==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 31-JUL-06 2DVE . COMPND 2 MOLECULE: BIOTIN PROTEIN LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS HORIKOSHII; . AUTHOR B.BAGAUTDINOV,N.KUNISHIMA,RIKEN STRUCTURAL . 470 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21085.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 344 73.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 117 24.9 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 . 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 . 51 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 45 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 95 20.2 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 3 1 0 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 . 4 0 0 1 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 PARALLEL BRIDGES PER LADDER . 2 0 3 9 3 0 2 2 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 -16.5 -21.1 15.7 -22.4 2 2 A L - 0 0 7 250,-0.1 388,-0.1 387,-0.1 251,-0.1 0.734 360.0-149.1 -76.8 -25.3 -19.0 12.6 -21.7 3 3 A G - 0 0 27 1,-0.2 2,-0.1 249,-0.2 250,-0.1 0.852 22.1-177.2 59.4 38.2 -17.9 12.2 -25.3 4 4 A L - 0 0 13 6,-0.2 -1,-0.2 1,-0.1 272,-0.1 -0.440 15.1-163.8 -67.6 140.6 -17.6 8.4 -25.2 5 5 A K + 0 0 141 -2,-0.1 -1,-0.1 0, 0.0 5,-0.1 0.076 42.3 127.9-115.1 23.3 -16.3 7.1 -28.6 6 6 A T - 0 0 11 3,-0.1 156,-0.1 4,-0.1 4,-0.1 -0.320 57.4-135.0 -76.8 161.8 -17.3 3.4 -28.1 7 7 A S S S- 0 0 83 2,-0.1 -1,-0.1 -2,-0.1 3,-0.1 0.884 87.0 -14.5 -84.8 -44.7 -19.3 1.4 -30.7 8 8 A I S > S+ 0 0 30 1,-0.2 3,-1.8 26,-0.0 2,-0.6 0.656 117.1 71.7-125.8 -57.9 -21.8 -0.4 -28.5 9 9 A I T 3 S+ 0 0 2 1,-0.3 -1,-0.2 152,-0.1 26,-0.2 -0.555 109.9 22.2 -72.4 113.5 -21.0 -0.3 -24.7 10 10 A G T 3 S+ 0 0 0 24,-3.1 -1,-0.3 -2,-0.6 -6,-0.2 0.510 75.4 130.6 107.9 7.1 -21.6 3.2 -23.6 11 11 A R S < S+ 0 0 125 -3,-1.8 242,-2.3 23,-0.5 243,-0.4 0.894 90.0 9.8 -55.3 -40.2 -24.0 4.3 -26.3 12 12 A R E S-A 252 0A 65 22,-0.5 24,-2.3 -4,-0.3 2,-0.4 -0.979 73.5-163.0-134.5 153.0 -26.1 5.5 -23.4 13 13 A V E -Ab 251 36A 2 238,-2.1 238,-3.4 -2,-0.3 2,-0.7 -0.989 4.9-159.7-139.0 127.1 -25.2 5.8 -19.8 14 14 A I E -Ab 250 37A 18 22,-3.2 24,-2.6 -2,-0.4 2,-0.4 -0.936 16.1-164.2-110.4 