==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 23-APR-04 1T2W . COMPND 2 MOLECULE: SORTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR Y.ZONG,T.W.BICE,H.TON-THAT,O.SCHNEEWIND,S.V.NARAYANA . 427 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22108.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 262 61.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 31 7.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 116 27.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 1.4 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 . 3 0.7 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 . 39 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 3.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 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 0 0 3 0 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 . 2 1 0 0 0 0 3 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 3 5 0 4 3 0 0 0 3 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 2 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 62 A K 0 0 217 0, 0.0 49,-0.1 0, 0.0 48,-0.0 0.000 360.0 360.0 360.0 149.5 -11.9 -11.8 3.3 2 63 A P - 0 0 25 0, 0.0 47,-0.4 0, 0.0 2,-0.4 -0.180 360.0-158.9 -48.4 128.1 -14.8 -12.1 0.9 3 64 A Q - 0 0 169 45,-0.1 83,-0.1 46,-0.1 45,-0.1 -0.920 15.2-132.4-120.3 142.7 -17.1 -9.1 1.2 4 65 A I - 0 0 43 -2,-0.4 8,-0.1 43,-0.2 7,-0.1 -0.747 39.4-105.5 -88.9 132.3 -20.8 -8.6 0.2 5 66 A P - 0 0 38 0, 0.0 -1,-0.1 0, 0.0 7,-0.1 -0.191 11.5-143.8 -57.8 145.7 -21.4 -5.4 -1.8 6 67 A K S S+ 0 0 203 22,-0.1 2,-0.6 2,-0.0 -2,-0.0 0.831 87.2 81.7 -77.4 -33.9 -23.0 -2.4 -0.1 7 68 A D S > S- 0 0 83 1,-0.2 3,-1.7 4,-0.1 -1,-0.0 -0.644 75.4-151.1 -74.0 115.3 -24.8 -1.6 -3.3 8 69 A K T 3 S+ 0 0 61 -2,-0.6 -1,-0.2 1,-0.3 -2,-0.0 0.639 91.6 62.2 -64.1 -14.6 -27.8 -4.0 -3.4 9 70 A S T 3 S+ 0 0 48 18,-0.1 2,-0.4 2,-0.1 -1,-0.3 0.485 86.7 91.9 -91.8 -0.3 -27.8 -4.0 -7.2 10 71 A K S < S- 0 0 64 -3,-1.7 2,-0.1 1,-0.0 0, 0.0 -0.802 81.4-114.4-101.3 134.8 -24.3 -5.6 -7.4 11 72 A V - 0 0 23 -2,-0.4 16,-0.2 16,-0.1 3,-0.1 -0.374 25.5-174.7 -64.5 135.8 -23.7 -9.4 -7.6 12 73 A A - 0 0 8 14,-3.3 74,-0.3 1,-0.2 2,-0.3 0.615 60.5 -33.6-105.4 -19.3 -21.9 -10.8 -4.5 13 74 A G E -A 26 0A 0 13,-1.5 13,-3.3 72,-0.1 2,-0.4 -0.962 55.7-100.6-176.2-168.9 -21.5 -14.4 -5.7 14 75 A Y E -AB 25 84A 38 70,-2.0 70,-3.3 11,-0.3 2,-0.4 -1.000 21.4-158.7-140.7 137.1 -22.7 -17.3 -7.7 15 76 A I E -AB 24 83A 0 9,-3.0 9,-2.6 -2,-0.4 2,-0.4 -0.957 10.7-175.6-120.0 136.6 -24.5 -20.5 -6.5 16 77 A E E +AB 23 82A 20 66,-2.7 66,-3.1 -2,-0.4 7,-0.2 -0.995 17.9 175.2-135.7 133.9 -24.6 -23.7 -8.4 17 78 A I E > > -A 22 0A 0 5,-2.2 5,-2.1 -2,-0.4 3,-1.7 -0.787 11.1-171.7-134.9 86.6 -26.4 -27.0 -7.8 18 79 A P G > 5S+ 0 0 32 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 0.824 81.4 60.6 -45.8 -47.2 -25.7 -29.2 -10.9 19 80 A D G 3 5S+ 0 0 85 61,-0.4 62,-0.1 1,-0.3 57,-0.0 0.756 115.2 35.8 -58.1 -25.8 -28.1 -32.0 -9.9 20 81 A A G < 5S- 0 0 0 -3,-1.7 -1,-0.3 2,-0.1 51,-0.1 0.299 111.6-119.2-109.3 7.1 -30.9 -29.5 -10.0 21 82 A D T < 5 + 0 0 103 -3,-1.5 2,-0.5 -4,-0.3 -2,-0.1 0.802 59.2 156.4 58.9 33.0 -29.5 -27.5 -12.9 22 83 A I E < +A 17 0A 2 -5,-2.1 -5,-2.2 49,-0.1 2,-0.3 -0.785 14.1 160.0 -95.9 129.5 -29.3 -24.4 -10.8 23 84 A K E +A 16 0A 95 -2,-0.5 -7,-0.2 -7,-0.2 45,-0.2 -0.855 18.7 158.1-146.3 103.3 -26.8 -21.6 -11.8 24 85 A E E -A 15 0A 34 -9,-2.6 -9,-3.0 -2,-0.3 2,-0.2 -0.986 41.7-123.4-139.0 143.4 -27.6 -18.2 -10.2 25 86 A P E -A 14 0A 36 0, 0.0 15,-0.7 0, 0.0 2,-0.5 -0.539 33.8-136.0 -75.5 147.8 -25.9 -15.0 -9.4 26 87 A V E -Ac 13 40A 0 -13,-3.3 -14,-3.3 -2,-0.2 -13,-1.5 -0.936 18.8-162.1-111.5 128.9 -26.3 -14.1 -5.7 27 88 A Y E - c 0 41A 34 13,-2.4 15,-2.3 -2,-0.5 -16,-0.1 -0.644 30.6 -83.4-105.7 164.1 -27.2 -10.6 -4.6 28 89 A P - 0 0 2 0, 0.0 -1,-0.1 0, 0.0 17,-0.1 -0.201 63.0 -92.9 -61.7 155.8 -26.9 -8.8 -1.2 29 90 A G S S+ 0 0 3 15,-0.5 14,-0.2 16,-0.1 2,-0.2 -0.239 81.6 93.2 -90.6-175.7 -29.7 -9.3 1.3 30 91 A P S S- 0 0 46 0, 0.0 2,-1.8 0, 0.0 14,-0.2 0.598 71.1-125.4 -73.2 160.1 -32.1 -8.9 2.9 31 92 A A + 0 0 3 12,-1.7 -2,-0.1 -2,-0.2 12,-0.1 -0.519 50.3 153.6 -78.0 81.7 -34.2 -11.2 0.6 32 93 A T > - 0 0 40 -2,-1.8 4,-2.6 1,-0.1 5,-0.3 -0.507 62.2 -95.5 -99.0 172.4 -37.1 -8.9 -0.3 33 94 A P H > S+ 0 0 55 0, 0.0 4,-1.2 0, 0.0 5,-0.1 0.892 125.8 53.5 -57.7 -38.7 -39.2 -9.1 -3.5 34 95 A E H > S+ 0 0 117 2,-0.2 4,-1.0 