==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-MAR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 12-DEC-10 3PY9 . COMPND 2 MOLECULE: PROTEIN KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS MU . AUTHOR A.RUGGIERO,F.SQUEGLIA,D.MARASCO,R.MARCHETTI,A.MOLINARO,R.BER . 280 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18254.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 160 57.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 23 8.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 64 22.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 2 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 . 1 0.4 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 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 22 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.1 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 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 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 2 1 2 3 1 1 1 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 . 3 3 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 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 8 A E 0 0 148 0, 0.0 49,-0.2 0, 0.0 48,-0.1 0.000 360.0 360.0 360.0 144.2 21.6 -3.0 169.3 2 9 A T - 0 0 4 47,-2.7 46,-4.0 44,-0.3 47,-0.1 -0.344 360.0-132.4 -65.2 121.7 20.3 -2.7 165.8 3 10 A P - 0 0 18 0, 0.0 2,-0.6 0, 0.0 46,-0.1 -0.278 21.4-106.3 -67.4 155.7 21.9 -5.2 163.3 4 11 A D + 0 0 89 1,-0.1 42,-0.0 43,-0.1 12,-0.0 -0.751 49.2 152.3 -89.0 118.6 23.3 -4.3 159.9 5 12 A V > + 0 0 0 -2,-0.6 3,-2.2 3,-0.1 35,-0.4 0.201 24.6 141.6-125.2 10.7 21.1 -5.4 157.0 6 13 A I T 3 S+ 0 0 42 1,-0.3 35,-0.2 33,-0.1 3,-0.1 -0.256 74.3 14.5 -58.8 138.0 22.2 -2.6 154.6 7 14 A G T 3 S+ 0 0 21 33,-3.2 -1,-0.3 1,-0.3 34,-0.1 0.339 107.5 114.2 75.9 -7.0 22.5 -3.9 151.0 8 15 A K < - 0 0 66 -3,-2.2 32,-3.2 31,-0.1 -1,-0.3 -0.351 69.5-104.1 -87.6 169.9 20.6 -7.1 152.0 9 16 A S > - 0 0 31 30,-0.2 4,-3.3 -3,-0.1 5,-0.1 -0.522 26.5-114.9 -87.1 163.2 17.1 -8.3 150.9 10 17 A V H > S+ 0 0 43 28,-0.2 4,-2.5 2,-0.2 5,-0.3 0.881 118.3 58.5 -61.1 -40.8 13.9 -8.1 153.0 11 18 A K H > S+ 0 0 170 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.966 113.8 36.1 -52.3 -58.3 13.9 -11.9 153.1 12 19 