==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-JAN-06 2FS2 . COMPND 2 MOLECULE: PHENYLACETIC ACID DEGRADATION PROTEIN PAAI; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR R.KNIEWEL,J.A.BUGLINO,V.SOLORZANO,J.WU,C.D.LIMA,S.K.BURLEY, . 270 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13069.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 213 78.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 107 39.6 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 . 4 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.5 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 . 11 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 65 24.1 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 1 0 0 0 0 0 0 0 0 1 0 0 2 0 0 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 4 0 0 0 3 0 2 3 3 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 0 0 1 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 0 A S > 0 0 117 0, 0.0 4,-2.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0-126.9 23.1 52.2 79.5 2 1 A L H > + 0 0 153 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.831 360.0 55.3 -41.4 -45.5 20.7 53.8 77.1 3 2 A S H > S+ 0 0 84 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.787 104.0 50.9 -74.5 -20.7 20.3 50.2 76.0 4 3 A H H > S+ 0 0 98 2,-0.2 4,-2.2 3,-0.2 -2,-0.2 0.893 111.4 48.2 -73.6 -43.1 19.4 49.1 79.5 5 4 A K H X S+ 0 0 94 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.941 113.3 48.2 -60.4 -49.8 16.8 51.9 79.7 6 5 A A H X S+ 0 0 56 -4,-2.7 4,-2.4 1,-0.2 5,-0.2 0.908 110.2 51.8 -59.1 -45.2 15.4 50.7 76.3 7 6 A W H X S+ 0 0 141 -4,-2.0 4,-2.9 -5,-0.2 -1,-0.2 0.903 109.0 50.2 -56.3 -44.5 15.4 47.2 77.5 8 7 A Q H X S+ 0 0 86 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.905 109.6 51.5 -59.9 -46.3 13.4 48.2 80.6 9 8 A N H X S+ 0 0 53 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.917 112.7 44.7 -47.4 -52.2 10.8 50.1 78.5 10 9 A A H X S+ 0 0 60 -4,-2.4 4,-2.8 1,-0.2 5,-0.2 0.926 113.8 50.6 -70.1 -40.6 10.4 47.0 76.3 11 10 A H H X S+ 0 0 69 -4,-2.9 4,-2.2 -5,-0.2 -2,-0.2 0.918 110.7 48.2 -61.0 -41.6 10.2 44.8 79.4 12 11 A A H X S+ 0 0 19 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.885 111.9 51.0 -66.4 -38.9 7.5 47.1 81.0 13 12 A X H X S+ 0 0 54 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.940 