==== 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 22-APR-04 1T2O . COMPND 2 MOLECULE: SORTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR Y.ZONG,T.W.BICE,H.TON-THAT,O.SCHNEEWIND,S.V.NARAYANA . 425 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22337.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 259 60.9 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 27.3 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 . 38 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 17 4.0 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 . 1 3 4 0 7 1 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 2 1 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 61 A A 0 0 130 0, 0.0 87,-0.1 0, 0.0 216,-0.0 0.000 360.0 360.0 360.0 -40.9 -8.9 -10.8 2.5 2 62 A K - 0 0 143 1,-0.1 2,-0.1 86,-0.0 49,-0.1 -0.253 360.0-104.0 -63.3 145.1 -12.4 -12.0 3.4 3 63 A P - 0 0 12 0, 0.0 2,-0.3 0, 0.0 47,-0.3 -0.450 40.0-149.9 -69.5 142.4 -15.1 -12.0 0.7 4 64 A Q - 0 0 154 -2,-0.1 45,-0.1 82,-0.1 3,-0.0 -0.872 10.8-128.5-119.8 150.9 -17.6 -9.1 1.2 5 65 A I - 0 0 33 -2,-0.3 8,-0.1 43,-0.1 7,-0.1 -0.863 39.3-107.3 -97.3 121.5 -21.3 -8.7 0.3 6 66 A P - 0 0 29 0, 0.0 7,-0.1 0, 0.0 -1,-0.1 -0.022 12.9-147.4 -46.1 140.2 -22.0 -5.5 -1.7 7 67 A K S S+ 0 0 181 1,-0.1 2,-0.9 22,-0.1 -2,-0.0 0.806 85.4 82.1 -79.9 -30.0 -23.8 -2.7 0.1 8 68 A D S > S- 0 0 76 1,-0.2 3,-2.8 4,-0.0 -1,-0.1 -0.690 76.9-149.5 -78.7 105.9 -25.5 -1.8 -3.2 9 69 A K T 3 S+ 0 0 51 -2,-0.9 -1,-0.2 1,-0.3 4,-0.1 0.576 92.4 63.9 -51.0 -13.1 -28.5 -4.3 -3.3 10 70 A S T 3 S+ 0 0 50 18,-0.1 2,-0.3 2,-0.1 -1,-0.3 0.537 83.3 90.4 -94.1 -5.5 -28.2 -4.2 -7.1 11 71 A K S < S- 0 0 72 -3,-2.8 2,-0.4 1,-0.1 0, 0.0 -0.727 83.7-110.8 -95.9 141.0 -24.8 -5.7 -7.4 12 72 A V - 0 0 40 -2,-0.3 16,-0.2 1,-0.2 3,-0.1 -0.522 28.2-173.0 -69.6 122.4 -24.2 -9.5 -7.7 13 73 A A - 0 0 10 14,-2.4 2,-0.3 -2,-0.4 15,-0.2 0.744 58.5 -41.0 -88.1 -27.2 -22.6 -10.8 -4.5 14 74 A G E -A 27 0A 0 13,-1.7 13,-4.2 72,-0.1 2,-0.4 -0.978 55.8 -89.4-176.4-172.6 -22.0 -14.3 -5.7 15 75 A Y E -AB 26 85A 45 70,-2.5 70,-2.8 -2,-0.3 2,-0.4 -0.986 23.5-164.0-127.2 134.2 -23.0 -17.4 -7.6 16 76 A I E -AB 25 84A 0 9,-2.8 9,-3.2 -2,-0.4 2,-0.4 -0.955 12.1-176.0-117.0 133.7 -25.0 -20.4 -6.3 17 77 A E E +AB 24 83A 7 66,-2.7 66,-3.1 -2,-0.4 7,-0.2 -0.994 19.9 174.3-134.9 138.0 -25.0 -23.7 -8.3 18 78 