==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 28-FEB-12 4AKQ . COMPND 2 MOLECULE: SPORE COAT PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR C.S.SILVA,Z.CHEN,P.DURAO,M.M.PEREIRA,S.TODOROVIC,P.HILDEBRAN . 505 2 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20648.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 324 64.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 41 8.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 129 25.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 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 . 70 13.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 12 2.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 1 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 RESIDUES PER ALPHA HELIX . 4 0 1 1 0 1 2 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 . 8 3 3 5 3 4 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 . 1 2 1 2 2 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 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 2 A T 0 0 140 0, 0.0 3,-0.1 0, 0.0 226,-0.0 0.000 360.0 360.0 360.0 169.9 17.5 -4.5 24.5 2 3 A L - 0 0 35 1,-0.1 2,-0.3 38,-0.0 40,-0.0 -0.310 360.0-103.3 -61.5 136.1 20.5 -3.3 26.5 3 4 A E - 0 0 108 1,-0.1 3,-0.5 2,-0.0 37,-0.2 -0.444 39.9-125.6 -66.0 123.8 20.7 0.5 26.9 4 5 A K S S+ 0 0 52 -2,-0.3 231,-0.1 1,-0.2 -1,-0.1 -0.411 77.8 11.6 -74.5 142.4 23.5 1.8 24.6 5 6 A F S S+ 0 0 19 230,-2.4 -1,-0.2 229,-0.1 230,-0.1 0.868 81.4 117.4 66.0 47.7 26.3 4.0 25.8 6 7 A V + 0 0 32 -3,-0.5 2,-0.4 229,-0.4 -2,-0.1 0.524 61.7 68.3-114.3 -12.2 26.1 3.6 29.6 7 8 A D S S- 0 0 23 228,-0.4 230,-2.5 227,-0.3 2,-0.2 -0.914 82.7-119.4-112.0 136.3 29.5 2.0 30.3 8 9 A A B -a 237 0A 52 -2,-0.4 230,-0.2 228,-0.2 -2,-0.0 -0.461 37.5-102.5 -68.7 139.7 32.9 3.6 29.9 9 10 A L - 0 0 11 228,-2.7 2,-0.2 -2,-0.2 222,-0.1 -0.475 35.9-132.6 -62.6 120.4 35.2 2.0 27.3 10 11 A P - 0 0 46 0, 0.0 223,-0.1 0, 0.0 -1,-0.1 -0.528 9.9-151.9 -71.5 144.8 37.9 -0.1 29.1 11 12 A I - 0 0 79 -2,-0.2 177,-0.1 177,-0.1 175,-0.0 -0.971 24.9-124.4-114.1 108.9 41.5 0.4 28.0 12 13 A P - 0 0 23 0, 0.0 44,-0.1 0, 0.0 3,-0.1 -0.288 28.4-112.8 -55.4 135.5 43.3 -2.9 28.6 13 14 A D - 0 0 135 1,-0.1 45,-1.7 44,-0.0 2,-0.4 -0.333 33.3-103.9 -63.0 150.4 46.4 -2.3 30.8 14 15 A T B -f 58 0B 57 43,-0.2 45,-0.2 1,-0.1 2,-0.1 -0.650 40.5-111.1 -77.6 132.2 49.8 -2.9 29.1 15 16 A L - 0 0 23 43,-2.7 45,-0.3 -2,-0.4 -1,-0.1 -0.405 26.7-140.0 -66.4 136.0 51.3 -6.2 30.2 16 17 A K - 0 0 173 -2,-0.1 -1,-0.1 43,-0.1 2,-0.0 -0.825 22.3-110.9 -97.5 137.7 54.5 -6.0 32.4 17 18 A P - 0 0 41 0, 0.0 10,-0.3 0, 0.0 3,-0.2 -0.340 7.5-145.0 -64.4 144.0 57.4 -8.4 31.8 18 19 A V S S+ 0 0 79 8,-2.4 2,-0.3 1,-0.3 9,-0.2 0.879 93.0 7.3 -70.9 -42.2 58.2 -11.1 34.4 19 20 A Q E S+G 26 0C 134 7,-1.6 7,-3.2 2,-0.0 -1,-0.3 -0.994 74.7 178.4-138.9 143.8 61.9 -10.5 33.5 20 21 A Q E +G 25 0C 121 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.970 9.1 153.5-150.8 132.9 63.5 -7.9 31.3 21 22 A S - 0 0 61 3,-2.6 -2,-0.0 -2,-0.3 3,-0.0 -0.801 59.7 -90.1-135.8-177.5 67.0 -7.0 30.2 22 23 A K S S+ 0 0 198 -2,-0.3 44,-0.2 1,-0.2 3,-0.1 0.799 127.4 42.0 -61.4 -29.6 68.6 -5.3 27.2 23 24 A E S S+ 0 0 128 1,-0.2 2,-0.3 42,-0.1 -1,-0.2 0.687 122.1 19.5 -94.9 -23.3 68.9 -8.8 25.6 24 25 A K - 0 0 96 41,-0.1 -3,-2.6 2,-0.0 2,-0.5 -0.988 50.5-157.6-156.8 135.3 65.6 -10.4 26.4 25 26 A T E -Gh 20 67C 3 41,-2.7 43,-2.9 -2,-0.3 2,-0.5 -0.983 19.1-164.8-115.0 128.3 62.0 -9.6 27.5 26 27 A Y E +Gh 19 68C 35 -7,-3.2 -8,-2.4 -2,-0.5 -7,-1.6 -0.952 8.0 179.8-122.4 121.5 60.1 -12.4 29.2 27 28 A Y E - h 0 69C 8 41,-3.0 43,-2.6 -2,-0.5 2,-0.4 -0.853 13.9-155.4-115.4 152.7 56.3 -12.5 29.7 28 29 A E E - h 0 70C 70 -2,-0.3 2,-0.4 41,-0.2 43,-0.2 -0.999 12.3-179.0-126.7 130.3 54.0 -15.0 31.3 29 30 A V E - h 0 71C 1 41,-2.4 43,-3.4 -2,-0.4 2,-0.5 -0.990 7.1-163.8-131.6 124.2 50.3 -15.2 30.3 30 31 A T E - h 0 72C 30 -2,-0.4 21,-2.1 41,-0.2 22,-0.6 -0.932 16.7-135.1-114.6 123.2 47.8 -17.7 31.9 31 32 A M E +Ih 50 73C 0 41,-3.4 43,-1.7 -2,-0.5 2,-0.3 -0.620 36.0 173.8 -72.8 125.1 44.4 -18.6 30.4 32 33 A E E -I 49 0C 67 17,-2.5 17,-2.8 -2,-0.4 2,-0.5 -0.984 37.1-120.0-136.9 144.3 41.8 -18.5 33.2 33 34 A E E +I 48 0C 73 41,-0.5 2,-0.3 -2,-0.3 15,-0.2 -0.768 50.3 159.8 -81.3 125.5 38.1 -18.8 33.5 34 35 A C E -I 47 0C 37 13,-2.8 13,-3.8 -2,-0.5 2,-0.4 -0.880 37.4-119.4-141.1 165.4 36.8 -15.6 35.1 35 36 A T E +I 46 0C 91 -2,-0.3 2,-0.3 11,-0.2 11,-0.2 -0.953 31.2 168.4-114.5 136.6 33.7 -13.5 35.5 36 37 A H E -I 45 0C 59 9,-2.2 9,-3.4 -2,-0.4 2,-0.6 -0.995 36.9-116.5-140.7 146.7 33.3 -9.9 34.2 37 38 A Q - 0 0 84 -2,-0.3 3,-0.1 7,-0.3 -2,-0.0 -0.739 23.8-173.3 -82.7 122.8 30.3 -7.6 33.9 38 39 A L S S+ 0 0 2 -2,-0.6 196,-3.3 5,-0.3 2,-0.3 0.569 70.0 15.8 -92.7 -12.0 29.9 -6.8 30.2 39 40 A H S > S- 0 0 0 3,-0.2 3,-2.0 194,-0.2 -1,-0.2 -0.974 78.0-110.4-161.0 147.3 27.2 -4.1 30.7 40 41 A R T 3 S+ 0 0 112 -2,-0.3 -1,-0.1 1,-0.3 -2,-0.0 0.840 116.8 45.0 -43.6 -44.2 25.7 -2.0 33.6 41 42 A D T 3 S+ 0 0 87 -38,-0.1 -1,-0.3 -3,-0.1 -4,-0.0 0.190 98.9 87.4 -97.0 