==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 21-JUN-03 1PSU . COMPND 2 MOLECULE: PHENYLACETIC ACID DEGRADATION PROTEIN PAAI; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR R.KNIEWEL,J.BUGLINO,V.SOLORZANO,J.WU,C.D.LIMA,S.K.BURLEY, . 268 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13299.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 213 79.5 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 39.9 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 . 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 . 15 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 62 23.1 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 1 0 0 0 0 2 0 0 0 1 0 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 1 A X > 0 0 175 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -64.8 20.7 53.6 77.3 2 2 A S H > + 0 0 62 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.810 360.0 53.9 -68.1 -27.7 20.3 50.1 76.0 3 3 A H H > S+ 0 0 139 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.932 109.8 45.8 -69.8 -47.2 19.4 49.1 79.6 4 4 A K H > S+ 0 0 143 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.908 113.6 49.5 -61.8 -43.6 16.7 51.8 79.7 5 5 A A H X S+ 0 0 56 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.892 110.1 51.4 -62.4 -40.1 15.4 50.7 76.3 6 6 A W H X S+ 0 0 161 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.871 109.1 51.3 -64.0 -37.2 15.4 47.1 77.5 7 7 A Q H X S+ 0 0 111 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.847 108.3 50.5 -68.7 -36.7 13.4 48.2 80.6 8 8 A N H X S+ 0 0 69 -4,-2.0 4,-2.6 2,-0.2 5,-0.2 0.943 111.3 48.7 -66.1 -47.0 10.8 50.0 78.5 9 9 A A H X S+ 0 0 62 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.911 112.9 48.4 -58.7 -42.7 10.4 47.0 76.3 10 10 A H H X S+ 0 0 63 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.893 110.4 50.6 -66.0 -40.3 10.0 44.8 79.4 11 11 A A H X S+ 0 0 16 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.920 111.7 48.5 -62.8 -43.3 7.5 47.1 81.0 12 12 A X H X S+ 0 0 65 -4,-2.6 4,-2.8 2,-0.2 5,-0.2 0.944 109.7 53.3 -60.4 -49.8 5.5 47.1 77.7 13 13 A Y H X S+ 0 0 154 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.936 110.2 44.9 -50.9 -54.8 5.7 43.3 77.6 14 14 A E H X S+ 0 0 50 -4,-2.4 4,-1.6 1,-0.2 -1,-0.2 0.832 113.6 51.7 -62.1 -32.2 4.3 42.8 81.1 15 15 A N H X S+ 0 0 11 -4,-1.8 4,-2.0 -5,-0.2 -1,-0.2 0.880 108.8 49.7 -71.8 -40.0 1.6 45.4 80.5 16 16 A D H X S+ 0 0 69 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.810 108.3 54.8 -68.2 -31.0 0.5 43.6 77.3 17 17 A A H X S+ 0 0 48 -4,-1.9 4,-2.1 -5,-0.2 -1,-0.2 0.907 109.1 45.8 -69.2 -42.4 0.4 40.3 79.1 18 18 A C H X S+ 0 0 39 -4,-1.6 4,-1.3 2,-0.2 -2,-0.2 0.902 112.3 52.5 -66.7 -38.2 -2.0 41.7 81.7 19 19 A A H X>S+ 0 0 3 -4,-2.0 5,-3.3 1,-0.2 4,-0.7 0.925 109.2 48.9 -61.7 -47.2 -4.1 43.3 