==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 25-FEB-11 3QVO . COMPND 2 MOLECULE: NMRA FAMILY PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: SHIGELLA FLEXNERI 2A; . AUTHOR M.E.CUFF,X.XU,H.CUI,A.EDWARDS,A.SAVCHENKO,A.JOACHIMIAK,MIDWE . 197 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10849.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 69.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 40 20.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 2.0 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 . 21 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 19 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 46 23.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 1 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 1 4 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 . 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 A H 0 0 145 0, 0.0 2,-0.1 0, 0.0 26,-0.0 0.000 360.0 360.0 360.0 149.9 -1.0 15.5 22.6 2 1 A X - 0 0 109 26,-0.1 2,-0.6 1,-0.0 26,-0.2 -0.496 360.0-126.6 -60.1 146.5 1.2 12.6 22.8 3 2 A K E -a 28 0A 52 24,-2.5 26,-2.6 -2,-0.1 2,-0.7 -0.944 20.5-149.7-105.3 118.4 3.9 12.9 20.2 4 3 A N E -a 29 0A 40 -2,-0.6 65,-2.7 24,-0.2 66,-2.0 -0.829 15.5-174.9 -99.1 112.4 4.1 9.8 18.0 5 4 A V E -ab 30 70A 0 24,-2.5 26,-3.2 -2,-0.7 2,-0.5 -0.917 10.6-157.1-111.6 126.9 7.5 9.0 16.7 6 5 A L E -ab 31 71A 0 64,-2.7 66,-3.0 -2,-0.5 2,-0.7 -0.936 5.0-160.7-104.3 122.6 8.1 6.1 14.2 7 6 A I E > -ab 32 72A 0 24,-3.2 26,-2.6 -2,-0.5 3,-0.5 -0.915 5.3-162.0-105.9 109.1 11.7 4.8 14.2 8 7 A L E 3 S+ab 33 73A 0 64,-2.8 66,-1.6 -2,-0.7 26,-0.2 -0.804 80.2 22.0 -90.9 130.6 12.4 2.9 11.0 9 8 A G T > S+ 0 0 25 24,-1.7 3,-2.1 -2,-0.5 6,-0.2 0.875 77.6 172.0 80.1 42.4 15.5 0.6 11.2 10 9 A A T < + 0 0 2 23,-2.1 24,-0.2 -3,-0.5 9,-0.1 0.654 66.3 65.6 -72.4 -14.0 15.1 0.6 15.0 11 10 A G T 3 S+ 0 0 46 22,-0.2 -1,-0.3 29,-0.1 2,-0.1 0.424 80.1 114.6 -81.3 2.3 17.8 -2.1 15.5 12 11 A G S <> S- 0 0 23 -3,-2.1 4,-1.7 62,-0.1 63,-0.0 -0.357 76.5-118.9 -73.5 157.4 20.4 0.3 14.2 13 12 A Q H > S+ 0 0 113 1,-0.2 4,-0.7 2,-0.2 -1,-0.1 0.799 114.2 44.0 -72.6 -34.6 23.3 1.6 16.3 14 13 A