110.7 -27.7 6.1 -16.9 15 15 A Y E -Ab 249 38A 3 234,-3.3 234,-2.4 -2,-0.7 2,-0.4 -0.791 5.0-169.4 -98.6 138.8 -26.0 7.6 -13.8 16 16 A F E -Ab 248 39A 1 22,-2.2 24,-2.2 -2,-0.4 25,-0.3 -0.976 26.6-149.9-126.4 133.7 -27.6 7.4 -10.3 17 17 A Q S S- 0 0 43 230,-2.3 24,-0.4 -2,-0.4 2,-0.3 0.894 95.8 -0.6 -60.4 -39.1 -26.5 9.2 -7.1 18 18 A E S S+ 0 0 105 229,-0.4 -1,-0.3 22,-0.2 2,-0.3 -0.994 71.6 169.3-150.8 147.1 -27.9 6.2 -5.4 19 19 A I B -q 42 0B 16 22,-1.6 24,-2.3 -2,-0.3 25,-0.4 -0.963 40.3-122.2-151.0 162.1 -29.7 3.0 -6.5 20 20 A T S S- 0 0 70 -2,-0.3 24,-2.7 1,-0.3 2,-0.3 0.978 94.0 -26.3 -70.3 -57.1 -30.7 -0.4 -5.0 21 21 A S > - 0 0 3 22,-0.1 4,-2.4 21,-0.1 -1,-0.3 -0.919 46.1-145.2-160.5 129.2 -28.7 -2.4 -7.5 22 22 A T H > S+ 0 0 5 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.871 105.4 53.4 -65.2 -34.8 -27.5 -1.6 -11.0 23 23 A N H > S+ 0 0 8 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.933 110.4 46.7 -65.6 -43.4 -27.9 -5.3 -12.0 24 24 A E H > S+ 0 0 70 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.919 113.0 48.5 -65.2 -42.5 -31.5 -5.3 -10.8 25 25 A F H X S+ 0 0 47 -4,-2.4 4,-2.9 1,-0.2 -1,-0.2 0.924 113.1 48.8 -62.7 -43.4 -32.3 -2.0 -12.6 26 26 A A H < S+ 0 0 0 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.879 113.2 46.0 -63.8 -40.4 -30.8 -3.3 -15.8 27 27 A K H < S+ 0 0 65 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.906 119.6 40.6 -68.8 -41.7 -32.6 -6.6 -15.6 28 28 A T H < S+ 0 0 111 -4,-2.5 -2,-0.2 -5,-0.2 -3,-0.2 0.887 102.6 76.1 -75.3 -43.4 -36.0 -5.0 -14.8 29 29 A S S < S- 0 0 27 -4,-2.9 2,-1.0 -5,-0.2 -4,-0.0 -0.263 85.0-110.3 -76.8 156.3 -35.9 -1.9 -17.1 30 30 A Y + 0 0 233 -2,-0.0 2,-0.3 0, 0.0 -1,-0.1 -0.770 56.8 160.2 -85.3 105.5 -36.5 -1.7 -20.8 31 31 A L - 0 0 38 -2,-1.0 2,-0.1 -5,-0.2 3,-0.1 -0.952 37.7-118.5-132.8 151.6 -33.0 -0.8 -22.1 32 32 A E > - 0 0 88 -2,-0.3 3,-1.8 1,-0.1 33,-0.2 -0.459 46.2 -84.3 -84.5 156.4 -31.1 -0.9 -25.4 33 33 A E T 3 S+ 0 0 62 1,-0.2 33,-0.2 -2,-0.1 -1,-0.1 -0.336 115.1 28.0 -60.1 138.9 -28.0 -3.0 -25.9 34 34 A G T 3 S+ 0 0 0 31,-3.6 -24,-3.1 1,-0.3 -22,-0.5 0.291 82.4 141.0 93.5 -11.0 -24.9 -1.2 -24.8 35 35 A T < - 0 0 2 -3,-1.8 30,-2.2 30,-0.2 2,-0.5 -0.500 40.3-149.4 -70.0 