==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 16-JUN-10 3NIW . COMPND 2 MOLECULE: HALOACID DEHALOGENASE-LIKE HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON; . AUTHOR J.B.BONANNO,U.RAMAGOPAL,R.TORO,M.RUTTER,K.T.BAIN,B.WU,J.M.SA . 266 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11669.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 200 75.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 27 10.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 32 12.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.8 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 . 33 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 75 28.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 3.8 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 1 0 2 0 0 1 2 1 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 1 4 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 . 0 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 1 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 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 K 0 0 179 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -68.1 -8.7 -1.3 -32.4 2 3 A Y + 0 0 34 1,-0.1 211,-0.2 211,-0.0 210,-0.1 -0.672 360.0 170.5 -83.3 137.3 -9.4 -4.5 -30.3 3 4 A K + 0 0 109 209,-2.7 34,-2.3 -2,-0.3 2,-0.4 0.474 59.0 44.9-120.7 -9.8 -6.4 -6.8 -29.7 4 5 A L E -ab 37 213A 0 208,-1.4 210,-2.3 32,-0.2 2,-0.4 -1.000 54.6-162.6-144.7 136.2 -7.6 -9.4 -27.2 5 6 A I E -ab 38 214A 0 32,-2.3 34,-2.5 -2,-0.4 2,-0.5 -0.992 9.8-163.8-119.7 126.5 -10.8 -11.6 -26.8 6 7 A V E -ab 39 215A 1 208,-2.8 210,-3.0 -2,-0.4 2,-0.4 -0.966 11.5-173.7-111.7 127.9 -11.5 -13.1 -23.4 7 8 A L E -ab 40 216A 0 32,-2.7 34,-2.7 -2,-0.5 210,-0.2 -0.977 20.5-142.8-124.0 133.2 -14.0 -16.0 -23.3 8 9 A D > - 0 0 10 208,-1.9 5,-1.3 -2,-0.4 34,-0.2 -0.469 20.3-143.1 -70.6 162.8 -15.6 -17.9 -20.5 9 10 A L I >>>S+ 0 0 0 32,-0.3 3,-2.1 3,-0.2 5,-2.0 0.895 73.5 58.3 -95.2 -76.0 -16.1 -21.6 -21.4 10 11 A D I 345S+ 0 0 35 1,-0.3 208,-0.2 2,-0.2 -1,-0.1 -0.363 123.2 6.5 -66.9 129.1 -19.3 -23.1 -20.0 11 12 A G I 345S+ 0 0 11 3,-0.3 242,-0.3 4,-0.3 -1,-0.3 0.384 136.6 48.0 81.4 0.9 -22.4 -21.2 -21.3 12 13 A T I <45S+ 0 0 0 -3,-2.1 246,-0.4 3,-0.1 -3,-0.2 0.528 119.1 17.7-133.4 -83.2 -20.3 -19.1 -23.6 13 14 A L I < - 0 0 29 4,-2.3 3,-2.0 -2,-0.2 -4,-0.3 -0.083 46.4 -74.5 -87.2-169.5 -22.8 -25.3 -26.5 16 17 A S T 3 S+ 0 0 84 1,-0.3 238,-0.1 2,-0.1 -2,-0.0 0.739 134.0 53.1 -65.5 -24.5 -25.3 -27.3 -24.5 17 18 A K T 3 S- 0 0 152 2,-0.1 -1,-0.3 0, 0.0 3,-0.1 0.218 118.9-111.6 -92.3 15.2 -23.4 -30.5 -25.1 18 19 A K S < S+ 0 0 84 -3,-2.0 2,-0.3 1,-0.2 -2,-0.1 0.762 77.6 127.6 61.6 29.6 -20.2 -28.9 -23.7 19 20 A E - 0 0 104 -6,-0.0 -4,-2.3 33,-0.0 2,-0.7 -0.789 65.9-118.4-111.5 152.4 -18.6 -28.9 -27.2 20 21 A I - 0 0 11 -2,-0.3 -6,-0.1 -6,-0.2 -7,-0.1 -0.858 37.3-128.4 -87.3 120.2 -17.0 -26.1 -29.3 21 22 A S > - 0 0 20 -2,-0.7 4,-2.5 -8,-0.5 5,-0.2 -0.254 16.8-116.3 -60.9 154.6 -19.1 -25.8 -32.4 22 23 A S H > S+ 0 0 76 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.864 115.9 55.2 -64.8 -31.5 -17.2 -25.9 -35.7 23 24 A R H > S+ 0 0 78 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.933 109.7 45.5 -66.4 -41.9 -18.3 -22.3 -36.5 24 25 A N H > S+ 0 0 1 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.929 114.3 50.1 -64.6 -45.2 -16.9 -21.0 -33.2 25 26 A R H X S+ 0 0 74 -4,-2.5 4,-2.5 1,-0.2 5,-0.2 0.940 113.7 42.9 -58.4 -49.7 -13.7 -23.0 -33.7 26 27 A E H X S+ 0 0 74 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.901 113.5 51.4 -68.7 -38.2 -13.1 -21.7 -37.2 27 28 A T H X S+ 0 0 12 -4,-2.4 4,-2.3 -5,-0.2 -1,-0.2 0.906 112.8 46.0 -63.2 -42.0 -14.0 -18.1 -36.4 28 29 A L H X S+ 0 0 0 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.889 112.2 50.0 -71.8 -37.9 -11.6 -18.1 -33.4 29 30 A I H X S+ 0 0 13 -4,-2.5 4,-2.6 -5,-0.2 3,-0.2 0.972 112.8 47.9 -61.8 -48.3 -8.8 -19.7 -35.4 30 31 A R H X S+ 0 0 155 -4,-2.6 4,-1.7 1,-0.2 -2,-0.2 0.905 109.1 52.1 -59.9 -42.7 -9.2 -17.2 -38.2 31 32 A I H <>S+ 0 0 10 -4,-2.3 5,-2.0 1,-0.2 -1,-0.2 0.869 110.9 47.9 -66.6 -32.1 -9.3 -14.2 -35.8 32 33 A Q H ><5S+ 0 0 3 -4,-1.8 3,-2.2 -3,-0.2 -1,-0.2 0.878 106.7 57.1 -68.8 -40.0 -6.0 -15.4 -34.2 33 34 A E H 3<5S+ 0 0 112 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.836 102.1 57.0 -59.2 -31.8 -4.6 -15.8 -37.7 34 35 A Q T 3<5S- 0 0 146 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.424 130.1 -98.4 -75.6 -0.6 -5.5 -12.1 -38.1 35 36 A G T < 5S+ 0 0 60 -3,-2.2 2,-0.4 1,-0.3 -3,-0.2 0.485 80.0 134.1 98.0 5.7 -3.3 -11.3 -35.0 36 37 A I < - 0 0 18 -5,-2.0 -1,-0.3 -32,-0.0 2,-0.3 -0.727 48.7-136.9 -87.5 136.4 -6.0 -11.1 -32.3 37 38 A R E -a 4 0A 67 -34,-2.3 -32,-2.3 -2,-0.4 2,-0.3 -0.714 13.3-142.4-101.7 144.6 -5.0 -13.0 -29.1 38 39 A L E -a 5 0A 0 -2,-0.3 26,-2.3 23,-0.2 2,-0.4 -0.823 10.9-166.6-110.0 147.7 -7.3 -15.2 -27.2 39 40 A V E -ac 6 64A 0 -34,-2.5 -32,-2.7 -2,-0.3 2,-0.6 -1.000 