==== 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 1T2P . COMPND 2 MOLECULE: SORTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR Y.ZONG,T.W.BICE,H.TON-THAT,O.SCHNEEWIND,S.V.NARAYANA . 428 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21980.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 269 62.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 7.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 116 27.1 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 . 47 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 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 RESIDUES PER ALPHA HELIX . 1 2 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 4 1 5 2 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 0 208 0, 0.0 85,-0.0 0, 0.0 48,-0.0 0.000 360.0 360.0 360.0 120.5 -12.1 -11.8 2.5 2 63 A P - 0 0 30 0, 0.0 2,-0.3 0, 0.0 47,-0.1 -0.000 360.0-167.6 -49.7 155.8 -15.5 -12.0 0.9 3 64 A Q - 0 0 146 9,-0.2 83,-0.2 45,-0.1 45,-0.1 -0.986 19.8-136.0-151.9 138.8 -17.9 -9.0 1.0 4 65 A I - 0 0 31 -2,-0.3 8,-0.1 43,-0.1 7,-0.1 -0.868 38.0-112.5 -97.7 118.7 -21.6 -8.5 0.3 5 66 A P - 0 0 21 0, 0.0 7,-0.1 0, 0.0 5,-0.1 -0.120 10.5-142.9 -48.8 141.4 -22.1 -5.3 -1.8 6 67 A K S S+ 0 0 179 22,-0.1 2,-0.7 1,-0.0 -2,-0.0 0.795 86.0 85.7 -75.8 -28.1 -23.9 -2.5 0.1 7 68 A D S > S- 0 0 67 1,-0.2 3,-2.2 4,-0.1 -1,-0.0 -0.654 74.8-150.5 -78.1 112.1 -25.6 -1.8 -3.2 8 69 A K T 3 S+ 0 0 74 -2,-0.7 -1,-0.2 1,-0.3 -2,-0.0 0.663 92.2 62.6 -56.7 -18.6 -28.7 -4.0 -3.5 9 70 A S T 3 S+ 0 0 55 18,-0.1 2,-0.4 2,-0.1 -1,-0.3 0.438 86.1 93.4 -90.4 1.9 -28.4 -4.1 -7.3 10 71 A K S < S- 0 0 79 -3,-2.2 2,-0.2 -5,-0.1 0, 0.0 -0.810 80.3-115.0-102.7 136.5 -25.0 -5.7 -7.3 11 72 A V - 0 0 37 -2,-0.4 16,-0.2 16,-0.2 3,-0.1 -0.430 24.5-171.9 -65.9 130.0 -24.3 -9.5 -7.6 12 73 A A - 0 0 13 14,-3.5 74,-0.4 1,-0.3 2,-0.3 0.723 58.8 -49.3 -95.0 -27.8 -22.7 -10.8 -4.4 13 74 A G E -A 26 0A 0 13,-1.4 13,-4.1 72,-0.1 2,-0.4 -0.957 58.7 -83.0 179.5-166.0 -21.9 -14.3 -5.7 14 75 A Y E -AB 25 84A 49 70,-2.4 70,-2.7 195,-0.3 2,-0.4 -0.985 22.1-160.5-131.2 