I H >> S+ 0 0 4 1,-0.2 4,-1.7 2,-0.2 3,-0.8 0.894 110.6 58.7 -69.3 -39.6 22.3 5.3 16.1 15 14 A A H 3> S+ 0 0 0 -6,-0.2 4,-3.1 1,-0.2 -2,-0.2 0.860 97.1 61.2 -54.4 -38.4 18.7 4.3 16.6 16 15 A R H 3X S+ 0 0 29 -4,-1.7 4,-1.6 1,-0.2 -1,-0.2 0.813 104.8 46.8 -64.1 -34.0 19.6 2.7 20.0 17 16 A H H < S+ 0 0 1 -4,-2.4 3,-1.4 -5,-0.2 -2,-0.2 0.665 90.6 84.9 -77.5 -13.6 13.3 8.9 24.2 23 22 A A T 3< S+ 0 0 35 -4,-0.8 24,-0.3 1,-0.3 23,-0.3 0.737 92.4 40.5 -68.5 -26.0 12.7 6.3 26.9 24 23 A D T 3 S+ 0 0 122 -3,-0.5 2,-1.0 -4,-0.4 -1,-0.3 0.359 85.7 102.0-106.5 7.9 12.1 8.7 29.8 25 24 A K X - 0 0 63 -3,-1.4 3,-1.3 1,-0.1 -1,-0.0 -0.809 55.1-169.0 -87.6 103.8 10.0 11.2 27.8 26 25 A Q T 3 S+ 0 0 184 -2,-1.0 -1,-0.1 1,-0.3 -3,-0.0 0.568 79.9 57.6 -79.6 -5.9 6.5 10.1 29.1 27 26 A T T 3 S+ 0 0 95 -25,-0.1 -24,-2.5 -3,-0.0 2,-0.4 0.282 93.1 80.8-105.5 8.6 4.7 12.2 26.4 28 27 A I E < -a 3 0A 6 -3,-1.3 2,-0.5 -26,-0.2 -24,-0.2 -0.919 61.2-161.0-103.3 141.1 6.3 10.5 23.4 29 28 A K E -a 4 0A 83 -26,-2.6 -24,-2.5 -2,-0.4 2,-0.5 -0.991 14.2-159.7-114.5 122.0 5.2 7.2 22.2 30 29 A Q E -ac 5 48A 0 17,-2.8 19,-1.8 -2,-0.5 2,-0.6 -0.883 6.1-157.5-108.3 125.6 7.9 5.6 20.1 31 30 A T E -ac 6 49A 2 -26,-3.2 -24,-3.2 -2,-0.5 2,-0.7 -0.902 9.6-154.4-101.4 124.7 7.1 2.9 17.6 32 31 A L E -ac 7 50A 1 17,-4.1 19,-2.4 -2,-0.6 2,-0.6 -0.871 10.5-170.5-111.6 104.8 10.1 0.8 16.8 33 32 A F E +ac 8 51A 1 -26,-2.6 -23,-2.1 -2,-0.7 -24,-1.7 -0.859 18.4 153.8-102.4 118.8 9.9 -0.8 13.4 34 33 A A E - c 0 52A 7 17,-2.4 19,-1.8 -2,-0.6 20,-0.1 -0.997 49.5-131.2-149.6 154.6 12.5 -3.4 12.6 35 34 A R S S+ 0 0 176 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.898 110.6 24.8 -66.7 -47.8 13.1 -6.5 10.4 36 35 A Q S > S+ 0 0 128 1,-0.1 3,-1.3 17,-0.1 -1,-0.3 -0.851 70.8 173.2-122.5 89.7 14.4 -8.5 13.3 37 36 A P G > S+ 0 0 29 0, 0.0 3,-2.1 0, 0.0 -1,-0.1 0.773 70.7 74.4 -72.8 -24.5 12.9 -7.0 16.4 38 37 A A G 3 S+ 0 0 90 1,-0.3 -3,-0.0 -3,-0.1 -2,-0.0 0.491 93.3 57.9 -66.9 -1.5 14.3 -9.8 18.7 39 38 A K G < S+ 0 0 153 -3,-1.3 2,-0.6 2,-0.1 -1,-0.3 -0.073 74.5 117.7-116.7 27.9 17.6 -8.0 18.2 40 39 A I S < S- 0 0 10 -3,-2.1 -29,-0.1 -6,-0.1 -30,-0.0 -0.907 77.2-109.5 -86.6 120.4 16.4 -4.7 19.6 41 40 A H - 0 0 160 -2,-0.6 -2,-0.1 1,-0.1 -1,-0.0 -0.179 54.4 -71.9 -51.8 140.6 18.6 -4.1 22.7 42 41 A K S S+ 0 0 159 2,-0.1 2,-0.1 -3,-0.0 -1,-0.1 -0.062 91.1 37.1 -92.5-179.8 16.8 -4.5 26.0 43 42 A P S S- 0 0 118 0, 0.0 3,-0.0 0, 0.0 -2,-0.0 0.907 75.0-129.3 -68.7 175.5 14.9 -3.6 28.2 44 43 A Y - 0 0 96 -2,-0.1 -2,-0.1 1,-0.1 4,-0.1 -0.796 24.3-115.2 -97.9 122.0 12.2 -2.2 26.1 45 44 A P > - 0 0 24 0, 0.0 3,-1.4 0, 0.0 -21,-0.1 -0.162 18.2-124.2 -55.1 151.2 11.1 1.2 27.2 46 45 A T T 3 S+ 0 0 144 1,-0.3 -22,-0.1 -23,-0.3 -23,-0.0 0.726 109.8 58.6 -74.1 -20.3 7.5 1.5 28.5 47 46 A N T 3 S+ 0 0 21 -24,-0.3 -17,-2.8 -18,-0.0 -1,-0.3 0.150 94.0 97.9 -91.6 22.5 6.7 4.2 25.9 48 47 A S E < -c 30 0A 27 -3,-1.4 2,-0.4 -19,-0.2 -17,-0.2 -0.741 51.4-164.0-115.8 153.6 7.6 1.8 23.0 49 48 A Q E -c 31 0A 98 -19,-1.8 -17,-4.1 -2,-0.3 2,-0.6 -0.993 17.3-149.6-130.8 129.4 5.8 -0.4 20.6 50 49 A I E -c 32 0A 56 -2,-0.4 2,-0.4 -19,-0.2 -17,-0.2 -0.913 15.8-174.8-110.8 116.3 7.9 -2.9 18.7 51 50 A I E -c 33 0A 46 -19,-2.4 -17,-2.4 -2,-0.6 2,-0.6 -0.928 21.2-135.3-114.9 128.5 6.7 -3.8 15.3 52 51 A X E +c 34 0A 148 -2,-0.4 2,-0.3 -19,-0.2 -17,-0.2 -0.757 51.6 122.0 -81.8 120.1 8.2 -6.4 13.0 53 52 A G - 0 0 10 -19,-1.8 2,-0.4 -2,-0.6 -17,-0.1 -0.941 53.5-129.7-177.2 160.9 8.5 -5.1 9.4 54 53 A D > - 0 0 51 -2,-0.3 3,-2.0 -19,-0.1 7,-0.3 -0.898 27.3-130.8-113.2 134.4 10.4 -4.3 6.4 55 54 A V T 3 S+ 0 0 9 -2,-0.4 6,-0.1 1,-0.3 -1,-0.1 0.762 109.1 59.2 -62.9 -20.5 10.1 -0.8 4.8 56 55 A L T 3 S+ 0 0 61 1,-0.1 2,-1.2 5,-0.1 -1,-0.3 0.504 83.1 86.8 -85.7 -1.8 9.6 -2.4 1.4 57 56 A N <> - 0 0 81 -3,-2.0 4,-2.3 1,-0.2 5,-0.2 -0.832 67.2-172.1 -89.6 97.5 6.6 -4.3 2.8 58 57 A H H > S+ 0 0 118 -2,-1.2 4,-2.5 1,-0.2 5,-0.2 0.830 77.9 53.3 -65.5 -39.8 4.3 -1.4 2.0 59 58 A A H > S+ 0 0 67 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.933 111.7 45.5 -59.6 -43.2 1.3 -2.8 3.8 60 59 A A H > S+ 0 0 20 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.913 113.1 50.5 -68.7 -42.2 3.3 -3.3 7.0 61 60 A L H X S+ 0 0 0 -4,-2.3 4,-1.7 -7,-0.3 -2,-0.2 0.943 108.7 50.8 -63.6 -46.1 4.8 0.2 6.7 62 61 A K H X S+ 0 0 38 -4,-2.5 