81 A R S S+ 0 0 81 -2,-0.4 7,-0.1 15,-0.3 9,-0.1 -0.754 79.7 162.6 -86.3 102.9 5.2 -7.1 -2.3 82 82 A H - 0 0 5 -2,-1.0 3,-0.2 1,-0.1 -2,-0.1 -0.970 41.7-177.6-137.7 123.8 4.1 -10.5 -3.4 83 83 A P S S+ 0 0 109 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.848 97.1 12.0 -71.6 -40.1 5.5 -13.3 -5.7 84 84 A D S S+ 0 0 142 3,-0.1 -6,-0.1 0, 0.0 3,-0.1 -0.854 102.3 74.9-146.4 104.5 2.3 -15.3 -5.0 85 85 A S S S- 0 0 37 -2,-0.3 -6,-0.1 -3,-0.2 3,-0.1 -0.197 83.9 -99.4-160.8 -88.9 -0.8 -13.9 -3.3 86 86 A D S S+ 0 0 25 -8,-0.6 2,-1.2 -6,-0.1 -17,-0.2 -0.065 99.6 62.0-174.0 -59.9 -3.1 -11.5 -5.2 87 87 A I E +g 79 0B 0 -9,-1.0 -7,-3.0 -16,-0.1 2,-0.5 -0.711 62.2 167.0 -90.2 91.6 -2.5 -7.9 -4.4 88 88 A F E -g 80 0B 101 -2,-1.2 2,-0.8 -9,-0.2 -7,-0.2 -0.945 19.7-163.9-104.6 123.9 1.1 -7.2 -5.5 89 89 A L S >> S- 0 0 0 -9,-3.0 3,-0.7 -2,-0.5 4,-0.7 -0.796 73.5 -52.8-110.5 86.2 2.1 -3.6 -5.7 90 90 A D T 34 S- 0 0 73 -2,-0.8 -9,-0.1 1,-0.3 -1,-0.1 0.058 72.8-123.2 74.1 -26.3 5.3 -3.6 -7.8 91 91 A D T 34 S+ 0 0 61 -2,-0.6 -1,-0.3 -11,-0.4 -10,-0.1 0.751 98.2 79.6 63.5 28.1 6.6 -6.2 -5.4 92 92 A V T <4 S+ 0 0 61 -3,-0.7 -69,-2.2 -69,-0.1 -2,-0.1 0.451 86.5 47.8-135.7 -12.7 9.6 -3.9 -4.6 93 93 A T S < S+ 0 0 0 -4,-0.7 24,-0.6 -71,-0.2 2,-0.2 0.743 95.9 68.9-108.4 -29.8 8.1 -1.4 -2.2 94 94 A V S S- 0 0 0 -5,-0.3 2,-2.6 22,-0.2 -71,-0.1 -0.657 85.2-111.4-103.4 151.6 6.3 -3.4 0.5 95 95 A S S S- 0 0 29 -2,-0.2 2,-3.3 1,-0.2 -1,-0.1 -0.431 77.0 -78.5 -74.6 69.3 7.5 -5.7 3.2 96 96 A R S S+ 0 0 106 -2,-2.6 2,-0.4 -18,-0.0 -15,-0.3 -0.373 120.2 19.7 56.3 -62.9 5.9 -8.6 1.4 97 97 A R - 0 0 54 -2,-3.3 -17,-0.3 -17,-0.3 3,-0.1 -0.991 47.3-175.9-133.8 139.4 2.6 -7.4 2.8 98 98 A H S S- 0 0 0 -19,-3.2 15,-2.2 1,-0.5 16,-0.4 0.780 87.5 -11.8 -83.9 -43.8 1.3 -4.2 4.4 99 99 A A E -F 79 0B 0 -20,-1.2 -20,-3.4 13,-0.2 -1,-0.5 -0.950 55.6-137.6-147.3 163.4 -1.8 -5.9 5.1 100 100 A E E -F 78 0B 20 11,-0.5 2,-1.6 -2,-0.3 11,-0.9 -0.996 28.8-131.6-122.5 122.1 -3.7 -9.0 4.3 101 101 A F E -FH 77 110B 0 -24,-2.3 -24,-0.9 -2,-0.4 2,-0.4 -0.592 33.4-170.5 -79.6 92.0 -7.4 -8.3 3.7 102 102 A R E -FH 76 109B 96 -2,-1.6 7,-1.0 7,-1.2 2,-0.9 -0.695 19.2-139.6 -92.8 131.8 -8.9 -10.8 5.9 103 103 A L E + H 0 108B 49 -28,-3.3 2,-0.4 -2,-0.4 5,-0.3 -0.806 37.5 154.7 -90.2 105.7 -12.6 -11.5 5.9 104 104 A E E > + H 0 107B 116 3,-2.2 3,-1.5 -2,-0.9 -2,-0.0 -0.990 67.6 13.0-128.9 140.2 -13.8 -12.0 9.4 105 105 A N T 3 S- 0 0 134 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.821 131.8 -66.3 63.0 31.6 -17.3 -11.4 10.6 106 106 A N T 3 S+ 0 0 147 1,-0.2 2,-0.4 -3,-0.1 -1,-0.3 0.535 116.2 112.7 68.8 7.5 -18.3 -11.3 6.9 107 107 A E E < -H 104 0B 74 -3,-1.5 -3,-2.2 -5,-0.0 2,-0.3 -0.930 63.9-137.5-117.3 133.5 -16.2 -8.1 6.6 108 108 A F E +H 103 0B 26 -2,-0.4 23,-3.2 -5,-0.3 2,-0.3 -0.695 32.3 177.8 -85.6 140.2 -13.0 -7.7 4.7 109 109 A N E -HI 102 130B 6 -7,-1.0 -7,-1.2 -2,-0.3 2,-0.6 -0.972 31.8-116.6-144.7 157.1 -10.3 -5.7 6.5 110 110 A V E -HI 101 129B 0 19,-2.3 19,-1.3 -2,-0.3 2,-0.7 -0.855 25.1-160.5-102.1 119.0 -6.8 -4.5 6.2 111 111 A V E - 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