139.7 -23.2 -17.4 -7.4 15 76 A I E -AB 24 83A 0 9,-2.7 9,-3.0 -2,-0.4 2,-0.4 -0.971 15.7-176.7-118.8 133.2 -25.2 -20.4 -6.1 16 77 A E E +AB 23 82A 2 66,-2.4 66,-2.7 -2,-0.4 7,-0.2 -0.992 21.3 176.8-137.8 131.5 -25.2 -23.6 -8.1 17 78 A I E > > -A 22 0A 0 5,-2.4 5,-2.2 -2,-0.4 3,-1.9 -0.800 11.7-172.3-131.2 85.2 -27.0 -27.0 -7.7 18 79 A P G > 5S+ 0 0 21 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 0.836 82.3 57.9 -45.1 -48.6 -26.1 -29.1 -10.8 19 80 A D G 3 5S+ 0 0 93 61,-0.4 62,-0.1 1,-0.3 60,-0.0 0.707 114.3 40.6 -61.0 -19.1 -28.5 -31.9 -10.0 20 81 A A G < 5S- 0 0 0 -3,-1.9 -1,-0.3 2,-0.1 51,-0.1 0.360 112.6-120.8-107.7 1.1 -31.3 -29.4 -10.1 21 82 A D T < 5 + 0 0 110 -3,-1.6 2,-0.5 -4,-0.4 -2,-0.1 0.815 62.0 150.8 62.7 32.0 -29.8 -27.5 -13.1 22 83 A I E < +A 17 0A 9 -5,-2.2 -5,-2.4 49,-0.1 2,-0.3 -0.852 15.6 156.7-102.9 126.7 -29.6 -24.4 -10.9 23 84 A K E +A 16 0A 85 -2,-0.5 -7,-0.2 -7,-0.2 45,-0.1 -0.872 21.2 164.6-146.7 104.7 -26.9 -21.7 -11.6 24 85 A E E -A 15 0A 44 -9,-3.0 -9,-2.7 -2,-0.3 2,-0.2 -0.969 40.0-121.4-135.2 144.2 -27.9 -18.3 -10.3 25 86 A P E -A 14 0A 28 0, 0.0 15,-0.6 0, 0.0 2,-0.5 -0.554 34.7-138.4 -74.4 143.8 -26.3 -15.0 -9.4 26 87 A V E -Ac 13 40A 0 -13,-4.1 -14,-3.5 -2,-0.2 -13,-1.4 -0.932 17.1-162.0-110.8 127.1 -26.9 -14.1 -5.8 27 88 A Y E - c 0 41A 43 13,-2.8 15,-2.3 -2,-0.5 -16,-0.2 -0.606 31.9 -82.5-102.7 163.4 -27.9 -10.6 -4.7 28 89 A P - 0 0 3 0, 0.0 -1,-0.1 0, 0.0 17,-0.1 -0.187 64.6 -95.4 -58.9 153.6 -27.7 -8.9 -1.3 29 90 A G S S+ 0 0 4 15,-0.5 14,-0.2 16,-0.2 2,-0.2 -0.226 81.7 95.1 -90.7-174.1 -30.6 -9.5 1.1 30 91 A P - 0 0 43 0, 0.0 2,-2.0 0, 0.0 14,-0.3 0.613 69.9-125.2 -74.3 161.8 -33.0 -9.2 2.6 31 92 A A + 0 0 10 12,-1.5 -2,-0.1 -2,-0.2 12,-0.1 -0.502 49.8 157.6 -74.8 78.4 -35.0 -11.4 0.2 32 93 A T > - 0 0 41 -2,-2.0 4,-2.7 1,-0.1 5,-0.3 -0.489 60.2 -97.1 -94.6 171.3 -37.8 -9.0 -0.6 33 94 A P H > S+ 0 0 53 0, 0.0 4,-0.9 0, 0.0 5,-0.1 0.902 126.2 51.9 -57.2 -37.4 -40.0 -9.3 -3.8 34 95 A E H >> S+ 0 0 126 2,-0.2 4,-1.3 1,-0.2 3,-0.9 0.959 110.2 46.9 -63.0 -50.2 -37.8 -6.7 -5.4 35 96 A Q H >> S+ 0 0 