107.4 52.0 -63.6 -48.3 5.5 47.0 77.7 14 13 A Y H X S+ 0 0 158 -4,-2.8 4,-2.4 1,-0.2 5,-0.2 0.951 111.7 48.4 -56.5 -39.7 5.7 43.2 77.5 15 14 A E H X S+ 0 0 56 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.934 110.7 48.2 -68.8 -38.0 4.3 43.0 81.0 16 15 A N H X S+ 0 0 12 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.895 110.6 52.8 -66.1 -40.3 1.5 45.4 80.5 17 16 A D H X S+ 0 0 67 -4,-2.6 4,-2.7 2,-0.2 -1,-0.2 0.873 105.9 54.0 -61.7 -38.9 0.5 43.6 77.3 18 17 A A H X S+ 0 0 46 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.934 109.6 46.8 -67.4 -40.4 0.4 40.3 79.1 19 18 A C H X S+ 0 0 40 -4,-2.1 4,-1.1 -5,-0.2 -1,-0.2 0.897 112.5 50.7 -63.9 -33.9 -2.0 41.7 81.7 20 19 A A H >X>S+ 0 0 2 -4,-1.8 5,-2.7 2,-0.2 4,-0.7 0.940 109.4 50.3 -68.5 -49.6 -4.1 43.2 79.0 21 20 A K H ><5S+ 0 0 183 -4,-2.7 3,-1.6 1,-0.2 -1,-0.2 0.945 110.3 50.5 -47.3 -48.2 -4.3 40.0 77.1 22 21 A A H 3<5S+ 0 0 90 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.703 116.0 41.7 -75.8 -18.3 -5.4 38.2 80.2 23 22 A L H <<5S- 0 0 32 -4,-1.1 -1,-0.3 -3,-0.6 -2,-0.2 0.418 113.5-113.9 -98.6 -5.4 -8.1 40.7 80.9 24 23 A G T <<5 + 0 0 43 -3,-1.6 2,-0.5 -4,-0.7 16,-0.4 0.854 60.8 156.3 70.5 42.1 -9.3 41.0 77.3 25 24 A I < - 0 0 8 -5,-2.7 2,-0.4 -8,-0.1 -1,-0.2 -0.822 24.4-163.1-107.3 130.5 -8.1 44.6 76.9 26 25 A D E -A 38 0A 113 12,-2.8 12,-2.9 -2,-0.5 2,-0.5 -0.949 18.9-125.0-109.4 139.5 -7.4 46.2 73.5 27 26 A I E +A 37 0A 77 -2,-0.4 10,-0.2 10,-0.2 3,-0.1 -0.683 30.2 169.9 -74.4 124.0 -5.4 49.4 72.7 28 27 A I E - 0 0 92 8,-2.5 2,-0.3 -2,-0.5 9,-0.2 0.692 66.5 -2.7-100.0 -32.1 -7.4 51.8 70.6 29 28 A S E +A 36 0A 55 7,-1.5 7,-2.6 2,-0.0 -1,-0.4 -0.966 64.4 171.4-163.9 138.5 -5.3 55.0 70.7 30 29 A X E +A 35 0A 51 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.954 9.2 141.0-160.9 141.3 -2.1 55.9 72.4 31 30 A D E > -A 34 0A 114 3,-2.2 3,-2.2 -2,-0.3 2,-0.3 -0.871 60.4 -22.2-166.6-170.2 0.3 58.7 72.4 32 31 A E T 3 S- 0 0 149 1,-0.3 40,-0.1 -2,-0.3 36,-0.1 -0.317 127.7 -11.8 -63.2 110.3 2.5 60.8 74.6 33 32 A G T 3 S+ 0 0 1 35,-0.5 68,-2.2 -2,-0.3 2,-0.3 0.559 122.2 76.8 82.0 12.1 1.1 60.6 78.1 34 33 A F E < -AB 31 100A 60 -3,-2.2 -3,-2.2 66,-0.2 2,-0.3 -0.999 46.6-178.3-151.0 157.2 -2.2 59.0 77.3 35 34 A A E -AB 30 99A 0 64,-1.8 64,-3.1 -2,-0.3 2,-0.5 -0.988 11.4-160.2-152.1 