==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER UNKNOWN FUNCTION 16-JUL-07 2QML . COMPND 2 MOLECULE: BH2621 PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS HALODURANS; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 193 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9389.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 137 71.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 1.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 45 23.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 1.0 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 . 13 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 47 24.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.6 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 1 0 0 1 0 1 0 0 2 1 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 0 1 2 1 1 1 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 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 5 A D 0 0 115 0, 0.0 2,-0.1 0, 0.0 65,-0.1 0.000 360.0 360.0 360.0 5.5 66.7 67.9 30.3 2 6 A K - 0 0 85 1,-0.1 2,-0.3 63,-0.1 64,-0.1 -0.407 360.0-105.2 -82.1 149.0 67.0 64.1 30.3 3 7 A L - 0 0 23 79,-0.2 -1,-0.1 -2,-0.1 126,-0.1 -0.534 45.2-123.7 -68.6 126.4 64.2 61.6 30.2 4 8 A A - 0 0 59 -2,-0.3 -1,-0.1 124,-0.2 15,-0.0 -0.424 20.1-104.9 -75.1 150.7 63.9 60.2 33.7 5 9 A P + 0 0 76 0, 0.0 2,-0.3 0, 0.0 15,-0.2 -0.306 46.1 177.9 -65.6 153.2 64.0 56.5 34.6 6 10 A F E -A 19 0A 30 13,-1.7 13,-3.0 2,-0.0 2,-0.4 -0.980 25.0-152.8-155.7 159.2 60.7 54.8 35.5 7 11 A E E +A 18 0A 123 -2,-0.3 2,-0.3 11,-0.2 11,-0.2 -0.983 21.5 170.0-138.6 128.5 59.1 51.5 36.4 8 12 A V E -A 17 0A 44 9,-2.8 9,-3.4 -2,-0.4 2,-0.4 -0.937 30.6-125.3-134.7 155.9 55.5 50.6 35.6 9 13 A F E -A 16 0A 121 -2,-0.3 2,-0.5 7,-0.2 7,-0.2 -0.821 18.5-155.3 -92.8 139.4 53.3 47.5 35.8 10 14 A D E >> -A 15 0A 3 5,-2.9 5,-1.7 -2,-0.4 4,-1.1 -0.948 6.6-170.5-116.5 111.9 51.5 46.6 32.6 11 15 A H T 45S+ 0 0 88 -2,-0.5 -1,-0.1 3,-0.2 5,-0.0 0.710 80.2 65.1 -75.4 -20.1 48.4 44.6 33.4 12 16 A V T 45S+ 0 0 48 1,-0.2 -1,-0.2 3,-0.1 177,-0.0 0.936 120.0 20.8 -68.6 -48.9 47.8 43.6 29.8 13 17 A V T 45S- 0 0 39 -3,-0.2 -2,-0.2 2,-0.1 -1,-0.2 0.468 105.6-127.9 -94.2 -5.7 51.0 41.5 29.4 14 18 A N T <5 + 0 0 111 -4,-1.1 2,-0.3 1,-0.2 -3,-0.2 0.953 64.2 126.4 56.2 54.1 51.2 41.1 33.2 15 19 A K E < -A 10 0A 71 -5,-1.7 -5,-2.9 2,-0.0 2,-0.5 -0.967 64.7-117.3-137.4 155.3 54.8 42.3 33.4 16 20 A K E -A 9 0A 97 -2,-0.3 57,-2.9 -7,-0.2 2,-0.5 -0.841 31.0-159.9 -88.3 124.7 56.9 44.9 35.2 17 21 A L E +AB 8 72A 1 -9,-3.4 -9,-2.8 -2,-0.5 2,-0.4 -0.936 13.2 178.4-107.8 127.1 58.4 47.3 32.7 