4,-1.4 1,-0.2 3,-0.2 0.926 108.8 52.8 -57.2 -43.9 1.4 1.9 6.2 63 62 A Q H < S+ 0 0 141 -4,-2.2 3,-0.4 1,-0.2 -1,-0.2 0.919 113.1 43.4 -57.0 -43.1 0.0 0.1 9.3 64 63 A A H < S+ 0 0 6 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.735 110.4 57.4 -72.0 -27.3 2.9 1.4 11.4 65 64 A X H >< S+ 0 0 0 -4,-1.7 3,-1.8 -3,-0.2 -1,-0.2 0.690 77.4 113.2 -78.0 -24.9 2.7 4.8 9.8 66 65 A Q T 3< S+ 0 0 148 -4,-1.4 29,-0.1 -3,-0.4 25,-0.0 -0.305 88.3 3.8 -57.1 128.8 -1.0 5.4 10.8 67 66 A G T 3 S+ 0 0 47 27,-0.4 -1,-0.2 1,-0.2 -63,-0.2 0.499 94.5 142.6 80.4 4.5 -1.4 8.2 13.4 68 67 A Q < - 0 0 16 -3,-1.8 -1,-0.2 1,-0.1 -63,-0.2 -0.458 35.5-169.7 -83.5 153.6 2.4 9.2 13.5 69 68 A D S S+ 0 0 76 -65,-2.7 29,-0.7 1,-0.3 2,-0.4 0.726 72.9 25.2-106.4 -33.6 3.7 12.7 13.9 70 69 A I E -bd 5 98A 6 -66,-2.0 -64,-2.7 27,-0.1 2,-0.5 -0.999 62.7-155.5-144.2 129.4 7.4 12.3 13.2 71 70 A V E -bd 6 99A 0 27,-2.8 29,-2.9 -2,-0.4 2,-0.5 -0.932 5.3-169.1-109.2 131.2 9.3 9.7 11.2 72 71 A Y E -bd 7 100A 0 -66,-3.0 -64,-2.8 -2,-0.5 2,-0.5 -0.990 9.4-168.9-122.3 115.5 12.9 9.0 11.9 73 72 A A E +bd 8 101A 0 27,-2.8 29,-2.5 -2,-0.5 2,-0.3 -0.933 21.3 170.5-113.6 129.1 14.6 6.8 9.3 74 73 A N E + d 0 102A 21 -66,-1.6 2,-0.4 -2,-0.5 -62,-0.1 -0.788 29.5 175.6-133.8 77.2 18.0 5.3 9.8 75 74 A L - 0 0 10 27,-0.6 29,-0.3 -2,-0.3 2,-0.3 -0.758 8.1-173.2-102.2 140.4 17.9 3.0 6.7 76 75 A T + 0 0 107 -2,-0.4 2,-0.1 27,-0.1 29,-0.1 -0.805 30.4 16.2-124.6 161.0 20.6 0.8 5.3 77 76 A G S > S+ 0 0 53 -2,-0.3 3,-0.6 28,-0.2 -2,-0.0 -0.402 87.1 6.6 101.3-154.3 21.7 -1.4 2.5 78 77 A E T 3 S+ 0 0 168 1,-0.2 5,-0.1 -2,-0.1 -2,-0.1 -0.306 116.7 16.6 -69.2 148.2 20.6 -2.1 -1.0 79 78 A D T 3> + 0 0 75 1,-0.1 4,-2.6 3,-0.1 3,-0.3 0.821 63.4 163.8 68.0 38.1 18.0 -0.0 -2.8 80 79 A L H <> S+ 0 0 0 -3,-0.6 4,-2.6 1,-0.2 5,-0.1 0.791 75.4 56.9 -58.6 -25.5 18.0 2.9 -0.5 81 80 A D H > S+ 0 0 21 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.917 106.6 46.2 -70.9 -47.8 16.2 4.8 -3.2 82 81 A I H > S+ 0 0 80 -3,-0.3 4,-1.9 1,-0.2 -2,-0.2 0.904 113.9 51.5 -59.3 -42.3 13.3 2.4 -3.4 83 82 A Q H X S+ 0 0 20 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.919 109.1 47.9 -61.8 -49.2 