142.6 -3.9 55.7 76.3 36 35 A V E +AB 29 98A 24 -7,-2.6 -8,-2.5 -2,-0.3 -7,-1.5 -0.993 23.3 172.1-122.5 115.9 -7.4 54.7 75.4 37 36 A V E -AB 27 97A 0 60,-2.3 60,-2.6 -2,-0.5 2,-0.3 -0.860 16.3-146.0-122.7 158.8 -8.1 50.9 75.8 38 37 A T E +AB 26 96A 28 -12,-2.9 -12,-2.8 -2,-0.3 2,-0.3 -0.952 14.2 178.3-127.1 159.5 -11.4 48.9 75.6 39 38 A X E - B 0 95A 4 56,-2.3 56,-3.4 -2,-0.3 2,-0.4 -0.968 22.7-134.1-152.7 139.0 -12.8 45.8 77.3 40 39 A T E - B 0 94A 74 -16,-0.4 2,-0.3 -2,-0.3 54,-0.2 -0.876 25.3-126.4 -88.0 129.0 -16.1 43.9 77.0 41 40 A V - 0 0 2 52,-2.4 51,-2.4 -2,-0.4 2,-0.3 -0.589 30.8-163.4 -73.8 129.3 -17.8 43.0 80.3 42 41 A T > - 0 0 46 -2,-0.3 3,-2.2 49,-0.2 4,-0.2 -0.731 35.3-104.0-110.5 167.1 -18.4 39.2 80.2 43 42 A A G > S+ 0 0 70 1,-0.3 3,-1.2 -2,-0.3 48,-0.1 0.771 116.7 70.3 -68.8 -19.2 -20.8 37.3 82.5 44 43 A Q G 3 S+ 0 0 160 1,-0.2 -1,-0.3 107,-0.0 -3,-0.0 0.564 95.0 54.4 -70.3 -8.0 -17.7 36.0 84.3 45 44 A X G < S+ 0 0 27 -3,-2.2 8,-2.1 2,-0.0 -1,-0.2 0.407 82.1 117.3-108.3 3.9 -17.1 39.4 85.8 46 45 A L B < -L 52 0B 49 -3,-1.2 6,-0.2 -4,-0.2 106,-0.2 -0.468 49.7-151.5 -78.6 139.3 -20.5 40.0 87.3 47 46 A N > - 0 0 64 4,-2.8 3,-1.6 -2,-0.2 6,-0.1 -0.190 49.0 -76.1 -85.3-165.4 -21.0 40.5 91.0 48 47 A G T 3 S+ 0 0 31 1,-0.3 -2,-0.1 2,-0.1 -1,-0.0 0.657 132.8 55.8 -74.5 -19.1 -24.4 39.5 92.7 49 48 A H T 3 S- 0 0 64 2,-0.2 -1,-0.3 3,-0.0 3,-0.1 0.218 120.1-109.5 -93.3 15.3 -26.2 42.6 91.3 50 49 A Q S < S+ 0 0 144 -3,-1.6 41,-0.6 1,-0.2 2,-0.3 0.830 80.2 115.5 57.7 37.2 -25.2 41.5 87.8 51 50 A S B S-M 90 0C 16 39,-0.2 -4,-2.8 -6,-0.1 -1,-0.2 -0.890 77.5 -75.2-127.3 166.3 -22.7 44.3 87.2 52 51 A C B -L 46 0B 7 37,-3.3 37,-0.2 -2,-0.3 -6,-0.2 -0.276 54.2-113.8 -54.5 128.7 -19.0 44.5 86.7 53 52 A H >> - 0 0 33 -8,-2.1 4,-2.0 1,-0.1 3,-1.5 -0.473 21.3-118.9 -65.7 136.9 -17.1 44.0 89.9 54 53 A G H 3> S+ 0 0 8 1,-0.2 4,-1.9 2,-0.2 -1,-0.1 0.784 111.1 60.8 -43.7 -29.0 -15.2 47.0 91.2 55 54 A G H 3> S+ 0 0 2 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.741 103.9 47.5 -79.4 -22.0 -11.9 45.0 90.9 56 55 A Q H <> S+ 0 0 34 -3,-1.5 4,-2.4 2,-0.2 -1,-0.2 0.895 111.8 49.4 -78.6 -43.6 -12.2 44.4 87.2 57 56 A L H X S+ 0 0 8 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.903 110.4 52.6 -54.7 -40.5 -13.0 48.0 86.7 58 57 A F H X S+ 0 0 8 -4,-1.9 4,-3.2 -5,-0.2 -2,-0.2 