==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 02-JUL-03 1PWZ . COMPND 2 MOLECULE: HALOHYDRIN DEHALOGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AGROBACTERIUM TUMEFACIENS; . AUTHOR R.M.DE JONG,J.J.W.TIESINGA,H.J.ROZEBOOM,K.H.KALK,L.TANG,D.B. . 504 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20871.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 376 74.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 68 13.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 37 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 60 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 176 34.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 2.8 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 2 0 0 0 0 0 7 3 1 1 0 0 0 2 0 0 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 1 4 6 2 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 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 0 2 0 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 S 0 0 82 0, 0.0 25,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 167.5 96.7 28.8 0.1 2 3 A T E -a 26 0A 10 23,-0.2 72,-2.3 67,-0.1 71,-2.2 -0.817 360.0-172.9-101.8 132.3 93.2 27.8 -1.1 3 4 A A E -ab 27 74A 0 23,-2.9 25,-2.5 -2,-0.5 2,-0.4 -0.870 13.0-149.4-120.3 153.7 90.1 28.3 1.0 4 5 A I E -ab 28 75A 0 70,-2.2 72,-2.7 -2,-0.3 2,-0.5 -0.991 10.7-173.8-122.5 125.0 86.5 27.1 0.5 5 6 A V E -ab 29 76A 0 23,-2.0 25,-2.5 -2,-0.4 3,-0.5 -0.978 13.9-152.3-120.3 117.9 83.6 29.2 1.9 6 7 A T S S+ 0 0 4 70,-1.7 25,-0.2 -2,-0.5 72,-0.1 -0.503 73.7 13.0 -88.1 158.6 80.1 27.6 1.5 7 8 A N S > S+ 0 0 26 -2,-0.2 3,-2.1 1,-0.1 6,-0.5 0.873 77.2 177.6 43.4 46.9 76.8 29.5 1.3 8 9 A V T 3 + 0 0 0 22,-2.4 6,-0.2 -3,-0.5 9,-0.1 0.671 68.3 58.9 -54.3 -24.4 78.9 32.6 0.7 9 10 A K T 3 S+ 0 0 65 21,-0.2 -1,-0.3 4,-0.2 2,-0.2 0.664 107.3 51.8 -81.4 -14.6 75.9 34.9 0.2 10 11 A H S X S- 0 0 43 -3,-2.1 3,-2.9 68,-0.1 4,-0.1 -0.712 103.3 -11.8-121.8 169.8 74.5 34.1 3.6 11 12 A F T 3 S- 0 0 9 173,-1.4 4,-0.3 1,-0.3 3,-0.2 -0.193 129.7 -11.7 49.5-111.7 75.3 33.9 7.4 12 13 A G T 3> S+ 0 0 0 1,-0.1 4,-2.5 2,-0.1 -1,-0.3 0.425 107.9 106.8 -99.4 2.8 79.0 34.2 7.8 13 14 A G H <> S+ 0 0 0 -3,-2.9 4,-2.8 -6,-0.5 5,-0.2 0.880 78.8 39.2 -46.1 -60.5 79.8 33.8 4.1 14 15 A M H > S+ 0 0 28 -6,-0.2 4,-2.8 2,-0.2 5,-0.4 0.946 115.7 50.4 -63.1 -49.8 80.8 37.3 3.0 15 16 A G H > S+ 0 0 6 -4,-0.3 4,-1.8 1,-0.2 5,-0.3 0.926 115.6 44.8 -53.8 -44.1 82.8 38.2 6.1 16 17 A S H X S+ 0 0 0 -4,-2.5 4,-1.8 2,-0.2 5,-0.2 0.955 116.6 43.9 -65.6 -50.0 84.7 34.9 5.8 17 18 A A H X S+ 0 0 0 -4,-2.8 4,-2.5 -5,-0.2 5,-0.2 0.966 116.8 44.6 -59.4 -57.5 85.3 35.2 2.1 18 19 A