==== 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 HYDROLASE/HYDROLASE INHIBITOR 01-MAY-09 2KID . COMPND 2 MOLECULE: SORTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR N.SUREE,C.K.LIEW,V.A.VILLAREAL,W.THIEU,E.A.FADEEV,J.J.CLEMEN . 151 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8816.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 87 57.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 4.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 40 26.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.3 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 . 1 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 . 14 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 5 3.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.7 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 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 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 2 1 0 2 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 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 59 A M 0 0 236 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -55.7 20.4 17.3 -14.0 2 60 A Q - 0 0 176 1,-0.1 0, 0.0 2,-0.0 0, 0.0 -0.037 360.0 -70.7 -60.0 173.4 19.0 13.8 -13.3 3 61 A A - 0 0 47 1,-0.1 -1,-0.1 87,-0.1 86,-0.0 -0.248 44.3-166.5 -64.1 156.9 15.3 13.3 -12.6 4 62 A K - 0 0 160 -3,-0.1 2,-0.1 2,-0.0 -1,-0.1 -0.471 7.1-175.0-147.6 71.2 14.1 14.7 -9.2 5 63 A P + 0 0 31 0, 0.0 2,-0.3 0, 0.0 47,-0.1 -0.412 9.6 168.4 -68.4 139.4 10.6 13.4 -8.4 6 64 A Q - 0 0 98 -2,-0.1 45,-0.1 45,-0.1 -2,-0.0 -0.915 48.3 -99.6-155.7 126.9 9.0 14.8 -5.2 7 65 A I - 0 0 57 -2,-0.3 4,-0.1 43,-0.2 8,-0.0 -0.225 55.9-164.0 -46.3 106.4 5.5 14.6 -3.9 8 66 A P - 0 0 50 0, 0.0 -1,-0.1 0, 0.0 5,-0.0 0.063 35.3 -88.3 -83.4-162.8 4.4 18.1 -5.0 9 67 A K S S+ 0 0 186 1,-0.2 2,-3.3 2,-0.1 3,-0.2 0.577 100.7 99.6 -87.7 -7.6 1.4 20.2 -4.0 10 68 A D > + 0 0 98 1,-0.2 3,-5.7 2,-0.1 -1,-0.2 -0.282 44.7 171.7 -76.2 63.4 -0.8 18.6 -6.7 11 69 A K T 3 S+ 0 0 123 -2,-3.3 -1,-0.2 1,-0.3 4,-0.1 0.766 78.8 65.2 -45.5 -14.6 -2.3 16.3 -4.2 12 70 A S T 3 S+ 0 0 71 -3,-0.2 2,-0.4 18,-0.1 -1,-0.3 0.552 86.7 86.9 -86.8 -7.3 -4.4 15.7 -7.3 13 71 A K S < S- 0 0 73 -3,-5.7 2,-0.3 -5,-0.0 3,-0.0 -0.759 83.1-118.0 -97.0 142.5 -1.5 14.2 -9.3 14 72 A V - 0 0 29 -2,-0.4 16,-0.3 1,-0.2 3,-0.1 -0.527 18.4-150.9 -68.0 130.6 -0.5 10.5 -9.2 15 73 A A - 0 0 11 14,-4.2 74,-0.8 -2,-0.3 2,-0.3 0.719 68.1 -50.8 -79.0 -14.0 3.1 10.6 -7.8 16 74 A G E -AB 29 88A 2 13,-1.2 13,-2.9 72,-0.2 72,-0.3 -0.957 63.7 -91.2 173.5-157.7 3.7 7.5 -9.8 17 75 A Y E -AB 28 87A 103 70,-4.4 70,-1.7 11,-0.3 2,-0.3 -0.897 20.1-151.4-142.1 169.7 2.2 4.0 -10.6 18 76 A I E +AB 27 86A 7 9,-3.0 9,-2.8 -2,-0.3 2,-0.3 -0.998 16.2 166.8-147.3 142.3 2.5 0.5 -9.4 19 77 A E E -AB 26 85A 50 66,-1.8 66,-2.0 -2,-0.3 7,-0.2 -0.984 17.5-156.4-151.5 162.3 2.0 -3.0 -11.0 20 78 A I E >> -A 25 0A 12 5,-1.9 5,-1.8 -2,-0.3 4,-1.4 -0.962 6.3-159.5-145.7 123.8 2.7 -6.7 -10.3 21 79 A P T 45S+ 0 0 77 0, 0.0 -1,-0.1 0, 0.0 63,-0.1 0.927 95.7 50.0 -71.9 -43.7 3.1 -9.4 -13.0 22 80 A D T 45S+ 0 0 105 61,-0.4 62,-0.1 1,-0.2 60,-0.0 0.772 122.8 35.3 -66.6 -21.4 2.4 -12.4 -10.7 23 81 A A T 45S- 0 0 0 2,-0.1 -1,-0.2 55,-0.1 54,-0.1 0.601 102.7-135.0-105.0 -15.9 -0.8 -10.6 -9.5 24 82 A D T <5 + 0 0 124 -4,-1.4 2,-0.3 1,-0.2 -2,-0.1 0.969 53.9 140.2 62.8 52.2 -1.6 -8.9 -12.9 25 83 A I E < +A 20 0A 9 -5,-1.8 -5,-1.9 49,-0.0 2,-0.3 -0.927 27.5 174.6-127.3 152.8 -2.3 -5.4 -11.4 26 84 A K E +A 19 0A 129 -2,-0.3 -7,-0.2 -7,-0.2 -9,-0.0 -0.783 18.7 147.5-158.2 106.5 -1.5 -1.9 -12.6 27 85 A E E -A 18 0A 8 -9,-2.8 -9,-3.0 -2,-0.3 15,-0.1 -0.933 43.0 -93.6-141.3 165.5 -2.7 1.3 -10.8 28 86 A P E -A 17 0A 39 0, 0.0 2,-0.5 0, 0.0 15,-0.4 -0.169 27.6-131.5 -73.6 168.1 -1.7 4.9 -10.1 29 87 A V E -A 16 0A 0 -13,-2.9 -14,-4.2 13,-0.1 -13,-1.2 -0.902 23.7-172.6-126.3 104.2 0.1 6.2 -7.0 30 88 A Y B -c 44 0A 42 13,-1.0 15,-1.3 -2,-0.5 -16,-0.2 -0.625 35.1 -89.9 -94.9 156.8 -1.4 9.3 -5.2 31 89 A P - 0 0 8 0, 0.0 17,-0.1 0, 0.0 -1,-0.1 -0.279 64.4 -65.2 -62.8 145.2 0.2 11.2 -2.3 32 90 A G S S+ 0 0 8 15,-0.5 16,-0.2 16,-0.4 14,-0.2 -0.073 86.7 70.8 -60.5 169.2 -0.6 10.1 1.3 33 91 A P - 0 0 33 0, 0.0 2,-1.0 0, 0.0 5,-0.3 0.595 57.3-139.7 -93.5 169.1 -2.5 9.8 3.4 34 92 A A + 0 0 4 11,-0.4 118,-0.6 10,-0.2 12,-0.1 0.102 55.8 143.5 -71.8 32.3 -4.9 7.0 2.5 35 93 A T S >> S- 0 0 52 -2,-1.0 