==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 07-JUN-12 4FI4 . COMPND 2 MOLECULE: MANDELATE RACEMASE/MUCONATE LACTONIZING PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CAULOBACTER SP.; . AUTHOR Y.PATSKOVSKY,R.TORO,R.BHOSLE,B.HILLERICH,R.D.SEIDEL,E.WASHIN . 1213 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46620.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 805 66.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 112 9.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 94 7.7 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 . 6 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.2 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 . 60 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 119 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 344 28.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 30 2.5 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 3 6 3 0 3 0 3 6 2 7 0 0 0 0 0 3 0 0 3 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 12 8 3 2 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 PARALLEL BRIDGES PER LADDER . 11 4 3 0 3 0 0 3 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 9 0 0 0 0 1 2 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 -3 A Y 0 0 285 0, 0.0 2,-0.3 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 157.5 36.6 -39.5 14.5 2 -2 A F - 0 0 90 0, 0.0 2,-0.1 0, 0.0 0, 0.0 -0.918 360.0 -86.8-132.7 158.3 37.5 -36.1 15.8 3 -1 A Q - 0 0 151 -2,-0.3 2,-0.6 1,-0.1 0, 0.0 -0.408 48.9-139.6 -62.2 134.9 36.7 -32.6 14.6 4 0 A S - 0 0 83 -2,-0.1 2,-0.6 2,-0.0 62,-0.1 -0.884 14.5-162.9-106.1 127.8 39.4 -31.9 12.1 5 1 A M - 0 0 100 -2,-0.6 2,-0.8 60,-0.1 59,-0.1 -0.936 3.4-168.5-105.8 124.8 40.9 -28.5 12.1 6 2 A L - 0 0 9 -2,-0.6 59,-3.0 24,-0.1 60,-0.3 -0.909 22.9-147.6-106.9 99.8 42.8 -27.6 9.0 7 3 A K B -A 64 0A 90 -2,-0.8 23,-1.9 57,-0.2 2,-0.6 -0.398 11.9-121.5 -72.2 143.6 44.6 -24.4 10.0 8 4 A I E +B 29 0B 0 55,-2.5 54,-3.3 52,-0.3 21,-0.3 -0.757 32.1 176.5 -76.0 119.9 45.4 -21.6 7.6 9 5 A I E + 0 0 82 19,-2.4 2,-0.3 -2,-0.6 20,-0.2 0.627 60.8 5.5-103.1 -15.0 49.1 -21.3 7.8 10 6 A D E -B 28 0B 82 18,-1.6 18,-2.5 50,-0.1 2,-0.3 -0.990 51.7-176.4-162.1 157.2 49.6 -18.6 5.2 11 7 A A E +B 27 0B 8 -2,-0.3 2,-0.3 16,-0.2 16,-0.2 -0.916 13.1 177.8-158.9 131.6 47.8 -16.2 2.9 12 8 A K E -B 26 0B 86 14,-2.3 14,-2.4 -2,-0.3 2,-0.5 -0.966 24.5-131.7-140.9 157.8 49.2 -13.8 0.3 13 9 A V E -B 25 0B 7 -2,-0.3 2,-0.5 12,-0.2 12,-0.2 -0.919 20.3-167.0-110.2 125.7 48.1 -11.4 -2.3 14 10 A I E -B 24 0B 20 10,-2.6 10,-2.3 -2,-0.5 2,-0.4 -0.947 2.8-161.2-115.3 129.8 49.7 -11.5 -5.8 15 11 A V E +B 23 0B 35 -2,-0.5 2,-0.3 8,-0.2 374,-0.2 -0.923 18.7 163.9-110.9 132.6 49.3 -8.7 -8.3 16 12 A T E -B 22 0B 0 6,-2.3 6,-2.9 -2,-0.4 374,-0.1 -0.973 29.5-155.2-145.0 157.2 49.9 -9.3 -12.0 17 13 A C + 0 0 23 370,-2.2 2,-2.0 367,-0.4 4,-0.2 -0.484 23.1 161.3-134.0 66.8 49.2 -7.6 -15.3 18 14 A P S S- 0 0 1 0, 0.0 334,-0.4 0, 0.0 331,-0.2 -0.402 96.3 -32.1 -81.0 60.8 49.2 -10.3 -18.1 19 15 A G S S+ 0 0 53 -2,-2.0 2,-0.3 332,-0.1 -2,-0.1 -0.046 142.4 13.2 110.4 -32.9 47.3 -7.9 -20.4 20 16 A R S S- 0 0 13 300,-0.1 2,-0.2 329,-0.0 -4,-0.0 -0.948 98.1 -72.2-159.2 168.9 45.3 -6.2 -17.6 21 17 A N + 0 0 4 -2,-0.3 2,-0.4 -4,-0.2 -4,-0.2 -0.447 45.8 176.4 -70.8 133.1 45.5 -6.0 -13.8 22 18 A F E -B 16 0B 0 -6,-2.9 -6,-2.3 -2,-0.2 2,-0.4 -1.000 14.6-158.3-133.7 138.4 44.5 -9.0 -11.7 23 19 A V E -B 15 0B 0 -2,-0.4 16,-3.0 -8,-0.2 17,-0.5 -0.951 16.4-174.1-113.7 132.4 44.6 -9.4 -7.9 24 20 A T E -BC 14 38B 0 -10,-2.3 -10,-2.6 -2,-0.4 2,-0.4 -0.969 16.9-151.1-131.7 142.4 44.7 -12.9 -6.4 25 21 A L E -BC 13 37B 0 12,-2.9 12,-1.9 -2,-0.4 2,-0.5 -0.914 12.2-168.3-106.5 135.0 44.6 -14.3 -2.9 26 22 A K E -BC 12 36B 34 -14,-2.4 -14,-2.3 -2,-0.4 2,-0.4 -0.981 2.1-166.2-127.8 123.7 46.3 -17.6 -2.2 27 23 A I E -BC 11 35B 0 8,-2.6 8,-2.0 -2,-0.5 2,-0.4 -0.885 2.4-160.9-107.2 134.0 45.6 -19.4 1.1 28 24 A T E -BC 10 34B 31 -18,-2.5 -19,-2.4 -2,-0.4 -18,-1.6 -0.959 7.3-155.2-114.9 133.7 47.8 -22.3 2.3 29 25 A T E > -B 8 0B 0 4,-2.5 3,-2.6 -2,-0.4 -21,-0.2 -0.588 36.2 -90.0-102.6 171.9 46.6 -24.8 4.9 30 26 A S T 3 S+ 0 0 52 -23,-1.9 -22,-0.1 1,-0.3 -24,-0.1 0.795 124.0 46.1 -51.2 -42.1 48.6 -27.0 7.4 31 27 A D T 3 S- 0 0 140 -24,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.275 122.4 -99.3 -89.5 13.3 48.9 -30.0 5.0 32 28 A G S < S+ 0 0 46 -3,-2.6 2,-0.2 1,-0.3 -2,-0.1 0.318 75.1 142.6 91.3 -11.0 49.9 -28.0 2.0 33 29 A V - 0 0 40 -5,-0.1 -4,-2.5 