==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PROTEIN BINDING 25-APR-01 1IJA . COMPND 2 MOLECULE: SORTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR U.ILANGOVAN,H.TON-THAT,J.IWAHARA,O.SCHNEEWIND,R.T.CLUBB . 148 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9113.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 85 57.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 11 7.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 36 24.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 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 . 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 . 15 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 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 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 . 0 1 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 0 0 PARALLEL BRIDGES PER LADDER . 0 2 0 2 2 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 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 0 249 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -75.1 17.7 2.3 13.6 2 2 A Q - 0 0 135 1,-0.1 52,-0.0 52,-0.0 0, 0.0 -0.379 360.0-113.0 -65.8 143.1 14.9 4.1 11.8 3 3 A A - 0 0 36 1,-0.1 -1,-0.1 -2,-0.0 51,-0.0 -0.244 24.7-165.3 -71.1 166.3 15.4 4.4 8.1 4 4 A K + 0 0 188 48,-0.0 -1,-0.1 47,-0.0 -2,-0.0 -0.261 23.9 154.8-152.1 58.2 15.9 7.9 6.5 5 5 A P - 0 0 38 0, 0.0 2,-1.3 0, 0.0 48,-0.0 0.247 64.4 -66.2 -69.4-160.3 15.6 7.8 2.7 6 6 A Q + 0 0 175 9,-0.1 83,-0.1 2,-0.0 -2,-0.0 -0.526 65.3 165.0 -94.7 72.5 14.5 10.7 0.5 7 7 A I - 0 0 52 -2,-1.3 2,-0.5 23,-0.0 8,-0.1 -0.777 31.3-139.6 -89.2 113.4 11.0 11.2 1.8 8 8 A P - 0 0 36 0, 0.0 5,-0.2 0, 0.0 -2,-0.0 -0.590 5.0-143.2 -76.6 122.5 9.8 14.7 0.6 9 9 A K S S+ 0 0 196 -2,-0.5 2,-1.4 1,-0.1 3,-0.0 0.646 78.1 104.7 -59.5 -7.5 7.8 16.6 3.3 10 10 A D > - 0 0 103 1,-0.2 3,-1.2 2,-0.1 -1,-0.1 -0.582 58.9-165.3 -77.3 95.0 5.7 17.8 0.3 11 11 A K T 3 S+ 0 0 102 -2,-1.4 -1,-0.2 1,-0.3 4,-0.1 0.624 87.5 63.9 -57.2 -5.7 2.6 15.7 0.7 12 12 A S T 3 S+ 0 0 94 18,-0.1 2,-0.4 2,-0.1 -1,-0.3 -0.180 88.0 85.8-110.6 40.5 2.0 16.9 -2.9 13 13 A K S < S- 0 0 123 -3,-1.2 2,-0.3 -5,-0.2 16,-0.0 -0.996 85.4-105.8-142.4 135.7 5.0 15.2 -4.5 14 14 A V + 0 0 72 -2,-0.4 16,-0.2 1,-0.2 3,-0.1 -0.402 32.9 178.6 -60.8 120.0 5.5 11.6 -5.9 15 15 A A - 0 0 11 14,-2.1 74,-0.6 -2,-0.3 2,-0.3 0.676 66.8 -29.2 -95.9 -20.0 7.6 9.7 -3.3 16 16 A G E -AB 29 88A 6 13,-0.6 13,-1.1 72,-0.2 2,-0.3 -0.935 61.0-113.6-171.3-168.1 7.5 6.5 -5.4 17 17 A Y E -AB 28 87A 83 70,-1.3 70,-3.1 -2,-0.3 2,-0.3 -0.934 13.5-148.5-151.6 126.7 5.4 4.5 -7.8 18 18 A I E -AB 27 86A 17 9,-2.4 9,-1.1 -2,-0.3 2,-0.4 -0.699 19.6-174.9 -93.0 146.1 3.6 1.1 -7.4 19 19 A E E +AB 26 85A 54 66,-0.8 66,-1.4 -2,-0.3 7,-0.2 -0.966 11.7 164.4-146.1 127.5 3.3 -1.1 -10.5 20 20 A I E > -A 25 0A 0 5,-1.9 5,-2.3 -2,-0.4 64,-0.1 -0.973 20.8-163.4-144.3 127.6 1.5 -4.4 -11.0 21 21 A P T > 5S+ 0 0 82 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 0.928 90.7 62.7 -76.9 -46.2 0.5 -6.1 -14.4 22 22 A D T 3 5S+ 0 0 99 1,-0.3 62,-0.1 61,-0.3 60,-0.0 0.805 122.8 26.0 -50.0 -25.3 -2.0 -8.6 -13.0 23 23 A A T 3 5S- 0 0 0 2,-0.1 -1,-0.3 -3,-0.1 51,-0.2 0.253 101.8-131.4-120.8 9.0 -3.9 -5.4 -12.0 24 24 A D T < 5 + 0 0 80 -3,-1.9 2,-0.3 1,-0.2 -2,-0.1 0.863 52.8 159.8 42.3 38.8 -2.5 -3.1 -14.7 25 25 A I E < +A 20 0A 4 -5,-2.3 -5,-1.9 49,-0.1 -1,-0.2 -0.673 18.1 158.9 -92.7 146.4 -1.8 -0.6 -11.8 26 26 A K E +A 19 0A 129 -2,-0.3 -7,-0.2 44,-0.3 45,-0.0 -0.497 21.9 139.7-164.6 80.6 0.7 2.2 -12.1 27 27 A E E -A 18 0A 36 -9,-1.1 -9,-2.4 -2,-0.1 2,-0.1 -0.940 45.6-113.9-132.1 156.2 0.2 5.1 -9.6 28 28 A P E -A 17 0A 21 0, 0.0 15,-1.0 0, 0.0 2,-0.4 -0.357 22.1-142.0 -82.3 165.0 2.3 7.4 -7.4 29 29 A V E -Ac 16 43A 0 -13,-1.1 -14,-2.1 13,-0.1 -13,-0.6 -0.988 8.1-145.4-132.0 127.0 2.3 7.4 -3.6 30 30 A Y E - c 0 44A 27 13,-2.6 15,-1.5 -2,-0.4 2,-0.9 -0.645 25.1-112.5 -89.8 150.4 2.6 10.6 -1.4 31 31 A P S S+ 0 0 12 0, 0.0 17,-0.1 0, 0.0 -1,-0.1 -0.671 76.4 75.5 -81.8 105.0 4.5 10.6 2.0 32 32 A G S S- 0 0 3 -2,-0.9 2,-0.5 15,-0.3 18,-0.1 -0.989 88.3 -47.0 176.1-176.4 1.9 11.1 4.7 33 33 A P - 0 0 55 0, 0.0 2,-0.8 0, 0.0 14,-0.2 -0.646 65.5-104.2 -79.2 117.9 -1.0 9.6 6.8 34 34 A A + 0 0 24 -2,-0.5 12,-0.1 11,-0.5 27,-0.1 -0.112 60.0 169.8 -43.2 88.0 -3.4 7.7 4.5 35 35 