A I E > > -A 23 0A 0 5,-2.7 5,-1.8 -2,-0.4 3,-1.8 -0.726 11.3-171.6-141.5 83.8 -26.8 -27.0 -7.8 19 79 A P G > 5S+ 0 0 33 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 0.760 80.8 60.9 -45.4 -43.4 -26.1 -29.2 -10.9 20 80 A D G 3 5S+ 0 0 96 61,-0.4 62,-0.1 1,-0.3 60,-0.0 0.751 114.6 37.0 -62.7 -23.4 -28.6 -32.0 -10.0 21 81 A A G < 5S- 0 0 0 -3,-1.8 -1,-0.3 2,-0.1 51,-0.2 0.295 112.0-119.0-110.1 7.0 -31.4 -29.5 -10.2 22 82 A D T < 5 + 0 0 127 -3,-1.3 2,-0.5 -4,-0.2 -2,-0.1 0.847 61.4 152.3 58.2 37.6 -29.9 -27.5 -13.1 23 83 A I E < +A 18 0A 9 -5,-1.8 -5,-2.7 49,-0.1 2,-0.3 -0.883 16.1 159.6-105.6 126.6 -29.7 -24.4 -10.9 24 84 A K E +A 17 0A 97 -2,-0.5 -7,-0.2 -7,-0.2 45,-0.1 -0.897 19.9 168.4-142.9 107.9 -27.0 -21.7 -11.6 25 85 A E E -A 16 0A 42 -9,-3.2 -9,-2.8 -2,-0.3 2,-0.2 -0.972 38.8-127.7-136.9 134.7 -27.9 -18.4 -10.1 26 86 A P E -A 15 0A 25 0, 0.0 15,-0.6 0, 0.0 2,-0.5 -0.542 35.4-139.0 -68.7 137.2 -26.3 -15.0 -9.4 27 87 A V E -Ac 14 41A 0 -13,-4.2 -14,-2.4 -2,-0.2 -13,-1.7 -0.890 17.5-159.9-102.7 133.4 -26.9 -14.3 -5.7 28 88 A Y E - c 0 42A 42 13,-2.8 15,-2.0 -2,-0.5 -16,-0.1 -0.643 29.0 -85.0-107.2 165.5 -27.8 -10.7 -4.7 29 89 A P - 0 0 2 0, 0.0 -1,-0.1 0, 0.0 17,-0.1 -0.258 62.4 -98.1 -66.0 156.1 -27.6 -9.0 -1.3 30 90 A G S S+ 0 0 4 15,-0.5 2,-0.2 12,-0.1 14,-0.2 -0.280 79.8 99.0 -96.3-172.8 -30.5 -9.3 1.1 31 91 A P S S- 0 0 43 0, 0.0 2,-1.3 0, 0.0 14,-0.3 0.562 70.1-124.5 -66.1 168.2 -32.9 -9.0 2.8 32 92 A A + 0 0 11 12,-1.8 -2,-0.1 -2,-0.2 12,-0.1 -0.689 51.3 150.8 -88.6 91.1 -35.0 -11.2 0.5 33 93 A T > - 0 0 40 -2,-1.3 4,-2.6 1,-0.1 5,-0.3 -0.684 64.3 -92.8-111.7 169.1 -37.9 -9.0 -0.4 34 94 A P H > S+ 0 0 54 0, 0.0 4,-1.1 0, 0.0 5,-0.1 0.905 126.0 52.8 -49.8 -43.5 -39.9 -9.2 -3.6 35 95 A E H > S+ 0 0 123 2,-0.2 4,-1.2 1,-0.2 3,-0.2 0.925 110.3 45.5 -60.9 -45.8 -37.6 -6.6 -5.2 36 96 A Q H >> S+ 0 0 6 1,-0.2 4,-2.6 2,-0.2 3,-0.8 0.940 115.7 45.8 -64.0 -45.2 -34.4 -8.5 -4.4 37 97 A L H 3< S+ 0 0 0 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.648 104.2 64.2 -72.4 -13.0 -35.8 -11.8 -5.6 38 98 A N H 3< S+ 0 0 124 -4,-1.1 -1,-0.3 -5,-0.3 -2,-0.2 0.832 107.9 41.5 -75.4 -31.4 -37.1 -10.0 -8.6 39 99 A R H << S- 0 0 97 -4,-1.2 2,-0.3 -3,-0.8 -2,-0.2 0.915 132.4 -77.0 -76.7 -47.3 -33.4 -9.3 -9.4 40 100 A G S < S- 0 0 3 -4,-2.6 -1,-0.3 -5,-0.1 -13,-0.1 -0.986 72.1 -24.3 172.7-172.0 -32.5 -12.9 -8.5 41 101 A V E -c 27 0A 0 -15,-0.6 -13,-2.8 -2,-0.3 2,-0.3 -0.320 69.4-174.7 -56.4 143.7 -31.8 -15.3 -5.7 42 102 A S E -cD 28 58A 0 16,-2.5 16,-3.4 -15,-0.3 -12,-0.1 -0.983 32.6 -87.4-147.8 157.9 -30.7 -13.4 -2.6 43 103 A F E - D 0 57A 1 -15,-2.0 14,-0.3 -2,-0.3 -7,-0.0 -0.389 39.0-131.4 -61.1 139.3 -29.5 -13.7 0.9 44 104 A A S S+ 0 0 26 12,-1.4 -12,-1.8 -13,-0.2 2,-0.3 0.842 84.6 45.5 -63.7 -34.4 -32.4 -14.0 3.3 45 105 A E > - 0 0 97 11,-0.4 3,-0.6 -14,-0.3 -15,-0.5 -0.854 67.5-139.9-119.9 150.0 -31.2 -11.3 5.7 46 106 A E T 3 S+ 0 0 119 -2,-0.3 -1,-0.1 1,-0.2 -16,-0.1 0.753 107.3 55.7 -71.3 -23.2 -29.7 -7.9 5.4 47 107 A N T 3 S+ 0 0 134 2,-0.1 -1,-0.2 -3,-0.0 -3,-0.0 0.631 78.6 136.7 -84.2 -17.0 -27.3 -8.8 8.2 48 108 A E < - 0 0 19 -3,-0.6 2,-0.4 1,-0.1 -43,-0.1 0.167 36.0-159.7 -36.6 143.9 -25.9 -11.9 6.5 49 109 A S > - 0 0 40 5,-0.2 3,-2.0 -45,-0.1 -1,-0.1 -0.998 22.8-138.3-132.1 133.3 -22.1 -12.5 6.7 50 110 A L T 3 S+ 0 0 4 -2,-0.4 5,-0.1 1,-0.3 -2,-0.1 0.400 105.7 58.9 -69.0 5.2 -20.1 -14.7 4.4 51 111 A D T 3 S+ 0 0 60 3,-0.1 -1,-0.3 -49,-0.1 4,-0.1 0.352 80.2 117.8-114.6 2.5 -18.2 -15.9 7.5 52 112 A D S < S- 0 0 71 -3,-2.0 3,-0.2 1,-0.1 64,-0.1 -0.232 72.6-126.5 -67.5 158.1 -21.3 -17.2 9.3 53 113 A Q S S+ 0 0 52 1,-0.3 63,-3.7 62,-0.1 2,-0.4 0.802 105.7 37.6 -73.4 -29.5 -21.6 -20.9 10.2 54 114 A N E S- e 0 116A 34 61,-0.2 2,-0.5 -5,-0.1 -1,-0.3 -0.983 70.6-171.4-128.0 122.2 -24.9 -20.7 8.4 55 115 A I E - e 0 117A 2 61,-1.6 63,-2.9 -2,-0.4 2,-0.5 -0.952 14.5-151.2-112.2 124.8 -25.5 -18.6 5.3 56 116 A S E + e 0 118A 8 -2,-0.5 -12,-1.4 61,-0.2 2,-0.4 -0.847 15.1 179.4-104.2 132.4 -29.1 -18.3 4.1 57 117 A I E -De 43 119A 0 61,-2.5 63,-3.2 -2,-0.5 2,-0.4 -0.996 8.6-161.5-132.9 128.3 -30.1 -17.9 0.5 58 118 A A E +De 42 120A 3 -16,-3.4 -16,-2.5 -2,-0.4 2,-0.3 -0.873 11.3 172.0-115.2 144.5 -33.7 -17.6 -0.7 59 119 A G E - e 0 121A 0 61,-3.1 63,-2.8 -2,-0.4 -18,-0.1 -0.956 32.9 -93.0-144.1 159.9 -35.2 -18.0 -4.2 60 120 A H E - e 0 122A 36 -2,-0.3 10,-1.3 61,-0.2 2,-0.4 -0.324 15.1-151.5 -72.7 155.9 -38.7 -18.2 -5.8 61 121 A T + 0 0 48 61,-0.7 2,-0.8 9,-0.1 8,-0.1 -0.853 27.8 166.2-126.2 85.5 -40.7 -21.3 -6.6 62 122 A F > - 0 0 83 6,-0.5 2,-3.1 -2,-0.4 3,-2.8 -0.752 20.8-163.2-107.3 82.1 -42.7 -20.2 -9.6 63 123 A I T 3 S+ 0 0 140 -2,-0.8 -2,-0.0 1,-0.3 -1,-0.0 -0.336 80.6 73.6 -69.8 71.7 -44.2 -23.4 -11.1 64 