5 1,-0.3 4,-2.4 2,-0.2 3,-0.7 0.926 112.7 48.8 -57.9 -45.6 -34.5 -8.5 -4.6 36 97 A L H 3< S+ 0 0 0 -4,-2.7 -1,-0.3 1,-0.2 23,-0.2 0.667 104.4 61.5 -69.1 -13.2 -36.0 -11.8 -5.8 37 98 A N H << S+ 0 0 130 -3,-0.9 -1,-0.2 -4,-0.9 -2,-0.2 0.792 107.3 44.2 -79.6 -29.3 -37.1 -10.0 -9.0 38 99 A R H << S- 0 0 92 -4,-1.3 2,-0.3 -3,-0.7 -2,-0.2 0.885 131.6 -84.1 -76.9 -42.3 -33.4 -9.2 -9.6 39 100 A G S < S- 0 0 3 -4,-2.4 -1,-0.3 -5,-0.2 -13,-0.1 -0.979 71.0 -19.5 163.8-171.1 -32.5 -12.8 -8.7 40 101 A V E -c 26 0A 0 -15,-0.6 -13,-2.8 -2,-0.3 2,-0.3 -0.344 69.0-176.3 -58.1 141.8 -31.8 -15.3 -6.0 41 102 A S E -cD 27 57A 0 16,-2.1 16,-3.4 -15,-0.3 -10,-0.1 -0.973 33.4 -87.0-144.2 158.4 -30.7 -13.3 -2.9 42 103 A F E - D 0 56A 1 -15,-2.3 14,-0.3 -2,-0.3 -7,-0.0 -0.381 38.2-131.9 -62.2 141.5 -29.5 -13.7 0.7 43 104 A A S S+ 0 0 25 12,-1.9 -12,-1.5 -13,-0.2 2,-0.3 0.855 85.7 47.4 -65.1 -36.4 -32.5 -14.1 3.0 44 105 A E > - 0 0 87 11,-0.4 3,-1.0 -14,-0.3 -15,-0.5 -0.835 69.9-140.1-114.1 147.3 -31.3 -11.6 5.6 45 106 A E T 3 S+ 0 0 134 -2,-0.3 -16,-0.2 1,-0.2 -1,-0.1 0.868 106.0 48.6 -68.5 -37.4 -29.9 -8.0 5.2 46 107 A N T 3 S+ 0 0 123 2,-0.1 -1,-0.2 0, 0.0 0, 0.0 0.188 81.9 143.7 -89.4 17.2 -27.3 -8.5 7.9 47 108 A E < - 0 0 14 -3,-1.0 2,-0.4 8,-0.1 -43,-0.1 -0.262 32.3-161.0 -58.5 140.9 -26.1 -11.8 6.4 48 109 A S > - 0 0 46 5,-0.2 3,-1.7 -45,-0.1 5,-0.1 -0.991 24.4-135.6-131.5 137.6 -22.4 -12.4 6.7 49 110 A L T 3 S+ 0 0 20 -2,-0.4 5,-0.1 1,-0.3 -1,-0.1 0.532 104.0 58.5 -66.2 -6.5 -20.1 -14.8 4.7 50 111 A D T 3 S+ 0 0 117 3,-0.1 -1,-0.3 -48,-0.1 4,-0.0 0.458 81.0 113.1-102.2 -2.2 -18.3 -15.9 7.9 51 112 A D S < S- 0 0 49 -3,-1.7 66,-0.2 1,-0.1 3,-0.1 -0.270 76.3-121.3 -68.9 156.5 -21.4 -17.2 9.7 52 113 A Q S S+ 0 0 21 1,-0.2 65,-2.2 57,-0.2 2,-0.5 0.839 103.7 34.7 -66.0 -33.2 -21.9 -20.9 10.5 53 114 A N E - e 0 117A 13 63,-0.2 2,-0.5 -5,-0.1 -1,-0.2 -0.973 69.2-168.2-129.5 120.0 -25.1 -20.8 8.4 54 115 A I E - e 0 118A 3 63,-2.2 65,-2.5 -2,-0.5 2,-0.5 -0.917 13.8-152.4-106.1 127.9 -25.6 -18.7 5.3 55 116 A S E - e 0 119A 7 -2,-0.5 -12,-1.9 63,-0.2 -11,-0.4 -0.885 