1,-0.0 -1,-0.3 -0.495 32.9-165.6 -63.6 130.4 46.5 -27.8 0.3 34 30 A T E -C 28 0B 24 -6,-0.2 2,-0.3 -2,-0.2 -6,-0.2 -0.805 14.5-168.0-119.5 159.3 46.0 -24.4 -1.2 35 31 A G E -C 27 0B 0 -8,-2.0 -8,-2.6 -2,-0.3 2,-0.3 -0.982 7.7-153.4-142.3 151.6 43.1 -22.3 -2.6 36 32 A V E -C 26 0B 0 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.921 7.5-171.9-126.2 155.5 42.9 -19.2 -4.6 37 33 A G E -C 25 0B 0 -12,-1.9 -12,-2.9 -2,-0.3 2,-0.3 -0.994 25.8-118.3-142.9 147.9 40.4 -16.4 -5.0 38 34 A D E +C 24 0B 0 -2,-0.3 -14,-0.2 -14,-0.2 58,-0.2 -0.626 28.5 171.8 -81.7 139.2 40.1 -13.4 -7.3 39 35 A A + 0 0 0 -16,-3.0 2,-0.3 -2,-0.3 -15,-0.2 0.100 24.9 145.6-132.2 21.0 40.1 -10.0 -5.7 40 36 A T - 0 0 0 -17,-0.5 2,-0.5 49,-0.1 -18,-0.1 -0.451 23.8-178.3 -72.7 125.2 40.3 -7.8 -8.7 41 37 A L > - 0 0 22 -2,-0.3 3,-2.5 281,-0.0 6,-0.2 -0.896 33.5-124.3-123.9 97.2 38.4 -4.5 -8.5 42 38 A N T 3 S+ 0 0 16 -2,-0.5 352,-0.1 1,-0.3 351,-0.1 -0.124 87.8 1.1 -51.7 120.0 38.8 -2.8 -11.9 43 39 A G T 3 S+ 0 0 10 349,-0.3 -1,-0.3 350,-0.1 3,-0.0 0.350 132.4 56.0 89.0 -8.5 40.3 0.7 -11.6 44 40 A R X> + 0 0 159 -3,-2.5 3,-1.0 349,-0.0 4,-0.9 -0.123 67.2 139.0-138.8 31.4 40.7 0.6 -7.8 45 41 A E H >> + 0 0 2 1,-0.2 4,-1.3 2,-0.2 3,-0.6 0.822 64.6 51.9 -53.2 -43.1 42.8 -2.6 -7.6 46 42 A L H 3> S+ 0 0 79 1,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.718 96.4 66.9 -79.0 -19.9 45.3 -1.6 -4.9 47 43 A A H <> S+ 0 0 52 -3,-1.0 4,-2.5 2,-0.2 -1,-0.3 0.911 105.7 44.6 -59.8 -40.9 42.7 -0.5 -2.4 48 44 A V H S+ 0 0 44 -4,-2.2 4,-2.6 2,-0.2 5,-0.8 0.934 109.9 58.0 -70.9 -45.0 45.7 -3.2 1.1 51 47 A Y H X>S+ 0 0 62 -4,-2.5 5,-2.4 -5,-0.2 4,-0.8 0.923 117.1 35.9 -48.0 -46.6 42.3 -4.2 2.5 52 48 A L H <>S+ 0 0 0 -4,-2.4 5,-3.3 3,-0.2 -2,-0.2 0.990 124.1 38.5 -70.2 -61.1 43.5 -7.8 2.3 53 49 A R H <5S+ 0 0 125 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.871 125.2 35.2 -59.1 -45.8 47.2 -7.5 3.2 54 50 A D H <5S+ 0 0 96 -4,-2.6 -1,-0.2 -5,-0.3 -3,-0.2 0.725 135.1 9.9 -88.1 -23.9 47.0 -4.9 5.9 55 51 A H T X>> -A 7 0A 12 -57,-0.2 3,-1.5 1,-0.2 -57,-0.2 -0.639 30.9-153.6 -69.8 113.5 40.1 -23.2 10.9 65 61 A A T 3 S+ 0 0 2 -59,-3.0 -1,-0.2 -2,-0.6 37,-0.1 0.702 88.7 67.1 -67.0 -19.8 39.9 -23.3 7.0 66 62 A H T 3 S+ 0 0 62 -60,-0.3 2,-1.9 1,-0.2 -1,-0.3 0.737 78.8 85.2 -70.2 -22.7 36.8 -25.5 7.2 67 63 A R <> + 0 0 119 -3,-1.5 4,-2.3 1,-0.2 5,-0.2 -0.475 49.1 154.0 -87.1 73.5 34.6 -22.7 8.8 68 64 A I H > S+ 0 0 10 -2,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.959 71.3 42.9 -68.5 -52.7 33.6 -21.0 5.6 69 65 A E H > S+ 0 0 82 -3,-0.3 4,-2.6 1,-0.2 5,-0.2 0.891 114.7 51.5 -60.7 -40.9 30.3 -19.4 6.8 70 66 A D H > S+ 0 0 90 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.925 110.1 47.8 -66.7 -44.2 31.9 -18.4 10.1 71 67 A V H X S+ 0 0 3 -4,-2.3 4,-2.3 2,-0.2 5,-0.3 0.864 110.8 53.6 -58.6 -39.9 34.8 -16.7 8.4 72 68 A W H X S+ 0 0 7 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.962 113.0 41.3 -62.3 -50.8 32.3 -15.0 6.0 73 69 A Q H X>S+ 0 0 39 -4,-2.6 4,-2.7 1,-0.2 5,-0.8 0.886 110.8 59.9 -65.4 -37.5 30.3 -13.6 8.9 74 70 A F H X5S+ 0 0 72 -4,-2.9 4,-1.6 -5,-0.2 -1,-0.2 0.937 114.3 33.4 -55.0 -49.7 33.5 -12.7 10.8 75 71 A F H X5S+ 0 0 20 -4,-2.3 4,-1.2 3,-0.2 -2,-0.2 0.867 118.7 52.6 -78.6 -34.2 34.7 -10.4 8.0 76 72 A Y H <5S+ 0 0 29 -4,-2.7 7,-0.4 -5,-0.3 -2,-0.2 0.955 125.0 24.0 -68.0 -47.6 31.3 -9.1 7.0 77 73 A R H ><5S+ 0 0 142 -4,-2.7 3,-1.7 -5,-0.2 -3,-0.2 0.862 118.3 62.1 -81.4 -37.6 30.2 -8.1 10.5 78 74 A G H 3< - 0 0 30 3,-0.1 4,-2.8 1,-0.1 5,-0.3 0.015 66.0 -80.7 94.2 153.3 30.9 -1.9 -0.1 85 81 A P H > S+ 0 0 67 0, 0.0 4,-1.6 0, 0.0 5,-0.2 0.872 125.9 49.1 -62.4 -37.4 32.8 -3.0 -3.2 86 82 A V H > S+ 0 0 41 1,-0.2 4,-2.4 2,-0.2 3,-0.2 0.988 116.9 39.2 -66.7 -55.1 36.2 -3.0 -1.6 87 83 A A H > S+ 0 0 13 -4,-0.4 4,-2.5 1,-0.2 -1,-0.2 0.875 118.5 47.5 -60.8 -41.0 35.3 -5.1 1.4 88 84 A M H X S+ 0 0 2 -4,-2.8 4,-1.8 2,-0.2 207,-0.5 0.784 112.1 49.5 -77.0 -24.3 33.0 -7.4 -0.4 89 85 A T H X S+ 0 0 0 -4,-1.6 4,-1.7 -5,-0.3 -2,-0.2 0.882 112.4 48.6 -78.3 -37.8 35.5 -8.0 -3.2 90 86 A A H X S+ 0 0 0 -4,-2.4 4,-1.5 -5,-0.2 -2,-0.2 0.912 113.3 47.5 -63.6 -45.0 38.2 -8.7 -0.6 91 87 A L H X S+ 0 0 3 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.871 105.7 59.5 -64.8 -38.2 35.7 -11.1 1.2 92 88 A A H X S+ 0 0 0 -4,-1.8 4,-2.6 200,-0.3 5,-0.2 0.906 102.9 52.6 -56.7 -40.5 34.9 -12.7 -2.2 93 89 A A H X S+ 0 0 0 -4,-1.7 4,-2.5 2,-0.2 -1,-0.2 0.944 110.5 47.2 -62.7 -44.0 38.6 -13.7 -2.6 94 90 A V H X S+ 0 0 2 -4,-1.5 4,-2.7 1,-0.2 