==== 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 27-JUL-04 1WN3 . COMPND 2 MOLECULE: PHENYLACETIC ACID DEGRADATION PROTEIN PAAI; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS HB8; . AUTHOR N.KUNISHIMA,M.SUGAHARA,M.MIYANO,RIKEN STRUCTURAL . 926 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33938.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 761 82.2 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 . 426 46.0 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 . 74 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 88 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 143 15.4 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 4 4 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 . 9 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 2 A R 0 0 199 0, 0.0 844,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 135.8 13.7 39.8 -23.6 2 3 A D > - 0 0 11 1,-0.1 4,-2.0 265,-0.1 5,-0.2 -0.926 360.0-161.6-122.1 104.5 11.5 37.4 -21.7 3 4 A P H > S+ 0 0 17 0, 0.0 4,-2.2 0, 0.0 262,-0.2 0.880 90.0 48.9 -50.5 -47.8 9.8 34.8 -24.0 4 5 A F H > S+ 0 0 1 260,-2.5 4,-1.8 1,-0.2 6,-0.2 0.918 109.3 52.0 -63.7 -43.5 7.1 33.8 -21.6 5 6 A M H 4>S+ 0 0 6 259,-0.3 5,-3.2 1,-0.2 -1,-0.2 0.913 113.5 44.8 -57.9 -42.8 6.1 37.4 -20.8 6 7 A E H ><5S+ 0 0 103 -4,-2.0 3,-0.8 3,-0.2 -1,-0.2 0.835 108.4 56.5 -71.4 -32.2 5.7 38.1 -24.5 7 8 A A H 3<5S+ 0 0 39 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.841 111.1 45.1 -66.3 -32.2 3.8 34.9 -25.1 8 9 A L T 3<5S- 0 0 5 -4,-1.8 17,-0.3 -5,-0.2 -1,-0.3 0.448 117.5-115.7 -89.9 -1.2 1.4 36.1 -22.4 9 10 A G T < 5 + 0 0 36 -3,-0.8 2,-0.3 1,-0.3 -3,-0.2 0.690 62.0 153.9 75.5 18.9 1.3 39.6 -23.9 10 11 A L < - 0 0 9 -5,-3.2 2,-0.4 -6,-0.2 -1,-0.3 -0.601 26.4-158.6 -82.8 141.4 2.8 41.1 -20.8 11 12 A K E -A 23 0A 127 12,-3.4 12,-3.0 -2,-0.3 2,-0.5 -0.967 17.5-128.5-126.0 136.6 4.7 44.4 -21.3 12 13 A V E +A 22 0A 56 -2,-0.4 10,-0.2 10,-0.2 3,-0.1 -0.694 28.6 174.9 -78.8 122.7 7.4 46.0 -19.1 13 14 A L E + 0 0 82 8,-3.2 2,-0.3 -2,-0.5 -1,-0.2 0.833 61.8 5.7 -96.5 -41.1 6.3 49.6 -18.6 14 15 A H E -A 21 0A 95 7,-1.4 7,-2.3 2,-0.0 2,-0.3 -0.999 56.5-170.7-148.3 146.9 8.9 50.8 -16.1 15 16 A L E +A 20 0A 81 -2,-0.3 5,-0.2 5,-0.2 38,-0.0 -0.990 17.8 147.0-138.6 144.0 12.1 49.6 -14.6 16 17 A A E > -A 19 0A 24 3,-2.2 3,-2.8 -2,-0.3 40,-0.1 -0.970 59.1 -49.9-165.9 165.1 14.3 51.1 -11.8 17 18 A P T 3 S- 0 0 91 0, 0.0 68,-0.2 0, 0.0 