A E H > S+ 0 0 89 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.896 113.1 59.0 -63.0 -45.6 17.4 -11.9 154.7 13 20 A A H X S+ 0 0 0 -4,-3.3 4,-2.6 2,-0.2 -1,-0.2 0.897 105.6 47.4 -54.7 -45.1 16.8 -8.8 156.9 14 21 A E H X S+ 0 0 79 -4,-2.5 4,-3.1 2,-0.2 5,-0.3 0.922 110.2 54.6 -64.8 -41.8 13.8 -10.4 158.7 15 22 A Q H X S+ 0 0 136 -4,-1.5 4,-1.9 -5,-0.3 -2,-0.2 0.933 111.2 44.1 -50.3 -51.3 15.9 -13.5 159.2 16 23 A I H X S+ 0 0 44 -4,-2.7 4,-1.2 1,-0.2 -2,-0.2 0.886 115.1 49.5 -64.2 -37.8 18.6 -11.3 160.8 17 24 A F H <>S+ 0 0 0 -4,-2.6 5,-2.3 -5,-0.2 -2,-0.2 0.902 110.8 47.8 -67.8 -43.4 16.0 -9.4 162.9 18 25 A N H ><5S+ 0 0 88 -4,-3.1 3,-2.3 1,-0.2 -2,-0.2 0.948 109.5 52.8 -63.6 -50.0 14.2 -12.5 164.2 19 26 A K H 3<5S+ 0 0 161 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.812 110.3 50.1 -48.8 -36.5 17.5 -14.1 165.2 20 27 A N T 3<5S- 0 0 61 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.205 121.9-106.7 -90.4 12.8 18.3 -10.9 167.1 21 28 A N T < 5S+ 0 0 95 -3,-2.3 33,-3.3 1,-0.2 2,-0.3 0.896 83.2 116.7 58.5 47.3 14.9 -10.8 168.9 22 29 A L < - 0 0 5 -5,-2.3 2,-0.3 31,-0.2 -1,-0.2 -0.925 59.0-122.3-138.5 157.8 13.5 -7.9 166.8 23 30 A K E -a 56 0A 121 32,-2.1 34,-2.2 -2,-0.3 2,-0.4 -0.818 25.1-110.2-107.4 144.7 10.6 -7.5 164.3 24 31 A L E -a 57 0A 32 -2,-0.3 34,-0.2 32,-0.2 3,-0.1 -0.577 44.5-163.1 -63.6 124.3 10.7 -6.4 160.7 25 32 A G E - 0 0 15 32,-2.7 33,-0.2 -2,-0.4 -1,-0.1 0.248 40.2 -28.0 -89.7-142.2 9.0 -3.0 160.8 26 33 A K E - 0 0 163 1,-0.0 33,-2.9 30,-0.0 2,-0.5 -0.385 56.7-140.3 -74.8 150.5 7.5 -1.0 158.0 27 34 A I E +a 59 0A 91 31,-0.2 2,-0.3 -3,-0.1 33,-0.2 -0.961 25.8 170.8-113.1 124.4 8.8 -1.4 154.5 28 35 A S E -a 60 0A 66 31,-2.2 33,-3.0 -2,-0.5 2,-0.4 -0.880 23.0-130.5-128.8 167.2 9.1 1.6 152.2 29 36 A R E +a 61 0A 157 -2,-0.3 2,-0.4 31,-0.2 33,-0.2 -0.950 22.3 174.6-128.2 132.2 10.7 2.2 148.8 30 37 A S E -a 62 0A 54 31,-2.9 33,-2.2 -2,-0.4 34,-0.4 -0.989 34.9-108.2-137.2 142.1 13.2 4.9 147.7 31 38 A Y + 0 0 111 -2,-0.4 2,-0.3 31,-0.2 31,-0.0 -0.442 43.6 174.9 -62.2 143.1 15.1 5.5 144.4 32 39 A S - 0 0 17 32,-1.6 5,-0.1 3,-0.2 -2,-0.0 -0.983 34.6-172.9-151.9 144.4 18.8 4.8 144.7 33 40 A D S S+ 0 0 82 -2,-0.3 -1,-0.1 32,-0.1 4,-0.0 0.659 92.3 59.5-102.6 -27.9 21.8 4.8 142.4 