==== 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 4AKP . COMPND 2 MOLECULE: SPORE COAT PROTEIN A; . 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) . 20623.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 319 63.2 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 . 66 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 13 2.6 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 0 2 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 0 141 0, 0.0 3,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 171.9 -13.0 13.0 -24.6 2 3 A L - 0 0 35 1,-0.1 2,-0.3 38,-0.0 40,-0.0 -0.320 360.0-103.6 -61.7 134.7 -13.4 16.2 -26.7 3 4 A E - 0 0 106 1,-0.1 3,-0.5 -2,-0.1 37,-0.2 -0.411 40.6-123.9 -64.4 121.5 -10.2 18.2 -27.1 4 5 A K S S+ 0 0 56 -2,-0.3 231,-0.1 1,-0.2 -1,-0.1 -0.368 78.4 9.9 -70.2 141.9 -10.3 21.3 -24.8 5 6 A F S S+ 0 0 19 230,-2.4 -1,-0.2 229,-0.1 230,-0.1 0.870 80.9 119.4 65.5 49.7 -10.0 24.8 -26.0 6 7 A V + 0 0 31 -3,-0.5 2,-0.4 229,-0.4 -2,-0.1 0.518 61.5 67.3-115.1 -12.8 -10.1 24.5 -29.8 7 8 A D S S- 0 0 23 228,-0.4 230,-2.3 227,-0.4 2,-0.1 -0.915 83.2-119.0-112.4 137.1 -13.2 26.6 -30.5 8 9 A A B -a 237 0A 55 -2,-0.4 230,-0.2 228,-0.2 -2,-0.1 -0.463 39.4-100.6 -68.4 141.7 -13.5 30.4 -30.0 9 10 A L - 0 0 13 228,-2.7 222,-0.1 -2,-0.1 -1,-0.1 -0.492 36.1-131.9 -62.4 119.3 -16.1 31.5 -27.5 10 11 A P - 0 0 45 0, 0.0 223,-0.1 0, 0.0 -1,-0.1 -0.445 11.5-153.5 -66.7 147.3 -19.2 32.7 -29.3 11 12 A I - 0 0 82 -2,-0.1 3,-0.1 177,-0.1 177,-0.1 -0.953 24.8-123.6-121.5 106.6 -20.6 36.1 -28.1 12 13 A P - 0 0 21 0, 0.0 44,-0.1 0, 0.0 3,-0.0 -0.211 27.9-113.0 -52.1 134.2 -24.4 36.1 -28.8 13 14 A D - 0 0 135 1,-0.1 45,-1.8 44,-0.0 2,-0.4 -0.334 34.3-103.9 -60.5 151.5 -25.4 39.1 -30.9 14 15 A T B -f 58 0B 64 43,-0.2 45,-0.2 -3,-0.1 -1,-0.1 -0.686 41.0-110.0 -80.6 130.3 -27.5 41.7 -29.2 15 16 A L - 0 0 23 43,-2.9 45,-0.3 -2,-0.4 -1,-0.1 -0.356 27.0-141.4 -63.5 134.0 -31.2 41.4 -30.3 16 17 A K - 0 0 177 -2,-0.1 -1,-0.1 43,-0.1 2,-0.0 -0.821 22.2-113.2 -96.6 135.2 -32.5 44.2 -32.4 17 18 A P - 0 0 42 0, 0.0 10,-0.2 0, 0.0 3,-0.2 -0.338 5.7-141.9 -65.8 148.2 -36.1 45.4 -31.9 18 19 A V S S+ 0 0 80 8,-2.2 2,-0.3 1,-0.3 9,-0.2 0.859 93.2 7.0 -72.1 -40.4 -38.8 44.9 -34.5 19 20 A Q E S+G 26 0C 131 7,-1.7 7,-3.2 2,-0.0 2,-0.3 -0.993 72.9 177.8-139.8 145.4 -40.1 48.4 -33.6 20 21 A Q E +G 25 0C 114 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.973 