L H X S+ 0 0 59 -4,-2.8 4,-2.9 1,-0.2 5,-0.2 0.913 118.1 41.0 -55.2 -51.9 86.3 38.9 2.0 19 20 A R H X S+ 0 0 76 -4,-1.8 4,-0.8 -5,-0.4 -1,-0.2 0.811 115.8 51.3 -69.8 -29.1 88.6 38.9 5.0 20 21 A L H <>S+ 0 0 0 -4,-1.8 5,-1.7 -5,-0.3 4,-0.4 0.859 113.9 45.8 -73.4 -36.2 90.1 35.5 4.0 21 22 A S H ><5S+ 0 0 18 -4,-2.5 3,-1.4 -5,-0.2 -2,-0.2 0.891 108.1 54.6 -73.5 -40.1 90.7 37.0 0.6 22 23 A E H 3<5S+ 0 0 80 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.762 102.7 60.1 -65.5 -21.0 92.1 40.2 2.0 23 24 A A T 3<5S- 0 0 53 -4,-0.8 -1,-0.3 -5,-0.2 -2,-0.2 0.664 129.9 -94.5 -78.7 -17.8 94.6 38.0 3.9 24 25 A G T < 5S+ 0 0 62 -3,-1.4 -3,-0.2 -4,-0.4 -2,-0.1 0.168 78.0 138.5 126.2 -17.0 95.9 36.6 0.6 25 26 A H < - 0 0 23 -5,-1.7 2,-0.7 -6,-0.1 -1,-0.3 -0.080 56.1-125.0 -61.6 156.2 93.9 33.5 0.1 26 27 A T E -a 2 0A 54 -25,-2.1 -23,-2.9 43,-0.1 2,-0.8 -0.931 34.4-156.7 -98.9 114.5 92.3 32.2 -3.1 27 28 A V E -ac 3 50A 0 -2,-0.7 24,-3.4 22,-0.5 2,-0.4 -0.834 12.1-166.3-106.4 104.5 88.7 31.8 -2.0 28 29 A A E -ac 4 51A 1 -25,-2.5 -23,-2.0 -2,-0.8 2,-0.4 -0.705 20.4-152.0 -81.5 135.9 86.6 29.4 -4.0 29 30 A C E -ac 5 52A 0 22,-2.7 24,-3.9 -2,-0.4 2,-0.3 -0.921 12.5-163.3-119.1 141.7 83.0 30.1 -3.1 30 31 A H + 0 0 9 -25,-2.5 -22,-2.4 -2,-0.4 2,-0.3 -0.800 19.3 150.5-114.8 158.7 79.9 27.9 -3.0 31 32 A D - 0 0 3 24,-0.4 3,-0.5 -2,-0.3 9,-0.0 -0.879 49.8-118.7-179.6 152.4 76.3 28.8 -2.9 32 33 A E S > S+ 0 0 57 -2,-0.3 3,-1.9 1,-0.2 4,-0.2 0.878 111.3 61.9 -70.1 -37.8 72.9 27.4 -4.1 33 34 A S G > S+ 0 0 19 1,-0.3 3,-1.6 2,-0.2 6,-0.4 0.740 88.7 73.5 -61.1 -22.1 72.3 30.4 -6.3 34 35 A F G 3 + 0 0 0 -3,-0.5 -1,-0.3 1,-0.3 -2,-0.2 0.440 68.4 86.6 -73.7 1.1 75.4 29.5 -8.3 35 36 A K G < S+ 0 0 65 -3,-1.9 2,-0.6 1,-0.1 -1,-0.3 0.758 85.1 68.9 -69.9 -19.0 73.6 26.6 -9.9 36 37 A Q S X> S- 0 0 110 -3,-1.6 4,-2.3 -4,-0.2 3,-1.1 -0.884 79.8-147.3-102.9 119.8 72.6 29.3 -12.4 37 38 A K H 3> S+ 0 0 63 -2,-0.6 4,-2.4 1,-0.3 5,-0.3 0.819 98.8 62.5 -52.4 -33.7 75.4 30.7 -14.5 38 39 A D H 3> S+ 0 0 73 2,-0.2 4,-1.2 1,-0.2 -1,-0.3 0.900 109.6 39.3 -59.6 -42.2 73.6 34.1 -14.5 39 40 A E H <> S+ 0 0 80 -3,-1.1 4,-2.6 -6,-0.4 5,-0.2 0.921 113.9 53.1 -73.4 -47.7 74.1 34.3 -10.7 40 41 A L H X S+ 0 0 33 -4,-2.3 4,-2.2 -7,-0.3 -2,-0.2 0.868 113.1 43.9 -57.3 -40.2 77.6 32.8 -10.6 41 42 A E H X S+ 0 0 131 -4,-2.4 4,-2.0 -5,-0.2 -1,-0.2 0.791 111.0 53.2 -78.2 -29.0 78.9 35.3 -13.2 42 43 A A H X S+ 0 0 52 -4,-1.2 4,-1.8 -5,-0.3 -2,-0.2 0.930 113.6 44.1 -69.3 -43.9 77.1 38.3 -11.6 43 44 A F H X S+ 0 0 11 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.934 112.3 52.1 -63.4 -47.7 78.8 37.4 -8.3 44 45 A A H < S+ 0 0 31 -4,-2.2 6,-0.2 -5,-0.2 -1,-0.2 0.880 109.7 51.1 -56.6 -38.7 82.1 36.8 -10.0 45 46 A E H < S+ 0 0 80 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.850 112.4 43.8 -69.3 -36.3 81.8 40.2 -11.6 46 47 A T H < S+ 0 0 93 -4,-1.8 -2,-0.2 1,-0.3 -1,-0.2 0.858 123.1 38.0 -76.5 -35.0 81.1 42.0 -8.3 47 48 A Y >< + 0 0 71 -4,-2.7 3,-1.9 -5,-0.2 -1,-0.3 -0.702 62.2 166.5-120.0 79.2 83.8 40.2 -6.5 48 49 A P T 3 S+ 0 0 96 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.702 78.3 61.7 -64.9 -18.7 86.8 39.7 -8.8 49 50 A Q T 3 S+ 0 0 95 -3,-0.1 -22,-0.5 -23,-0.0 2,-0.3 0.374 97.6 71.6 -89.2 5.4 88.9 38.6 -5.8 50 51 A L E < S-c 27 0A 4 -3,-1.9 -22,-0.2 -6,-0.2 -3,-0.1 -0.903 73.2-141.2-119.3 150.3 86.6 35.7 -5.1 51 52 A K E -c 28 0A 85 -24,-3.4 -22,-2.7 -2,-0.3 2,-0.2 -0.759 18.6-158.8-114.0 86.1 86.3 32.5 -7.1 52 53 A P E -c 29 0A 17 0, 0.0 2,-0.3 0, 0.0 -22,-0.2 -0.452 8.2-159.9 -67.8 127.2 82.6 31.4 -7.3 53 54 A M - 0 0 20 -24,-3.9 -22,-0.3 -2,-0.2 -19,-0.1 -0.744 17.9-148.9-105.3 154.6 82.1 27.7 -8.1 54 55 A S + 0 0 56 -2,-0.3 -1,-0.1 -24,-0.1 7,-0.1 0.664 61.1 115.6 -95.9 -18.7 78.9 26.1 -9.4 55 56 A E - 0 0 60 1,-0.1 -24,-0.4 5,-0.1 -2,-0.1 -0.171 38.3-179.4 -52.1 142.2 79.4 22.8 -7.7 56 57 A Q + 0 0 54 -26,-0.1 -1,-0.1 -21,-0.1 -21,-0.0 0.708 54.0 74.7-115.5 -36.7 76.7 21.9 -5.1 57 58 A E S > S- 0 0 116 1,-0.1 4,-3.0 52,-0.0 5,-0.2 -0.582 79.6-122.1 -86.2 147.4 77.6 18.6 -3.7 58 59 A P H > S+ 0 0 15 0, 0.0 4,-2.6 0, 0.0 5,-0.3 0.912 109.3 42.8 -47.5 -61.0 80.5 18.0 -1.1 59 60 A A H > S+ 0 0 73 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.920 117.3 47.5 -57.4 -46.6 82.6 15.5 -3.1 60 61 A E H > S+ 0 0 49 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.915 113.4 48.8 -61.9 -44.6 82.1 17.4 -6.4 61 62 A L H X S+ 0 0 2 -4,-3.0 4,-2.6 2,-0.2 5,-0.3 0.943 111.0 47.0 -62.5 -52.1 83.0 20.7 -4.8 62 63 A I H X S+ 0 0 5 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.936 115.7 47.3 -56.8 -46.7 86.2 19.6 -3.1 63 64 A E H X S+ 0 0 54 -4,-2.1 4,-1.9 -5,-0.3 -2,-0.2 0.924 111.3 51.1 -60.2 -46.3 87.3 17.9 -6.3 64 65 A A H X S+ 0 0 18 -4,-2.7 4,-2.3 1,-0.2 5,-0.2 0.893 114.3 42.0 -60.6 -42.8 86.5 20.9 -8.4 65 66 A V H X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 6,-0.3 0.819 111.6 56.7 -74.9 -29.5 88.5 23.3 -6.2 66 67 A T H < S+ 0 0 39 -4,-2.2 4,-0.3 -5,-0.3 -2,-0.2 0.851 112.5 42.4 -68.5 -32.8 91.3 20.8 -5.9 67 68 A S H >< S+ 0 0 102 -4,-1.9 3,-0.7 2,-0.2 -2,-0.2 0.962 119.1 40.8 -76.1 -56.4 91.6 20.7 -9.7 68 69 A A H 3< S+ 0 0 60 -4,-2.3 -2,-0.2 1,-0.2 -3,-0.2 0.920 130.9 24.1 -60.3 -48.0 91.3 24.4 -10.4 69 70 A Y T 3< S- 0 0 74 -4,-2.1 2,-1.9 -5,-0.2 -1,-0.2 -0.044 103.5-112.5-115.7 33.8 