==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 18-FEB-13 3ZNU . COMPND 2 MOLECULE: 5-CHLOROMUCONOLACTONE DEHALOGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RHODOCOCCUS OPACUS; . AUTHOR C.ROTH,J.A.D.GROENING,S.R.KASCHABEK,M.SCHLOEMANN,N.STRAETER . 932 10 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42726.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 670 71.9 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 . 271 29.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.6 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 . 49 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 75 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 257 27.6 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 0 0 0 0 5 5 0 0 0 0 0 0 0 0 0 2 8 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 . 0 4 6 4 6 1 9 10 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 0 0 0 5 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 1 A M 0 0 49 0, 0.0 57,-2.0 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 133.0 34.8 70.0 2.4 2 2 A L E -AB 57 84A 19 82,-0.6 82,-2.6 55,-0.2 2,-0.4 -0.784 360.0-173.2-100.6 141.8 34.7 67.0 4.9 3 3 A Y E -AB 56 83A 0 53,-2.2 53,-2.3 -2,-0.4 2,-0.5 -0.997 19.9-141.2-132.9 133.3 37.3 66.2 7.4 4 4 A L E -AB 55 82A 8 78,-3.0 78,-2.6 -2,-0.4 2,-0.4 -0.800 28.7-172.1 -88.1 128.5 37.6 63.2 9.7 5 5 A V E -AB 54 81A 0 49,-2.9 49,-2.8 -2,-0.5 2,-0.4 -0.986 14.3-163.0-130.6 125.6 38.8 64.4 13.1 6 6 A R E -AB 53 80A 68 74,-2.1 74,-2.2 -2,-0.4 2,-0.4 -0.917 12.3-174.4-102.3 135.3 40.0 62.4 16.1 7 7 A M E -AB 52 79A 0 45,-2.5 45,-2.4 -2,-0.4 2,-0.4 -0.998 9.5-168.7-130.2 132.5 40.1 64.1 19.5 8 8 A T E -AB 51 78A 52 70,-2.1 70,-2.2 -2,-0.4 2,-0.5 -0.975 17.9-141.2-118.7 138.6 41.4 62.6 22.7 9 9 A V E + B 0 77A 10 41,-3.1 2,-0.4 -2,-0.4 68,-0.2 -0.867 21.7 175.8-105.5 125.1 40.7 64.5 25.9 10 10 A N - 0 0 113 66,-2.7 3,-0.1 -2,-0.5 -2,-0.0 -0.771 16.3-165.9-125.8 85.5 43.3 64.9 28.8 11 11 A L - 0 0 33 -2,-0.4 62,-0.0 1,-0.1 9,-0.0 -0.430 34.6 -93.5 -70.6 143.4 41.8 67.2 31.4 12 12 A P > - 0 0 22 0, 0.0 3,-1.4 0, 0.0 -1,-0.1 -0.303 26.7-133.5 -55.8 137.8 44.1 68.5 34.1 13 13 A R T 3 S+ 0 0 138 1,-0.3 -2,-0.1 -3,-0.1 0, 0.0 0.800 101.2 61.9 -64.2 -25.6 44.1 66.4 37.2 14 14 A N T 3 + 0 0 112 2,-0.0 -1,-0.3 0, 0.0 2,-0.2 0.416 69.8 119.3 -88.4 4.7 43.8 69.5 39.4 15 15 A L < - 0 0 26 -3,-1.4 -4,-0.0 4,-0.1 0, 0.0 -0.513 61.7-132.9 -64.9 132.2 40.5 70.7 38.1 16 16 A D > - 0 0 75 -2,-0.2 4,-2.8 1,-0.1 5,-0.2 -0.387 28.9 -96.5 -82.7 166.2 38.0 70.8 41.0 17 17 A P H > S+ 0 0 104 0, 0.0 4,-2.5 0, 0.0 5,-0.1 0.859 124.1 46.3 -54.0 -41.8 34.6 69.3 40.6 18 18 A R H > S+ 0 0 136 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.881 112.3 50.8 -70.1 -37.4 