34 41 A K S S+ 0 0 168 1,-0.1 -2,-0.0 30,-0.1 28,-0.0 0.806 106.5 47.4 -68.0 -34.5 24.1 3.4 145.1 35 42 A Y S S- 0 0 48 4,-0.1 29,-0.4 26,-0.0 -3,-0.2 -0.948 85.1-117.7-121.2 129.9 22.1 0.1 145.7 36 43 A P - 0 0 80 0, 0.0 3,-0.5 0, 0.0 26,-0.3 -0.267 57.4 -74.2 -55.7 143.7 20.6 -2.4 143.2 37 44 A E S S+ 0 0 112 1,-0.2 26,-0.2 26,-0.2 3,-0.1 -0.123 117.3 20.5 -50.6 129.9 16.7 -2.6 143.2 38 45 A N S S+ 0 0 84 24,-2.7 2,-0.4 1,-0.4 -28,-0.2 0.818 91.1 119.8 75.2 43.5 15.4 -4.5 146.3 39 46 A E S S- 0 0 61 -3,-0.5 23,-2.6 -30,-0.1 -1,-0.4 -0.926 76.2 -95.3-122.3 142.8 18.3 -4.2 148.5 40 47 A I E -B 61 0A 0 -32,-3.2 -33,-3.2 -35,-0.4 21,-0.3 -0.507 39.0-179.7 -64.6 129.7 18.0 -2.4 151.9 41 48 A I E - 0 0 28 19,-3.3 2,-0.3 1,-0.4 20,-0.2 0.776 63.7 -7.5 -96.3 -37.6 19.1 1.3 151.6 42 49 A K E -B 60 0A 112 18,-1.1 18,-2.2 -37,-0.1 -1,-0.4 -0.968 59.6-148.1-161.0 150.8 18.5 2.5 155.2 43 50 A T E -B 59 0A 0 -2,-0.3 16,-0.2 16,-0.2 4,-0.1 -0.958 19.3-118.2-130.3 156.7 17.1 1.3 158.5 44 51 A T E S+B 58 0A 87 14,-2.0 14,-2.3 -2,-0.3 2,-0.2 -0.954 109.6 33.7-130.8 117.8 15.4 2.9 161.5 45 52 A P S S- 0 0 28 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 0.585 110.0-124.3 -60.9 158.4 17.0 2.6 164.0 46 53 A N > - 0 0 65 -2,-0.2 3,-2.4 1,-0.2 -44,-0.3 -0.303 43.2 -69.5 -65.4 159.2 20.3 2.8 162.1 47 54 A T T 3 S+ 0 0 62 1,-0.3 -1,-0.2 -4,-0.1 -43,-0.1 -0.174 124.1 13.5 -46.9 138.8 22.9 -0.0 162.4 48 55 A G T 3 S+ 0 0 33 -46,-4.0 -1,-0.3 1,-0.2 2,-0.3 0.355 91.7 134.6 72.2 -7.9 24.4 -0.1 165.9 49 56 A E < - 0 0 90 -3,-2.4 -47,-2.7 -47,-0.1 -1,-0.2 -0.591 67.7 -92.6 -73.3 137.8 21.7 2.3 167.3 50 57 A R + 0 0 196 -2,-0.3 2,-0.3 -49,-0.2 -1,-0.1 -0.115 52.9 170.6 -56.8 143.0 20.4 1.1 170.7 51 58 A V - 0 0 19 -3,-0.1 2,-0.3 -6,-0.0 -1,-0.0 -0.959 23.8-130.1-148.8 158.0 17.2 -1.1 170.7 52 59 A E > - 0 0 119 -2,-0.3 3,-2.6 1,-0.1 0, 0.0 -0.848 44.7 -74.3-116.4 158.9 15.2 -3.3 173.2 53 60 A R T 3 S+ 0 0 217 -2,-0.3 -31,-0.2 1,-0.3 -32,-0.1 -0.158 118.1 10.1 -52.1 126.8 13.9 -6.9 172.9 54 61 A G T 3 S+ 0 0 31 -33,-3.3 -1,-0.3 1,-0.3 -32,-0.2 0.325 88.6 139.4 86.4 -9.8 11.0 -7.0 170.5 55 62 A D < - 0 0 72 -3,-2.6 -32,-2.1 -34,-0.2 -1,-0.3 -0.271 51.0-121.1 -58.8 155.6 11.3 -3.5 169.1 56 63 A S E -a 23 0A 66 -34,-0.2 2,-0.4 -3,-0.1 -32,-0.2 -0.568 13.6-143.6 -91.0 166.4 10.7 -3.4 165.3 57 64 A V E -a 24 0A 0 -34,-2.2 -32,-2.7 -2,-0.2 2,-0.1 -0.938 12.0-143.9-134.5 113.3 13.1 -2.1 162.7 58 65 A D E - B 0 44A 73 -14,-2.3 -14,-2.0 -2,-0.4 2,-0.4 -0.416 17.8-156.3 -69.8 146.9 11.8 -0.2 159.7 59 66 A V E -aB 27 43A 0 -33,-2.9 -31,-2.2 -16,-0.2 2,-0.4 -0.971 12.5-152.0-130.7 141.6 13.5 -0.7 156.3 60 67 A V E -aB 28 42A 34 -18,-2.2 -19,-3.3 -2,-0.4 -18,-1.1 -0.964 20.1-154.9-109.0 132.7 13.8 1.3 153.2 61 68 A I E -aB 29 40A 10 -33,-3.0 -31,-2.9 -2,-0.4 2,-0.3 -0.819 19.1-108.6-109.8 142.5 14.3 -0.7 149.9 62 69 A S E -a 30 0A 0 -23,-2.6 -24,-2.7 -2,-0.3 -31,-0.2 -0.547 19.2-171.6 -70.8 130.8 16.0 0.4 146.6 63 70 A K - 0 0 57 -33,-2.2 -32,-0.2 1,-0.4 -26,-0.2 0.055 51.6-116.3 -97.4 15.9 13.7 1.0 143.6 64 71 A G - 0 0 3 -29,-0.4 -32,-1.6 -34,-0.4 -1,-0.4 -0.107 63.1 -15.5 71.9-177.5 16.9 1.3 141.6 65 72 A P S S- 0 0 55 0, 0.0 2,-0.3 0, 0.0 -32,-0.1 -0.241 70.3-115.3 -58.7 137.2 17.9 4.5 139.8 66 73 A E - 0 0 81 54,-0.0 55,-2.1 1,-0.0 56,-0.4 -0.609 45.3-166.5 -68.4 133.5 15.3 7.3 139.3 67 74 A K E -C 120 0B 100 -2,-0.3 2,-0.3 53,-0.3 53,-0.3 -0.835 18.7-166.1-127.8 158.5 14.8 7.6 135.5 68 75 A V E -C 119 0B 29 51,-2.8 51,-3.4 -2,-0.3 2,-0.6 -0.907 35.3 -96.8-132.5 166.3 13.2 9.9 132.8 69 76 A K E -C 118 0B 115 -2,-0.3 49,-0.3 49,-0.3 46,-0.1 -0.765 44.4-119.6 -79.5 121.2 12.3 9.7 129.1 70 77 A M - 0 0 7 47,-3.8 2,-0.1 -2,-0.6 15,-0.1 -0.497 30.8-133.9 -61.4 123.6 15.1 11.2 127.1 71 78 A P - 0 0 17 0, 0.0 2,-0.7 0, 0.0 -1,-0.1 -0.338 16.3-110.1 -74.3 161.3 13.6 14.2 125.1 72 79 A N + 0 0 103 1,-0.1 42,-0.1 43,-0.1 -2,-0.0 -0.880 47.2 158.0 -95.2 113.7 14.2 14.8 121.4 73 80 A V > + 0 0 0 -2,-0.7 3,-2.0 3,-0.1 35,-0.3 0.385 24.8 128.8-118.5 -5.3 16.5 17.9 121.2 74 81 A I T 3 S+ 0 0 77 1,-0.3 35,-0.2 35,-0.1 -2,-0.0 -0.316 77.8 17.2 -53.1 125.4 18.0 17.3 117.8 75 82 A G T 3 S+ 0 0 36 33,-3.2 -1,-0.3 1,-0.3 34,-0.1 0.291 97.7 115.0 92.3 -11.7 17.6 20.4 115.6 76 83 A L S < S- 0 0 42 -3,-2.0 32,-2.5 32,-0.1 -1,-0.3 -0.566 77.7 -93.4 -81.7 154.4 16.9 22.9 118.5 77 84 A P B > -D 107 0C 37 0, 0.0 4,-2.2 0, 0.0 3,-0.3 -0.360 44.3-103.9 -62.1 152.7 19.3 25.7 119.4 78 85 A K H > S+ 0 0 79 28,-2.3 4,-1.8 1,-0.2 5,-0.1 0.825 118.0 47.3 -49.1 -49.0 