131.9 -26.6 0.9 -22.1 36 36 A V E -bC 13 64A 0 -24,-2.3 -22,-3.2 -2,-0.2 2,-0.5 -0.890 5.7-159.3-105.5 131.3 -24.5 1.3 -19.0 37 37 A I E +bC 14 63A 0 26,-3.1 26,-2.3 -2,-0.5 2,-0.3 -0.957 22.1 170.0-110.2 121.5 -26.1 1.6 -15.6 38 38 A V E -bC 15 62A 0 -24,-2.6 -22,-2.2 -2,-0.5 2,-0.3 -0.990 11.5-175.1-138.1 143.3 -23.8 3.2 -13.0 39 39 A A E -bC 16 61A 0 22,-1.9 22,-0.7 -2,-0.3 -22,-0.2 -0.986 33.7-132.4-139.8 149.1 -24.3 4.6 -9.5 40 40 A D S S- 0 0 10 -24,-2.2 19,-0.5 -2,-0.3 18,-0.3 0.867 97.0 -1.7 -63.4 -37.0 -22.2 6.3 -6.8 41 41 A K - 0 0 68 -24,-0.4 -22,-1.6 -25,-0.3 2,-0.4 -0.990 63.7-141.9-153.3 154.8 -23.5 3.8 -4.3 42 42 A Q B -q 19 0B 22 13,-1.6 13,-0.5 -2,-0.3 -22,-0.2 -0.951 2.3-164.0-120.1 139.5 -25.9 0.8 -4.1 43 43 A T S S+ 0 0 60 -24,-2.3 -23,-0.2 -2,-0.4 -22,-0.1 0.672 95.1 25.3 -93.8 -20.1 -28.1 0.1 -1.1 44 44 A M S S+ 0 0 121 -24,-2.7 -1,-0.2 -25,-0.4 -24,-0.1 -0.233 80.5 160.6-137.3 44.9 -28.8 -3.5 -2.1 45 45 A G - 0 0 2 8,-0.4 8,-2.2 -3,-0.2 2,-0.3 -0.388 18.9-175.2 -67.0 147.8 -25.8 -4.5 -4.2 46 46 A H B -R 52 0C 24 6,-0.3 6,-0.2 8,-0.1 2,-0.1 -0.958 25.4-158.9-146.8 164.2 -25.4 -8.2 -4.5 47 47 A G > - 0 0 18 4,-2.7 3,-0.8 1,-0.4 6,-0.1 -0.097 62.9 -28.3-113.5-145.1 -23.2 -11.1 -5.8 48 48 A R G > S+ 0 0 55 1,-0.2 3,-2.5 2,-0.2 -1,-0.4 -0.352 129.4 12.7 -73.0 155.7 -24.3 -14.7 -6.5 49 49 A L G 3 S- 0 0 139 1,-0.3 -1,-0.2 -3,-0.1 180,-0.0 0.861 134.1 -65.2 45.6 40.5 -27.2 -16.2 -4.5 50 50 A N G < S+ 0 0 129 -3,-0.8 -1,-0.3 1,-0.2 -2,-0.2 0.728 83.6 172.1 56.0 27.6 -28.0 -12.7 -3.3 51 51 A A < - 0 0 54 -3,-2.5 -4,-2.7 1,-0.1 2,-0.2 -0.377 41.7 -98.9 -63.1 144.9 -24.7 -12.4 -1.4 52 52 A K B -R 46 0C 126 -6,-0.2 2,-0.6 1,-0.0 -6,-0.3 -0.486 34.3-162.1 -71.3 131.4 -24.2 -8.9 -0.1 53 53 A W - 0 0 43 -8,-2.2 -8,-0.4 -2,-0.2 2,-0.4 -0.957 18.1-133.6-117.1 112.1 -22.0 -6.7 -2.1 54 54 A E + 0 0 100 -2,-0.6 -11,-0.1 1,-0.1 -8,-0.1 -0.509 28.6 177.0 -65.9 121.2 -20.7 -3.6 -0.2 55 55 A S + 0 0 6 -13,-0.5 -13,-1.6 -2,-0.4 -1,-0.1 -0.445 9.9 161.3-128.2 60.5 -21.1 -0.6 -2.5 56 56 A P > - 0 0 46 0, 0.0 3,-1.3 0, 0.0 78,-0.1 -0.229 51.9 -75.7 -76.3 168.7 -20.1 2.6 -0.8 57 57 A E T 3 S+ 0 0 119 1,-0.2 78,-0.3 76,-0.1 -16,-0.1 -0.356 114.2 49.6 -61.2 140.9 -19.2 5.9 -2.4 58 58 A G T 3 S+ 0 0 20 1,-0.5 75,-3.1 -18,-0.3 76,-0.4 0.144 91.8 92.1 114.7 -18.6 -15.8 5.8 -4.0 59 59 A G S < S- 0 0 0 -3,-1.3 2,-0.7 -19,-0.5 -1,-0.5 -0.511 78.1-110.0-103.6 173.8 -16.1 2.6 -6.0 60 60 A L E + D 0 130A 1 70,-2.9 70,-2.6 -2,-0.2 2,-0.6 -0.907 36.9 173.7-108.4 109.2 -17.2 1.7 -9.5 61 61 A W E +CD 39 129A 1 -2,-0.7 -22,-1.9 -22,-0.7 2,-0.3 -0.945 18.6 144.2-119.1 108.7 -20.6 -0.1 -9.5 62 62 A L E -CD 38 128A 1 66,-2.3 66,-3.0 -2,-0.6 2,-0.3 -0.962 32.6-157.2-146.1 162.7 -22.0 -0.6 -13.0 63 63 A S E -CD 37 127A 0 -26,-2.3 -26,-3.1 -2,-0.3 2,-0.4 -0.983 11.5-151.8-138.1 146.7 -24.0 -3.0 -15.2 64 64 A I E -CD 36 126A 0 62,-2.1 62,-2.7 -2,-0.3 2,-0.5 -0.982 12.8-135.6-124.8 132.3 -24.1 -3.3 -19.0 65 65 A V E + D 0 125A 5 -30,-2.2 -31,-3.6 -2,-0.4 2,-0.3 -0.746 32.4 176.7 -86.5 125.4 -27.0 -4.5 -21.1 66 66 A L E - D 0 124A 1 58,-3.1 58,-3.0 -2,-0.5 -33,-0.0 -0.922 30.2-172.8-130.4 155.9 -25.9 -6.9 -23.8 67 67 A S - 0 0 46 -2,-0.3 56,-0.1 56,-0.2 -34,-0.1 -0.522 29.5-153.8-144.2 66.4 -27.6 -9.0 -26.5 68 68 A P - 0 0 21 0, 0.0 2,-1.1 0, 0.0 7,-0.1 -0.129 12.0-145.7 -48.8 128.5 -24.7 -11.1 -27.9 69 69 A K + 0 0 157 2,-0.0 -2,-0.0 0, 0.0 0, 0.0 -0.485 65.6 104.6 -95.1 61.5 -25.0 -12.3 -31.4 70 70 A V S S- 0 0 24 -2,-1.1 5,-0.1 1,-0.1 102,-0.1 -0.914 81.0 -77.0-136.3 161.3 -23.1 -15.6 -30.7 71 71 A P >> - 0 0 77 0, 0.0 3,-1.7 0, 0.0 4,-0.7 -0.161 44.5-112.8 -56.0 152.8 -24.1 -19.3 -30.2 72 72 A Q G >4 S+ 0 0 165 1,-0.3 3,-0.7 2,-0.2 -2,-0.0 0.820 115.6 66.2 -58.8 -31.3 -25.7 -20.2 -26.9 73 73 A K G 34 S+ 0 0 92 1,-0.2 -1,-0.3 2,-0.1 4,-0.0 0.725 100.3 51.5 -64.3 -20.0 -22.7 -22.3 -26.0 74 74 A D G X4 S+ 0 0 6 -3,-1.7 3,-2.3 1,-0.2 -1,-0.2 0.714 84.0 86.4 -90.2 -20.9 -20.6 -19.1 -26.0 75 75 A L G X< S+ 0 0 51 -3,-0.7 3,-2.1 -4,-0.7 4,-0.2 0.824 77.3 67.2 -49.2 -39.2 -22.8 -17.1 -23.6 76 76 A P G 3 S+ 0 0 85 0, 0.0 3,-0.5 0, 0.0 -1,-0.3 0.638 90.1 67.1 -60.0 -11.4 -21.1 -18.5 -20.5 77 77 A K G <> S+ 0 0 0 -3,-2.3 4,-0.9 1,-0.2 3,-0.5 0.471 72.6 90.6 -88.9 -1.2 -17.9 -16.6 -21.5 78 78 A I H <> S+ 0 0 0 -3,-2.1 4,-1.4 1,-0.2 3,-0.4 0.834 78.1 61.3 -64.4 -32.6 -19.4 -13.2 -20.9 79 79 A V H > S+ 0 0 12 -3,-0.5 4,-2.3 1,-0.2 -1,-0.2 0.878 100.1 56.9 -61.3 -35.4 -18.2 -13.1 -17.3 80 80 A F H > S+ 0 0 5 -3,-0.5 4,-3.0 -4,-0.2 5,-0.3 0.829 98.0 59.9 -65.3 -32.3 -14.7 -13.3 -18.6 81 81 A L H X S+ 0 0 4 -4,-0.9 4,-2.3 -3,-0.4 -1,-0.2 0.928 108.9 45.1 -60.9 -41.9 -15.2 -10.2 -20.7 82 82 A G H X S+ 0 0 0 -4,-1.4 4,-2.1 2,-0.2 -2,-0.2 0.937 113.9 47.6 -66.3 -47.0 -15.8 -8.4 -17.5 83 83 A A H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.918 115.3 44.7 -62.1 -44.6 -12.9 -9.9 -15.6 84 84 A V H X S+ 0 0 0 -4,-3.0 4,-3.0 2,-0.2 5,-0.2 0.908 109.6 55.9 -67.4 -40.4 -10.4 -9.2 -18.4 85 85 A G H X S+ 0 0 0 -4,-2.3 4,-2.1 -5,-0.3 -1,-0.2 0.914 109.6 47.1 -57.0 -41.7 -11.8 -5.7 -18.9 86 86 A V H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.917 111.2 50.8 -66.4 -43.8 -11.1 -5.0 -15.2 87 87 A V H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 10,-0.3 0.931 110.3 49.5 -60.7 -44.8 -7.6 -6.5 -15.4 88 88 A E H X S+ 0 0 41 -4,-3.0 4,-1.7 1,-0.2 -1,-0.2 0.910 111.9 48.5 -61.7 -41.8 -6.7 -4.4 -18.5 89 89 A T H X S+ 0 0 0 -4,-2.1 4,-1.1 -5,-0.2 -1,-0.2 0.925 110.5 51.0 -64.1 -42.7 -7.9 -1.3 -16.8 90 90 A L H ><>S+ 0 0 0 -4,-2.6 5,-2.9 1,-0.2 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3,-0.4 -0.933 57.1 -69.3-102.7 107.8 -9.5 -15.9 -9.7 101 101 A W T 4 S- 0 0 9 -2,-0.8 131,-0.2 86,-0.3 4,-0.0 -0.113 101.9 -11.5 -45.0 130.4 -11.7 -18.2 -11.8 102 102 A P T 4 S+ 0 0 4 0, 0.0 -1,-0.3 0, 0.0 -19,-0.2 -0.987 131.8 3.3-117.4 -1.7 -14.1 -17.3 -13.0 103 103 A N T 4 S+ 0 0 18 -3,-0.4 12,-1.7 -20,-0.1 2,-0.3 0.373 96.2 89.7-125.7 4.2 -15.4 -13.9 -11.8 104 104 A D E < -EG 100 114A 10 -4,-2.2 -4,-2.6 10,-0.2 2,-0.5 -0.769 50.1-156.7-110.2 151.7 -13.0 -12.4 -9.4 105 105 A V E -EG 99 113A 0 8,-2.1 7,-2.4 -2,-0.3 8,-1.5 -0.995 19.8-171.6-122.7 126.6 -10.0 -10.1 -9.8 106 106 A L E -EG 98 111A 7 -8,-3.5 -8,-2.7 -2,-0.5 2,-0.4 -0.826 20.2-158.8-118.3 157.9 -7.4 -10.1 -7.1 107 107 A V E > S- G 0 110A 4 3,-2.3 3,-1.6 -2,-0.3 -10,-0.1 -0.975 92.0 -12.8-133.7 114.5 -4.3 -8.0 -6.2 108 108 A N T 3 S- 0 0 113 -12,-0.4 3,-0.1 -2,-0.4 -1,-0.1 0.894 129.9 -58.5 56.2 40.8 -1.9 -9.9 -4.0 109 109 A Y T 3 S+ 0 0 123 1,-0.2 2,-0.4 -11,-0.1 -1,-0.3 0.586 112.6 120.3 65.5 15.3 -4.8 -12.4 -3.4 110 110 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