79.0 20 20 A K H ><5S+ 0 0 177 -4,-2.2 3,-0.9 1,-0.2 -1,-0.2 0.906 109.5 51.9 -59.1 -44.9 -4.4 40.0 77.1 21 21 A A H 3<5S+ 0 0 88 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.759 115.5 42.5 -64.7 -24.6 -5.4 38.2 80.3 22 22 A L H 3<5S- 0 0 35 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.454 114.3-115.0-100.3 -2.7 -8.1 40.8 80.9 23 23 A G T <<5 + 0 0 42 -3,-0.9 16,-0.5 -4,-0.7 2,-0.4 0.861 60.5 158.7 70.8 36.5 -9.3 41.0 77.3 24 24 A I < - 0 0 10 -5,-3.3 2,-0.4 14,-0.1 -1,-0.2 -0.778 23.2-164.8 -98.8 135.9 -8.1 44.6 76.9 25 25 A D E -A 37 0A 108 12,-2.5 12,-2.8 -2,-0.4 2,-0.5 -0.958 20.2-125.6-122.9 136.7 -7.4 46.2 73.6 26 26 A I E +A 36 0A 74 -2,-0.4 10,-0.3 10,-0.2 3,-0.1 -0.665 28.7 172.1 -79.0 124.7 -5.5 49.5 72.8 27 27 A I E - 0 0 96 8,-3.1 2,-0.3 -2,-0.5 9,-0.2 0.767 68.4 -3.2-100.3 -37.3 -7.6 51.8 70.7 28 28 A S E +A 35 0A 57 7,-1.8 7,-3.5 2,-0.0 -1,-0.4 -0.978 63.9 172.3-157.0 144.8 -5.4 54.9 70.8 29 29 A X E +A 34 0A 49 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.932 10.3 141.4-162.5 133.1 -2.2 55.8 72.4 30 30 A D E > -A 33 0A 105 3,-2.3 3,-2.1 -2,-0.3 2,-0.3 -0.818 60.4 -25.6-152.0-169.3 0.3 58.7 72.3 31 31 A E T 3 S- 0 0 149 1,-0.3 40,-0.1 -2,-0.2 36,-0.1 -0.305 128.0 -8.1 -56.0 110.4 2.5 60.8 74.6 32 32 A G T 3 S+ 0 0 4 35,-0.4 68,-2.2 -2,-0.3 2,-0.3 0.486 123.4 72.6 82.9 5.2 1.0 60.8 78.1 33 33 A F E < -AB 30 99A 57 -3,-2.1 -3,-2.3 66,-0.2 2,-0.3 -1.000 47.6-175.7-154.2 152.0 -2.2 59.0 77.2 34 34 A A E -AB 29 98A 0 64,-1.8 64,-2.5 -2,-0.3 2,-0.5 -0.997 10.6-157.9-146.5 141.8 -3.8 55.7 76.3 35 35 A V E +AB 28 97A 26 -7,-3.5 -8,-3.1 -2,-0.3 -7,-1.8 -0.989 23.0 173.4-121.7 117.2 -7.3 54.7 75.4 36 36 A V E -AB 26 96A 0 60,-2.3 60,-2.9 -2,-0.5 2,-0.3 -0.857 15.8-146.6-122.5 161.1 -8.1 51.0 75.8 37 37 A T E +AB 25 95A 28 -12,-2.8 -12,-2.5 -2,-0.3 2,-0.3 -0.928 13.8 177.5-130.3 153.6 -11.3 48.9 75.6 38 38 A X E - B 0 94A 4 56,-2.2 56,-3.3 -2,-0.3 2,-0.5 -0.975 22.6-136.3-154.3 136.7 -12.8 45.9 77.3 39 39 A T E - B 0 93A 82 -16,-0.5 2,-0.3 -2,-0.3 54,-0.2 -0.862 26.4-125.6 -98.6 126.9 -16.1 44.0 76.9 40 40 A V - 0 0 3 52,-2.7 51,-2.9 -2,-0.5 2,-0.3 -0.533 29.9-162.2 -71.2 130.5 -17.8 43.0 80.2 41 41 A T > - 0 0 43 -2,-0.3 3,-1.5 49,-0.2 4,-0.1 -0.758 32.8-108.4-113.1 161.3 -18.5 39.3 80.3 42 42 A A G > S+ 0 0 65 -2,-0.3 3,-1.5 1,-0.3 -1,-0.1 0.807 115.0 66.9 -56.8 -30.3 -20.9 37.3 82.5 43 43 A Q G 3 S+ 0 0 150 1,-0.3 -1,-0.3 106,-0.0 -3,-0.0 0.802 98.8 50.2 -62.2 -31.3 -17.9 35.9 84.3 44 44 A X G < S+ 0 0 27 -3,-1.5 8,-1.8 5,-0.1 2,-0.3 0.182 85.9 113.0 -96.5 20.7 -16.9 39.3 85.8 45 45 A L B < -L 51 0B 37 -3,-1.5 6,-0.2 6,-0.2 104,-0.2 -0.724 53.6-147.5 -95.0 140.5 -20.4 40.1 87.2 46 46 A N > - 0 0 50 4,-3.0 3,-1.8 -2,-0.3 -1,-0.1 -0.056 46.9 -71.3 -86.9-164.6 -21.0 40.4 90.9 47 47 A G T 3 S+ 0 0 40 1,-0.3 -2,-0.0 2,-0.1 101,-0.0 