37,-0.1 -0.210 125.7 -9.8 -48.0 115.4 16.6 50.0 -8.9 18 19 A G T 3 S+ 0 0 3 35,-0.6 67,-1.0 34,-0.2 2,-0.3 0.710 125.0 82.4 67.1 22.1 14.6 47.4 -7.0 19 20 A E E < +AB 16 84A 63 -3,-2.8 -3,-2.2 34,-0.3 2,-0.3 -0.999 43.5 168.5-156.9 155.4 11.3 48.1 -8.8 20 21 A A E -AB 15 83A 2 63,-1.2 63,-2.8 -2,-0.3 2,-0.5 -0.975 19.2-147.9-163.7 150.1 9.3 47.3 -12.0 21 22 A V E -AB 14 82A 23 -7,-2.3 -8,-3.2 -2,-0.3 -7,-1.4 -0.991 17.3-174.8-127.3 122.4 5.8 47.7 -13.4 22 23 A V E -AB 12 81A 0 59,-2.4 59,-3.0 -2,-0.5 2,-0.3 -0.935 5.0-165.2-117.7 140.0 4.5 45.1 -15.8 23 24 A A E +AB 11 80A 18 -12,-3.0 -12,-3.4 -2,-0.4 2,-0.3 -0.910 16.5 146.6-126.5 154.5 1.1 45.5 -17.7 24 25 A G E - B 0 79A 15 55,-2.4 55,-2.8 -2,-0.3 2,-0.4 -0.941 34.6-117.3-164.8-177.3 -1.1 43.1 -19.6 25 26 A E E - B 0 78A 100 -17,-0.3 2,-0.5 -2,-0.3 53,-0.2 -1.000 30.3-113.0-139.5 136.6 -4.7 42.2 -20.5 26 27 A V - 0 0 1 51,-2.4 50,-3.3 -2,-0.4 51,-0.2 -0.575 43.2-169.7 -70.4 118.2 -6.6 39.0 -19.7 27 28 A R > - 0 0 86 -2,-0.5 3,-1.7 48,-0.2 4,-0.2 -0.524 38.6 -97.8-105.0 174.0 -7.2 37.3 -23.0 28 29 A A G > S+ 0 0 72 1,-0.3 3,-0.9 -2,-0.2 209,-0.1 0.805 122.8 56.7 -60.4 -30.5 -9.4 34.4 -24.1 29 30 A D G 3 S+ 0 0 56 1,-0.2 -1,-0.3 207,-0.1 211,-0.2 0.424 98.5 61.2 -84.1 3.4 -6.3 32.1 -23.9 30 31 A H G < S+ 0 0 0 -3,-1.7 8,-3.0 210,-0.1 11,-0.3 0.338 85.8 107.1-106.7 1.9 -5.7 33.0 -20.2 31 32 A L B < -L 37 0B 25 -3,-0.9 206,-2.4 6,-0.2 207,-0.3 -0.389 58.5-140.4 -86.8 160.4 -9.0 31.7 -18.9 32 33 A N > - 0 0 25 4,-2.0 3,-1.7 204,-0.2 -1,-0.1 -0.395 47.0 -82.9-101.3-176.5 -9.9 28.7 -16.9 33 34 A L T 3 S+ 0 0 121 1,-0.3 -2,-0.0 -2,-0.2 5,-0.0 0.662 127.6 60.7 -64.4 -16.2 -13.1 26.5 -17.5 34 35 A H T 3 S- 0 0 120 2,-0.2 -1,-0.3 3,-0.0 3,-0.1 0.462 116.1-109.5 -92.2 -1.9 -15.1 29.0 -15.5 35 36 A G S < S+ 0 0 39 -3,-1.7 40,-0.5 1,-0.3 2,-0.3 0.624 82.0 112.4 85.4 12.0 -14.4 32.0 -17.8 36 37 A T S S- 0 0 45 38,-0.1 -4,-2.0 1,-0.1 -1,-0.3 -0.837 80.8 -74.1-118.1 158.4 -12.2 33.8 -15.3 37 38 A A B -L 31 0B 9 36,-3.4 -6,-0.2 -2,-0.3 36,-0.2 -0.204 54.9-114.6 -50.2 125.4 -8.4 34.6 -15.4 38 39 A H >> - 0 0 5 -8,-3.0 4,-1.6 1,-0.1 3,-1.1 -0.364 17.8-124.6 -62.9 141.1 -6.5 31.5 -14.6 39 40 A G H 3> S+ 0 0 15 1,-0.3 4,-1.7 2,-0.2 -1,-0.1 0.808 112.2 59.6 -58.1 -28.8 -4.6 31.7 -11.3 40 41 A G H 3> S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -1,-0.3 0.796 101.0 53.6 -70.7 -28.8 -1.5 30.9 -13.3 41 42 A F H <> S+ 0 0 0 -3,-1.1 4,-2.0 -11,-0.3 -2,-0.2 