93.4 25.7 -7.5 70 71 A G S < S- 0 0 53 -3,-0.7 2,-0.3 -4,-0.3 -4,-0.2 -0.133 79.3 -15.2 73.4 -45.1 95.7 22.8 -6.7 71 72 A Q - 0 0 72 -2,-1.9 2,-0.5 -6,-0.3 -2,-0.1 -0.973 63.2-100.4-172.0-178.9 94.3 21.9 -3.2 72 73 A V + 0 0 0 -2,-0.3 -69,-0.2 1,-0.1 3,-0.1 -0.954 34.6 161.3-126.1 110.9 92.2 22.9 -0.3 73 74 A D + 0 0 19 -71,-2.2 52,-2.8 -2,-0.5 2,-0.5 0.823 69.8 38.0 -95.5 -37.9 94.0 24.2 2.8 74 75 A V E -bd 3 125A 2 -72,-2.3 -70,-2.2 50,-0.2 2,-0.5 -0.966 62.2-170.0-122.8 125.7 91.2 25.9 4.6 75 76 A L E -bd 4 126A 0 50,-2.9 52,-3.0 -2,-0.5 2,-0.6 -0.961 1.5-174.4-114.5 122.3 87.6 24.7 4.8 76 77 A V E -bd 5 127A 0 -72,-2.7 -70,-1.7 -2,-0.5 2,-1.6 -0.907 9.0-161.9-116.9 100.0 84.9 27.1 6.2 77 78 A S E - d 0 128A 0 50,-2.7 52,-2.4 -2,-0.6 2,-1.6 -0.645 8.7-175.3 -84.5 86.5 81.6 25.2 6.4 78 79 A N E - d 0 129A 0 -2,-1.6 2,-0.3 50,-0.2 -68,-0.1 -0.661 17.1-168.9 -83.8 85.2 79.3 28.2 6.7 79 80 A D - 0 0 3 -2,-1.6 2,-0.3 50,-0.9 24,-0.1 -0.592 9.3-179.9 -87.5 140.8 76.1 26.1 7.3 80 81 A I + 0 0 22 -2,-0.3 2,-0.3 22,-0.2 -73,-0.0 -0.891 12.8 168.2-135.6 164.7 72.6 27.5 7.2 81 82 A F - 0 0 45 -2,-0.3 18,-0.0 22,-0.1 -2,-0.0 -0.924 31.9-128.9-170.6 145.4 68.9 26.4 7.5 82 83 A A - 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0 0 6 42,-0.5 2,-0.3 -2,-0.3 -50,-0.2 -0.828 47.3-115.3 151.8 171.8 54.8 14.2 32.9 378 126 B H E -l 327 0D 22 -52,-2.1 -50,-2.2 -2,-0.2 2,-0.4 -0.999 15.6-161.4-141.4 141.5 58.5 13.4 32.8 379 127 B I E -lm 328 422D 0 42,-2.5 44,-2.5 -2,-0.3 2,-0.4 -0.984 9.8-179.6-128.4 127.4 60.9 13.0 30.0 380 128 B I E -lm 329 423D 0 -52,-3.4 -50,-2.4 -2,-0.4 2,-0.5 -0.984 10.5-161.6-130.7 131.9 64.3 11.3 30.2 381 129 B F E -lm 330 424D 0 42,-2.1 44,-3.4 -2,-0.4 2,-0.9 -0.915 9.8-152.5-109.7 130.7 67.0 10.7 27.6 382 130 B I E +lm 331 425D 0 -52,-2.5 -50,-1.1 -2,-0.5 44,-0.2 -0.920 40.5 148.1-100.2 108.5 69.7 8.1 28.1 383 131 B T - 0 0 0 42,-2.3 2,-0.3 -2,-0.9 43,-0.2 0.480 42.7 -84.9-107.1-110.3 72.4 9.6 26.0 384 132 B S - 0 0 3 17,-0.2 44,-0.2 42,-0.2 42,-0.1 -0.955 4.5-137.4-170.0 147.5 76.2 9.3 26.5 385 133 B A S >> S+ 0 0 1 42,-2.9 3,-1.1 -2,-0.3 4,-0.6 0.373 82.3 96.9 -90.6 4.1 79.0 10.9 28.4 386 134 B T G >4 S+ 0 0 3 41,-0.3 3,-0.7 1,-0.2 -1,-0.2 0.792 72.7 64.0 -65.1 -27.5 81.4 10.8 25.4 387 135 B P G 34 S+ 0 0 25 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.803 99.6 56.0 -67.6 -20.6 80.6 14.4 24.4 388 136 B F G <4 S+ 0 0 124 -3,-1.1 -2,-0.2 1,-0.3 -3,-0.1 0.729 127.6 13.9 -79.1 -23.7 82.2 15.4 27.7 389 137 B G S << S- 0 0 17 -3,-0.7 -1,-0.3 -4,-0.6 -4,-0.0 -0.564 85.6-155.8-152.0 79.4 85.5 13.6 26.9 390 138 B P - 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