==== 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 LIGASE 16-FEB-06 2DEQ . COMPND 2 MOLECULE: 235AA LONG HYPOTHETICAL BIOTIN--[ACETYL-COA-CARBO . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS HORIKOSHII; . AUTHOR B.BAGAUTDINOV,N.KUNISHIMA,RIKEN STRUCTURAL GENOMICS/PROTEOMI . 469 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21158.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 345 73.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 4.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 115 24.5 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 . 8 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 49 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 47 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 97 20.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 2 0 2 1 1 0 0 0 0 0 2 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 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 0 0 0 PARALLEL BRIDGES PER LADDER . 2 1 2 9 3 0 3 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 2 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 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 M 0 0 7 0, 0.0 389,-0.2 0, 0.0 392,-0.1 0.000 360.0 360.0 360.0 -11.9 -21.0 16.0 -22.4 2 2 A L - 0 0 8 250,-0.1 388,-0.1 387,-0.1 251,-0.1 0.751 360.0-147.3 -76.2 -26.5 -18.8 12.9 -21.7 3 3 A G - 0 0 31 1,-0.2 250,-0.1 386,-0.0 2,-0.1 0.828 23.9-177.6 63.6 33.9 -17.7 12.6 -25.3 4 4 A L - 0 0 12 6,-0.1 -1,-0.2 1,-0.1 272,-0.1 -0.388 15.9-166.0 -64.8 141.4 -17.5 8.8 -25.3 5 5 A K + 0 0 154 -2,-0.1 -1,-0.1 0, 0.0 6,-0.1 0.186 41.8 126.7-115.4 15.8 -16.2 7.5 -28.6 6 6 A T - 0 0 11 3,-0.1 156,-0.1 4,-0.1 4,-0.0 -0.323 57.2-135.7 -73.4 156.6 -17.1 3.8 -28.2 7 7 A S S S- 0 0 81 -2,-0.1 -1,-0.1 2,-0.0 3,-0.1 0.906 86.2 -11.9 -79.8 -46.2 -19.2 1.9 -30.8 8 8 A I S > S+ 0 0 29 1,-0.2 3,-1.8 26,-0.0 2,-0.5 0.693 117.1 68.8-120.8 -64.8 -21.6 -0.0 -28.6 9 9 A I T 3 S+ 0 0 1 1,-0.3 -1,-0.2 2,-0.1 26,-0.2 -0.494 110.6 23.0 -67.6 115.1 -20.9 0.0 -24.9 10 10 A G T 3 S+ 0 0 0 24,-3.1 -1,-0.3 -2,-0.5 25,-0.2 0.546 75.0 129.1 106.0 9.6 -21.4 3.5 -23.7 11 11 A R S < S+ 0 0 108 -3,-1.8 242,-2.0 23,-0.4 243,-0.4 0.861 90.0 12.1 -61.2 -34.3 -23.8 4.7 -26.4 12 12 A R E S-A 252 0A 73 22,-0.5 24,-2.2 -4,-0.3 2,-0.4 -0.980 73.5-164.8-139.8 149.4 -25.9 5.8 -23.5 13 13 A V E -Ab 251 36A 2 238,-2.1 238,-3.3 -2,-0.3 2,-0.6 -0.993 4.9-160.6-139.5 128.9 -25.0 6.1 -19.8 14 14 A I E -Ab 250 37A 17 22,-3.4 24,-2.8 -2,-0.4 2,-0.4 -0.957 14.8-164.1-112.9 117.6 -27.5 6.5 -16.9 15 15 A Y E -Ab 249 38A 3 234,-3.3 234,-2.0 -2,-0.6 2,-0.4 -0.820 5.5-170.2-104.2 141.4 -25.9 7.9 -13.7 16 16 A F E -Ab 248 39A 2 22,-2.1 24,-2.3 -2,-0.4 25,-0.3 -0.993 26.6-148.4-130.4 136.3 -27.4 7.7 -10.2 17 17 A Q S S- 0 0 38 230,-2.2 24,-0.4 -2,-0.4 2,-0.3 0.879 95.9 -0.6 -66.0 -34.6 -26.3 9.5 -7.1 18 18 A E S S+ 0 0 105 229,-0.4 -1,-0.3 22,-0.2 2,-0.3 -0.991 70.8 168.9-154.4 148.0 -27.7 6.4 -5.4 19 19 A I B -q 42 0B 16 22,-1.5 24,-2.0 -2,-0.3 25,-0.4 -0.973 40.6-121.9-154.5 159.7 -29.4 3.2 -6.4 20 20 A T S S- 0 0 70 -2,-0.3 24,-2.6 1,-0.3 2,-0.3 0.977 94.9 -25.1 -68.6 -55.0 -30.5 -0.1 -4.9 21 21 A S > - 0 0 3 22,-0.1 4,-2.3 21,-0.1 -1,-0.3 -0.903 45.7-146.0-161.8 128.4 -28.5 -2.1 -7.5 22 22 A T H > S+ 0 0 3 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.855 105.1 53.8 -65.0 -33.3 -27.3 -1.3 -11.0 23 23 A N H > S+ 0 0 7 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.920 109.5 46.5 -67.4 -41.9 -27.7 -4.9 -12.0 24 24 A E H > S+ 0 0 69 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.914 113.7 48.8 -66.0 -41.6 -31.3 -5.0 -10.8 25 25 A F H X S+ 0 0 48 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.924 112.6 48.1 -63.4 -44.3 -32.1 -1.8 -12.6 26 26 A A H < S+ 0 0 0 -4,-2.5 -1,-0.2 2,-0.2 -2,-0.2 0.884 113.5 46.8 -63.6 -41.8 -30.5 -3.0 -15.8 27 27 A K H < S+ 0 0 27 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.931 118.4 41.7 -65.6 -46.0 -32.4 -6.3 -15.7 28 28 A T H < S+ 0 0 109 -4,-2.5 -2,-0.2 -5,-0.2 -3,-0.2 0.882 101.8 76.6 -70.1 -45.1 -35.7 -4.7 -14.9 29 29 A S S < S- 0 0 27 -4,-2.7 2,-1.0 -5,-0.2 -4,-0.0 -0.263 83.8-112.2 -75.4 156.2 -35.7 -1.6 -17.2 30 30 A Y + 0 0 235 -2,-0.0 2,-0.3 0, 0.0 -1,-0.1 -0.778 56.3 160.3 -85.9 104.9 -36.3 -1.4 -20.9 31 31 A L - 0 0 42 -2,-1.0 2,-0.1 -5,-0.2 3,-0.1 -0.951 39.3-114.3-132.7 151.3 -32.9 -0.4 -22.2 32 32 A E > - 0 0 103 -2,-0.3 3,-1.8 1,-0.1 33,-0.2 -0.421 47.2 -86.8 -78.7 154.5 -31.0 -0.4 -25.5 33 33 A E T 3 S+ 0 0 55 1,-0.2 33,-0.2 -2,-0.1 -1,-0.1 -0.343 115.4 30.1 -60.5 140.1 -27.9 -2.6 -26.0 34 34 A G T 3 S+ 0 0 0 31,-3.4 -24,-3.1 1,-0.3 -22,-0.5 0.274 82.4 142.0 94.7 -12.3 -24.7 -0.8 -24.8 35 35 A T < - 0 0 3 -3,-1.8 30,-2.4 -26,-0.2 2,-0.5 -0.459 39.1-149.6 -68.3 132.8 -26.5 1.2 -22.1 36 36 A V E -bC 13 64A 0 -24,-2.2 -22,-3.4 28,-0.2 2,-0.6 -0.897 5.7-159.3-107.4 130.0 -24.3 1.6 -19.0 37 37 A I E +bC 14 63A 0 26,-3.1 26,-2.3 -2,-0.5 2,-0.4 -0.944 20.8 171.7-109.1 120.6 -25.9 2.0 -15.6 38 38 A V E -bC 15 62A 0 -24,-2.8 -22,-2.1 -2,-0.6 2,-0.3 -0.987 10.0-175.2-134.8 142.8 -23.6 3.6 -13.0 39 39 A A E -bC 16 61A 0 22,-1.9 22,-0.7 -2,-0.4 -22,-0.2 -0.986 33.0-133.4-138.4 147.1 -24.1 4.8 -9.5 40 40 A D S S- 0 0 10 -24,-2.3 19,-0.5 -2,-0.3 18,-0.4 0.880 96.1 -1.4 -63.8 -36.8 -22.0 6.6 -6.8 41 41 A K - 0 0 48 -24,-0.4 -22,-1.5 -25,-0.3 2,-0.4 -0.993 63.4-143.3-153.7 152.9 -23.2 4.1 -4.3 42 42 A Q B -q 19 0B 16 13,-1.8 13,-0.5 -2,-0.3 3,-0.3 -0.955 2.1-164.4-119.1 139.4 -25.5 1.1 -4.1 43 43 A T S S+ 0 0 61 -24,-2.0 -23,-0.2 -2,-0.4 -22,-0.1 0.691 94.2 28.4 -92.8 -23.1 -27.7 0.3 -1.0 44 44 A M S S+ 0 0 120 -24,-2.6 -1,-0.2 -25,-0.4 -24,-0.1 -0.294 80.3 163.7-132.5 48.8 -28.4 -3.3 -2.1 45 45 A G - 0 0 3 8,-0.3 8,-2.1 -3,-0.3 2,-0.3 -0.405 17.5-167.3 -68.3 142.3 -25.3 -4.3 -4.1 46 46 A H B -R 52 0C 27 6,-0.3 6,-0.2 -2,-0.1 2,-0.1 -0.962 20.9-165.8-137.4 157.9 -24.9 -8.0 -4.6 47 47 A G > - 0 0 17 4,-2.7 3,-0.7 -2,-0.3 2,-0.2 -0.055 62.1 -31.8-107.8-147.3 -22.5 -10.7 -5.8 48 48 A R G > S+ 0 0 30 1,-0.2 3,-1.1 2,-0.2 -1,-0.3 -0.522 130.3 13.3 -76.9 141.5 -23.3 -14.3 -6.7 49 49 A L G 3 S- 0 0 117 1,-0.3 -1,-0.2 -2,-0.2 3,-0.1 0.897 130.8 -68.4 60.8 43.7 -26.1 -16.0 -4.7 50 50 A N G < S+ 0 0 132 -3,-0.7 -1,-0.3 1,-0.1 -2,-0.2 0.762 86.9 161.7 45.7 29.9 -27.3 -12.6 -3.4 51 51 A R < - 0 0 99 -3,-1.1 -4,-2.7 1,-0.1 2,-0.3 -0.450 47.9-100.1 -67.1 154.4 -24.1 -12.4 -1.4 52 52 A K B -R 46 0C 117 -6,-0.2 2,-0.5 -3,-0.1 -6,-0.3 -0.618 30.4-159.0 -86.0 143.1 -23.7 -8.8 -0.4 53 53 A W - 0 0 64 -8,-2.1 2,-0.4 -2,-0.3 -8,-0.3 -0.978 21.1-130.4-118.5 115.3 -21.3 -6.5 -2.3 54 54 A E - 0 0 101 -2,-0.5 -11,-0.1 1,-0.1 -8,-0.1 -0.525 28.3-179.2 -67.4 123.4 -20.3 -3.4 -0.3 55 55 A S + 0 0 5 -13,-0.5 -13,-1.8 -2,-0.4 -1,-0.1 -0.481 11.0 162.6-127.1 63.9 -20.8 -0.4 -2.6 56 56 A P > - 0 0 41 0, 0.0 3,-1.4 0, 0.0 78,-0.1 -0.282 50.8 -76.1 -78.6 165.5 -19.8 2.8 -0.8 57 57 A E T 3 S+ 0 0 134 1,-0.2 78,-0.3 76,-0.1 -16,-0.1 -0.326 114.2 48.1 -59.6 139.6 -19.0 6.2 -2.5 58 58 A G T 3 S+ 0 0 20 1,-0.5 75,-3.1 -18,-0.4 76,-0.4 0.156 92.2 92.6 114.2 -17.9 -15.6 6.2 -4.2 59 59 A G S < S- 0 0 0 -3,-1.4 2,-0.7 -19,-0.5 -1,-0.5 -0.483 78.9-110.2-101.3 174.9 -15.9 3.0 -6.1 60 60 A L E + D 0 130A 1 70,-2.9 70,-2.4 -2,-0.2 2,-0.6 -0.920 36.8 174.6-109.8 108.2 -17.0 2.2 -9.6 61 61 A W E +CD 39 129A 1 -22,-0.7 -22,-1.9 -2,-0.7 2,-0.3 -0.950 18.8 146.4-116.2 110.8 -20.4 0.3 -9.5 62 62 A L E -CD 38 128A 1 66,-2.4 66,-3.1 -2,-0.6 2,-0.3 -0.967 32.6-156.4-146.7 162.2 -21.8 -0.3 -13.0 63 63 A S E -CD 37 127A 0 -26,-2.3 -26,-3.1 -2,-0.3 2,-0.4 -0.986 11.4-151.3-136.7 145.4 -23.8 -2.6 -15.2 64 64 A I E -CD 36 126A 0 62,-2.3 62,-2.7 -2,-0.3 2,-0.5 -0.976 12.3-137.1-123.6 129.0 -23.9 -2.9 -19.0 65 65 A V E + D 0 125A 4 -30,-2.4 -31,-3.4 -2,-0.4 2,-0.3 -0.720 30.6 178.4 -84.5 126.5 -26.9 -4.1 -21.1 66 66 A L E - D 0 124A 0 58,-3.2 58,-3.1 -2,-0.5 -33,-0.0 -0.932 28.8-172.4-129.1 152.6 -25.9 -6.5 -23.8 67 67 A S - 0 0 28 -2,-0.3 56,-0.1 56,-0.2 2,-0.1 -0.497 26.0-166.9-139.9 62.3 -27.8 -8.5 -26.5 68 68 A P - 0 0 14 0, 0.0 2,-1.3 0, 0.0 7,-0.1 -0.314 16.2-147.4 -59.9 125.5 -24.9 -10.7 -27.8 69 69 A K + 0 0 160 -2,-0.1 53,-0.0 3,-0.0 3,-0.0 -0.671 59.0 110.5 -96.5 77.4 -25.7 -12.4 -31.1 70 70 A V S S- 0 0 24 -2,-1.3 5,-0.1 1,-0.0 102,-0.1 -0.943 78.1 -69.9-143.1 159.6 -23.6 -15.5 -30.4 71 71 A P >> - 0 0 65 0, 0.0 3,-2.2 0, 0.0 4,-0.6 -0.146 45.8-114.2 -53.4 148.2 -24.5 -19.2 -29.8 72 72 A Q G >4 S+ 0 0 170 1,-0.3 3,-0.7 2,-0.2 -3,-0.0 0.791 114.4 64.5 -52.9 -32.9 -26.1 -19.9 -26.4 73 73 A K G 34 S+ 0 0 125 1,-0.2 -1,-0.3 2,-0.1 4,-0.0 0.626 98.6 54.4 -69.2 -15.0 -23.0 -21.9 -25.4 74 74 A D G X4 S+ 0 0 13 -3,-2.2 3,-2.4 1,-0.2 4,-0.3 0.644 81.0 87.2 -94.1 -17.6 -20.8 -18.8 -25.5 75 75 A L G X< S+ 0 0 44 -3,-0.7 3,-1.7 -4,-0.6 4,-0.3 0.790 77.9 67.0 -53.2 -31.2 -22.8 -16.6 -23.2 76 76 A P G 3 S+ 0 0 57 0, 0.0 3,-0.5 0, 0.0 -1,-0.3 0.666 91.1 64.6 -66.6 -12.2 -20.9 -18.1 -20.2 77 77 A K G X> S+ 0 0 8 -3,-2.4 4,-1.0 1,-0.2 3,-0.6 0.545 77.0 86.4 -84.9 -9.9 -17.8 -16.3 -21.5 78 78 A I H <> S+ 0 0 0 -3,-1.7 4,-1.4 -4,-0.3 3,-0.5 0.860 81.2 61.0 -58.8 -35.3 -19.4 -12.9 -21.0 79 79 A V H 3> S+ 0 0 4 -3,-0.5 4,-2.1 -4,-0.3 -1,-0.2 0.887 100.0 55.6 -60.1 -36.7 -18.1 -12.9 -17.4 80 80 A F H <> S+ 0 0 2 -3,-0.6 4,-3.0 -4,-0.3 5,-0.3 0.821 99.2 60.3 -65.5 -32.5 -14.6 -13.1 -18.7 81 81 A L H X S+ 0 0 4 -4,-1.0 4,-2.5 -3,-0.5 -1,-0.2 0.940 108.2 44.8 -59.9 -46.7 -15.0 -10.0 -20.8 82 82 A G H X S+ 0 0 0 -4,-1.4 4,-2.2 2,-0.2 -2,-0.2 0.943 114.0 48.6 -62.0 -48.9 -15.7 -8.1 -17.6 83 83 A A H X S+ 0 0 0 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.909 114.8 44.4 -58.9 -45.5 -12.8 -9.6 -15.7 84 84 A V H X S+ 0 0 0 -4,-3.0 4,-2.9 2,-0.2 5,-0.2 0.897 110.1 55.6 -67.9 -40.1 -10.3 -9.0 -18.5 85 85 A G H X S+ 0 0 0 -4,-2.5 4,-2.1 -5,-0.3 -1,-0.2 0.914 109.0 47.6 -58.1 -42.8 -11.6 -5.5 -19.1 86 86 A V H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.916 110.9 51.8 -64.3 -43.4 -11.0 -4.7 -15.4 87 87 A V H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 10,-0.3 0.934 109.4 48.8 -59.7 -46.8 -7.5 -6.2 -15.6 88 88 A E H X S+ 0 0 41 -4,-2.9 4,-1.9 1,-0.2 -1,-0.2 0.905 112.1 49.0 -60.9 -41.2 -6.5 -4.1 -18.7 89 89 A T H X S+ 0 0 0 -4,-2.1 4,-1.1 -5,-0.2 -1,-0.2 0.923 110.3 50.9 -64.6 -42.6 -7.8 -1.0 -17.0 90 90 A L H ><>S+ 0 0 0 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