0.794 133.7 56.0 -61.3 -29.5 -24.2 39.5 92.8 48 48 A H T 3 S- 0 0 72 2,-0.2 -1,-0.3 221,-0.0 3,-0.1 0.179 118.0-111.7 -89.2 18.4 -25.9 42.6 91.3 49 49 A Q S < S+ 0 0 137 -3,-1.8 41,-0.6 1,-0.2 2,-0.3 0.807 81.7 116.6 58.1 31.2 -25.1 41.4 87.8 50 50 A S B S-M 89 0C 15 39,-0.2 -4,-3.0 -8,-0.0 39,-0.2 -0.908 79.7 -83.2-127.5 157.6 -22.7 44.3 87.3 51 51 A C B -L 45 0B 6 37,-2.8 37,-0.3 -2,-0.3 -6,-0.2 -0.370 53.5-120.5 -57.8 126.9 -19.0 44.4 86.7 52 52 A H >> - 0 0 32 -8,-1.8 3,-1.9 1,-0.1 4,-1.5 -0.459 20.2-111.1 -74.0 145.9 -17.3 44.1 90.1 53 53 A G H 3> S+ 0 0 8 1,-0.3 4,-2.5 2,-0.2 5,-0.2 0.750 114.3 64.8 -43.8 -32.4 -15.1 47.0 91.3 54 54 A G H 3> S+ 0 0 3 2,-0.2 4,-2.0 1,-0.2 -1,-0.3 0.860 103.0 45.6 -63.6 -37.9 -12.0 44.7 91.0 55 55 A Q H <> S+ 0 0 26 -3,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.916 112.5 51.0 -70.0 -45.1 -12.4 44.4 87.2 56 56 A L H X S+ 0 0 7 -4,-1.5 4,-2.4 1,-0.2 -2,-0.2 0.894 110.2 50.3 -58.7 -41.1 -13.0 48.1 86.8 57 57 A F H X S+ 0 0 9 -4,-2.5 4,-3.1 -5,-0.2 -1,-0.2 0.944 109.7 50.5 -64.0 -45.6 -9.9 48.8 88.8 58 58 A S H X S+ 0 0 21 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.880 109.9 50.0 -59.8 -40.3 -7.8 46.4 86.7 59 59 A L H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.965 114.0 44.8 -62.1 -51.3 -9.0 48.0 83.5 60 60 A A H X S+ 0 0 2 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.893 112.1 52.8 -59.2 -43.0 -8.1 51.5 84.8 61 61 A D H X S+ 0 0 43 -4,-3.1 4,-2.4 1,-0.2 -1,-0.2 0.896 108.3 50.5 -60.1 -43.5 -4.8 50.2 86.1 62 62 A T H X S+ 0 0 3 -4,-2.3 4,-1.9 -5,-0.2 -1,-0.2 0.895 110.6 48.4 -63.8 -39.5 -3.9 48.7 82.7 63 63 A A H X S+ 0 0 0 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.860 111.8 50.8 -69.1 -34.7 -4.8 52.0 80.9 64 64 A F H X S+ 0 0 11 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.886 108.1 51.4 -66.4 -43.7 -2.6 53.9 83.5 65 65 A A H X S+ 0 0 21 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.899 110.4 49.7 -62.8 -40.3 0.3 51.6 82.9 66 66 A Y H X S+ 0 0 6 -4,-1.9 4,-1.6 1,-0.2 -1,-0.2 0.895 108.4 52.3 -65.5 -39.6 0.0 52.2 79.2 67 67 A A H < S+ 0 0 0 -4,-1.9 -35,-0.4 2,-0.2 4,-0.3 0.875 112.1 46.4 -65.3 -35.1 -0.1 55.9 79.7 68 68 A C H ><>S+ 0 0 0 -4,-2.1 5,-2.3 1,-0.2 3,-1.5 0.951 113.4 48.6 -68.5 -48.6 3.1 55.7 81.8 69 69 A N H ><5S+ 0 0 23 -4,-2.6 3,-1.5 1,-0.3 -2,-0.2 0.697 92.3 76.0 -64.9 -23.3 4.9 53.4 79.2 70 70 A S T 3<5S+ 0 0 38 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.746 110.5 31.0 -60.4 -21.1 3.9 55.7 76.3 71 71 A Q T < 5S- 0 0 57 -3,-1.5 -1,-0.3 -4,-0.3 -2,-0.2 0.154 117.3-107.1-123.1 19.0 6.7 57.9 77.7 72 72 A G T < 5S+ 0 0 24 -3,-1.5 2,-0.4 1,-0.1 -3,-0.2 0.833 77.9 133.1 60.1 34.6 9.0 55.2 79.1 73 73 A L < - 0 0 63 -5,-2.3 -1,-0.1 -6,-0.1 -4,-0.1 -0.511 40.4-164.2-116.5 63.9 8.1 56.3 82.7 74 74 A A + 0 0 48 -2,-0.4 2,-0.3 -5,-0.1 -9,-0.1 -0.184 