5,-0.2 0.959 113.4 48.1 -59.4 -49.7 38.6 -15.3 0.8 95 91 A D H X S+ 0 0 2 -4,-2.7 4,-2.3 1,-0.2 5,-0.2 0.901 111.8 48.6 -60.7 -43.9 35.3 -17.2 0.2 96 92 A M H X S+ 0 0 0 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.935 112.5 48.8 -61.4 -49.2 36.5 -18.5 -3.3 97 93 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 -5,-0.2 -2,-0.2 0.904 111.9 48.5 -60.9 -42.3 39.8 -19.7 -1.9 98 94 A L H X S+ 0 0 1 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.870 112.3 47.9 -65.5 -38.2 38.1 -21.5 1.1 99 95 A W H X S+ 0 0 44 -4,-2.3 4,-2.2 -5,-0.2 5,-0.2 0.833 108.8 55.4 -70.0 -33.3 35.6 -23.2 -1.2 100 96 A D H X S+ 0 0 1 -4,-2.1 4,-2.3 -5,-0.2 -2,-0.2 0.978 111.6 44.6 -57.7 -53.9 38.5 -24.2 -3.5 101 97 A I H X S+ 0 0 2 -4,-2.4 4,-2.3 1,-0.2 5,-0.2 0.911 111.0 53.5 -55.7 -45.6 40.1 -25.8 -0.5 102 98 A K H X S+ 0 0 49 -4,-2.4 4,-1.4 1,-0.2 -1,-0.2 0.892 110.5 45.5 -60.9 -42.8 36.9 -27.5 0.7 103 99 A A H X>S+ 0 0 0 -4,-2.2 5,-2.5 2,-0.2 4,-0.8 0.874 110.2 54.4 -72.7 -37.0 36.2 -29.1 -2.6 104 100 A K H ><5S+ 0 0 61 -4,-2.3 3,-0.6 269,-0.2 -2,-0.2 0.906 109.3 48.2 -58.2 -43.1 39.9 -30.3 -2.9 105 101 A L H 3<5S+ 0 0 72 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.823 111.8 50.1 -66.2 -30.3 39.6 -32.0 0.5 106 102 A A H 3<5S- 0 0 46 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.607 110.7-126.7 -81.1 -13.7 36.3 -33.6 -0.6 107 103 A G T <<5S+ 0 0 54 -4,-0.8 -3,-0.2 -3,-0.6 -2,-0.1 0.748 70.9 111.6 73.7 26.6 38.0 -34.8 -3.8 108 104 A M S -d 374 0C 12 0, 0.0 3,-1.7 0, 0.0 4,-0.4 -0.469 49.5-110.6 -64.1 147.2 34.9 -30.3 -8.5 110 106 A L G >> S+ 0 0 0 264,-2.4 3,-2.5 1,-0.3 4,-1.0 0.870 112.6 67.0 -56.0 -39.9 33.2 -27.5 -6.5 111 107 A Y G >4>S+ 0 0 13 1,-0.3 5,-2.3 263,-0.2 3,-0.5 0.819 91.8 64.1 -54.3 -27.0 29.8 -27.8 -8.3 112 108 A Q G <45S+ 0 0 89 -3,-1.7 3,-0.4 1,-0.2 -1,-0.3 0.744 102.7 48.3 -66.7 -25.8 29.4 -31.2 -6.6 113 109 A L G <45S+ 0 0 57 -3,-2.5 -1,-0.2 -4,-0.4 -2,-0.2 0.658 105.8 59.8 -81.2 -18.8 29.3 -29.5 -3.2 114 110 A L T <<5S- 0 0 1 -4,-1.0 -1,-0.2 -3,-0.5 -2,-0.2 0.150 137.3 -67.7-102.4 17.1 26.8 -26.9 -4.3 115 111 A G T 5S- 0 0 67 -3,-0.4 -3,-0.2 222,-0.1 -2,-0.1 0.319 76.8 -97.0 119.7 -7.5 24.1 -29.3 -5.3 116 112 A G < - 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