==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 29-JUN-04 1WLV . COMPND 2 MOLECULE: PHENYLACETIC ACID DEGRADATION PROTEIN PAAI; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS HB8; . AUTHOR N.KUNISHIMA,M.SUGAHARA,M.MIYANO,RIKEN STRUCTURAL . 925 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33530.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 754 81.5 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 . 424 45.8 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 . 8 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 24 2.6 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 . 68 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 87 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 144 15.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 0.9 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 5 3 0 0 0 0 0 0 0 0 0 3 5 0 0 0 0 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 . 8 0 0 0 12 0 8 8 8 8 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 4 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 63 0, 0.0 2,-0.1 0, 0.0 266,-0.1 0.000 360.0 360.0 360.0 121.5 16.2 41.6 -21.7 2 2 A R - 0 0 155 265,-0.1 842,-0.0 842,-0.1 0, 0.0 -0.407 360.0-162.3 -69.1 136.6 13.6 39.7 -23.7 3 3 A D > - 0 0 7 1,-0.1 4,-2.1 -2,-0.1 5,-0.2 -0.916 2.7-162.8-121.9 102.6 11.4 37.3 -21.7 4 4 A P H > S+ 0 0 13 0, 0.0 4,-2.1 0, 0.0 262,-0.2 0.856 88.6 50.0 -50.9 -45.0 9.7 34.8 -24.1 5 5 A F H > S+ 0 0 1 260,-2.4 4,-1.8 2,-0.2 6,-0.2 0.898 108.9 51.8 -65.9 -40.7 6.9 33.8 -21.6 6 6 A M H 4>S+ 0 0 7 259,-0.3 5,-2.9 1,-0.2 4,-0.3 0.943 112.5 46.1 -59.5 -46.8 6.0 37.4 -20.8 7 7 A E H ><5S+ 0 0 106 -4,-2.1 3,-0.8 1,-0.2 -1,-0.2 0.845 108.3 56.2 -65.7 -33.8 5.6 38.1 -24.5 8 8 A A H 3<5S+ 0 0 38 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.850 110.8 45.0 -65.7 -33.9 3.6 34.9 -25.1 9 9 A L T 3<5S- 0 0 5 -4,-1.8 17,-0.3 -3,-0.2 -1,-0.3 0.442 117.5-114.9 -88.6 -0.4 1.2 36.1 -22.4 10 10 A G T < 5 + 0 0 38 -3,-0.8 2,-0.3 -4,-0.3 -3,-0.2 0.712 61.6 155.3 75.2 20.6 1.1 39.6 -23.9 11 11 A L < - 0 0 10 -5,-2.9 2,-0.4 -6,-0.2 -1,-0.2 -0.647 25.1-159.9 -84.0 136.1 2.7 41.1 -20.9 12 12 A K E -A 24 0A 139 12,-3.2 12,-3.1 -2,-0.3 2,-0.6 -0.931 18.1-127.3-120.2 140.3 4.6 44.4 -21.4 13 13 A V E +A 23 0A 58 -2,-0.4 10,-0.2 10,-0.2 3,-0.1 -0.729 29.4 174.3 -82.2 122.4 7.2 46.1 -19.2 14 14 A L E + 0 0 82 8,-3.0 2,-0.3 -2,-0.6 9,-0.2 0.859 62.7 7.6 -94.9 -45.5 6.0 49.6 -18.5 15 15 A H E -A 22 0A 97 7,-1.6 7,-2.3 2,-0.0 2,-0.4 -0.997 56.5-175.1-143.1 144.3 8.6 50.9 -16.1 16 16 A L E +A 21 0A 80 -2,-0.3 5,-0.2 5,-0.2 38,-0.0 -0.999 17.0 148.7-140.4 134.9 11.9 49.6 -14.6 17 17 A