18 22 A S E -AB 7 71A 29 53,-2.1 53,-2.7 -2,-0.5 2,-0.4 -0.994 12.5-167.4-138.1 139.1 61.4 49.3 33.8 19 23 A F E +AB 6 70A 4 -13,-3.0 -13,-1.7 -2,-0.4 2,-0.3 -0.981 12.5 173.6-124.1 128.5 63.6 51.8 32.0 20 24 A R E - B 0 69A 97 49,-2.3 49,-2.4 -2,-0.4 2,-0.1 -0.915 38.1 -89.7-132.0 159.6 67.0 53.1 33.2 21 25 A H E - B 0 68A 76 -2,-0.3 47,-0.3 47,-0.2 2,-0.1 -0.396 44.7-116.3 -66.2 136.5 69.7 55.3 32.0 22 26 A V - 0 0 8 45,-2.6 2,-0.3 -2,-0.1 45,-0.2 -0.471 35.0-172.2 -66.5 148.6 72.4 53.5 30.0 23 27 A T > - 0 0 61 -2,-0.1 3,-2.0 1,-0.0 4,-0.1 -0.879 42.0 -97.1-132.9 171.2 75.9 53.6 31.5 24 28 A X G > S+ 0 0 66 1,-0.3 3,-1.5 -2,-0.3 4,-0.2 0.721 117.8 72.0 -65.1 -18.2 79.4 52.5 30.2 25 29 A D G 3 S+ 0 0 144 1,-0.3 3,-0.3 2,-0.1 -1,-0.3 0.632 90.9 60.8 -68.3 -13.7 78.9 49.2 32.1 26 30 A D G <> S+ 0 0 13 -3,-2.0 4,-2.8 1,-0.2 5,-0.3 0.454 73.6 101.6 -90.9 2.8 76.3 48.4 29.5 27 31 A V H <> S+ 0 0 8 -3,-1.5 4,-2.5 1,-0.2 -1,-0.2 0.825 79.9 47.1 -62.7 -42.3 78.8 48.5 26.6 28 32 A D H > S+ 0 0 95 -3,-0.3 4,-1.9 -4,-0.2 -1,-0.2 0.905 116.0 45.2 -65.0 -43.1 79.3 44.7 26.2 29 33 A X H > S+ 0 0 52 -4,-0.3 4,-2.0 2,-0.2 -2,-0.2 0.935 115.5 45.8 -64.4 -47.2 75.6 44.0 26.3 30 34 A L H X S+ 0 0 2 -4,-2.8 4,-2.4 2,-0.2 -2,-0.2 0.902 110.0 55.2 -64.1 -41.8 74.7 46.8 23.9 31 35 A H H < S+ 0 0 36 -4,-2.5 4,-0.5 -5,-0.3 -1,-0.2 0.911 107.2 50.9 -56.5 -42.5 77.6 45.8 21.6 32 36 A S H >< S+ 0 0 63 -4,-1.9 3,-1.3 1,-0.2 -2,-0.2 0.932 109.1 50.3 -61.8 -44.8 76.1 42.2 21.4 33 37 A W H >< S+ 0 0 12 -4,-2.0 3,-1.7 1,-0.3 -2,-0.2 0.898 104.8 58.0 -60.9 -39.1 72.6 43.6 20.6 34 38 A X T 3< S+ 0 0 2 -4,-2.4 11,-0.4 1,-0.3 -1,-0.3 0.575 102.9 55.2 -65.7 -14.9 74.2 45.7 17.8 35 39 A H T < S+ 0 0 75 -3,-1.3 -1,-0.3 -4,-0.5 2,-0.2 0.313 80.6 116.7 -97.8 2.7 75.5 42.5 16.2 36 40 A E S X> S- 0 0 36 -3,-1.7 4,-2.4 -4,-0.2 3,-1.7 -0.559 70.7-129.4 -72.9 141.1 72.0 40.9 16.1 37 41 A E T 34 S+ 0 0 153 1,-0.3 -1,-0.1 -2,-0.2 -4,-0.0 0.807 107.5 53.3 -61.9 -32.8 70.9 40.1 12.5 38 42 A H T 34 S+ 0 0 60 70,-0.2 -1,-0.3 1,-0.1 4,-0.1 0.603 115.4 41.0 -76.5 -13.0 67.5 41.8 13.1 39 43 A V T X> S+ 0 0 4 -3,-1.7 4,-1.9 -6,-0.2 3,-1.5 0.828 96.7 74.3 -99.0 -40.3 69.2 45.0 14.3 40 44 A I H 3X S+ 0 0 28 -4,-2.4 4,-2.3 1,-0.3 6,-0.1 0.825 91.5 54.6 -47.9 -49.1 72.2 45.4 11.9 41 45 A P H 34 S+ 0 0 55 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.796 118.2 34.7 -62.0 -25.6 70.3 46.6 8.8 42 46 A Y H <4 S+ 0 0 64 -3,-1.5 -2,-0.2 -4,-0.1 -3,-0.1 0.679 129.6 30.1 -99.9 -25.0 68.7 49.5 10.6 43 47 A W H < S- 0 0 50 -4,-1.9 -3,-0.2 -3,-0.1 -9,-0.1 0.731 76.7-156.9-107.8 -32.9 71.4 50.5 13.1 44 48 A K < + 0 0 