14.9 22.5 -4.0 33.6 42 43 A L S < S- 0 0 17 -3,-2.0 -3,-0.2 157,-0.1 156,-0.1 -0.866 75.9-116.9-114.2 147.7 23.8 -7.5 33.4 43 44 A P - 0 0 58 0, 0.0 -5,-0.3 0, 0.0 -7,-0.1 -0.456 60.3 -73.4 -67.1 153.9 25.0 -10.1 36.0 44 45 A P - 0 0 78 0, 0.0 2,-0.4 0, 0.0 -7,-0.3 -0.173 51.3-130.7 -54.5 144.2 28.7 -11.0 35.6 45 46 A T E -I 36 0C 0 -9,-3.4 -9,-2.2 -3,-0.1 2,-0.4 -0.834 10.1-125.2-103.6 131.2 29.6 -13.2 32.6 46 47 A R E +I 35 0C 122 -2,-0.4 155,-0.4 -11,-0.2 2,-0.3 -0.644 45.9 165.3 -71.6 123.9 31.7 -16.3 32.8 47 48 A L E -I 34 0C 1 -13,-3.8 -13,-2.8 -2,-0.4 2,-0.5 -0.874 41.0-121.3-137.6 164.1 34.6 -15.9 30.3 48 49 A W E +I 33 0C 0 113,-2.5 2,-0.4 -2,-0.3 -15,-0.2 -0.967 42.9 175.5-108.6 124.3 37.9 -17.3 29.3 49 50 A G E > -I 32 0C 2 -17,-2.8 -17,-2.5 -2,-0.5 3,-1.8 -0.975 40.1-111.5-137.0 145.8 40.6 -14.7 29.5 50 51 A Y E > S-IJ 31 53C 0 3,-0.7 3,-1.6 112,-0.4 -19,-0.2 -0.628 115.9 -2.7 -67.9 123.7 44.4 -14.2 29.1 51 52 A N T 3 S- 0 0 54 -21,-2.1 -1,-0.3 -2,-0.4 -20,-0.2 0.757 132.4 -67.4 52.4 29.5 45.5 -13.4 32.6 52 53 A G T < S+ 0 0 5 -3,-1.8 2,-0.3 -22,-0.6 -1,-0.3 0.677 109.1 121.7 70.3 21.3 41.8 -13.7 33.5 53 54 A L B < -J 50 0C 78 -3,-1.6 -3,-0.7 -19,-0.0 -1,-0.2 -0.880 60.6-124.8-119.5 145.2 41.0 -10.5 31.4 54 55 A F S S+ 0 0 19 -2,-0.3 2,-0.2 -5,-0.2 111,-0.1 -0.924 105.4 22.7-131.6 110.6 38.7 -9.9 28.5 55 56 A P S S- 0 0 10 0, 0.0 110,-0.2 0, 0.0 -1,-0.1 0.588 110.9-114.1 -69.9 171.7 40.2 -8.7 26.3 56 57 A G - 0 0 0 108,-3.5 110,-0.5 106,-0.2 -5,-0.1 -0.123 47.1 -70.5 -63.3 167.4 43.7 -9.9 27.3 57 58 A P - 0 0 6 0, 0.0 2,-0.4 0, 0.0 -43,-0.2 -0.313 53.3-110.5 -58.6 142.6 46.4 -7.4 28.3 58 59 A T B -f 14 0B 5 -45,-1.7 -43,-2.7 107,-0.1 2,-0.5 -0.645 30.7-147.7 -74.3 129.9 47.8 -5.2 25.5 59 60 A I E -l 167 0D 0 107,-2.4 109,-3.2 -2,-0.4 2,-0.5 -0.897 11.6-165.9-103.6 125.1 51.4 -6.2 24.8 60 61 A E E +l 168 0D 74 -2,-0.5 2,-0.3 -45,-0.3 109,-0.2 -0.953 14.6 165.4-115.7 125.5 53.7 -3.5 23.6 61 62 A V E -l 169 0D 2 107,-2.7 109,-3.0 -2,-0.5 2,-0.3 -0.895 31.6-120.6-131.2 160.2 57.1 -4.2 22.0 62 63 A K E > -l 170 0D 122 -2,-0.3 3,-2.0 107,-0.2 109,-0.2 -0.715 45.4 -88.7 -93.3 154.6 59.7 -2.4 20.0 63 64 A R T 3 S+ 0 0 86 107,-2.3 76,-0.2 -2,-0.3 75,-0.1 -0.383 117.4 15.6 -55.2 137.2 60.8 -3.6 16.6 64 65 A N T 3 S+ 0 0 104 74,-2.9 2,-0.3 1,-0.3 -1,-0.3 0.469 88.7 149.7 70.5 3.7 63.6 -6.1 17.0 65 66 A E < - 0 0 19 -3,-2.0 2,-1.3 73,-0.3 -1,-0.3 -0.536 52.0-127.0 -68.8 130.7 62.8 -6.6 20.7 66 67 A N - 0 0 57 -2,-0.3 -41,-2.7 -44,-0.2 2,-0.4 -0.657 41.7-179.0 -83.0 