0.939 109.9 45.5 -71.5 -47.3 -1.9 34.0 -15.5 42 43 A L H X S+ 0 0 6 -4,-1.6 4,-2.0 1,-0.2 -2,-0.2 0.867 114.6 49.6 -63.9 -35.4 -2.1 36.4 -12.6 43 44 A Y H X S+ 0 0 0 -4,-1.7 4,-3.7 -5,-0.2 5,-0.3 0.936 108.2 52.5 -68.3 -46.0 0.9 34.7 -10.9 44 45 A A H X S+ 0 0 0 -4,-2.1 4,-2.0 229,-0.2 -2,-0.2 0.888 109.4 50.9 -55.9 -42.3 3.0 34.9 -14.1 45 46 A L H X S+ 0 0 0 -4,-2.0 4,-1.5 2,-0.2 -1,-0.2 0.961 116.1 38.9 -60.8 -53.0 2.2 38.6 -14.3 46 47 A A H X S+ 0 0 0 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.889 114.8 54.1 -65.6 -40.1 3.3 39.4 -10.7 47 48 A D H X S+ 0 0 6 -4,-3.7 4,-2.5 1,-0.2 -1,-0.2 0.840 105.4 55.3 -63.3 -33.2 6.2 36.9 -10.9 48 49 A S H X S+ 0 0 0 -4,-2.0 4,-2.2 -5,-0.3 -1,-0.2 0.906 108.6 45.6 -66.9 -42.5 7.4 38.7 -14.0 49 50 A A H X S+ 0 0 0 -4,-1.5 4,-3.0 2,-0.2 5,-0.2 0.914 113.4 52.0 -64.6 -42.3 7.5 42.1 -12.2 50 51 A F H X S+ 0 0 1 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.908 109.9 47.9 -58.7 -47.6 9.2 40.4 -9.3 51 52 A A H X S+ 0 0 21 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.910 114.8 45.5 -62.4 -45.0 11.9 38.8 -11.5 52 53 A L H < S+ 0 0 24 -4,-2.2 4,-0.5 2,-0.2 -2,-0.2 0.939 113.1 48.9 -65.6 -48.1 12.6 42.1 -13.3 53 54 A A H >< S+ 0 0 0 -4,-3.0 3,-1.0 1,-0.2 -35,-0.6 0.908 112.8 47.8 -59.7 -43.3 12.7 44.2 -10.1 54 55 A S H >< S+ 0 0 2 -4,-2.3 3,-1.3 1,-0.2 -1,-0.2 0.849 106.2 56.8 -68.7 -34.6 15.1 41.8 -8.3 55 56 A N G >< S+ 0 0 34 -4,-1.8 3,-1.0 1,-0.3 -1,-0.2 0.506 84.8 79.4 -77.8 -1.3 17.5 41.5 -11.2 56 57 A T G < S+ 0 0 48 -3,-1.0 -1,-0.3 -4,-0.5 -2,-0.2 0.645 95.7 51.2 -75.1 -12.8 18.1 45.2 -11.3 57 58 A R G < S- 0 0 77 -3,-1.3 -1,-0.2 1,-0.5 -2,-0.2 0.356 131.0 -79.5-101.5 1.9 20.4 44.4 -8.4 58 59 A G S < S- 0 0 4 -3,-1.0 -1,-0.5 2,-0.1 533,-0.1 -0.614 81.2 -18.1 122.6 175.9 22.3 41.7 -10.2 59 60 A P + 0 0 21 0, 0.0 57,-0.8 0, 0.0 2,-0.3 -0.271 68.8 163.6 -57.4 130.2 21.5 38.0 -11.0 60 61 A A E -C 115 0A 4 55,-0.2 2,-0.4 -9,-0.1 55,-0.2 -0.995 22.8-154.3-150.5 143.5 18.8 36.5 -8.8 61 62 A V E -C 114 0A 60 53,-2.2 53,-2.5 -2,-0.3 241,-0.0 -0.946 32.8 -98.0-122.9 143.5 16.6 33.5 -8.9 62 63 A A E +C 113 0A 27 -2,-0.4 51,-0.2 51,-0.2 3,-0.1 -0.287 42.1 166.8 -58.2 133.7 13.2 32.9 -7.4 63 64 A L E + 0 0 16 49,-2.4 239,-2.2 1,-0.3 2,-0.4 0.738 64.9 0.0-111.0 -66.2 13.3 31.0 -4.1 64 65 A S E -CD 112 301A 2 48,-1.4 48,-2.4 237,-0.2 2,-0.4 -0.992 64.2-179.6-135.2 129.6 9.9 31.3 -2.4 65 66 A C E -CD 111 300A 0 235,-2.2 235,-2.3 -2,-0.4 