4,-2.2 1,-0.1 3,-1.5 -0.430 71.1 -96.8 -72.2 150.5 -7.7 9.1 4.0 36 94 A P H 3> S+ 0 0 108 0, 0.0 4,-0.8 0, 0.0 -1,-0.1 0.833 124.8 58.1 -33.0 -52.8 -11.0 8.9 2.2 37 95 A E H 34 S+ 0 0 137 1,-0.2 3,-0.5 2,-0.2 4,-0.1 0.933 115.7 35.7 -49.9 -47.8 -10.3 12.1 0.2 38 96 A Q H X> S+ 0 0 18 -3,-1.5 3,-3.8 -5,-0.3 4,-0.9 0.972 108.2 61.6 -72.6 -54.0 -7.1 10.4 -1.2 39 97 A L H 3< S+ 0 0 27 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.653 88.7 80.2 -49.3 -6.6 -8.5 6.9 -1.5 40 98 A N T 3< S+ 0 0 98 -4,-0.8 -1,-0.3 -3,-0.5 -2,-0.2 0.741 102.7 30.5 -73.9 -20.4 -10.9 8.6 -3.9 41 99 A R T <4 S- 0 0 82 -3,-3.8 2,-0.3 1,-0.3 -2,-0.2 0.847 124.1 -64.6-103.1 -58.2 -8.2 8.5 -6.6 42 100 A G S < S- 0 0 1 -4,-0.9 2,-0.4 -15,-0.1 -1,-0.3 -0.969 81.8 -21.5-173.8-172.4 -6.1 5.4 -5.9 43 101 A V - 0 0 0 -15,-0.4 -13,-1.0 -2,-0.3 18,-0.2 -0.274 67.9-165.0 -51.5 103.8 -3.6 3.6 -3.6 44 102 A S E -cD 30 60A 0 16,-1.0 16,-2.3 -2,-0.4 2,-0.3 -0.562 34.0 -84.1 -91.6 160.7 -2.3 6.6 -1.6 45 103 A F E - D 0 59A 10 -15,-1.3 -11,-0.4 14,-0.2 14,-0.3 -0.450 38.4-126.7 -63.7 121.2 0.8 6.5 0.6 46 104 A A S S+ 0 0 6 12,-0.6 2,-0.4 -2,-0.3 -1,-0.2 0.685 97.3 46.9 -45.2 -12.5 -0.4 5.2 3.9 47 105 A E S > S- 0 0 34 11,-0.5 3,-1.1 1,-0.2 -15,-0.5 -0.990 78.4-136.3-136.6 142.7 1.2 8.3 5.3 48 106 A E T 3 S+ 0 0 122 -2,-0.4 2,-0.7 1,-0.2 -16,-0.4 0.978 103.2 42.5 -58.8 -63.4 1.1 12.0 4.2 49 107 A N T 3 S+ 0 0 132 -18,-0.1 -1,-0.2 2,-0.0 -42,-0.0 0.022 80.4 155.1 -79.0 35.5 4.8 12.9 4.5 50 108 A E < - 0 0 14 -3,-1.1 2,-0.3 -2,-0.7 -43,-0.2 -0.257 40.8-124.5 -58.9 150.5 6.0 9.7 2.9 51 109 A S > - 0 0 58 5,-0.2 3,-1.7 1,-0.1 -1,-0.1 -0.783 6.8-131.3-102.7 146.2 9.4 10.1 1.3 52 110 A L T 3 S+ 0 0 31 -2,-0.3 -1,-0.1 1,-0.3 5,-0.1 0.779 117.8 28.9 -62.4 -20.8 10.3 9.4 -2.3 53 111 A D T 3 S+ 0 0 73 3,-0.1 -1,-0.3 66,-0.0 2,-0.0 -0.215 91.3 155.2-131.5 43.2 13.2 7.5 -0.8 54 112 A D < - 0 0 36 -3,-1.7 66,-0.4 1,-0.1 3,-0.3 -0.342 55.0-121.6 -70.2 154.1 11.8 6.5 2.6 55 113 A Q S S+ 0 0 77 1,-0.3 65,-0.5 64,-0.2 2,-0.3 0.743 109.2 21.7 -67.7 -18.3 13.2 3.5 4.4 56 114 A N S S- 0 0 0 63,-0.2 2,-0.9 57,-0.1 -1,-0.3 -0.818 72.3-164.3-150.8 105.7 9.6 2.2 4.2 57 115 A I - 0 0 4 63,-2.4 65,-0.4 -3,-0.3 2,-0.2 -0.789 18.4-166.3 -95.1 105.3 7.2 3.5 1.6 58 116 A S + 0 0 0 -2,-0.9 -12,-0.6 63,-0.2 -11,-0.5 -0.606 9.6 179.5 -91.7 153.8 3.7 2.4 2.7 59 117 A I E -De 45 123A 2 63,-2.2 65,-1.1 -14,-0.3 2,-0.3 -0.995 3.6-169.9-148.7 148.2 0.5 2.5 0.5 60 118 A A E +De 44 124A 0 -16,-2.3 -16,-1.0 -2,-0.3 2,-0.3 -0.964 10.0 163.0-142.3 160.4 -3.1 1.5 1.1 61 119 A G E - e 0 125A 0 63,-1.1 65,-1.1 -2,-0.3 -18,-0.1 -0.949 37.0-101.2-171.5 149.8 -6.4 1.0 -0.7 62 120 A H - 0 0 70 -2,-0.3 10,-1.2 63,-0.2 9,-0.4 -0.206 37.3-126.0 -70.2 168.1 -9.8 -0.7 -0.3 63 121 A T - 0 0 10 8,-0.2 2,-0.4 7,-0.1 10,-0.1 -0.790 12.2-148.5-115.8 160.3 -10.6 -4.0 -1.9 64 122 A F > - 0 0 87 3,-0.4 3,-1.1 -2,-0.3 6,-0.2 -0.973 9.1-160.4-133.5 123.5 -13.5 -5.0 -4.2 65 123 A I T 3 S+ 0 0 176 -2,-0.4 -1,-0.1 1,-0.3 8,-0.0 0.916 99.3 42.0 -66.0 -42.6 -15.1 -8.5 -4.4 66 124 A D T 3 S+ 0 0 135 1,-0.2 -1,-0.3 2,-0.0 7,-0.0 0.097 113.9 57.1 -92.8 24.8 -16.6 -7.8 -7.8 67 125 A R X + 0 0 136 -3,-1.1 3,-0.9 1,-0.1 -3,-0.4 -0.702 46.9 177.6-157.9 103.6 -13.5 -6.1 -9.2 68 126 A P T 3 S+ 0 0 63 0, 0.0 6,-0.9 0, 0.0 5,-0.3 0.680 86.6 61.5 -79.1 -17.0 -9.9 -7.6 -9.4 69 127 A N T 3 S+ 0 0 114 4,-0.1 -43,-0.1 3,-0.1 -45,-0.0 0.315 84.1 106.3 -90.9 10.8 -8.5 -4.5 -11.1 70 128 A Y S < S- 0 0 68 -3,-0.9 4,-0.1 -6,-0.2 -7,-0.1 0.294 96.2 -68.9 -68.2-153.1 -9.4 -2.3 -8.1 71 129 A Q S S- 0 0 27 -9,-0.4 -8,-0.2 1,-0.2 3,-0.1 0.999 116.5 -16.1 -68.1 -67.2 -6.7 -1.1 -5.7 72 130 A F S S+ 0 0 4 -10,-1.2 4,-0.3 54,-0.1 -1,-0.2 -0.273 96.4 115.8-135.6 52.6 -5.7 -4.4 -4.1 73 131 A T S S+ 0 0 20 -5,-0.3 3,-0.5 1,-0.2 -4,-0.1 0.873 82.1 45.1 -86.4 -41.1 -8.4 -6.9 -4.9 74 132 A N S >> S+ 0 0 50 -6,-0.9 3,-0.9 1,-0.2 4,-0.6 0.392 90.6 89.2 -83.5 6.2 -6.2 -9.2 -7.0 75 133 A L G >4 + 0 0 1 1,-0.2 3,-2.3 2,-0.2 -1,-0.2 0.936 69.2 71.9 -69.9 -43.5 -3.3 -9.1 -4.4 76 134 A K G 34 S+ 0 0 70 -3,-0.5 -1,-0.2 -4,-0.3 -2,-0.1 0.740 96.7 56.6 -45.4 -17.8 -4.6 -12.1 -2.4 77 135 A A G <4 S+ 0 0 63 -3,-0.9 -1,-0.3 -4,-0.1 -2,-0.2 0.826 96.3 74.4 -84.7 -32.5 -3.4 -14.0 -5.4 78 136 A A << + 0 0 6 -3,-2.3 2,-0.2 -4,-0.6 3,-0.1 -0.449 60.6 158.9 -80.5 153.2 0.2 -12.7 -5.3 79 137 A K > - 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