90.8 63.7 -10.2 21.7 67 68 A V E -hK 25 136C 0 69,-2.0 69,-3.4 -2,-1.3 2,-0.4 -0.789 18.1-174.2-106.5 134.1 60.4 -11.2 23.2 68 69 A Y E -hK 26 135C 48 -43,-2.9 -41,-3.0 -2,-0.4 2,-0.4 -0.981 2.1-172.0-120.8 136.0 59.4 -14.5 24.9 69 70 A V E -hK 27 134C 0 65,-2.2 65,-2.6 -2,-0.4 2,-1.0 -0.977 13.8-154.6-127.6 119.4 55.9 -15.3 26.1 70 71 A K E -hK 28 133C 48 -43,-2.6 -41,-2.4 -2,-0.4 2,-0.6 -0.818 18.3-160.5 -86.9 101.1 55.1 -18.5 28.1 71 72 A W E -h 29 0C 3 -2,-1.0 2,-0.4 61,-0.8 -41,-0.2 -0.779 13.1-167.2 -85.6 121.8 51.4 -19.0 27.2 72 73 A M E -h 30 0C 34 -43,-3.4 -41,-3.4 -2,-0.6 2,-0.7 -0.880 19.6-140.8-119.8 143.4 49.8 -21.2 29.9 73 74 A N E +h 31 0C 2 -2,-0.4 48,-2.3 46,-0.3 49,-0.1 -0.902 33.1 153.1-101.4 112.7 46.6 -23.1 30.1 74 75 A N + 0 0 79 -43,-1.7 -41,-0.5 -2,-0.7 -1,-0.1 -0.260 36.7 131.4-124.7 43.1 44.9 -23.0 33.6 75 76 A L - 0 0 1 -43,-0.2 45,-0.1 1,-0.2 -43,-0.1 -0.544 66.5 -85.4 -92.5 158.8 41.4 -23.5 32.2 76 77 A P - 0 0 42 0, 0.0 -1,-0.2 0, 0.0 44,-0.1 -0.178 36.5-118.5 -56.1 158.2 38.8 -26.0 33.4 77 78 A S S S+ 0 0 83 -3,-0.1 18,-0.5 17,-0.1 2,-0.4 0.591 97.7 57.8 -78.8 -12.1 38.9 -29.5 31.9 78 79 A T S S- 0 0 90 16,-0.1 2,-0.1 15,-0.1 0, 0.0 -0.952 83.6-126.0-119.8 142.6 35.5 -29.0 30.4 79 80 A H - 0 0 18 -2,-0.4 4,-0.1 2,-0.1 -2,-0.1 -0.438 2.5-149.6 -77.7 155.1 34.3 -26.3 28.0 80 81 A F S S+ 0 0 48 -2,-0.1 -1,-0.1 2,-0.1 -34,-0.0 0.482 79.8 73.2-100.5 -6.0 31.2 -24.1 28.8 81 82 A L S S- 0 0 10 121,-0.1 2,-0.4 1,-0.0 -2,-0.1 -0.792 100.1 -87.4-108.3 152.7 30.4 -23.7 25.1 82 83 A P - 0 0 26 0, 0.0 2,-0.5 0, 0.0 -2,-0.1 -0.408 40.7-154.6 -70.6 116.5 28.9 -26.5 22.8 83 84 A I - 0 0 22 -2,-0.4 2,-0.8 -4,-0.1 71,-0.1 -0.753 7.0-144.9 -91.5 128.4 31.6 -28.7 21.2 84 85 A D > - 0 0 8 -2,-0.5 3,-0.7 69,-0.2 4,-0.2 -0.847 13.1-172.3 -90.1 111.5 30.8 -30.5 18.0 85 86 A H T 3 S+ 0 0 128 -2,-0.8 3,-0.3 132,-0.2 -1,-0.1 0.527 74.1 68.3 -81.4 -6.8 32.7 -33.9 18.2 86 87 A T T 3 S+ 0 0 26 1,-0.2 -1,-0.2 3,-0.1 3,-0.1 0.575 83.3 69.6 -91.2 -11.3 31.9 -34.9 14.6 87 88 A I S < S+ 0 0 10 -3,-0.7 2,-0.4 1,-0.2 -1,-0.2 0.654 104.2 36.0 -86.2 -16.8 34.1 -32.3 12.8 88 89 A H 0 0 70 -3,-0.3 -1,-0.2 -4,-0.2 407,-0.0 -0.997 360.0 360.0-139.0 132.1 37.5 -33.8 13.8 89 90 A H 0 0 181 -2,-0.4 -3,-0.1 -3,-0.1 -4,-0.0 -0.943 360.0 360.0-125.4 360.0 38.4 -37.5 14.2 90 ! 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 91 96 A E 0 0 229 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -13.8 42.3 -40.1 24.7 92 97 A E - 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