A T > - 0 0 38 -2,-0.8 4,-2.6 1,-0.1 5,-0.3 -0.767 40.9-131.0-105.7 153.5 -6.1 10.5 4.6 36 36 A P H > S+ 0 0 47 0, 0.0 4,-1.0 0, 0.0 -1,-0.1 0.913 107.6 53.4 -70.0 -43.2 -9.3 10.6 2.4 37 37 A E H 4 S+ 0 0 147 2,-0.2 4,-0.1 1,-0.1 0, 0.0 0.772 119.1 38.5 -64.8 -21.4 -8.8 14.2 1.3 38 38 A Q H >> S+ 0 0 2 2,-0.2 3,-4.9 -5,-0.1 4,-0.7 0.911 108.9 53.8 -93.3 -62.4 -5.3 13.3 0.2 39 39 A L H >< S+ 0 0 0 -4,-2.6 3,-0.8 1,-0.3 23,-0.3 0.767 95.0 76.7 -46.3 -18.7 -5.6 9.8 -1.3 40 40 A N T 3< S+ 0 0 96 -4,-1.0 -1,-0.3 1,-0.3 -2,-0.2 0.833 92.7 50.7 -63.2 -25.3 -8.3 11.5 -3.4 41 41 A R T <4 S- 0 0 152 -3,-4.9 2,-0.3 -5,-0.1 -1,-0.3 0.691 136.7 -72.4 -83.3 -17.9 -5.3 12.9 -5.3 42 42 A G S << S- 0 0 5 -3,-0.8 20,-0.3 -4,-0.7 2,-0.2 -0.886 77.6 -28.2 164.9-130.9 -3.9 9.4 -5.6 43 43 A V E +c 29 0A 7 -15,-1.0 -13,-2.6 -2,-0.3 2,-0.3 -0.739 49.7 176.5-115.3 165.4 -2.2 6.9 -3.2 44 44 A S E -cD 30 60A 0 16,-1.5 16,-2.0 -15,-0.3 -10,-0.1 -0.988 39.1 -79.7-162.1 159.1 -0.2 7.4 -0.0 45 45 A F E - D 0 59A 0 -15,-1.5 -11,-0.5 -2,-0.3 14,-0.3 -0.129 41.7-116.9 -58.9 164.9 1.5 5.3 2.7 46 46 A A S S+ 0 0 13 12,-4.2 2,-0.3 -13,-0.2 13,-0.2 0.759 99.4 29.8 -76.8 -21.8 -0.8 3.9 5.4 47 47 A E S > S- 0 0 68 11,-0.5 3,-1.7 -14,-0.2 -15,-0.3 -0.987 76.3-127.3-138.2 147.4 1.1 6.0 8.0 48 48 A E T 3 S+ 0 0 124 -2,-0.3 -1,-0.1 1,-0.3 -3,-0.1 0.764 110.2 59.4 -63.7 -24.1 3.0 9.3 7.9 49 49 A N T 3 S+ 0 0 115 -17,-0.0 -1,-0.3 2,-0.0 -3,-0.0 0.453 81.5 116.5 -86.3 3.4 6.0 7.6 9.5 50 50 A E < - 0 0 2 -3,-1.7 2,-0.3 -18,-0.1 7,-0.1 -0.224 44.8-172.5 -65.9 161.9 6.3 5.2 6.6 51 51 A S > - 0 0 13 5,-0.1 3,-0.5 -47,-0.0 -2,-0.0 -0.914 41.6-101.4-147.1 173.1 9.4 5.3 4.4 52 52 A L T 3 S+ 0 0 11 -2,-0.3 5,-0.1 1,-0.2 -2,-0.0 0.243 124.1 37.5 -84.4 17.2 10.7 3.7 1.2 53 53 A D T 3 S+ 0 0 76 3,-0.1 -1,-0.2 -50,-0.0 2,-0.1 0.318 75.3 137.7-145.5 2.3 12.7 1.3 3.4 54 54 A D < - 0 0 31 -3,-0.5 66,-0.3 1,-0.2 3,-0.2 -0.348 65.4-121.4 -57.3 126.5 10.5 0.5 6.4 55 55 A Q S S+ 0 0 101 1,-0.2 65,-1.4 64,-0.1 2,-0.3 0.757 109.2 32.6 -42.3 -20.0 10.9 -3.2 7.1 56 56 A N E S- e 0 120A 0 63,-0.2 2,-0.6 57,-0.1 -1,-0.2 -0.850 76.7-167.0-143.1 104.2 7.1 -3.1 6.5 57 57 A I