1,-0.2 3,-0.2 0.933 110.4 46.0 -62.1 -45.4 -36.9 -6.5 -5.1 35 96 A Q H >> S+ 0 0 5 1,-0.2 4,-1.8 2,-0.2 3,-0.8 0.929 113.7 47.7 -63.4 -44.6 -33.8 -8.4 -4.3 36 97 A L H 3< S+ 0 0 0 -4,-2.6 -1,-0.2 1,-0.3 23,-0.2 0.687 103.5 62.8 -70.2 -16.4 -35.2 -11.7 -5.5 37 98 A N H 3< S+ 0 0 131 -4,-1.2 -1,-0.3 -5,-0.3 -2,-0.2 0.802 107.1 45.4 -74.4 -27.9 -36.4 -9.9 -8.7 38 99 A R H << S- 0 0 95 -4,-1.0 2,-0.3 -3,-0.8 -2,-0.2 0.873 132.8 -73.8 -78.9 -40.9 -32.7 -9.4 -9.3 39 100 A G S < S- 0 0 2 -4,-1.8 -1,-0.4 -5,-0.1 -13,-0.1 -0.949 73.8 -34.7 165.9-174.9 -31.7 -13.0 -8.5 40 101 A V E -c 26 0A 0 -15,-0.7 -13,-2.4 -2,-0.3 2,-0.3 -0.384 69.6-168.8 -64.1 152.2 -31.3 -15.3 -5.5 41 102 A S E -cD 27 57A 0 16,-2.1 16,-3.2 -15,-0.3 -12,-0.1 -0.957 26.9 -82.4-143.9 162.2 -30.1 -13.3 -2.5 42 103 A F E - D 0 56A 0 -15,-2.3 14,-0.3 -2,-0.3 -7,-0.0 -0.330 39.2-127.6 -63.5 145.5 -28.7 -13.5 1.0 43 104 A A S S+ 0 0 5 12,-3.0 -12,-1.7 -13,-0.2 2,-0.3 0.924 86.0 35.4 -59.6 -52.7 -31.3 -14.0 3.6 44 105 A E S > S- 0 0 66 11,-0.3 3,-1.1 -14,-0.2 -15,-0.5 -0.743 71.4-131.2-109.6 155.8 -30.3 -11.2 6.0 45 106 A E T 3 S+ 0 0 132 -2,-0.3 -16,-0.1 1,-0.3 -1,-0.1 0.800 110.3 52.0 -72.0 -28.1 -28.9 -7.7 5.4 46 107 A N T 3 S+ 0 0 115 2,-0.1 -1,-0.3 -3,-0.0 -3,-0.0 0.080 81.6 141.4 -95.9 21.6 -26.2 -8.3 8.0 47 108 A E < - 0 0 13 -3,-1.1 2,-0.4 8,-0.1 -43,-0.2 -0.226 34.4-156.8 -62.7 155.2 -25.0 -11.6 6.4 48 109 A S > - 0 0 42 5,-0.2 3,-2.0 -45,-0.1 -45,-0.1 -0.997 23.9-140.6-140.3 134.6 -21.3 -12.4 6.4 49 110 A L T 3 S+ 0 0 5 -47,-0.4 -46,-0.1 -2,-0.4 5,-0.1 0.542 106.3 58.7 -68.9 -4.3 -19.3 -14.8 4.2 50 111 A D T 3 S+ 0 0 99 -48,-0.1 -1,-0.3 -49,-0.1 4,-0.0 0.403 83.0 116.2-103.1 0.9 -17.3 -15.7 7.3 51 112 A D S < S- 0 0 51 -3,-2.0 66,-0.2 1,-0.1 3,-0.2 -0.292 72.0-128.0 -70.6 154.7 -20.4 -16.9 9.1 52 113 A Q S S+ 0 0 54 1,-0.2 65,-2.8 64,-0.1 2,-0.5 0.833 103.1 34.4 -69.1 -33.8 -20.9 -20.6 10.2 53 114 A N E S- e 0 117A 15 63,-0.2 2,-0.5 58,-0.1 -1,-0.2 -0.979 71.7-171.0-127.6 118.9 -24.2 -20.6 8.5 54 115 A I E - e 0 118A 2 63,-2.1 65,-2.7 -2,-0.5 2,-0.5 -0.945 12.0-154.4-110.3 125.5 -24.8 -18.5 5.3 55 116 A S E - e 0 119A 0 -2,-0.5 -12,-3.0 63,-0.2 2,-0.4 -0.876 12.7-178.5-108.3 131.9 -28.4 -18.3 4.2 56 117 A I E -De 42 120A 0 63,-2.4 65,-3.0 -2,-0.5 2,-0.3 -0.990 10.8-154.7-128.5 130.3 -29.6 -17.7 0.6 57 118 A A E -De 41 121A 0 -16,-3.2 -16,-2.1 -2,-0.4 2,-0.3 -0.815 12.5-178.7-107.3 144.0 -33.2 -17.4 -0.5 58 119 A G E - e 0 122A 0 63,-3.0 65,-3.3 -2,-0.3 -18,-0.1 -0.991 25.0-108.9-142.2 150.1 -34.6 -18.1 -4.0 59 120 A H E - e 0 123A 37 -2,-0.3 10,-1.6 63,-0.2 2,-0.4 -0.277 14.7-145.6 -74.5 159.9 -37.9 -17.9 -5.7 60 121 A T + 0 0 51 63,-0.8 2,-0.3 9,-0.2 8,-0.1 -0.999 26.7 166.8-124.8 121.1 -40.1 -20.8 -6.9 61 122 A F > - 0 0 88 -2,-0.4 3,-2.3 6,-0.4 6,-0.3 -0.842 25.2-161.0-144.7 102.2 -42.0 -20.0 -10.1 62 123 A I T 3 S+ 0 0 141 -2,-0.3 -1,-0.1 1,-0.3 4,-0.0 0.669 88.8 69.6 -57.6 -21.8 -43.8 -22.8 -12.0 63 124 A D T 3 S+ 0 0 118 1,-0.3 -1,-0.3 2,-0.1 0, 0.0 0.723 109.5 37.7 -68.9 -19.2 -43.9 -20.7 -15.2 64 125 A R S X S- 0 0 143 -3,-2.3 3,-2.5 1,-0.1 -3,-0.3 -0.736 73.3-168.7-136.0 85.1 -40.1 -21.2 -15.3 65 126 A P T 3 S+ 0 0 79 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.711 89.7 39.9 -41.3 -36.4 -39.1 -24.7 -14.2 66 127 A N T 3 S+ 0 0 91 4,-0.1 2,-0.5 5,-0.1 -4,-0.1 0.023 85.5 126.2-109.8 26.8 -35.4 -23.8 -13.9 67 128 A Y S X S- 0 0 38 -3,-2.5 3,-2.6 -6,-0.3 -6,-0.4 -0.749 83.7 -55.8 -89.4 125.1 -35.8 -20.3 -12.5 68 129 A Q T 3 S- 0 0 3 -2,-0.5 3,-0.4 1,-0.3 -8,-0.1 -0.167 121.5 -13.2 43.9-117.6 -33.9 -19.7 -9.3 69 130 A F T > S+ 0 0 2 -10,-1.6 3,-1.4 1,-0.2 -1,-0.3 0.186 100.0 111.1-101.2 19.7 -34.9 -22.4 -6.7 70 131 A T T < S+ 0 0 30 -3,-2.6 3,-0.3 1,-0.3 -1,-0.2 0.858 88.0 37.7 -58.1 -35.8 -38.0 -23.7 -8.5 71 132 A N T > S+ 0 0 57 -3,-0.4 3,-1.8 -4,-0.2 -1,-0.3 0.188 80.5 113.1-103.6 17.8 -36.1 -27.0 -9.2 72 133 A L G X + 0 0 0 -3,-1.4 3,-2.1 1,-0.3 -1,-0.2 0.749 63.4 72.3 -62.4 -25.2 -34.2 -27.3 -5.9 73 134 A K G 3 S+ 0 0 116 -3,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.722 84.3 71.2 -63.3 -17.5 -36.2 -30.4 -4.8 74 135 A A G < S+ 0 0 42 -3,-1.8 2,-1.0 -54,-0.1 -1,-0.3 0.591 78.1 88.9 -73.9 -9.9 -34.2 -32.2 -7.4 75 136 A A < - 0 0 0 -3,-2.1 3,-0.1 -4,-0.1 -1,-0.1 -0.785 65.5-175.1 -94.0 100.1 -31.1 -31.9 -5.2 76 137 A K > - 0 0 142 -2,-1.0 3,-2.4 1,-0.2 18,-0.3 -0.136 41.0 -51.9 -86.1-178.6 -31.1 -35.0 -2.9 77 138 A K T 3 S+ 0 0 146 1,-0.3 -1,-0.2 19,-0.1 18,-0.2 -0.292 128.8 21.1 -54.4 132.0 -28.9 -36.0 -0.1 78 139 A G T 3 S+ 0 0 35 16,-2.8 -1,-0.3 1,-0.3 17,-0.1 0.268 85.0 147.5 92.3 -13.4 -25.3 -35.9 -1.2 79 140 A S < - 0 0 4 -3,-2.4 15,-2.6 14,-0.1 -1,-0.3 -0.335 51.4-114.2 -59.7 136.0 -25.9 -33.5 -4.1 80 141 A M E - F 0 93A 18 13,-0.2 2,-0.4 -3,-0.1 -61,-0.4 -0.505 29.4-167.1 -74.9 137.3 -22.9 -31.1 -4.7 81 142 A V E - F 0 92A 0 11,-3.0 11,-2.7 -2,-0.2 2,-0.5 -0.995 2.6-161.0-127.6 127.5 -23.4 -27.4 -4.1 82 143 A Y E -BF 16 91A 2 -66,-3.1 -66,-2.7 -2,-0.4 2,-0.6 -0.943 5.1-171.2-115.0 123.5 -20.9 -24.8 -5.3 83 144 A F E -BF 15 90A 0 7,-2.8 7,-3.0 -2,-0.5 2,-0.5 -0.945 12.7-160.5-114.0 112.1 -20.8 -21.3 -3.8 84 145 A K E +BF 14 89A 5 -70,-3.3 -70,-2.0 -2,-0.6 2,-0.2 -0.833 14.5 171.9-102.2 126.8 -18.4 -19.1 -5.7 85 146 A V E > - 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0 0 14 45,-3.1 -16,-0.1 2,-0.3 45,-0.1 -0.300 33.3 -91.0 -99.1-173.7 -27.8 -33.0 4.0 96 157 A S E S+ 0 0 83 1,-0.2 2,-1.5 -2,-0.1 -19,-0.1 0.536 107.2 89.2 -76.3 -7.0 -30.9 -34.9 5.1 97 158 A I E + 0 0 34 43,-0.3 43,-3.1 9,-0.0 2,-0.3 -0.689 65.6 131.0 -91.2 83.4 -32.4 -31.6 6.1 98 159 A R E + G 0 139A 52 -2,-1.5 41,-0.3 41,-0.3 3,-0.1 -0.996 58.8 6.4-141.8 145.5 -34.0 -30.8 2.8 99 160 A D E S+ 0 0 45 39,-0.5 2,-0.4 -2,-0.3 40,-0.2 0.894 90.5 142.3 54.4 43.8 -37.3 -29.6 1.5 100 161 A V E - G 0 138A 21 38,-1.6 38,-2.8 -3,-0.1 -1,-0.2 -0.900 59.3-102.2-118.5 147.0 -38.5 -29.2 5.0 101 162 A K >> - 0 0 105 -2,-0.4 5,-0.7 36,-0.2 4,-0.6 -0.375 36.5-117.2 -61.7 139.5 -40.8 -26.5 6.6 102 163 A P T 45S+ 0 0 13 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.809 96.7 46.5 -46.7 -41.5 -38.8 -23.9 8.5 103 164 A T T 45S- 0 0 109 1,-0.1 4,-0.1 2,-0.1 -2,-0.1 -0.938 124.4 -12.7-118.9 130.5 -40.4 -24.7 11.8 104 165 A D T 45S+ 0 0 153 -2,-0.5 3,-0.1 2,-0.3 -1,-0.1 0.076 118.0 74.5 77.1 -21.4 -41.0 -28.1 13.4 105 166 A V T <5S- 0 0 84 -4,-0.6 2,-0.3 1,-0.4 -1,-0.1 0.814 117.2 -11.5 -85.8 -33.1 -40.3 -30.2 10.3 106 167 A G < + 0 0 7 -5,-0.7 -1,-0.4 -9,-0.1 -2,-0.3 -0.978 68.9 173.0-161.4 155.0 -36.6 -29.5 10.7 107 168 A V - 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