0.945 111.6 46.7 -67.4 -37.4 -9.9 48.8 88.8 59 58 A S H X S+ 0 0 16 -4,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.820 108.4 52.6 -68.9 -38.4 -7.8 46.6 86.6 60 59 A L H X S+ 0 0 1 -4,-2.4 4,-2.2 2,-0.2 5,-0.2 0.973 114.3 43.8 -61.4 -52.4 -9.1 47.9 83.4 61 60 A A H X S+ 0 0 2 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.904 112.6 53.3 -57.6 -48.2 -8.2 51.5 84.7 62 61 A D H X S+ 0 0 47 -4,-3.2 4,-2.6 1,-0.2 -1,-0.2 0.879 109.0 49.4 -50.9 -41.0 -4.7 50.2 86.1 63 62 A T H X S+ 0 0 4 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.908 110.2 49.1 -70.2 -43.2 -3.9 48.8 82.7 64 63 A A H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.909 112.8 50.4 -58.6 -39.9 -4.8 52.1 80.9 65 64 A F H X S+ 0 0 10 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.922 107.8 50.7 -63.4 -52.4 -2.7 53.9 83.4 66 65 A A H X S+ 0 0 21 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.915 110.7 50.9 -50.9 -44.9 0.3 51.5 82.9 67 66 A Y H X S+ 0 0 6 -4,-2.3 4,-1.5 1,-0.2 -2,-0.2 0.852 108.1 51.1 -66.5 -38.4 -0.0 52.1 79.2 68 67 A A H < S+ 0 0 0 -4,-2.1 -35,-0.5 2,-0.2 4,-0.4 0.883 112.6 46.9 -64.0 -39.6 -0.1 55.9 79.7 69 68 A C H ><>S+ 0 0 1 -4,-2.2 5,-1.8 1,-0.2 3,-1.7 0.974 114.3 48.5 -57.4 -60.7 3.2 55.7 81.9 70 69 A N H ><5S+ 0 0 24 -4,-2.6 3,-1.4 1,-0.3 -2,-0.2 0.650 91.9 75.5 -48.2 -32.4 4.8 53.5 79.2 71 70 A S T 3<5S+ 0 0 37 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.764 112.0 29.6 -53.0 -25.5 3.9 55.8 76.3 72 71 A Q T < 5S- 0 0 54 -3,-1.7 -1,-0.2 -4,-0.4 -2,-0.2 0.145 116.9-104.3-126.9 28.7 6.7 57.9 77.6 73 72 A G T < 5S+ 0 0 11 -3,-1.4 2,-0.3 1,-0.1 -3,-0.2 0.798 79.6 129.5 59.4 35.8 9.1 55.4 79.2 74 73 A L < - 0 0 60 -5,-1.8 -4,-0.1 -6,-0.1 -1,-0.1 -0.570 40.1-167.1-129.1 60.3 8.1 56.3 82.8 75 74 A A + 0 0 35 -2,-0.3 2,-0.3 -6,-0.1 -9,-0.1 -0.223 21.9 158.9 -49.4 131.4 7.3 53.0 84.4 76 75 A A - 0 0 21 56,-0.2 2,-0.3 -10,-0.1 56,-0.2 -0.943 33.7-133.8-152.2 162.2 5.5 53.6 87.7 77 76 A V E -C 131 0A 58 54,-1.8 54,-3.0 -2,-0.3 2,-0.5 -0.871 32.6-105.7-118.0 160.6 3.2 52.1 90.3 78 77 A A E +C 130 0A 25 -2,-0.3 52,-0.2 52,-0.2 3,-0.1 -0.738 29.3 179.6 -84.0 129.8 0.2 53.5 91.9 79 78 A S E S+ 0 0 38 50,-2.4 139,-2.1 -2,-0.5 2,-0.3 0.616 73.1 5.7 -95.1 -22.8 0.7 54.6 95.4 80 79 A A E -CD 129 217A 21 49,-1.2 49,-1.9 137,-0.3 -1,-0.3 -0.979 63.5-170.0-154.4 