92 -4,-2.3 -4,-0.1 -5,-0.4 -9,-0.1 0.861 52.2 125.2 57.0 39.3 74.6 49.7 11.2 45 49 A L + 0 0 30 -11,-0.4 2,-2.2 2,-0.1 -11,-0.1 0.005 16.8 128.6-119.0 29.7 76.6 49.5 14.5 46 50 A N + 0 0 74 -6,-0.1 -11,-0.1 -11,-0.1 3,-0.1 -0.560 45.8 133.4 -82.6 74.5 78.0 46.0 14.0 47 51 A I - 0 0 45 -2,-2.2 5,-0.1 1,-0.1 -2,-0.1 -0.774 64.6 -69.0-123.2 164.3 81.5 47.4 14.7 48 52 A P > - 0 0 78 0, 0.0 4,-2.7 0, 0.0 3,-0.5 -0.195 45.4-116.8 -55.2 145.1 84.5 46.4 16.9 49 53 A L H > S+ 0 0 51 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.881 114.2 59.1 -51.2 -41.0 83.9 46.7 20.7 50 54 A V H > S+ 0 0 87 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.889 111.3 40.8 -58.1 -41.6 86.7 49.4 20.9 51 55 A D H > S+ 0 0 69 -3,-0.5 4,-2.4 2,-0.2 -1,-0.2 0.901 111.7 54.7 -73.8 -44.2 84.8 51.6 18.4 52 56 A Y H X S+ 0 0 0 -4,-2.7 4,-3.0 1,-0.2 5,-0.2 0.907 106.3 54.2 -57.2 -41.1 81.4 50.9 20.0 53 57 A K H X S+ 0 0 89 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.930 109.2 47.3 -55.1 -47.7 82.8 52.0 23.3 54 58 A K H X S+ 0 0 130 -4,-1.4 4,-1.8 1,-0.2 -1,-0.2 0.860 114.3 47.7 -64.5 -40.4 83.9 55.4 21.8 55 59 A H H X S+ 0 0 42 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.934 111.2 48.8 -65.4 -49.0 80.5 55.8 20.2 56 60 A L H X S+ 0 0 0 -4,-3.0 4,-2.6 1,-0.2 -2,-0.2 0.928 110.7 52.1 -59.6 -43.6 78.5 55.0 23.3 57 61 A Q H X S+ 0 0 98 -4,-2.6 4,-1.4 -5,-0.2 -1,-0.2 0.923 109.3 49.6 -57.0 -43.5 80.6 57.4 25.3 58 62 A T H < S+ 0 0 92 -4,-1.8 3,-0.4 1,-0.2 -1,-0.2 0.933 112.3 47.3 -63.8 -45.2 80.0 60.2 22.9 59 63 A F H >< S+ 0 0 53 -4,-2.4 3,-1.3 1,-0.2 -2,-0.2 0.876 108.3 55.3 -66.3 -35.2 76.2 59.6 22.9 60 64 A L H 3< S+ 0 0 42 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.788 109.2 47.7 -68.3 -25.9 76.2 59.4 26.7 61 65 A N T 3< S+ 0 0 125 -4,-1.4 2,-0.5 -3,-0.4 -1,-0.3 0.345 88.7 109.0 -92.9 4.4 77.8 62.9 26.8 62 66 A D X - 0 0 44 -3,-1.3 3,-0.9 -4,-0.2 -3,-0.0 -0.738 56.3-157.6 -88.4 123.7 75.3 64.3 24.1 63 67 A D T 3 S+ 0 0 131 -2,-0.5 -1,-0.1 1,-0.2 -4,-0.0 0.590 82.3 63.9 -84.1 -12.7 72.8 66.7 25.7 64 68 A H T 3 S+ 0 0 26 23,-0.1 20,-1.9 19,-0.1 2,-0.3 0.466 104.9 48.8 -87.7 -1.2 70.0 66.5 23.2 65 69 A Q E < - C 0 83A 8 -3,-0.9 2,-0.4 18,-0.2 18,-0.2 -0.945 60.1-148.2-142.1 159.7 69.3 62.8 24.0 66 70 A T E - C 0 82A 10 16,-2.4 16,-2.8 -2,-0.3 2,-0.5 -0.993 16.7-151.6-123.4 126.8 68.7 60.2 26.7 67 71 A L E + C 0 81A 6 -2,-0.4 -45,-2.6 14,-0.2 2,-0.3 -0.912 22.7 179.4 -98.5 130.4 69.9 56.6 26.2 68 72 A X E -BC 21 80A 0 12,-2.5 12,-2.4 -2,-0.5 2,-0.5 -0.950 28.5-141.9-135.2 154.9 67.9 53.9 28.1 69 73 A V E -BC 20 79A 2 -49,-2.4 -49,-2.3 -2,-0.3 2,-0.4 -0.932 