8.6-155.8-128.3 129.6 -7.8 -15.8 -23.5 40 41 A L E -ac 7 65A 0 24,-2.4 26,-3.4 -2,-0.4 2,-0.5 -0.947 17.8-175.9 -99.4 120.0 -9.8 -18.6 -22.0 41 42 A A E + c 0 66A 0 -34,-2.7 -32,-0.3 -2,-0.6 2,-0.3 -0.977 18.4 139.8-124.7 118.9 -11.0 -17.6 -18.5 42 43 A S - 0 0 2 24,-2.2 27,-2.8 -2,-0.5 28,-0.5 -0.981 61.7-114.8-157.0 156.5 -12.8 -20.2 -16.4 43 44 A G S S+ 0 0 13 25,-0.3 24,-0.1 -2,-0.3 -1,-0.1 0.684 84.1 109.4 -68.0 -19.0 -13.3 -21.6 -12.9 44 45 A R S S- 0 0 17 24,-0.1 24,-2.6 1,-0.1 25,-0.2 -0.162 80.3-102.1 -57.9 150.5 -12.0 -24.9 -14.3 45 46 A P >> - 0 0 1 0, 0.0 3,-1.8 0, 0.0 4,-0.7 -0.315 44.5 -96.6 -62.0 157.6 -8.5 -26.2 -13.4 46 47 A T H >> S+ 0 0 11 1,-0.3 4,-2.1 2,-0.2 3,-1.8 0.868 123.2 51.3 -43.7 -49.7 -5.9 -25.7 -16.0 47 48 A Y H 34 S+ 0 0 97 64,-0.4 -1,-0.3 1,-0.3 65,-0.1 0.600 101.6 61.2 -77.8 -7.8 -6.2 -29.2 -17.6 48 49 A G H <4 S+ 0 0 1 -3,-1.8 -1,-0.3 2,-0.1 4,-0.2 0.618 112.9 38.4 -80.3 -15.0 -9.9 -28.8 -17.9 49 50 A I H XX S+ 0 0 0 -3,-1.8 4,-2.2 -4,-0.7 3,-0.8 0.752 97.4 79.9-101.5 -34.0 -9.2 -25.9 -20.2 50 51 A V H 3X S+ 0 0 11 -4,-2.1 4,-2.1 1,-0.2 5,-0.2 0.795 88.8 53.9 -45.7 -43.2 -6.2 -27.3 -22.1 51 52 A P H 3> S+ 0 0 52 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.902 111.6 45.1 -64.8 -38.2 -8.2 -29.5 -24.5 52 53 A L H <> S+ 0 0 10 -3,-0.8 4,-1.8 2,-0.2 -2,-0.2 0.919 112.0 52.3 -68.4 -40.6 -10.3 -26.5 -25.7 53 54 A A H <>S+ 0 0 0 -4,-2.2 5,-2.4 2,-0.2 6,-0.5 0.823 110.9 48.4 -61.5 -35.6 -7.1 -24.3 -25.9 54 55 A N H ><5S+ 0 0 75 -4,-2.1 3,-1.6 -5,-0.2 -1,-0.2 0.897 107.7 53.9 -69.7 -44.1 -5.5 -27.0 -28.1 55 56 A E H 3<5S+ 0 0 86 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.845 110.6 47.9 -58.8 -35.4 -8.6 -27.3 -30.3 56 57 A L T 3<5S- 0 0 0 -4,-1.8 -1,-0.3 -5,-0.1 -2,-0.2 0.329 109.2-125.7 -86.8 5.7 -8.3 -23.5 -30.8 57 58 A R T X 5 + 0 0 75 -3,-1.6 3,-2.5 -5,-0.1 4,-0.5 0.743 58.0 150.4 56.5 26.9 -4.6 -23.7 -31.6 58 59 A X G > X + 0 0 0 -5,-2.4 5,-2.2 1,-0.3 3,-1.1 0.781 61.7 69.6 -63.8 -25.8 -3.9 -21.1 -28.9 59 60 A N G 3 5S+ 0 0 57 -6,-0.5 -1,-0.3 1,-0.2 3,-0.1 0.615 101.4 48.4 -62.6 -13.0 -0.5 -22.7 -28.4 60 61 A E G < 5S+ 0 0 93 -3,-2.5 -1,-0.2 1,-0.1 -2,-0.2 0.554 114.1 43.4-100.7 -11.7 0.4 -21.3 -31.8 61 62 A F T < 5S- 0 0 48 -3,-1.1 -23,-0.2 -4,-0.5 -2,-0.2 0.037 112.5 -99.6-129.2 28.2 -0.9 -17.7 -31.3 62 63 A G T 5 + 0 0 7 -4,-0.3 -3,-0.2 1,-0.2 2,-0.1 0.859 61.9 171.9 63.8 35.2 0.3 -16.7 -27.8 63 64 A G < - 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