==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PROTEIN BINDING 29-JAN-13 4IYQ . COMPND 2 MOLECULE: DIVALENT ION TOLERANCE PROTEIN CUTA1; . SOURCE 2 ORGANISM_SCIENTIFIC: EHRLICHIA CHAFFEENSIS; . AUTHOR SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE (S . 321 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13660.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 244 76.0 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 . 109 34.0 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 . 3 0.9 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 . 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 . 24 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 87 27.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.9 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 6 0 3 0 0 0 0 0 0 0 0 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 3 1 3 2 0 0 3 0 0 0 3 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 1 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 S 0 0 54 0, 0.0 98,-0.2 0, 0.0 99,-0.1 0.000 360.0 360.0 360.0 24.2 -21.0 -14.8 -22.2 2 2 A M + 0 0 101 97,-0.1 2,-0.3 96,-0.1 97,-0.1 0.966 360.0 57.6 -71.8 -47.0 -21.0 -18.0 -24.2 3 3 A K S S- 0 0 22 95,-0.1 99,-0.1 96,-0.1 2,-0.1 -0.590 80.5-117.8-100.8 142.7 -17.8 -17.3 -26.2 4 4 A N - 0 0 111 -2,-0.3 60,-2.9 1,-0.1 61,-0.2 -0.373 37.0-113.8 -67.8 147.7 -14.2 -16.7 -25.2 5 5 A I E -A 63 0A 10 58,-0.3 2,-0.3 59,-0.1 58,-0.3 -0.433 24.6-163.4 -87.6 155.6 -12.6 -13.4 -26.2 6 6 A S E -A 62 0A 0 56,-2.8 56,-2.2 83,-0.2 2,-0.4 -0.962 12.0-137.8-129.1 153.1 -9.8 -12.6 -28.5 7 7 A L E -AB 61 88A 11 81,-3.2 81,-2.9 -2,-0.3 2,-0.4 -0.916 12.5-159.4-108.8 137.5 -7.6 -9.5 -29.0 8 8 A L E -AB 60 87A 1 52,-2.8 52,-3.3 -2,-0.4 2,-0.4 -0.960 5.4-163.9-114.0 138.1 -6.6 -8.1 -32.4 9 9 A Y E +AB 59 86A 19 77,-3.0 77,-2.8 -2,-0.4 2,-0.3 -0.963 18.9 151.6-120.9 133.2 -3.7 -5.8 -32.9 10 10 A T E -AB 58 85A 0 48,-1.6 48,-2.7 -2,-0.4 2,-0.3 -0.964 29.2-135.5-150.6 164.8 -3.0 -3.6 -35.9 11 11 A T E -A 57 0A 7 73,-0.5 46,-0.2 -2,-0.3 73,-0.2 -0.926 14.4-165.7-125.6 155.3 -1.2 -0.4 -36.8 12 12 A T E -A 56 0A 0 44,-2.4 44,-2.3 -2,-0.3 6,-0.0 -0.939 29.5-123.4-137.2 153.8 -2.2 2.6 -38.9 13 13 A P S S+ 0 0 45 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.845 93.8 20.8 -68.5 -31.8 -0.5 5.6 -40.5 14 14 A T S > S- 0 0 61 1,-0.1 4,-1.3 42,-0.1 42,-0.2 -0.870 75.2-116.3-130.7 166.0 -2.7 8.2 -38.8 15 15 A Y H > S+ 0 0 84 -2,-0.3 4,-2.5 2,-0.2 5,-0.2 0.903 115.3 57.8 -62.1 -42.1 -5.1 8.5 -35.9 16 16 A E H > S+ 0 0 68 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.903 103.4 52.3 -59.0 -42.3 -8.0 9.1 -38.3 17 17 A D H > S+ 0 0 38 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.896 110.7 48.4 -57.8 -42.3 -7.3 5.7 -40.0 18 18 A A H X S+ 0 0 0 -4,-1.3 4,-2.4 2,-0.2 -2,-0.2 0.894 111.8 48.2 -67.4 -40.8 -7.5 4.0 -36.6 19 19 A Y H X S+ 0 0 61 -4,-2.5 4,-3.5 2,-0.2 -2,-0.2 0.941 111.0 52.2 -64.8 -43.2 -10.7 5.7 -35.6 20 20 A R H X S+ 0 0 114 -4,-2.7 4,-2.9 1,-0.2 5,-0.2 0.916 111.4 44.8 -60.4 -47.0 -12.2 4.8 -39.0 21 21 A I H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 5,-0.3 0.934 113.9 50.4 -62.0 -44.8 -11.3 1.1 -38.7 22 22 A S H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.952 113.3 47.3 -56.1 -51.9 -12.6 1.1 -35.1 23 23 A N H X S+ 0 0 42 -4,-3.5 4,-2.7 2,-0.2 5,-0.2 0.923 111.1 48.1 -52.6 -56.3 -15.8 2.7 -36.3 24 24 A I H X S+ 0 0 29 -4,-2.9 4,-1.2 1,-0.2 -1,-0.2 0.895 113.8 47.7 -58.6 -43.3 -16.4 0.4 -39.2 25 25 A L H <>S+ 0 0 0 -4,-2.6 5,-2.7 -5,-0.2 6,-0.8 0.896 112.0 50.3 -65.5 -40.0 -15.8 -2.7 -37.1 26 26 A L H ><5S+ 0 0 6 -4,-2.3 3,-2.1 -5,-0.3 -2,-0.2 0.929 108.1 50.9 -64.3 -44.7 -18.1 -1.4 -34.3 27 27 A E H 3<5S+ 0 0 136 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.772 110.1 51.8 -69.2 -21.2 -21.0 -0.6 -36.6 28 28 A N T 3<5S- 0 0 77 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.312 110.7-124.3 -90.9 6.7 -20.6 -4.2 -38.0 29 29 A K T < 5S+ 0 0 82 -3,-2.1 -3,-0.2 2,-0.1 -2,-0.1 0.820 76.2 126.4 55.1 31.1 -20.8 -5.6 -34.5 30 30 A L S S-C 49 0A 36 3,-2.7 3,-1.6 -2,-0.4 -2,-0.0 -0.993 73.5 -5.6-134.3 131.7 12.8 -0.9 -46.8 47 47 A E T 3 S- 0 0 105 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.906 129.6 -58.1 54.0 42.7 15.0 -1.1 -49.8 48 48 A D T 3 S+ 0 0 166 1,-0.2 2,-0.3 -3,-0.0 -1,-0.3 0.613 118.8 98.5 64.8 15.9 17.9 -2.2 -47.6 49 49 A E E < S- C 0 46A 48 -3,-1.6 -3,-2.7 -5,-0.0 2,-0.5 -0.939 78.0-108.7-127.1 158.6 17.8 0.9 -45.3 50 50 A I E - C 0 45A 46 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.732 40.7-177.7 -89.6 124.2 16.2 1.3 -41.9 51 51 A H E - C 0 44A 82 -7,-3.4 -7,-2.3 -2,-0.5 2,-0.3 -0.847 9.8-169.8-118.9 157.9 13.1 3.5 -41.9 52 52 A N E + C 0 43A 76 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.997 7.5 170.3-143.5 146.6 10.8 4.8 -39.3 53 53 A N E - C 0 42A 54 -11,-1.8 -11,-2.7 -2,-0.3 2,-0.4 -0.932 36.4 -98.1-145.1 171.6 7.5 6.5 -39.2 54 54 A T E + C 0 41A 87 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.751 47.4 162.2 -94.7 140.8 4.8 7.5 -36.7 55 55 A E E - C 0 40A 13 -15,-2.8 -15,-2.7 -2,-0.4 2,-0.4 -0.856 35.7-116.6-140.5 173.7 1.7 5.3 -36.4 56 56 A C E -A 12 0A 6 -44,-2.3 -44,-2.4 -2,-0.3 2,-0.3 -0.940 25.0-148.9-110.5 145.5 -1.2 4.5 -34.2 57 57 A A E -AC 11 37A 0 -20,-2.7 -20,-2.9 -2,-0.4 2,-0.4 -0.852 11.3-158.3-106.9 151.4 -1.6 1.1 -32.7 58 58 A I E -AC 10 36A 0 -48,-2.7 -48,-1.6 -2,-0.3 2,-0.5 -0.997 13.5-160.9-131.5 135.6 -5.0 -0.5 -31.9 59 59 A I E -AC 9 35A 25 -24,-2.2 -24,-2.9 -2,-0.4 