13.0-177.1-107.8 130.8 -29.2 -18.4 4.1 56 117 A I E -De 42 120A 0 63,-2.4 65,-2.8 -2,-0.5 2,-0.3 -0.988 9.2-155.9-127.7 131.1 -30.1 -17.9 0.4 57 118 A A E +De 41 121A 2 -16,-3.4 -16,-2.1 -2,-0.4 2,-0.3 -0.776 12.4 176.0-109.4 151.5 -33.7 -17.4 -0.9 58 119 A G E - e 0 122A 0 63,-2.5 65,-2.8 -2,-0.3 2,-0.1 -0.989 29.8-100.0-150.3 155.2 -35.2 -18.0 -4.3 59 120 A H E - e 0 123A 40 -2,-0.3 10,-1.5 63,-0.2 2,-0.5 -0.365 16.8-149.6 -76.6 153.9 -38.6 -17.9 -6.1 60 121 A T + 0 0 41 63,-1.3 2,-0.4 9,-0.1 8,-0.1 -0.989 25.2 170.2-122.3 112.8 -40.8 -20.9 -6.9 61 122 A F > - 0 0 77 -2,-0.5 3,-2.9 3,-0.4 6,-0.3 -0.881 24.3-163.0-132.6 100.5 -42.7 -20.1 -10.1 62 123 A I T 3 S+ 0 0 147 -2,-0.4 -1,-0.1 1,-0.3 4,-0.0 0.795 89.9 69.5 -51.8 -32.3 -44.7 -22.9 -11.7 63 124 A D T 3 S+ 0 0 118 1,-0.3 -1,-0.3 2,-0.1 -2,-0.0 0.703 109.6 37.8 -60.3 -16.4 -45.0 -20.9 -14.9 64 125 A R S X S- 0 0 119 -3,-2.9 3,-2.7 1,-0.1 -3,-0.4 -0.725 70.4-166.2-141.0 88.7 -41.2 -21.5 -15.2 65 126 A P T 3 S+ 0 0 86 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.703 93.5 38.2 -42.7 -30.8 -40.1 -25.1 -14.1 66 127 A N T 3 S+ 0 0 102 4,-0.1 2,-0.6 5,-0.1 -4,-0.1 0.064 82.3 128.2-115.9 25.6 -36.5 -23.9 -14.0 67 128 A Y S X S- 0 0 38 -3,-2.7 3,-2.3 -6,-0.3 -6,-0.4 -0.732 84.4 -57.2 -86.8 121.1 -36.8 -20.4 -12.6 68 129 A Q T 3 S- 0 0 3 -2,-0.6 3,-0.3 1,-0.3 -8,-0.1 -0.228 123.3 -8.3 48.4-113.0 -34.5 -19.8 -9.6 69 130 A F T > S+ 0 0 1 -10,-1.5 3,-1.1 1,-0.2 4,-0.3 0.166 101.3 107.5-101.1 19.0 -35.4 -22.4 -7.0 70 131 A T T < S+ 0 0 19 -3,-2.3 3,-0.4 -11,-0.3 -1,-0.2 0.901 87.7 39.2 -60.8 -41.6 -38.5 -23.9 -8.6 71 132 A N T > S+ 0 0 27 -3,-0.3 3,-2.3 1,-0.2 -1,-0.2 0.290 82.0 110.5 -93.0 10.9 -36.6 -27.1 -9.5 72 133 A L G X + 0 0 0 -3,-1.1 3,-2.7 1,-0.3 -1,-0.2 0.840 65.8 68.8 -54.2 -37.2 -34.6 -27.3 -6.3 73 134 A K G 3 S+ 0 0 84 -3,-0.4 -1,-0.3 -4,-0.3 -2,-0.1 0.662 82.5 76.1 -58.5 -14.3 -36.6 -30.4 -5.1 74 135 A A G < S+ 0 0 34 -3,-2.3 2,-0.6 -54,-0.1 -1,-0.3 0.752 80.4 84.4 -68.5 -21.4 -34.8 -32.2 -8.0 75 136 A A < - 0 0 0 -3,-2.7 2,-0.1 -4,-0.2 3,-0.1 -0.738 64.6-173.0 -89.0 121.0 -31.7 -32.3 -5.7 76 137 A K > - 0 0 116 -2,-0.6 3,-2.1 1,-0.2 18,-0.2 -0.336 41.2 -49.2-101.9-176.8 -31.6 -35.1 -3.2 77 138 A K T 3 S+ 0 0 145 1,-0.3 18,-0.2 -2,-0.1 -1,-0.2 -0.253 126.1 23.7 -54.7 134.4 -29.2 -36.0 -0.3 78 139 A G T 3 S+ 0 0 35 16,-3.3 -1,-0.3 1,-0.3 17,-0.1 0.156 84.5 146.6 95.1 -18.5 -25.6 -35.9 -1.3 79 140 A S < - 0 0 9 -3,-2.1 15,-2.4 14,-0.1 -1,-0.3 -0.250 52.3-114.9 -55.4 132.4 -26.2 -33.5 -4.2 80 141 A M E - F 0 93A 22 13,-0.2 -61,-0.4 -3,-0.1 2,-0.4 -0.443 31.2-169.8 -71.2 141.1 -23.3 -31.1 -4.7 81 142 A V E - F 0 92A 0 11,-2.3 11,-2.4 -64,-0.2 2,-0.5 -1.000 4.8-158.0-132.7 132.2 -23.9 -27.4 -4.1 82 143 A Y E -BF 16 91A 0 -66,-2.7 -66,-2.4 -2,-0.4 2,-0.6 -0.951 7.8-171.8-115.5 131.3 -21.4 -24.6 -5.0 83 144 A F E -BF 15 90A 0 7,-2.5 7,-3.0 -2,-0.5 2,-0.5 -0.951 16.0-168.0-121.5 107.5 -21.4 -21.2 -3.4 84 145 A K E +BF 14 89A 7 -70,-2.7 -70,-2.4 -2,-0.6 2,-0.2 -0.839 12.3 168.7-104.8 131.0 -18.9 -19.0 -5.3 85 146 A V E > - 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0 0 24 45,-2.9 -16,-0.1 2,-0.3 -1,-0.1 -0.132 34.7 -89.3 -93.6-165.3 -28.3 -33.3 3.7 96 157 A S E S+ 0 0 83 1,-0.1 2,-1.9 -19,-0.1 -19,-0.1 0.622 106.9 90.7 -82.8 -15.0 -31.6 -35.1 4.5 97 158 A I E + 0 0 67 43,-0.3 43,-3.2 2,-0.0 2,-0.3 -0.610 64.7 130.8 -82.6 82.5 -33.1 -31.8 5.6 98 159 A R E + G 0 139A 42 -2,-1.9 41,-0.3 41,-0.3 3,-0.1 -0.996 59.7 6.4-140.6 145.3 -34.5 -30.8 2.2 99 160 A D E S+ 0 0 63 39,-0.7 2,-0.4 -2,-0.3 40,-0.2 0.856 90.3 141.1 54.8 39.3 -37.8 -29.6 0.8 100 161 A V E - G 0 138A 36 38,-1.9 38,-3.4 -3,-0.1 -1,-0.2 -0.902 55.1-118.1-115.5 141.3 -39.2 -29.3 4.4 101 162 A K > - 0 0 118 -2,-0.4 3,-1.7 36,-0.2 4,-0.4 -0.478 27.4-119.1 -72.4 144.9 -41.4 -26.6 5.8 102 163 A P G > S+ 0 0 33 0, 0.0 3,-1.0 0, 0.0 -1,-0.1 0.739 111.4 73.3 -56.1 -22.7 -39.9 -24.6 8.6 103 164 A T G 3 S+ 0 0 122 1,-0.2 -2,-0.1 2,-0.1 0, 0.0 0.295 95.7 52.8 -76.0 12.9 -42.7 -25.8 10.8 104 165 A D G < S+ 0 0 111 -3,-1.7 -1,-0.2 -4,-0.0 -3,-0.0 0.506 129.0 4.1-120.9 -15.1 -40.9 -29.2 10.7 105 166 A V < - 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