22.0 163.1 -48.7 128.5 7.3 52.9 84.4 75 75 A A - 0 0 20 56,-0.2 2,-0.3 -10,-0.1 56,-0.2 -0.977 32.8-138.3-149.8 160.3 5.4 53.6 87.6 76 76 A V E -C 130 0A 71 54,-1.4 54,-2.7 -2,-0.3 2,-0.3 -0.909 33.3-106.7-119.4 148.8 3.3 52.0 90.3 77 77 A A E +C 129 0A 17 -2,-0.3 52,-0.2 52,-0.2 3,-0.1 -0.573 31.0 178.0 -75.8 132.4 0.2 53.4 91.8 78 78 A S E S+ 0 0 17 50,-2.6 138,-2.5 1,-0.4 2,-0.3 0.660 71.8 3.1-103.3 -26.4 0.7 54.6 95.4 79 79 A A E -CD 128 215A 17 49,-1.2 49,-2.1 136,-0.3 -1,-0.4 -0.980 63.0-173.9-154.4 157.8 -2.9 56.0 95.9 80 80 A C E -CD 127 214A 9 134,-2.3 134,-3.3 -2,-0.3 2,-0.4 -0.965 11.0-157.1-158.5 141.2 -6.1 56.1 93.9 81 81 A T E -CD 126 213A 58 45,-2.2 45,-1.8 -2,-0.3 2,-0.4 -0.956 17.0-167.9-119.4 140.0 -9.5 57.7 94.3 82 82 A I E -CD 125 212A 1 130,-3.0 130,-2.3 -2,-0.4 2,-0.5 -0.994 13.7-165.3-135.6 135.2 -12.5 56.3 92.5 83 83 A D E -CD 124 211A 72 41,-2.4 41,-2.0 -2,-0.4 2,-0.7 -0.982 12.9-153.4-117.1 120.5 -16.1 57.5 91.8 84 84 A F E +C 123 0A 39 126,-2.9 39,-0.2 -2,-0.5 38,-0.1 -0.860 24.5 162.9 -95.8 119.1 -18.6 55.0 90.6 85 85 A L + 0 0 98 37,-2.5 38,-0.2 -2,-0.7 -1,-0.2 0.822 63.7 9.4-102.1 -43.5 -21.3 56.7 88.6 86 86 A R S S- 0 0 117 36,-1.7 -1,-0.4 34,-0.1 2,-0.0 -0.985 79.9-106.0-139.4 148.9 -23.0 53.9 86.5 87 87 A P - 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E 0 109A 107 7,-1.6 7,-2.5 2,-0.0 2,-0.4 -0.956 56.6-167.4-158.7 138.0 1.2 66.1 86.4 103 103 A Q E + E 0 108A 67 -2,-0.3 5,-0.2 5,-0.2 2,-0.0 -0.893 18.2 173.1-133.7 104.3 4.7 64.6 86.2 104 104 A G - 0 0 30 3,-3.2 -2,-0.0 -2,-0.4 5,-0.0 -0.102 49.9 -81.8 -94.2-164.9 7.1 65.4 88.9 105 105 A K S S- 0 0 201 1,-0.1 3,-0.1 -2,-0.0 -1,-0.0 0.961 121.7 -2.1 -64.4 -52.6 10.6 64.3 89.7 106 106 A Q S S+ 0 0 132 1,-0.0 25,-3.1 23,-0.0 2,-0.2 0.658 131.0 43.4-113.8 -24.5 9.6 61.1 91.5 107 107 A T E - F 0 130A 38 23,-0.2 -3,-3.2 -32,-0.0 2,-0.3 -0.735 55.0-179.9-123.0 170.7 5.8 61.2 91.4 108 108 A G E -EF 103 129A 0 21,-1.3 21,-2.6 -5,-0.2 2,-0.4 -0.933 22.0-124.6-155.7 176.6 2.9 62.0 89.1 109 109 A V E -EF 102 128A 44 -7,-2.5 -8,-3.5 -2,-0.3 -7,-1.6 -0.993 21.6-170.5-137.0 127.2 -0.9 62.2 88.8 110 110 A Y E -EF 100 127A 0 17,-2.4 17,-2.6 -2,-0.4 2,-0.4 -0.921 10.3-150.2-120.2 142.7 -3.0 60.4 86.3 111 111 A D E -EF 99 126A 41 -12,-2.9 -12,-2.4 -2,-0.4 2,-0.4 -0.897 14.6-173.8-109.2 138.1 -6.7 60.8 85.5 112 112 A I E -EF 98 125A 10 13,-2.9 13,-3.8 -2,-0.4 2,-0.4 -0.993 4.3-172.9-136.8 130.1 -8.7 57.9 84.1 113 113 A E E -EF 97 124A 78 -16,-2.1 -16,-2.8 -2,-0.4 2,-0.5 -0.974 7.1-159.3-122.3 136.1 -12.3 57.9 82.9 114 114 A I E +EF 96 123A 0 9,-2.9 8,-3.6 -2,-0.4 9,-1.6 -0.965 15.5 175.6-115.8 126.2 -14.3 54.8 81.9 115 115 A V E -EF 95 121A 22 -20,-2.3 -20,-2.5 -2,-0.5 6,-0.2 -0.841 21.3-127.1-124.8 162.1 -17.3 55.2 79.7 116 116 A N > - 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