21.8 24.8 122.2 79 86 A E H > S+ 0 0 122 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.888 110.8 50.6 -68.2 -39.6 20.2 26.6 125.0 80 87 A E H > S+ 0 0 91 -3,-0.3 4,-2.6 1,-0.2 -1,-0.2 0.931 110.7 52.4 -57.7 -45.6 16.7 25.3 124.3 81 88 A A H X S+ 0 0 0 -4,-2.2 4,-0.9 1,-0.2 -2,-0.2 0.873 111.8 44.3 -55.4 -44.4 18.2 21.8 124.2 82 89 A L H X S+ 0 0 57 -4,-1.8 4,-2.9 2,-0.2 3,-0.3 0.900 112.2 51.0 -73.7 -44.9 19.8 22.2 127.6 83 90 A Q H X S+ 0 0 117 -4,-2.5 4,-3.2 1,-0.2 5,-0.2 0.950 108.0 53.1 -54.5 -52.1 16.8 23.8 129.3 84 91 A K H < S+ 0 0 111 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.768 112.0 47.1 -56.3 -29.5 14.6 20.9 128.0 85 92 A L H ><>S+ 0 0 0 -4,-0.9 5,-2.3 -3,-0.3 3,-1.5 0.918 112.0 47.4 -76.9 -48.4 17.1 18.5 129.6 86 93 A K H ><5S+ 0 0 130 -4,-2.9 3,-3.9 1,-0.3 -2,-0.2 0.905 99.4 69.1 -56.0 -44.9 17.2 20.4 133.0 87 94 A S T 3<5S+ 0 0 84 -4,-3.2 -1,-0.3 1,-0.3 -2,-0.2 0.629 105.8 42.2 -52.4 -14.3 13.4 20.6 133.0 88 95 A L T < 5S- 0 0 62 -3,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.254 126.2-100.3-114.1 9.3 13.6 16.8 133.6 89 96 A G T < 5S+ 0 0 19 -3,-3.9 2,-1.0 1,-0.2 -3,-0.2 0.530 78.1 139.9 82.0 8.8 16.5 16.9 136.1 90 97 A L < + 0 0 1 -5,-2.3 -1,-0.2 1,-0.2 -2,-0.1 -0.738 9.6 145.1 -86.5 98.3 19.1 16.0 133.4 91 98 A K + 0 0 136 -2,-1.0 2,-1.6 30,-0.4 -1,-0.2 0.542 40.8 90.6-115.0 -12.1 22.1 18.2 134.3 92 99 A D + 0 0 55 29,-0.2 34,-2.0 2,-0.0 2,-0.5 -0.599 59.0 147.2 -86.6 77.1 25.1 16.0 133.5 93 100 A V E -e 126 0D 30 -2,-1.6 2,-0.4 32,-0.2 34,-0.2 -0.961 31.1-165.6-124.5 123.1 25.5 17.2 129.8 94 101 A T E -e 127 0D 61 32,-2.7 34,-2.8 -2,-0.5 2,-0.4 -0.891 13.0-143.7-105.2 135.7 28.6 17.6 127.9 95 102 A I E -e 128 0D 55 -2,-0.4 2,-0.4 32,-0.2 34,-0.2 -0.832 13.2-173.0 -98.1 139.8 28.8 19.5 124.5 96 103 A E E -e 129 0D 82 32,-2.4 34,-2.5 -2,-0.4 2,-0.5 -1.000 16.8-141.6-128.2 128.0 30.9 18.6 121.5 97 104 A K E +e 130 0D 130 -2,-0.4 2,-0.3 32,-0.2 34,-0.2 -0.790 30.5 160.9 -95.2 129.8 31.2 20.9 118.5 98 105 A V E -e 131 0D 52 32,-2.2 34,-2.4 -2,-0.5 35,-0.3 -0.973 43.3-103.2-140.8 154.4 31.3 19.3 115.1 99 106 A Y + 0 0 128 -2,-0.3 2,-0.3 32,-0.2 35,-0.2 -0.568 48.1 174.6 -73.1 146.4 30.7 20.3 111.6 100 107 A N - 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