8.6 155.4-150.8 136.1 -38.7 51.1 -31.3 21 22 A S - 0 0 61 3,-2.3 3,-0.1 -2,-0.3 -2,-0.0 -0.814 59.6 -90.9-137.2-179.6 -39.7 54.6 -30.2 22 23 A K S S+ 0 0 200 -2,-0.3 44,-0.3 1,-0.2 3,-0.1 0.842 127.3 42.8 -60.9 -32.4 -39.0 56.7 -27.2 23 24 A E S S+ 0 0 126 1,-0.2 2,-0.3 42,-0.1 -1,-0.2 0.689 122.1 20.5 -89.6 -22.4 -42.2 55.3 -25.6 24 25 A K - 0 0 98 -3,-0.1 -3,-2.3 41,-0.1 2,-0.5 -0.974 50.6-158.9-156.8 131.5 -42.0 51.6 -26.5 25 26 A T E -Gh 20 67C 4 41,-2.7 43,-2.8 -2,-0.3 2,-0.5 -0.969 20.0-164.4-110.8 126.8 -39.5 48.9 -27.5 26 27 A Y E -Gh 19 68C 31 -7,-3.2 -8,-2.2 -2,-0.5 -7,-1.7 -0.944 7.9-178.9-120.6 121.6 -41.0 45.9 -29.2 27 28 A Y E - h 0 69C 7 41,-2.8 43,-2.9 -2,-0.5 2,-0.4 -0.862 13.8-156.2-114.6 150.8 -39.2 42.5 -29.7 28 29 A E E + h 0 70C 72 -2,-0.3 2,-0.4 41,-0.2 43,-0.2 -0.998 13.1 178.7-124.3 129.2 -40.1 39.3 -31.4 29 30 A V E - h 0 71C 0 41,-2.3 43,-3.1 -2,-0.4 2,-0.5 -0.985 8.1-164.2-131.6 124.2 -38.5 36.0 -30.4 30 31 A T E - h 0 72C 30 -2,-0.4 21,-2.3 41,-0.2 22,-0.6 -0.925 17.7-133.1-113.6 125.9 -39.4 32.7 -31.9 31 32 A M E +Ih 50 73C 0 41,-3.4 43,-1.8 -2,-0.5 2,-0.3 -0.640 36.9 174.6 -74.5 124.2 -38.5 29.3 -30.5 32 33 A E E -I 49 0C 59 17,-2.6 17,-2.9 -2,-0.4 2,-0.6 -0.968 36.7-124.0-133.8 145.7 -37.1 27.1 -33.3 33 34 A E E +I 48 0C 61 41,-0.5 2,-0.3 -2,-0.3 15,-0.2 -0.831 50.8 151.7 -84.5 120.7 -35.5 23.6 -33.6 34 35 A X E -I 47 0C 67 13,-2.2 13,-2.9 -2,-0.6 2,-0.4 -0.849 40.8-112.9-139.7 172.5 -32.2 24.2 -35.4 35 36 A T E +I 46 0C 89 -2,-0.3 2,-0.3 11,-0.2 11,-0.2 -0.933 30.5 173.9-115.8 144.4 -28.8 22.6 -35.6 36 37 A H E -I 45 0C 60 9,-2.1 9,-3.5 -2,-0.4 2,-0.6 -0.992 34.0-116.9-143.3 146.8 -25.5 24.0 -34.3 37 38 A Q - 0 0 88 -2,-0.3 3,-0.1 7,-0.3 162,-0.0 -0.769 24.2-174.6 -85.8 122.0 -21.9 22.7 -34.0 38 39 A L + 0 0 1 -2,-0.6 196,-3.3 5,-0.4 2,-0.3 0.587 69.9 14.9 -93.2 -13.7 -21.0 22.6 -30.3 39 40 A H S > S- 0 0 0 3,-0.2 3,-2.0 194,-0.2 -1,-0.2 -0.973 77.4-111.2-159.9 146.4 -17.4 21.5 -30.8 40 41 A R T 3 S+ 0 0 111 -2,-0.3 -1,-0.1 1,-0.3 -2,-0.0 0.822 116.9 46.3 -43.5 -40.5 -14.9 21.4 -33.7 41 42 A D T 3 S+ 0 0 84 -38,-0.1 -1,-0.3 -3,-0.1 -4,-0.0 0.258 98.7 85.2 -98.7 12.3 -14.9 17.6 -33.7 42 43 A L S < S- 0 0 15 -3,-2.0 -3,-0.2 157,-0.1 156,-0.1 -0.843 76.4-117.7-113.8 148.3 -18.7 17.0 -33.5 43 44 A P - 0 0 59 0, 0.0 -5,-0.4 0, 0.0 -4,-0.1 -0.429 60.6 -72.5 -67.6 158.7 -21.4 16.8 -36.1 44 45 A P - 0 0 75 0, 0.0 2,-0.4 0, 0.0 -7,-0.3 -0.222 51.2-130.3 -57.7 146.8 -24.1 19.5 -35.7 45 46 A T E -I 36 0C 0 -9,-3.5 -9,-2.1 -3,-0.1 2,-0.4 -0.843 10.9-125.1-103.9 131.4 -26.4 19.1 -32.7 46 47 A R E +I 35 0C 114 -2,-0.4 155,-0.4 -11,-0.2 2,-0.3 -0.651 46.7 162.5 -72.0 125.3 -30.2 19.3 -32.9 47 48 A L E -I 34 0C 2 -13,-2.9 -13,-2.2 -2,-0.4 2,-0.5 -0.895 42.2-119.6-140.9 164.1 -31.3 22.0 -30.4 48 49 A W E +I 33 0C 0 113,-2.1 2,-0.4 -2,-0.3 -15,-0.2 -0.965 42.4 174.5-108.2 124.6 -34.1 24.2 -29.4 49 50 A G E > -I 32 0C 2 -17,-2.9 -17,-2.6 -2,-0.5 3,-2.0 -0.976 40.1-109.2-136.3 146.8 -33.2 27.9 -29.5 50 51 A Y E > S-IJ 31 53C 0 3,-0.7 3,-1.8 112,-0.4 -19,-0.2 -0.613 116.2 -1.3 -67.3 125.9 -34.7 31.4 -29.2 51 52 A N T 3 S- 0 0 53 -21,-2.3 -1,-0.3 -2,-0.4 -20,-0.2 0.753 132.6 -67.9 51.8 29.1 -34.6 32.7 -32.7 52 53 A G T < S+ 0 0 4 -3,-2.0 2,-0.3 -22,-0.6 -1,-0.3 0.668 108.8 123.4 70.8 19.6 -32.9 29.4 -33.5 53 54 A L B < -J 50 0C 75 -3,-1.8 -3,-0.7 109,-0.0 -1,-0.2 -0.854 60.1-125.4-117.5 146.5 -29.8 30.3 -31.5 54 55 A F S S+ 0 0 21 -2,-0.3 2,-0.2 -5,-0.2 111,-0.1 -0.934 105.8 21.7-133.3 110.9 -28.0 28.7 -28.6 55 56 A P S S- 0 0 9 0, 0.0 110,-0.2 0, 0.0 -1,-0.1 0.624 111.2-114.9 -64.7 168.8 -27.8 30.6 -26.4 56 57 A G - 0 0 0 108,-3.5 110,-0.5 106,-0.2 -5,-0.1 -0.124 48.1 -69.0 -62.5 169.6 -30.6 32.9 -27.4 57 58 A P - 0 0 6 0, 0.0 2,-0.4 0, 0.0 -43,-0.2 -0.314 53.3-110.3 -61.1 144.0 -29.8 36.5 -28.4 58 59 A T B -f 14 0B 4 -45,-1.8 -43,-2.9 107,-0.1 2,-0.5 -0.642 31.1-148.6 -74.9 130.2 -28.6 38.8 -25.7 59 60 A I E -l 167 0D 0 107,-2.4 109,-2.9 -2,-0.4 2,-0.5 -0.907 10.9-164.8-104.5 129.4 -31.2 41.4 -24.9 60 61 A E E +l 168 0D 75 -2,-0.5 2,-0.3 -45,-0.3 109,-0.2 -0.958 14.7 165.9-118.2 126.0 -30.0 44.8 -23.7 61 62 A V E -l 169 0D 3 107,-2.6 109,-3.4 -2,-0.5 2,-0.3 -0.913 31.5-120.0-133.9 159.3 -32.3 47.3 -22.1 62 63 A K E > -l 170 0D 128 -2,-0.3 3,-2.2 107,-0.2 109,-0.2 -0.707 46.0 -89.3 -91.3 151.5 -32.1 50.5 -20.1 63 64 A R T 3 S+ 0 0 88 107,-2.3 76,-0.2 -2,-0.3 75,-0.1 -0.359 117.8 14.5 -51.9 136.7 -33.5 50.9 -16.6 64 65 A N T 3 S+ 0 0 102 74,-3.1 -1,-0.3 1,-0.2 2,-0.2 0.479 88.6 150.5 69.2 4.2 -37.2 52.0 -17.0 65 66 A E < - 0 0 24 -3,-2.2 2,-1.4 73,-0.3 -1,-0.2 -0.524 52.1-126.2 -67.4 131.8 -37.2 51.1 -20.7 66 67 A N - 0 0 54 -44,-0.3 -41,-2.7 -2,-0.2 2,-0.4 -0.637 43.0-180.0 -84.7 88.6 -40.8 50.2 -21.7 67 68 A V E -hK 25 136C 0 69,-2.0 69,-3.4 -2,-1.4 2,-0.4 -0.739 18.7-175.6-104.0 136.9 -40.0 46.8 -23.3 68 69 A Y E -hK 26 135C 46 -43,-2.8 -41,-2.8 -2,-0.4 2,-0.4 -0.986 2.9-170.4-122.9 139.6 -42.3 44.2 -24.9 69 70 A V E -hK 27 134C 0 65,-2.3 65,-2.5 -2,-0.4 2,-1.1 -0.977 13.9-153.3-129.5 119.7 -41.3 40.8 -26.1 70 71 A K E -hK 28 133C 49 -43,-2.9 -41,-2.3 -2,-0.4 2,-0.5 -0.795 19.2-161.2 -86.0 98.2 -43.6 38.6 -28.2 71 72 A W E -h 29 0C 3 -2,-1.1 2,-0.3 61,-0.8 -41,-0.2 -0.744 13.1-168.2 -83.1 125.4 -42.3 35.1 -27.3 72 73 A M E -h 30 0C 32 -43,-3.1 -41,-3.4 -2,-0.5 2,-0.7 -0.890 20.3-138.3-125.1 145.1 -43.5 32.6 -29.9 73 74 A N E +h 31 0C 2 -2,-0.3 48,-2.2 46,-0.3 49,-0.1 -0.899 32.7 154.4-103.8 113.4 -43.5 28.9 -30.2 74 75 A N + 0 0 81 -43,-1.8 -41,-0.5 -2,-0.7 -1,-0.1 -0.239 37.5 130.6-123.9 42.3 -42.5 27.5 -33.6 75 76 A L - 0 0 1 -43,-0.2 45,-0.2 1,-0.2 -43,-0.1 -0.546 64.8 -87.8 -94.3 158.0 -41.3 24.2 -32.3 76 77 A P - 0 0 38 0, 0.0 -1,-0.2 0, 0.0 44,-0.1 -0.157 34.5-118.5 -56.6 160.2 -42.1 20.6 -33.4 77 78 A S S S+ 0 0 85 17,-0.1 18,-0.4 2,-0.1 2,-0.4 0.538 97.3 59.1 -80.0 -8.9 -45.1 18.9 -31.8 78 79 A T S S- 0 0 94 16,-0.1 2,-0.1 15,-0.1 -1,-0.0 -0.977 83.2-125.9-125.2 138.0 -43.0 16.1 -30.4 79 80 A H - 0 0 19 -2,-0.4 4,-0.1 1,-0.1 -2,-0.1 -0.399 2.9-151.2 -72.9 153.3 -40.1 16.5 -28.0 80 81 A F S S+ 0 0 54 -2,-0.1 -1,-0.1 2,-0.1 -34,-0.0 0.509 80.4 71.2 -98.5 -10.1 -36.7 15.1 -28.8 81 82 A L S S- 0 0 10 121,-0.1 2,-0.4 1,-0.0 -2,-0.1 -0.741 102.2 -85.4-103.4 155.1 -35.8 14.6 -25.1 82 83 A P - 0 0 26 0, 0.0 2,-0.5 0, 0.0 -2,-0.1 -0.439 40.7-152.3 -71.7 119.9 -37.5 11.9 -22.9 83 84 A I - 0 0 21 -2,-0.4 2,-0.7 -4,-0.1 71,-0.1 -0.749 5.1-146.3 -91.2 128.1 -40.8 13.0 -21.4 84 85 A D > - 0 0 8 -2,-0.5 3,-0.7 69,-0.2 4,-0.2 -0.859 11.5-170.8 -90.7 112.2 -42.0 11.5 -18.1 85 86 A H T 3 S+ 0 0 124 -2,-0.7 3,-0.2 132,-0.3 -1,-0.1 0.492 74.8 66.9 -82.5 -3.7 -45.8 11.3 -18.3 86 87 A T T 3 S+ 0 0 26 131,-0.3 -1,-0.2 1,-0.2 3,-0.1 0.585 82.6 71.3 -95.3 -11.7 -46.3 10.3 -14.7 87 88 A I S < S+ 0 0 8 -3,-0.7 2,-0.3 1,-0.2 -1,-0.2 0.619 104.6 30.4 -86.1 -13.8 -45.1 13.5 -12.9 88 89 A H 0 0 47 -3,-0.2 -1,-0.2 -4,-0.2 407,-0.0 -0.992 360.0 360.0-146.8 136.4 -48.1 15.7 -13.9 89 90 A H 0 0 177 -2,-0.3 -3,-0.1 -3,-0.1 -4,-0.0 -0.945 360.0 360.0-123.1 360.0 -51.7 14.8 -14.5 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 0 233 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -50.1 -56.1 16.8 -24.6 92 97 A E - 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