124 A D T 3 S+ 0 0 117 -2,-3.1 -1,-0.3 4,-0.0 3,-0.1 0.129 104.4 41.0-147.3 -24.2 -44.9 -21.8 -14.4 65 125 A R S X S- 0 0 124 -3,-2.8 3,-2.9 1,-0.1 -3,-0.3 -0.821 76.9-163.8-133.1 85.9 -41.2 -21.9 -15.1 66 126 A P T 3 S+ 0 0 80 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.775 91.6 43.2 -40.9 -34.7 -40.0 -25.3 -13.8 67 127 A N T 3 S+ 0 0 107 4,-0.1 2,-0.6 5,-0.1 -4,-0.1 0.037 80.8 124.2-107.3 27.3 -36.5 -24.0 -14.0 68 128 A Y S X S- 0 0 52 -3,-2.9 3,-2.3 -6,-0.3 -6,-0.5 -0.770 85.9 -56.5 -90.3 123.6 -36.9 -20.5 -12.5 69 129 A Q T 3 S- 0 0 4 -2,-0.6 3,-0.4 1,-0.3 -8,-0.1 -0.182 121.8 -10.8 46.8-119.5 -34.7 -19.8 -9.6 70 130 A F T > S+ 0 0 1 -10,-1.3 3,-1.1 1,-0.2 4,-0.3 0.130 100.8 111.6 -98.9 22.3 -35.3 -22.5 -6.8 71 131 A T T < S+ 0 0 10 -3,-2.3 3,-0.4 1,-0.3 -1,-0.2 0.852 85.3 38.5 -61.4 -36.4 -38.4 -23.9 -8.4 72 132 A N T > S+ 0 0 30 -3,-0.4 3,-2.4 1,-0.2 -1,-0.3 0.263 81.0 111.3 -99.0 11.0 -36.6 -27.2 -9.3 73 133 A L G X + 0 0 0 -3,-1.1 3,-2.2 1,-0.3 -1,-0.2 0.784 64.8 71.5 -56.0 -28.2 -34.6 -27.4 -6.0 74 134 A K G 3 S+ 0 0 104 -3,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.706 84.1 71.1 -62.4 -16.9 -36.6 -30.4 -4.9 75 135 A A G < S+ 0 0 32 -3,-2.4 2,-0.7 -54,-0.1 -1,-0.3 0.518 78.0 91.7 -76.4 -5.6 -34.8 -32.4 -7.6 76 136 A A < - 0 0 0 -3,-2.2 3,-0.1 -4,-0.1 2,-0.1 -0.838 64.3-167.8 -95.1 114.3 -31.6 -32.2 -5.5 77 137 A K > - 0 0 122 -2,-0.7 3,-2.1 1,-0.2 18,-0.3 -0.279 37.6 -58.9 -92.2 179.0 -31.4 -35.2 -3.2 78 138 A K T 3 S+ 0 0 153 1,-0.3 18,-0.2 -2,-0.1 -1,-0.2 -0.271 126.1 24.8 -55.8 140.5 -29.2 -36.1 -0.3 79 139 A G T 3 S+ 0 0 26 16,-3.3 -1,-0.3 1,-0.3 17,-0.1 0.144 86.7 145.6 87.6 -21.9 -25.5 -36.0 -1.2 80 140 A S < - 0 0 5 -3,-2.1 15,-2.4 15,-0.2 -1,-0.3 -0.216 52.1-115.4 -51.8 136.2 -26.2 -33.6 -4.1 81 141 A X E - F 0 94A 34 13,-0.2 2,-0.4 -3,-0.1 -61,-0.4 -0.516 28.4-167.8 -77.6 141.6 -23.3 -31.1 -4.7 82 142 A V E - F 0 93A 0 11,-2.5 11,-2.1 -2,-0.2 2,-0.5 -0.997 4.1-159.1-128.5 131.5 -23.9 -27.4 -4.1 83 143 A Y E -BF 17 92A 1 -66,-3.1 -66,-2.7 -2,-0.4 2,-0.6 -0.959 6.8-172.9-117.2 128.7 -21.3 -24.8 -5.2 84 144 A F E -BF 16 91A 0 7,-2.9 7,-3.0 -2,-0.5 2,-0.5 -0.937 9.0-166.9-121.6 105.8 -21.2 -21.3 -3.8 85 145 A K E +BF 15 90A 11 -70,-2.8 -70,-2.5 -2,-0.6 5,-0.2 -0.813 12.7 172.5 -96.6 129.4 -18.8 -19.0 -5.6 86 146 A V - 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