32.9 72.7 39.8 19 19 A E H > S+ 0 0 73 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.918 113.4 46.3 -60.9 -44.3 35.6 73.7 37.3 20 20 A E H X S+ 0 0 67 -4,-2.8 4,-2.6 2,-0.2 5,-0.2 0.929 112.0 50.2 -64.6 -44.9 35.2 70.3 35.6 21 21 A E H X S+ 0 0 114 -4,-2.5 4,-2.2 -5,-0.2 -2,-0.2 0.930 113.4 45.5 -59.9 -47.1 31.4 70.6 35.6 22 22 A R H X S+ 0 0 132 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.891 112.4 50.1 -66.4 -40.8 31.5 74.0 34.0 23 23 A L H X S+ 0 0 35 -4,-2.3 4,-2.5 -5,-0.2 -2,-0.2 0.927 112.3 47.5 -63.5 -45.3 34.1 73.2 31.4 24 24 A K H X S+ 0 0 70 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.902 112.2 50.4 -61.7 -39.8 32.2 70.1 30.3 25 25 A A H X S+ 0 0 60 -4,-2.2 4,-2.2 -5,-0.2 -1,-0.2 0.913 111.0 48.2 -65.1 -43.0 29.0 72.1 30.2 26 26 A S H X S+ 0 0 63 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.877 111.6 50.1 -64.3 -42.5 30.6 74.8 28.0 27 27 A E H X S+ 0 0 16 -4,-2.5 4,-2.8 2,-0.2 5,-0.2 0.926 110.8 49.5 -61.3 -45.9 32.1 72.2 25.7 28 28 A K H X S+ 0 0 119 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.890 111.3 48.9 -61.9 -41.1 28.7 70.5 25.3 29 29 A A H X S+ 0 0 55 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.867 111.3 49.9 -68.0 -37.4 27.0 73.8 24.5 30 30 A R H X S+ 0 0 77 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.937 111.3 48.0 -67.7 -44.5 29.7 74.7 22.0 31 31 A S H X S+ 0 0 4 -4,-2.8 4,-2.0 1,-0.2 -2,-0.2 0.854 107.8 57.2 -65.8 -31.1 29.4 71.4 20.2 32 32 A R H X S+ 0 0 128 -4,-1.9 4,-2.6 -5,-0.2 -1,-0.2 0.953 108.1 46.1 -59.3 -51.9 25.5 71.7 20.2 33 33 A T H X S+ 0 0 60 -4,-1.8 4,-2.1 1,-0.2 -2,-0.2 0.922 112.5 50.1 -57.8 -46.6 25.8 75.0 18.3 34 34 A L H <>S+ 0 0 5 -4,-2.1 6,-2.2 1,-0.2 5,-0.8 0.811 112.8 46.6 -65.1 -34.4 28.3 73.7 15.8 35 35 A Q H ><5S+ 0 0 16 -4,-2.0 3,-0.8 4,-0.2 -1,-0.2 0.903 111.7 50.9 -71.3 -40.9 26.1 70.6 15.1 36 36 A E H 3<5S+ 0 0 98 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.816 111.3 48.3 -64.1 -34.9 22.9 72.7 14.8 37 37 A Q T 3<5S- 0 0 141 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.524 115.8-117.9 -89.2 -3.6 24.7 75.0 12.3 38 38 A G T < 5S+ 0 0 35 -3,-0.8 19,-0.2 -4,-0.4 -3,-0.2 0.257 86.8 107.2 94.9 -8.9 26.0 72.0 10.3 39 39 A Q S - D 0 369A 5 5,-1.3 3,-2.4 -2,-0.4 5,-0.2 -0.714 42.0-114.6 -75.5 108.7 35.5 56.5 21.0 47 47 A T T 3 S+ 0 0 6 321,-1.0 884,-0.1 -2,-0.8 3,-0.1 -0.209 93.1 5.7 -57.7 128.4 34.4 53.4 23.0 48 48 A G T 3 S+ 0 0 0 1,-0.2 2,-0.3 863,-0.1 -1,-0.3 0.466 117.5 85.0 80.5 3.9 36.3 53.0 26.2 49 49 A K S < S- 0 0 77 -3,-2.4 2,-1.6 2,-0.1 -3,-0.2 -0.954 84.0-112.6-138.7 152.7 38.2 56.3 25.9 50 50 A Y S S+ 0 0 47 -2,-0.3 -41,-3.1 -41,-0.2 2,-0.3 -0.680 85.6 74.9 -84.7 86.9 37.6 60.0 26.6 51 51 A G E -A 8 0A 1 -2,-1.6 -5,-1.3 -43,-0.2 2,-0.3 -0.971 