A E > -A 20 0A 23 3,-2.3 3,-2.8 -2,-0.4 40,-0.1 -0.962 59.7 -51.8-156.0 165.2 14.1 51.2 -12.0 18 18 A P T 3 S- 0 0 92 0, 0.0 68,-0.2 0, 0.0 37,-0.1 -0.199 125.3 -8.9 -47.6 117.6 16.5 50.1 -9.2 19 19 A G T 3 S+ 0 0 2 35,-0.6 67,-0.7 34,-0.2 2,-0.3 0.613 124.4 81.1 68.8 15.0 14.5 47.5 -7.2 20 20 A E E < +AB 17 85A 70 -3,-2.8 -3,-2.3 34,-0.2 2,-0.3 -0.997 45.1 171.6-151.8 155.0 11.2 48.1 -8.9 21 21 A A E -AB 16 84A 2 63,-1.3 63,-3.1 -2,-0.3 2,-0.4 -0.986 17.7-151.2-160.3 151.1 9.2 47.3 -12.0 22 22 A V E -AB 15 83A 24 -7,-2.3 -8,-3.0 -2,-0.3 -7,-1.6 -0.994 17.2-175.2-129.7 122.5 5.7 47.8 -13.4 23 23 A V E -AB 13 82A 0 59,-2.5 59,-3.0 -2,-0.4 2,-0.3 -0.943 5.8-160.9-119.2 139.7 4.3 45.2 -15.9 24 24 A A E +AB 12 81A 18 -12,-3.1 -12,-3.2 -2,-0.4 2,-0.3 -0.866 17.4 150.5-122.0 156.0 1.0 45.5 -17.7 25 25 A G E - B 0 80A 14 55,-2.6 55,-3.1 -2,-0.3 2,-0.4 -0.952 32.2-122.9-164.2 180.0 -1.3 43.0 -19.5 26 26 A E E - B 0 79A 102 -17,-0.3 2,-0.5 -2,-0.3 53,-0.2 -0.999 29.7-113.9-139.4 137.1 -4.8 42.2 -20.4 27 27 A V - 0 0 1 51,-2.5 50,-3.4 -2,-0.4 2,-0.2 -0.611 42.7-169.6 -72.5 121.4 -6.8 39.0 -19.7 28 28 A R > - 0 0 86 -2,-0.5 3,-2.1 48,-0.2 4,-0.3 -0.595 38.8 -98.0-108.1 171.5 -7.4 37.3 -23.0 29 29 A A G > S+ 0 0 73 1,-0.3 3,-1.0 -2,-0.2 209,-0.1 0.832 123.4 56.3 -56.6 -34.3 -9.6 34.4 -24.1 30 30 A D G 3 S+ 0 0 50 1,-0.2 -1,-0.3 207,-0.1 211,-0.2 0.404 99.3 61.1 -81.5 4.8 -6.6 32.1 -23.8 31 31 A H G < S+ 0 0 0 -3,-2.1 8,-3.1 210,-0.1 11,-0.3 0.395 83.9 105.3-108.2 -0.7 -5.9 33.0 -20.2 32 32 A L B < -L 38 0B 26 -3,-1.0 206,-2.1 -4,-0.3 207,-0.3 -0.398 60.1-138.6 -83.8 157.7 -9.3 31.8 -18.9 33 33 A N > - 0 0 24 4,-2.3 3,-1.6 204,-0.2 -1,-0.1 -0.343 46.8 -81.8 -97.5-174.9 -10.0 28.7 -16.8 34 34 A L T 3 S+ 0 0 123 1,-0.3 -2,-0.0 -2,-0.1 -1,-0.0 0.594 127.8 61.6 -67.0 -9.1 -13.0 26.5 -17.4 35 35 A H T 3 S- 0 0 121 2,-0.2 -1,-0.3 3,-0.0 3,-0.1 0.350 116.0-108.2 -99.8 4.8 -15.1 28.9 -15.3 36 36 A G S < S+ 0 0 40 -3,-1.6 40,-0.5 1,-0.3 2,-0.3 0.591 84.2 107.9 81.6 9.3 -14.7 31.9 -17.6 37 37 A T S S- 0 0 44 38,-0.1 -4,-2.3 1,-0.1 -1,-0.3 -0.815 83.2 -73.1-118.3 161.2 -12.3 33.8 -15.3 38 38 A A B -L 32 0B 9 36,-3.3 -6,-0.2 -2,-0.3 36,-0.2 -0.267 55.2-114.7 -54.0 126.3 -8.6 34.5 -15.4 39 39 A H >> - 0 0 5 -8,-3.1 3,-1.5 1,-0.1 4,-1.4 -0.358 19.1-122.0 -63.5 139.6 -6.6 31.4 -14.6 40 40 A G H 3> S+ 0 0 13 1,-0.3 4,-1.7 2,-0.2 -1,-0.1 0.797 111.7 59.7 -54.1 -30.6 -4.7 31.6 -11.3 41 41 A G H 3> S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -1,-0.3 0.781 100.7 54.2 -70.5 -27.8 -1.5 30.9 -13.3 42 42 A F H <> S+ 0 0 0 -3,-1.5 4,-2.2 -11,-0.3 -2,-0.2 0.944 109.7 44.6 -72.2 -48.6 -1.9 34.0 -15.5 43 43 A L H X S+ 0 