2,-0.4 -0.973 9.6-160.7-130.2 142.4 6.8 33.1 -3.6 66 67 A R E -CD 110 299A 0 44,-3.5 44,-2.4 -2,-0.4 2,-0.5 -0.963 3.5-166.1-120.7 139.0 3.3 33.6 -2.2 67 68 A M E -CD 109 298A 0 231,-2.9 231,-2.0 -2,-0.4 2,-0.6 -0.973 0.9-168.1-125.3 123.1 0.2 34.6 -4.1 68 69 A D E -CD 108 297A 1 40,-2.8 40,-2.2 -2,-0.5 2,-0.4 -0.933 12.5-151.1-112.4 115.9 -3.0 35.7 -2.4 69 70 A Y E +C 107 0A 28 227,-2.3 38,-0.2 -2,-0.6 37,-0.1 -0.718 27.7 157.8 -89.2 130.9 -6.1 35.9 -4.7 70 71 A F + 0 0 25 36,-2.5 37,-0.2 -2,-0.4 -1,-0.1 0.697 61.5 29.3-118.9 -38.9 -8.8 38.5 -3.9 71 72 A R - 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E 0 94A 12 7,-1.5 7,-2.2 2,-0.0 2,-0.5 -0.965 57.3-171.3-153.2 135.4 14.2 44.0 1.9 88 89 A L E + E 0 93A 72 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.960 17.0 168.8-130.9 112.5 17.6 43.8 0.2 89 90 A S - 0 0 38 3,-3.0 -2,-0.0 -2,-0.5 98,-0.0 -0.662 48.8-103.0-115.0 173.9 20.3 41.6 1.7 90 91 A R S S+ 0 0 211 -2,-0.2 3,-0.1 1,-0.2 -1,-0.1 0.850 120.6 19.8 -66.5 -32.6 23.7 40.4 0.5 91 92 A R S S+ 0 0 97 1,-0.2 24,-2.6 23,-0.1 2,-0.3 0.590 129.4 24.9-114.8 -11.8 22.3 37.0 -0.3 92 93 A T E - F 0 114A 14 22,-0.2 -3,-3.0 95,-0.1 2,-0.3 -0.956 53.6-166.9-147.9 166.3 18.6 37.4 -0.6 93 94 A A E -EF 88 113A 0 20,-1.3 20,-3.0 -2,-0.3 2,-0.4 -0.986 9.8-148.3-154.5 148.6 15.9 40.0 -1.3 94 95 A T E -EF 87 112A 3 -7,-2.2 -8,-2.6 -2,-0.3 -7,-1.5 -0.965 12.3-170.0-126.3 139.6 12.1 40.2 -0.9 95 96 A Y E -EF 85 111A 1 16,-3.2 16,-2.7 -2,-0.4 2,-0.5 -0.962 15.9-145.8-131.0 145.8 9.5 42.0 -3.0 96 97 A R E -EF 84 110A 43 -12,-2.7 -12,-2.9 -2,-0.4 2,-0.5 -0.914 18.7-168.5-105.7 132.2 5.9 42.8 -2.7 97 98 A V E -EF 83 109A 0 12,-3.1 12,-3.1 -2,-0.5 2,-0.5 -0.977 5.8-157.6-126.5 121.2 3.9 42.9 -5.9 98 99 A E E -EF 82 108A 72 -16,-1.8 -16,-2.1 -2,-0.5 2,-0.6 -0.829 5.7-152.0 -99.0 132.0 0.4 44.2 -6.2 99 100 A V E -EF 81 107A 0 8,-2.7 7,-2.1 -2,-0.5 8,-1.5 -0.926 25.5-179.0-103.3 116.8 -1.8 43.1 -9.0 100 101 A V E -EF 80 105A 42 -20,-2.9 -20,-2.4 -2,-0.6 2,-0.4 -0.925 19.6-177.8-124.5 144.9 -4.3 45.8 -9.8 101 102 A S E > S- F 0 104A 11 3,-2.2 3,-2.5 -2,-0.4 -22,-0.1 -0.974 77.1 -18.6-141.8 123.1 -7.1 46.3 -12.2 102 103 A E T 3 S- 0 0 141 -2,-0.4 3,-0.1 1,-0.3 -23,-0.1 0.873 128.6 -49.8 46.4 48.6 -9.2 49.5 -12.5 103 104 A G T 3 S+ 0 0 72 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.441 113.9 119.8 75.4 -0.3 -8.0 50.6 -9.1 104 105 A K E < - 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