2,-0.4 -0.972 19.5-166.9-105.8 123.0 -6.1 -3.2 -29.6 60 60 A L E -AC 8 34A 0 -52,-3.3 -52,-2.8 -2,-0.5 2,-0.5 -0.884 6.0-149.7-111.3 138.4 -9.5 -4.6 -30.7 61 61 A K E +AC 7 33A 6 -28,-2.3 -29,-3.1 -2,-0.4 -28,-0.9 -0.942 32.3 131.0-116.1 128.9 -11.6 -6.8 -28.6 62 62 A T E -A 6 0A 0 -56,-2.2 -56,-2.8 -2,-0.5 2,-0.3 -0.822 54.4 -76.9-150.9-173.4 -14.1 -9.5 -29.8 63 63 A T E > -A 5 0A 4 -58,-0.3 3,-2.0 -2,-0.2 4,-0.4 -0.705 44.4-111.6 -95.0 156.5 -15.1 -13.1 -29.4 64 64 A N G > S+ 0 0 72 -60,-2.9 3,-0.6 1,-0.3 4,-0.4 0.721 112.9 60.0 -61.9 -25.5 -13.1 -15.9 -30.9 65 65 A D G 3 S+ 0 0 102 -61,-0.2 4,-0.3 1,-0.2 -1,-0.3 0.611 105.5 50.6 -78.3 -8.9 -15.6 -16.9 -33.5 66 66 A L G <> S+ 0 0 28 -3,-2.0 4,-3.1 2,-0.1 5,-0.2 0.484 82.2 94.1-104.8 -3.1 -15.4 -13.5 -35.1 67 67 A V H <> S+ 0 0 13 -3,-0.6 4,-2.9 -4,-0.4 5,-0.2 0.909 87.4 44.4 -58.8 -48.0 -11.6 -13.2 -35.4 68 68 A Q H > S+ 0 0 101 -4,-0.4 4,-2.8 2,-0.2 5,-0.2 0.941 115.4 48.3 -65.0 -43.6 -11.3 -14.4 -38.9 69 69 A H H > S+ 0 0 120 -4,-0.3 4,-1.9 1,-0.2 -2,-0.2 0.923 114.5 46.8 -62.4 -43.1 -14.3 -12.2 -40.1 70 70 A A H X S+ 0 0 0 -4,-3.1 4,-2.6 2,-0.2 -1,-0.2 0.897 112.6 49.3 -66.8 -41.0 -12.8 -9.2 -38.3 71 71 A T H X S+ 0 0 2 -4,-2.9 4,-2.7 -5,-0.2 -2,-0.2 0.949 111.4 48.8 -62.4 -46.5 -9.3 -9.9 -39.7 72 72 A N H X S+ 0 0 94 -4,-2.8 4,-1.8 1,-0.2 -1,-0.2 0.878 112.9 49.0 -58.9 -39.1 -10.7 -10.2 -43.3 73 73 A K H X S+ 0 0 70 -4,-1.9 4,-1.6 -5,-0.2 -1,-0.2 0.933 109.7 50.0 -68.4 -44.4 -12.6 -7.0 -42.8 74 74 A I H X S+ 0 0 0 -4,-2.6 4,-1.6 1,-0.2 3,-0.2 0.906 109.8 52.3 -60.4 -41.7 -9.6 -5.1 -41.5 75 75 A Q H < S+ 0 0 47 -4,-2.7 3,-0.2 1,-0.2 -1,-0.2 0.911 108.3 51.3 -61.3 -42.1 -7.5 -6.3 -44.5 76 76 A A H < S+ 0 0 85 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.826 120.2 32.4 -65.8 -32.7 -10.2 -5.1 -46.9 77 77 A I H < S+ 0 0 26 -4,-1.6 -1,-0.2 -3,-0.2 -2,-0.2 0.530 89.7 115.8-106.6 -5.1 -10.4 -1.5 -45.5 78 78 A H < - 0 0 15 -4,-1.6 -66,-0.1 -3,-0.2 -3,-0.0 -0.372 63.0-137.7 -69.9 137.8 -6.8 -1.0 -44.3 79 79 A P S S+ 0 0 59 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.845 85.3 78.1 -61.1 -32.9 -4.7 1.8 -45.9 80 80 A Y S S- 0 0 65 1,-0.1 -2,-0.1 4,-0.0 0, 0.0 -0.542 72.7-145.9 -79.1 143.3 -1.7 -0.5 -46.0 81 81 A D S S+ 0 0 138 1,-0.3 -1,-0.1 -2,-0.2 123,-0.1 0.878 102.5 31.4 -68.3 -40.2 -1.3 -3.2 -48.6 82 82 A T S S+ 0 0 60 122,-0.1 -1,-0.3 123,-0.0 2,-0.2 -0.725 84.9 175.1-120.0 80.1 0.4 -5.4 -46.1 83 83 A P - 0 0 3 0, 0.0 2,-0.8 0, 0.0 122,-0.2 -0.509 35.6-117.0 -80.5 152.6 -1.0 -4.5 -42.6 84 84 A A + 0 0 5 -73,-0.2 -73,-0.5 -2,-0.2 2,-0.5 -0.835 37.6 173.2 -82.3 113.0 -0.0 -6.3 -39.4 85 85 A I E +B 10 0A 0 -2,-0.8 117,-1.4 -75,-0.2 2,-0.4 -0.898 11.6 178.5-124.1 102.8 -3.3 -7.9 -38.2 86 86 A I E -BF 9 201A 0 -77,-2.8 -77,-3.0 -2,-0.5 2,-0.5 -0.875 18.5-149.9-119.1 132.9 -2.4 -10.0 -35.2 87 87 A T E -BF 8 200A 1 113,-2.9 112,-2.9 -2,-0.4 113,-1.2 -0.870 10.5-175.6-106.5 127.1 -4.5 -12.1 -33.0 88 88 A I E -B 7 0A 24 -81,-2.9 -81,-3.2 -2,-0.5 -2,-0.0 -0.985 13.6-152.0-120.5 127.1 -3.8 -12.8 -29.4 89 89 A D - 0 0 68 -2,-0.5 -83,-0.2 -83,-0.2 -2,-0.0 -0.881 17.5-140.0 -98.6 108.6 -6.0 -15.2 -27.4 90 90 A P - 0 0 18 0, 0.0 214,-0.2 0, 0.0 3,-0.1 -0.227 8.1-135.6 -59.1 154.8 -6.0 -14.3 -23.7 91 91 A T S S- 0 0 81 212,-2.0 2,-0.3 1,-0.3 213,-0.2 0.746 80.6 -2.6 -84.6 -22.9 -5.9 -17.2 -21.3 92 92 A N E -G 303 0A 66 211,-1.3 211,-3.1 -88,-0.0 2,-0.3 -0.996 55.1-178.7-160.7 155.0 -8.6 -15.6 -19.1 93 93 A A E -G 302 0A 4 -2,-0.3 209,-0.2 209,-0.2 2,-0.1 -0.975 42.8 -84.0-150.0 162.2 -10.8 -12.6 -18.4 94 94 A N > - 0 0 24 207,-1.1 4,-1.9 -2,-0.3 3,-0.5 -0.408 39.7-122.6 -64.9 140.4 -13.3 -11.5 -15.8 95 95 A D H > S+ 0 0 122 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.873 106.8 55.9 -53.9 -48.3 -16.9 -12.8 -16.4 96 96 A K H > S+ 0 0 54 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.884 111.6 46.0 -56.7 -37.0 -18.7 -9.5 -16.5 97 97 A F H > S+ 0 0 6 -3,-0.5 4,-2.7 2,-0.2 -1,-0.2 0.886 110.5 50.4 -74.3 -40.5 -16.4 -8.4 -19.3 98 98 A I H X S+ 0 0 14 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.908 112.0 50.4 -61.2 -41.6 -16.6 -11.6 -21.4 99 99 A Q H X S+ 0 0 81 -4,-2.7 4,-2.9 2,-0.2 -2,-0.2 0.915 111.0 48.6 -57.9 -47.5 -20.4 -11.2 -21.1 100 100 A W H X S+ 0 0 77 -4,-1.9 4,-2.4 -5,-0.2 5,-0.2 0.940 110.1 49.4 -63.9 -46.3 -20.2 -7.7 -22.3 101 101 A V H X S+ 0 0 0 -4,-2.7 4,-1.3 1,-0.2 -1,-0.2 0.920 113.5 48.9 -61.3 -42.4 -18.0 -8.4 -25.3 102 102 A N H X S+ 0 0 17 -4,-2.4 4,-1.8 1,-0.2 3,-0.4 0.929 111.2 47.7 -59.2 -49.2 -20.4 -11.2 -26.2 103 103 A D H < S+ 0 0 99 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.840 111.0 52.3 -64.7 -35.0 -23.6 -9.0 -25.9 104 104 A C H < S+ 0 0 35 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.807 119.1 33.6 -69.2 -30.5 -22.0 -6.2 -27.9 105 105 A T H < S+ 0 0 7 -4,-1.3 2,-0.3 -3,-0.4 -2,-0.2 0.585 89.8 106.0-109.9 -9.3 -21.0 -8.5 -30.8 106 106 A A < 0 0 53 -4,-1.8 -76,-0.0 -5,-0.1 -77,-0.0 -0.533 360.0 360.0 -75.6 132.3 -23.8 -11.1 -31.0 107 107 A L 0 0 216 -2,-0.3 -1,-0.1 -78,-0.0 -2,-0.1 -0.442 360.0 360.0 -65.9 360.0 -26.3 -10.9 -33.8 108 !* 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 0.0 109 1 B S 0 0 54 0, 0.0 98,-0.1 0, 0.0 99,-0.1 0.000 360.0 360.0 360.0 24.3 5.6 -17.6 -45.0 110 2 B M + 0 0 88 97,-0.1 2,-0.3 96,-0.1 97,-0.1 0.887 360.0 66.5 -70.9 -41.8 6.5 -20.9 -43.5 111 3 B K S S- 0 0 91 95,-0.2 99,-0.1 96,-0.1 98,-0.1 -0.620 80.4-117.6 -96.4 141.0 7.3 -19.9 -39.9 112 4 B N - 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