==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 05-DEC-11 3UXK . COMPND 2 MOLECULE: MANDELATE RACEMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS PUTIDA; . AUTHOR A.D.LIETZAN,E.PELLMANN,M.ST MAURICE . 1428 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 47609.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1071 75.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 122 8.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 152 10.6 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 . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 0.6 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 . 114 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 150 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 471 33.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 26 1.8 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 10 0 0 0 2 10 1 4 0 4 8 5 0 0 2 0 0 4 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 16 14 6 0 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 PARALLEL BRIDGES PER LADDER . 12 4 4 0 0 0 4 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 4 4 0 0 0 0 4 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 E 0 0 127 0, 0.0 2,-0.6 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -24.3 26.1 -60.3 -10.9 2 4 A V - 0 0 43 74,-0.1 74,-3.1 39,-0.0 2,-0.3 -0.938 360.0-163.3 -90.2 126.8 26.3 -58.8 -7.4 3 5 A L B -A 75 0A 55 -2,-0.6 37,-2.5 72,-0.3 2,-0.4 -0.814 25.2-113.7-117.5 150.1 28.1 -55.5 -8.1 4 6 A I E +B 39 0B 0 70,-2.9 69,-3.7 67,-0.3 35,-0.3 -0.678 34.4 175.4 -73.1 126.1 30.0 -52.9 -6.0 5 7 A T E + 0 0 13 33,-2.6 2,-0.3 -2,-0.4 34,-0.2 0.422 55.6 2.9-118.3 -2.6 27.9 -49.7 -6.1 6 8 A G E -B 38 0B 0 32,-1.1 32,-1.6 1105,-0.1 2,-0.4 -0.949 46.1-152.1-173.2 157.8 29.7 -47.3 -3.8 7 9 A L E -B 37 0B 14 -2,-0.3 2,-0.4 1074,-0.2 30,-0.2 -0.973 16.7-178.9-136.7 124.4 32.7 -46.7 -1.5 8 10 A R E -B 36 0B 27 28,-2.7 28,-2.4 -2,-0.4 2,-0.4 -0.988 5.5-168.4-121.3 137.1 32.5 -44.3 1.4 9 11 A T E -B 35 0B 9 -2,-0.4 2,-0.4 26,-0.2 26,-0.2 -0.947 6.4-166.6-123.3 147.4 35.4 -43.6 3.8 10 12 A R E -B 34 0B 19 24,-2.0 24,-3.0 -2,-0.4 2,-0.5 -0.977 12.3-147.1-133.5 121.5 35.6 -41.8 7.1 11 13 A A E +B 33 0B 5 -2,-0.4 346,-2.3 346,-0.3 2,-0.3 -0.756 25.5 175.4 -86.3 125.0 38.8 -40.6 8.8 12 14 A V E -BC 32 356B 0 20,-2.9 20,-2.3 -2,-0.5 2,-0.5 -0.944 25.2-154.6-131.4 151.8 38.7 -40.8 12.5 13 15 A N E -B 31 0B 51 342,-2.3 -2,-0.0 -2,-0.3 20,-0.0 -0.934 20.9-164.9-127.7 100.7 41.3 -40.1 15.2 14 16 A V E -B 30 0B 1 16,-3.1 16,-3.4 -2,-0.5 