155.7 -2.9 55.9 95.9 81 80 A C E -CD 128 216A 10 135,-2.4 135,-2.6 -2,-0.3 2,-0.4 -0.984 8.3-160.8-151.3 138.8 -6.1 56.0 93.9 82 81 A T E -CD 127 215A 63 45,-2.2 45,-2.2 -2,-0.3 2,-0.4 -0.972 16.4-172.8-118.5 140.5 -9.5 57.7 94.2 83 82 A I E -CD 126 214A 0 131,-2.3 131,-2.4 -2,-0.4 2,-0.4 -0.996 16.5-164.7-139.7 126.0 -12.6 56.3 92.3 84 83 A D E -CD 125 213A 74 41,-2.2 41,-2.0 -2,-0.4 2,-0.6 -0.994 14.1-153.8-102.4 125.5 -16.1 57.6 91.8 85 84 A F E +C 124 0A 37 127,-2.5 39,-0.3 -2,-0.4 38,-0.1 -0.881 21.1 169.6 -97.5 119.8 -18.5 54.8 90.4 86 85 A L + 0 0 94 37,-3.2 38,-0.2 -2,-0.6 37,-0.2 0.771 64.3 1.4-101.2 -33.6 -21.3 56.6 88.5 87 86 A R S S- 0 0 101 36,-1.4 -1,-0.4 34,-0.1 0, 0.0 -0.961 80.6-104.5-150.5 149.5 -23.2 53.8 86.7 88 87 A P - 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E 0 110A 102 7,-1.9 7,-2.4 2,-0.0 -1,-0.5 -0.966 57.2-169.6-147.6 141.7 1.2 66.1 86.5 104 103 A Q E + E 0 109A 61 -2,-0.3 5,-0.3 5,-0.2 2,-0.1 -0.952 15.9 176.2-132.8 109.3 4.5 64.4 86.2 105 104 A G - 0 0 27 3,-4.7 4,-0.0 -2,-0.4 5,-0.0 -0.047 50.0 -81.2 -88.8-156.8 7.1 65.4 89.0 106 105 A K S S+ 0 0 198 1,-0.1 3,-0.1 -2,-0.1 -1,-0.0 0.941 123.8 2.9 -77.1 -40.4 10.6 64.1 89.6 107 106 A Q S S+ 0 0 129 1,-0.1 25,-3.5 24,-0.0 2,-0.3 0.587 130.6 44.7-116.4 -21.1 9.5 60.9 91.4 108 107 A T E - F 0 131A 33 23,-0.2 -3,-4.7 -32,-0.1 2,-0.3 -0.887 53.1-177.6-135.4 164.4 5.7 61.1 91.3 109 108 A G E -EF 104 130A 0 21,-1.5 21,-2.6 -2,-0.3 2,-0.4 -0.836 21.1-130.5-148.9 169.8 2.8 61.9 89.0 110 109 A V E -EF 103 129A 31 -7,-2.4 -8,-3.5 -2,-0.3 -7,-1.9 -0.986 23.1-174.2-134.2 134.1 -1.0 62.2 88.9 111 110 A Y E -EF 101 128A 0 17,-2.2 17,-2.7 -2,-0.4 2,-0.4 -0.928 11.7-150.3-127.7 139.2 -3.0 60.4 86.2 112 111 A D E -EF 100 127A 33 -12,-2.3 -12,-2.3 -2,-0.3 2,-0.4 -0.947 12.2-170.7-108.2 138.8 -6.8 60.7 85.5 113 112 A I E -EF 99 126A 9 13,-2.6 13,-2.9 -2,-0.4 2,-0.4 -0.999 3.9-169.8-127.8 133.8 -8.7 57.8 84.1 114 113 A E E -EF 98 125A 82 -16,-1.8 -16,-2.7 -2,-0.4 2,-0.5 -0.982 6.4-159.6-116.0 133.6 -12.3 57.9 82.8 115 114 A I E +EF 97 124A 0 9,-2.5 8,-2.6 -2,-0.4 9,-1.6 -0.969 16.9 178.0-108.6 131.6 -14.2 54.7 82.0 116 115 A V E -EF 96 122A 25 -20,-1.9 -20,-2.7 -2,-0.5 6,-0.3 -0.892 21.2-124.7-127.0 157.4 -17.2 55.2 79.7 117 116 A N > - 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