0 6 -4,-1.4 4,-2.2 1,-0.2 -2,-0.2 0.881 116.1 49.4 -62.9 -35.6 -2.2 36.5 -12.6 44 44 A Y H X S+ 0 0 0 -4,-1.7 4,-3.5 -5,-0.2 5,-0.3 0.940 108.5 51.9 -67.8 -46.1 0.7 34.8 -10.9 45 45 A A H X S+ 0 0 0 -4,-2.4 4,-1.8 229,-0.2 -2,-0.2 0.883 110.2 50.6 -56.9 -40.2 2.8 34.9 -14.1 46 46 A L H X S+ 0 0 0 -4,-2.2 4,-1.7 2,-0.2 -1,-0.2 0.958 115.1 40.4 -63.1 -52.2 2.1 38.6 -14.4 47 47 A A H X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.909 114.3 53.6 -63.4 -42.6 3.1 39.4 -10.8 48 48 A D H X S+ 0 0 5 -4,-3.5 4,-2.6 1,-0.2 -1,-0.2 0.825 106.1 54.7 -61.6 -33.5 6.1 37.0 -11.0 49 49 A S H X S+ 0 0 0 -4,-1.8 4,-2.2 -5,-0.3 -1,-0.2 0.902 107.7 46.7 -68.3 -43.2 7.3 38.8 -14.1 50 50 A A H X S+ 0 0 0 -4,-1.7 4,-2.6 1,-0.2 5,-0.2 0.899 113.8 51.9 -63.5 -38.7 7.3 42.2 -12.4 51 51 A F H X S+ 0 0 2 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.914 108.3 49.8 -61.6 -47.1 9.1 40.4 -9.5 52 52 A A H X S+ 0 0 16 -4,-2.6 4,-1.8 1,-0.2 -2,-0.2 0.916 114.1 44.8 -60.5 -46.1 11.7 39.0 -11.9 53 53 A L H < S+ 0 0 19 -4,-2.2 4,-0.5 2,-0.2 -2,-0.2 0.926 114.2 47.3 -66.4 -47.5 12.4 42.3 -13.5 54 54 A A H >< S+ 0 0 0 -4,-2.6 3,-1.0 1,-0.2 -35,-0.6 0.923 114.0 47.8 -61.9 -44.9 12.6 44.3 -10.3 55 55 A S H >< S+ 0 0 3 -4,-2.4 3,-1.3 1,-0.2 -1,-0.2 0.855 106.7 56.4 -66.5 -35.2 14.9 41.8 -8.6 56 56 A N G >< S+ 0 0 34 -4,-1.8 3,-0.5 1,-0.3 -1,-0.2 0.524 85.7 78.2 -78.5 -1.3 17.3 41.5 -11.5 57 57 A T G < S+ 0 0 49 -3,-1.0 -1,-0.3 -4,-0.5 -2,-0.2 0.671 96.0 51.8 -75.0 -14.8 18.0 45.3 -11.5 58 58 A R G < S- 0 0 75 -3,-1.3 -1,-0.2 1,-0.4 -2,-0.2 0.530 129.6 -76.4 -96.0 -9.9 20.2 44.4 -8.5 59 59 A G S < S- 0 0 4 -3,-0.5 -1,-0.4 -4,-0.2 2,-0.1 -0.735 81.3 -19.9 135.3 175.8 22.1 41.6 -10.3 60 60 A P S S+ 0 0 21 0, 0.0 57,-1.2 0, 0.0 2,-0.3 -0.299 71.3 161.1 -56.5 124.0 21.5 38.0 -11.3 61 61 A A E -C 116 0A 2 55,-0.2 2,-0.3 -9,-0.1 55,-0.2 -0.997 23.9-159.0-147.0 148.6 18.6 36.5 -9.3 62 62 A V E -C 115 0A 54 53,-2.0 53,-2.5 -2,-0.3 2,-0.2 -0.938 36.6 -92.0-127.8 151.7 16.2 33.6 -9.5 63 63 A A E +C 114 0A 25 -2,-0.3 51,-0.2 51,-0.2 3,-0.1 -0.410 44.8 166.8 -63.8 129.1 12.8 33.0 -7.8 64 64 A L E - 0 0 15 49,-2.5 239,-2.6 1,-0.3 2,-0.4 0.805 64.3 -1.7-106.7 -63.2 13.2 31.1 -4.5 65 65 A S E +CD 113 302A 2 48,-1.5 48,-2.4 237,-0.2 2,-0.4 -0.989 66.0 177.8-139.2 127.5 9.9 31.3 -2.6 66 66 A C E -CD 112 301A 0 235,-2.4 235,-2.5 -2,-0.4 2,-0.4 -0.971 12.5-159.8-132.7 144.3 6.7 33.1 -3.6 67 67 A R E -CD 111 300A 1 44,-3.1 44,-2.4 -2,-0.4 2,-0.4 -0.957 4.5-165.3-119.7 143.6 3.2 33.5 -2.2 68 68 A M E -CD 110 299A 0 231,-2.7 231,-2.2 -2,-0.4 2,-0.5 -0.984 0.7-169.0-130.6 120.9 0.1 34.6 -4.2 69 69 A D E -CD 109 298A 1 40,-2.9 40,-2.5 -2,-0.4 