21.7-153.6-104.5 132.8 67.7 50.2 28.6 70 74 A G E -BC 19 78A 0 8,-2.1 7,-2.7 -2,-0.5 8,-1.3 -0.896 14.3-169.9-108.9 138.8 64.2 48.8 28.9 71 75 A A E -BC 18 76A 8 -53,-2.7 -53,-2.1 -2,-0.4 2,-0.5 -0.911 19.9-146.4-129.4 151.3 63.6 45.6 30.8 72 76 A I E > S-BC 17 75A 5 3,-1.9 3,-2.0 -2,-0.3 -55,-0.2 -0.990 91.8 -13.6-120.2 119.1 60.7 43.2 31.4 73 77 A N T 3 S- 0 0 86 -57,-2.9 -1,-0.2 -2,-0.5 -56,-0.1 0.878 131.8 -54.7 53.1 40.8 60.6 41.7 34.8 74 78 A G T 3 S+ 0 0 50 -58,-0.4 -1,-0.3 1,-0.2 -57,-0.1 0.166 109.1 123.2 82.8 -13.9 64.1 43.0 35.3 75 79 A V E < -C 72 0A 62 -3,-2.0 -3,-1.9 1,-0.0 2,-0.2 -0.705 61.7-131.9 -84.8 119.0 65.7 41.4 32.2 76 80 A P E +C 71 0A 43 0, 0.0 -5,-0.3 0, 0.0 3,-0.1 -0.496 46.8 145.0 -71.8 131.0 67.2 44.1 30.0 77 81 A X E + 0 0 0 -7,-2.7 31,-2.0 1,-0.2 2,-0.3 0.364 48.8 55.6-152.7 9.8 66.1 43.5 26.4 78 82 A S E -CD 70 107A 0 -8,-1.3 -8,-2.1 29,-0.3 2,-0.4 -0.995 54.7-150.6-152.2 150.5 65.7 46.9 24.6 79 83 A Y E -CD 69 106A 0 27,-2.5 27,-1.8 -2,-0.3 2,-0.4 -0.975 17.1-172.1-126.2 141.2 67.6 50.0 23.8 80 84 A W E -CD 68 105A 1 -12,-2.4 -12,-2.5 -2,-0.4 2,-0.5 -0.980 18.1-162.8-140.1 136.1 66.1 53.5 23.4 81 85 A E E -CD 67 104A 8 23,-2.4 23,-2.1 -2,-0.4 2,-0.5 -0.970 14.1-170.4-119.4 114.1 67.3 56.9 22.3 82 86 A S E +CD 66 103A 7 -16,-2.8 -16,-2.4 -2,-0.5 2,-0.3 -0.894 19.7 169.8-100.4 126.6 64.9 59.7 23.3 83 87 A Y E -CD 65 102A 3 19,-2.0 19,-2.6 -2,-0.5 2,-0.5 -0.909 39.8-109.3-143.2 161.1 65.7 63.1 21.8 84 88 A W E > - D 0 101A 47 -20,-1.9 3,-0.8 -2,-0.3 17,-0.3 -0.812 24.5-144.8 -86.2 127.0 64.7 66.7 21.1 85 89 A V G > S+ 0 0 0 15,-2.2 3,-2.7 -2,-0.5 6,-0.7 0.912 93.7 67.9 -58.4 -41.5 63.8 67.2 17.5 86 90 A K G 3 S+ 0 0 98 14,-0.5 -1,-0.2 12,-0.4 13,-0.1 0.787 107.6 37.3 -53.2 -33.9 65.3 70.8 17.5 87 91 A E G < S+ 0 0 95 -3,-0.8 -1,-0.3 -23,-0.1 2,-0.3 0.241 105.9 89.6-102.8 15.0 68.8 69.5 18.0 88 92 A D S X S- 0 0 26 -3,-2.7 3,-1.5 -4,-0.1 4,-0.3 -0.746 84.6-115.0-113.6 156.8 68.4 66.5 15.7 89 93 A I G > S+ 0 0 74 -2,-0.3 3,-1.8 1,-0.2 4,-0.2 0.824 110.9 68.7 -55.1 -31.3 69.0 65.9 12.0 90 94 A I G > S+ 0 0 0 1,-0.3 3,-2.1 2,-0.2 4,-0.4 0.769 80.3 77.1 -68.6 -20.0 65.2 65.2 11.6 91 95 A A G X S+ 0 0 14 -3,-1.5 3,-0.6 -6,-0.7 5,-0.4 0.741 86.2 63.6 -55.5 -29.2 64.4 68.9 12.3 92 96 A N G < S+ 0 0 132 -3,-1.8 -1,-0.3 -4,-0.3 -2,-0.2 0.586 97.7 56.4 -71.5 -10.6 65.6 69.7 8.7 93 97 A Y G < S+ 0 0 60 -3,-2.1 -1,-0.2 -4,-0.2 -2,-0.2 0.501 111.3 17.8-106.1 -7.4 62.8 67.6 7.2 94 98 A Y S < S- 0 0 17 -3,-0.6 2,-2.1 -4,-0.4 -1,-0.1 -0.972 87.8 -89.2-157.9 161.1 59.6 69.1 8.5 95 99 A P - 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