E - e 0 121A 6 63,-1.8 65,-1.9 -2,-0.3 2,-0.5 -0.808 6.3-166.4 -95.0 119.9 5.6 -0.6 4.1 58 58 A S E - e 0 122A 0 -2,-0.6 -12,-4.2 63,-0.2 -11,-0.5 -0.911 8.5-171.6-108.1 122.9 1.8 -0.3 4.4 59 59 A I E -De 45 123A 9 63,-2.2 65,-0.6 -2,-0.5 2,-0.4 -0.756 12.6-154.6-112.5 161.4 0.0 1.5 1.5 60 60 A A E +De 44 124A 2 -16,-2.0 -16,-1.5 -2,-0.3 2,-0.3 -0.991 18.3 172.7-135.6 125.5 -3.6 2.7 1.1 61 61 A G E - e 0 125A 2 63,-1.9 65,-1.5 -2,-0.4 -18,-0.1 -0.959 30.8-111.3-134.9 153.3 -5.2 3.2 -2.4 62 62 A H E - e 0 126A 9 -20,-0.3 10,-3.5 -2,-0.3 11,-0.3 -0.270 21.9-161.0 -75.0 167.8 -8.8 4.0 -3.6 63 63 A T - 0 0 7 63,-0.5 2,-0.7 9,-0.2 3,-0.1 -0.620 5.5-173.7-153.1 87.4 -10.8 1.4 -5.5 64 64 A F > - 0 0 102 3,-0.3 3,-1.9 -2,-0.2 5,-0.2 -0.733 14.8-155.4 -87.3 117.1 -13.8 2.7 -7.6 65 65 A I T 3 S+ 0 0 150 -2,-0.7 -1,-0.2 1,-0.3 8,-0.0 0.829 96.1 59.7 -59.8 -29.1 -15.8 -0.3 -9.0 66 66 A D T 3 S+ 0 0 152 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.215 104.1 55.2 -85.3 19.4 -16.9 2.1 -11.8 67 67 A R < - 0 0 156 -3,-1.9 2,-1.5 6,-0.0 3,-0.3 -0.433 61.7-176.3-150.1 70.0 -13.3 2.6 -12.8 68 68 A P S S+ 0 0 73 0, 0.0 -3,-0.1 0, 0.0 -2,-0.1 0.282 82.7 57.4 -54.4 18.6 -11.5 -0.8 -13.6 69 69 A N S S+ 0 0 109 -2,-1.5 2,-0.1 -5,-0.2 3,-0.1 -0.366 83.8 96.0-148.9 62.3 -8.3 1.3 -14.1 70 70 A Y S S- 0 0 75 -3,-0.3 4,-0.3 1,-0.1 -44,-0.3 -0.411 84.3 -61.0-130.1-153.9 -7.6 3.3 -10.9 71 71 A Q S S- 0 0 8 1,-0.2 4,-0.3 -2,-0.1 3,-0.3 0.969 120.3 -6.7 -62.5 -89.7 -5.5 3.1 -7.7 72 72 A F S > S+ 0 0 16 -10,-3.5 4,-0.6 1,-0.2 -9,-0.2 0.232 108.3 100.9 -95.1 14.1 -6.5 -0.0 -5.8 73 73 A T T >4 S+ 0 0 8 -11,-0.3 3,-0.5 1,-0.2 4,-0.2 0.960 91.9 31.2 -65.2 -49.4 -9.5 -0.8 -8.0 74 74 A N G >> S+ 0 0 21 -4,-0.3 3,-2.1 -3,-0.3 4,-1.0 0.715 98.7 83.9 -83.1 -19.1 -7.8 -3.6 -10.0 75 75 A L G >4 S+ 0 0 2 1,-0.3 3,-0.6 -4,-0.3 -1,-0.2 0.853 85.0 61.6 -53.8 -27.9 -5.6 -4.7 -7.1 76 76 A K G << S+ 0 0 72 -4,-0.6 -1,-0.3 -3,-0.5 -2,-0.2 0.849 97.8 57.7 -66.7 -27.8 -8.7 -6.8 -6.1 77 77 A A G <4 S+ 0 0 59 -3,-2.1 -1,-0.3 -4,-0.2 -2,-0.2 0.790 89.5 96.2 -71.3 -26.1 -8.2 -8.5 -9.4 78 78 A A << - 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