2,-0.5 -0.958 12.9-151.1-112.3 120.1 -3.1 35.7 -2.4 70 70 A Y E +C 108 0A 29 227,-2.6 38,-0.2 -2,-0.5 37,-0.1 -0.800 26.2 160.9 -94.4 128.0 -6.1 36.0 -4.7 71 71 A F + 0 0 26 36,-2.8 37,-0.2 -2,-0.5 -1,-0.1 0.740 62.1 25.7-114.4 -36.3 -8.8 38.5 -3.8 72 72 A R - 0 0 123 35,-1.9 -1,-0.3 33,-0.1 2,-0.1 -0.995 68.7-129.5-137.6 136.2 -10.9 39.2 -6.9 73 73 A P - 0 0 104 0, 0.0 2,-0.3 0, 0.0 -34,-0.1 -0.461 24.2-154.9 -79.8 154.8 -11.7 37.2 -10.1 74 74 A L - 0 0 22 -36,-0.2 -36,-3.3 -2,-0.1 2,-0.2 -0.963 1.2-149.0-130.5 149.3 -11.3 38.8 -13.5 75 75 A G > - 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E 0 95A 7 7,-1.6 7,-2.3 2,-0.0 2,-0.5 -0.952 56.8-168.7-156.7 134.9 14.3 43.9 1.7 89 89 A L E + E 0 94A 69 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.972 19.2 164.6-128.3 115.0 17.7 43.8 0.0 90 90 A S - 0 0 36 3,-2.6 -2,-0.0 -2,-0.5 26,-0.0 -0.721 49.4-104.2-120.3 172.4 20.3 41.5 1.4 91 91 A R S S+ 0 0 215 -2,-0.2 3,-0.1 1,-0.2 -1,-0.1 0.880 119.1 24.0 -67.1 -37.0 23.6 40.1 0.0 92 92 A R S S+ 0 0 114 1,-0.1 24,-2.4 23,-0.1 2,-0.3 0.612 130.0 19.7-105.8 -14.0 22.2 36.7 -0.6 93 93 A T E - F 0 115A 15 22,-0.2 -3,-2.6 -32,-0.0 2,-0.3 -0.958 54.1-163.5-149.7 165.8 18.5 37.3 -0.9 94 94 A A E -EF 89 114A 1 20,-1.2 20,-2.8 -2,-0.3 2,-0.4 -0.983 10.8-148.4-151.6 146.1 15.9 40.0 -1.6 95 95 A T E -EF 88 113A 2 -7,-2.3 -8,-2.8 -2,-0.3 -7,-1.6 -0.963 12.7-170.2-124.8 138.6 12.1 40.2 -1.0 96 96 A Y E -EF 86 112A 0 16,-3.1 16,-2.7 -2,-0.4 2,-0.5 -0.958 17.4-144.3-130.2 145.6 9.5 42.1 -3.0 97 97 A R E -EF 85 111A 48 -12,-2.6 -12,-2.8 -2,-0.4 2,-0.5 -0.907 20.1-168.4-104.0 131.8 5.8 42.9 -2.6 98 98 A V E -EF 84 110A 0 12,-3.1 12,-2.8 -2,-0.5 2,-0.5 -0.970 5.2-158.9-126.7 117.6 3.9 42.9 -5.9 99 99 A E E -EF 83 109A 74 -16,-2.0 -16,-2.1 -2,-0.5 2,-0.6 -0.822 6.0-151.8 -97.3 131.1 0.4 44.3 -6.1 100 100 A V E -EF 82 108A 0 8,-2.6 7,-2.2 -2,-0.5 8,-1.4 -0.907 23.7-177.6-102.7 117.0 -1.9 43.1 -9.0 101 101 A V E -EF 81 106A 41 -20,-3.1 -20,-2.2 -2,-0.6 2,-0.4 -0.934 19.4-178.4-124.5 141.5 -4.4 45.9 -9.8 102 102 A S E > S- F 0 105A 11 3,-2.2 3,-2.0 -2,-0.4 -22,-0.1 -0.977 78.2 -18.5-137.0 120.5 -7.2 46.2 -12.2 103 103 A E T 3 S- 0 0 137 -2,-0.4 3,-0.1 -24,-0.3 -1,-0.1 0.892 128.3 -50.5 50.0 47.5 -9.3 49.4 -12.5 104 104 A G T 3 S+ 0 0 71 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.421 114.0 116.7 76.1 -1.5 -8.1 50.6 -9.1 105 105 A K E < S- F 0 102A 109 -3,-2.0 -3,-2.2 -33,-0.0 2,-1.1 -0.819 70.2-121.8-104.3 140.0 -8.9 47.4 -7.3 106 106 A L E + F 0 101A 37 -2,-0.4 -5,-0.2 -5,-0.2 3,-0.1 -0.676 33.2 175.9 -80.0 103.1 -6.4 45.1 -5.6 107 107 A V E - 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