62.6-127.9-173.1-176.1 37.5 61.1 23.1 52 52 A N E -AC 7 45A 8 -45,-2.4 -45,-2.5 -2,-0.3 2,-0.4 -0.978 9.4-138.8-151.7 158.1 35.6 61.3 19.9 53 53 A I E +AC 6 44A 1 -9,-1.9 -9,-2.7 -2,-0.3 2,-0.3 -0.992 37.6 177.0-114.9 128.9 35.6 60.7 16.1 54 54 A S E -AC 5 43A 0 -49,-2.8 -49,-2.9 -2,-0.4 2,-0.5 -0.926 29.5-145.7-131.5 156.4 34.0 63.5 14.2 55 55 A V E -AC 4 42A 0 -13,-2.1 -14,-1.8 -2,-0.3 -13,-1.8 -0.994 20.9-164.3-120.7 121.6 33.2 64.6 10.7 56 56 A F E -AC 3 40A 0 -53,-2.3 -53,-2.2 -2,-0.5 2,-0.4 -0.816 7.5-159.5-103.0 148.8 33.3 68.3 10.1 57 57 A D E +A 2 0A 54 -18,-2.5 2,-0.3 -2,-0.3 -55,-0.2 -0.930 32.5 143.1-131.0 101.0 31.9 70.0 7.0 58 58 A V - 0 0 2 -57,-2.0 3,-0.1 -2,-0.4 -2,-0.0 -0.823 55.2-118.0-136.4 171.9 33.3 73.5 6.4 59 59 A N S S+ 0 0 128 -2,-0.3 2,-0.3 1,-0.1 3,-0.1 0.486 89.6 12.7 -96.7 -3.4 34.4 75.7 3.5 60 60 A S S > S- 0 0 37 -59,-0.1 4,-1.7 1,-0.1 -1,-0.1 -0.984 70.4-111.9-163.3 159.2 38.1 76.1 4.3 61 61 A H H > S+ 0 0 1 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.894 118.9 56.1 -57.5 -43.9 41.0 74.7 6.4 62 62 A D H > S+ 0 0 52 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.876 102.3 53.7 -59.7 -37.6 41.0 78.0 8.3 63 63 A E H > S+ 0 0 52 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.917 111.9 45.7 -60.0 -46.2 37.3 77.7 9.2 64 64 A L H X S+ 0 0 0 -4,-1.7 4,-2.8 2,-0.2 5,-0.2 0.943 111.4 52.8 -62.3 -44.0 38.0 74.2 10.7 65 65 A H H X S+ 0 0 13 -4,-2.8 4,-2.9 1,-0.2 5,-0.2 0.937 110.2 46.6 -59.4 -46.6 41.1 75.5 12.5 66 66 A E H X S+ 0 0 135 -4,-2.7 4,-1.5 1,-0.2 -1,-0.2 0.878 111.8 52.0 -63.9 -36.0 39.2 78.4 14.1 67 67 A I H < S+ 0 0 12 -4,-1.9 4,-0.4 -5,-0.2 -1,-0.2 0.938 112.4 44.3 -66.2 -45.9 36.3 76.1 15.2 68 68 A L H >< S+ 0 0 0 -4,-2.8 3,-1.8 1,-0.2 -2,-0.2 0.949 112.7 51.3 -65.8 -45.7 38.7 73.6 16.8 69 69 A W H 3< S+ 0 0 109 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.807 105.5 59.2 -58.8 -29.2 40.7 76.4 18.5 70 70 A S T 3< S+ 0 0 49 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.522 79.8 110.6 -75.6 -11.5 37.3 77.8 19.8 71 71 A L S X S- 0 0 4 -3,-1.8 3,-2.0 -4,-0.4 -44,-0.1 -0.499 71.4-134.9 -72.4 134.9 36.5 74.6 21.7 72 72 A P T 3 S+ 0 0 38 0, 0.0 -1,-0.2 0, 0.0 4,-0.1 0.871 108.2 51.4 -50.4 -37.1 36.5 74.9 25.5 73 73 A F T > S+ 0 0 14 1,-0.2 3,-2.6 2,-0.1 4,-0.4 0.562 79.0 106.1 -75.9 -10.7 38.4 71.6 25.6 74 74 A F G X S+ 0 0 30 -3,-2.0 3,-1.9 1,-0.3 -1,-0.2 0.821 73.5 53.8 -48.5 -44.2 41.1 72.7 23.0 75 75 A P G 3 S+ 0 0 97 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.710 114.9 44.9 -60.1 -18.0 44.0 73.2 25.4 76 76 A Y G < S+ 0 0 51 -3,-2.6 -66,-2.7 -4,-0.1 2,-0.3 0.303 96.8 101.3-109.1 6.3 43.4 69.6 26.6 77 77 A L E < -B 9 0A 24 -3,-1.9 2,-0.5 -4,-0.4 -68,-0.2 -0.700 54.3-155.5-101.1 144.3 42.9 67.9 23.2 78 78 A T E -B 8 0A 74 -70,-2.2 -70,-2.1 -2,-0.3 2,-0.4 -0.987 31.1-167.8-106.6 123.3 45.1 65.8 21.0 79 79 A I E -B 7 0A 4 -2,-0.5 2,-0.4 -72,-0.2 -72,-0.2 -0.928 20.8-173.1-121.9 135.8 43.7 66.2 17.5 80 80 A D E -B 6 0A 87 -74,-2.2 -74,-2.1 -2,-0.4 2,-0.4 -0.998 12.3-161.9-123.2 135.0 44.3 64.5 14.2 81 81 A V E +B 5 0A 32 -2,-0.4 -76,-0.2 -76,-0.2 156,-0.0 -0.966 9.5 179.0-122.7 130.0 42.7 65.9 11.0 82 82 A E E -B 4 0A 37 -78,-2.6 -78,-3.0 -2,-0.4 95,-0.1 -0.968 25.4-130.0-132.8 118.2 42.3 63.9 7.8 83 83 A P E -B 3 0A 4 0, 0.0 249,-1.5 0, 0.0 2,-0.4 -0.407 23.9-152.1 -65.3 138.4 40.7 65.3 4.7 84 84 A L E -BE 2 331A 4 -82,-2.6 -82,-0.6 247,-0.2 2,-0.3 -0.906 6.9-161.0-113.1 145.0 37.9 63.2 3.1 85 85 A S E - E 0 330A 3 245,-3.3 245,-2.7 -2,-0.4 2,-0.2 -0.792 34.5 -89.0-116.0 160.2 36.8 63.0 -0.5 86 86 A H - 0 0 82 -2,-0.3 243,-0.1 243,-0.2 -1,-0.0 -0.488 42.3-132.4 -67.6 135.9 33.7 61.7 -2.1 87 87 A H > - 0 0 16 241,-0.5 3,-2.3 -2,-0.2 241,-0.1 -0.811 4.5-138.3 -95.0 128.4 33.9 58.0 -2.9 88 88 A P T 3 S+ 0 0 84 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.733 103.9 53.4 -58.9 -26.5 32.9 57.0 -6.4 89 89 A A T 3 S+ 0 0 15 2,-0.0 2,-0.2 -3,-0.0 240,-0.0 0.343 80.4 128.2 -86.9 4.4 31.1 53.9 -5.0 90 90 A R < - 0 0 30 -3,-2.3 2,-0.5 238,-0.1 227,-0.1 -0.445 35.4-174.3 -68.4 130.7 29.0 55.9 -2.5 91 91 A V + 0 0 36 -2,-0.2 2,-0.2 225,-0.2 -2,-0.0 -0.965 61.7 18.2-119.4 106.9 25.2 55.3 -2.5 92 92 A G S S- 0 0 55 -2,-0.5 2,-0.1 235,-0.0 229,-0.0 -0.748 103.0 -30.8 125.4-173.9 23.6 57.8 -0.0 93 93 A K 0 0 79 -2,-0.2 235,-0.3 1,-0.1 -2,-0.1 -0.376 360.0 360.0 -81.9 156.7 24.6 61.0 1.7 94 94 A D 0 0 38 233,-0.1 -1,-0.1 -2,-0.1 233,-0.0 0.379 360.0 360.0 -86.0 360.0 28.1 62.1 2.7 95 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 96 1 B M 0 0 40 0, 0.0 57,-2.0 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 162.6 43.5 76.5 0.3 97 2 B L E -IJ 152 179B 15 82,-0.5 82,-2.5 55,-0.2 2,-0.4 -0.701 360.0-177.9-106.9 141.0 46.8 75.0 1.1 98 3 B Y E -IJ 151 178B 0 53,-2.1 53,-2.4 -2,-0.3 2,-0.6 -0.998 20.5-143.3-133.2 130.3 48.0 71.4 1.5 99 4 B L E -IJ 150 177B 6 78,-2.9 78,-2.6 -2,-0.4 2,-0.4 -0.834 28.9-172.3 -89.0 124.6 51.4 70.1 2.4 100 5 B V E -IJ 149 176B 0 49,-2.9 49,-2.9 -2,-0.6 2,-0.5 -0.976 14.3-165.2-128.2 124.5 51.9 66.9 0.5 101 6 B R E -IJ 148 175B 66 74,-2.3 74,-2.4 -2,-0.4 2,-0.4 -0.924 10.4-175.9-106.5 135.4 54.7 64.4 0.7 102 7 B M E -IJ 147 174B 0 45,-2.7 45,-2.5 -2,-0.5 2,-0.4 -0.997 8.7-167.7-131.0 129.3 55.2 61.8 -2.0 103 8 B T E -IJ 146 173B 49 70,-2.2 70,-2.1 -2,-0.4 2,-0.4 -0.961 17.1-140.7-114.6 139.8 57.7 59.0 -2.1 104 9 B V E + J 0 172B 11 41,-2.5 2,-0.3 -2,-0.4 68,-0.2 -0.841 22.3 174.1-105.9 126.2 58.2 57.1 -5.4 105 10 B N - 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