13.2 2.4 0.4 84 83 A A H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.924 110.2 53.1 -58.6 -45.0 13.1 6.2 0.5 85 84 A N H X S+ 0 0 90 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.888 108.8 51.2 -57.0 -36.8 10.3 6.3 -2.1 86 85 A S H X S+ 0 0 3 -4,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.894 109.5 48.8 -70.7 -36.3 8.4 3.8 0.0 87 86 A V H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 5,-0.2 0.932 111.4 49.4 -68.9 -42.0 8.7 6.0 3.1 88 87 A I H X S+ 0 0 16 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.935 111.5 49.1 -63.2 -47.7 7.6 9.1 1.3 89 88 A A H X S+ 0 0 55 -4,-2.3 4,-2.7 2,-0.2 -1,-0.2 0.885 112.0 48.0 -56.5 -46.4 4.5 7.3 -0.2 90 89 A A H X S+ 0 0 9 -4,-2.1 4,-2.4 2,-0.2 6,-0.2 0.925 111.3 50.1 -66.8 -45.6 3.5 5.9 3.2 91 90 A X H <>S+ 0 0 0 -4,-2.7 5,-2.5 2,-0.2 4,-0.5 0.965 113.9 46.3 -53.3 -47.4 3.9 9.3 4.9 92 91 A K H ><5S+ 0 0 122 -4,-2.8 3,-1.0 1,-0.2 -2,-0.2 0.915 111.9 50.0 -66.3 -41.4 1.8 10.9 2.1 93 92 A A H 3<5S+ 0 0 83 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.848 116.6 42.0 -61.2 -39.8 -0.9 8.2 2.3 94 93 A C T 3<5S- 0 0 34 -4,-2.4 -27,-0.4 -5,-0.2 -1,-0.2 0.304 111.9-114.7 -97.2 12.3 -1.1 8.5 6.1 95 94 A D T < 5 + 0 0 127 -3,-1.0 2,-0.4 -4,-0.5 -3,-0.2 0.820 64.9 146.7 61.6 34.4 -1.0 12.4 6.2 96 95 A V < + 0 0 5 -5,-2.5 -1,-0.2 -6,-0.2 -2,-0.1 -0.870 21.0 175.4-101.8 135.8 2.3 12.5 8.1 97 96 A K + 0 0 110 -2,-0.4 31,-2.5 -28,-0.3 2,-0.6 0.683 46.7 84.1-110.3 -31.6 4.6 15.4 7.2 98 97 A R E +de 70 128A 8 -29,-0.7 -27,-2.8 29,-0.2 2,-0.4 -0.788 49.2 174.0 -99.6 116.6 7.8 15.4 9.4 99 98 A L E -de 71 129A 0 29,-2.1 31,-1.8 -2,-0.6 2,-0.5 -0.966 19.7-170.5-124.7 130.4 10.8 13.3 8.4 100 99 A I E -de 72 130A 1 -29,-2.9 -27,-2.8 -2,-0.4 2,-0.5 -0.991 21.3-174.5-115.0 117.7 14.3 13.0 9.8 101 100 A F E -de 73 131A 2 29,-2.6 31,-2.8 -2,-0.5 2,-0.5 -0.966 13.4-152.6-128.6 119.1 16.3 10.9 7.4 102 101 A V E -de 74 132A 1 -29,-2.5 2,-0.6 -2,-0.5 -27,-0.6 -0.780 5.9-168.9 -93.3 124.1 19.9 9.7 7.9 103 102 A L + 0 0 20 29,-2.9 2,-0.4 -2,-0.5 -27,-0.1 -0.906 25.1 149.1-114.5 106.1 22.1 9.1 5.0 104 103 A S - 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