341,-0.1 -0.825 14.1-135.5-103.5 115.0 40.3 -42.1 18.3 15 17 A P E -B 29 0B 75 0, 0.0 2,-0.4 0, 0.0 14,-0.2 -0.282 25.4-138.5 -56.6 143.1 41.9 -41.3 21.7 16 18 A L E - 0 0 35 12,-1.2 303,-0.1 1,-0.1 0, 0.0 -0.869 14.5-135.3-111.6 144.6 42.9 -44.5 23.6 17 19 A A E S+ 0 0 94 -2,-0.4 -1,-0.1 1,-0.3 12,-0.0 0.952 107.4 28.8 -52.9 -48.4 42.5 -45.3 27.3 18 20 A Y E S- 0 0 93 -3,-0.1 -1,-0.3 120,-0.0 11,-0.0 -0.899 89.3-138.4-122.9 101.1 46.0 -46.6 27.1 19 21 A P E - 0 0 39 0, 0.0 2,-1.5 0, 0.0 9,-0.2 -0.221 27.7-113.5 -50.1 141.0 48.3 -44.9 24.5 20 22 A V E -B 27 0B 17 7,-2.8 7,-2.5 119,-0.1 2,-0.3 -0.657 36.6-166.8 -88.1 87.9 50.4 -47.5 22.8 21 23 A H E +B 26 0B 61 -2,-1.5 119,-2.2 5,-0.3 2,-0.3 -0.560 10.4 179.0 -69.1 129.5 53.9 -46.6 24.0 22 24 A T E > -B 25 0B 8 3,-1.2 3,-1.5 -2,-0.3 144,-0.1 -0.894 44.4-108.6-125.4 165.8 56.7 -48.4 21.9 23 25 A A T 3 S+ 0 0 29 142,-0.5 3,-0.1 -2,-0.3 172,-0.1 0.656 122.7 45.2 -62.4 -18.3 60.5 -48.3 22.0 24 26 A V T 3 S- 0 0 25 1,-0.4 -1,-0.3 171,-0.0 2,-0.2 0.205 130.7 -50.5-110.0 14.1 60.3 -46.3 18.7 25 27 A G E < -B 22 0B 37 -3,-1.5 -3,-1.2 2,-0.0 -1,-0.4 -0.576 60.5 -79.3 133.5 160.9 57.6 -43.9 19.7 26 28 A T E -B 21 0B 79 -5,-0.2 2,-0.8 -2,-0.2 -5,-0.3 -0.794 17.3-153.3 -98.4 134.0 54.0 -43.5 21.1 27 29 A V E +B 20 0B 17 -7,-2.5 -7,-2.8 -2,-0.4 26,-0.1 -0.899 23.6 175.1 -95.8 96.0 50.8 -44.2 19.3 28 30 A G E + 0 0 36 -2,-0.8 -12,-1.2 -9,-0.2 2,-0.3 0.779 62.8 16.4 -78.5 -28.2 48.6 -41.8 21.4 29 31 A T E S-B 15 0B 39 -14,-0.2 -9,-0.1 23,-0.2 -1,-0.0 -0.891 81.0-110.4-135.0 163.4 45.4 -42.2 19.4 30 32 A A E -B 14 0B 0 -16,-3.4 -16,-3.1 -2,-0.3 2,-0.8 -0.877 24.8-159.7-100.4 107.9 44.1 -44.6 16.8 31 33 A P E +B 13 0B 0 0, 0.0 20,-2.9 0, 0.0 21,-0.5 -0.810 25.6 174.0 -84.7 114.2 43.9 -42.9 13.3 32 34 A L E -BD 12 50B 0 -20,-2.3 -20,-2.9 -2,-0.8 2,-0.6 -0.888 33.8-146.2-122.7 149.4 41.5 -45.1 11.4 33 35 A V E -BD 11 49B 0 16,-1.8 16,-1.9 -2,-0.3 2,-0.4 -0.977 21.8-152.1-111.9 114.0 39.8 -45.1 8.0 34 36 A L E -BD 10 48B 0 -24,-3.0 -24,-2.0 -2,-0.6 2,-0.4 -0.731 14.0-154.2 -88.9 133.5 36.3 -46.6 8.3 35 37 A I E -BD 9 47B 0 12,-3.4 12,-1.6 -2,-0.4 2,-0.4 -0.923 17.6-174.4-120.6 134.9 35.1 -48.2 5.1 36 38 A D E -BD 8 46B 8 -28,-2.4 -28,-2.7 -2,-0.4 2,-0.7 -0.993 7.4-166.2-126.6 120.3 31.6 -48.9 3.7 37 39 A L E -BD 7 45B 0 8,-2.8 8,-2.7 -2,-0.4 -30,-0.2 -0.931 13.1-152.1-112.9 106.4 31.3 -50.8 0.4 38 40 A A E -BD 6 44B 0 -32,-1.6 -33,-2.6 -2,-0.7 -32,-1.1 -0.485 14.2-164.5 -81.5 147.8 27.8 -50.5 -1.0 39 41 A T E > -B 4 0B 0 4,-0.9 3,-1.6 -35,-0.3 -35,-0.2 -0.900 36.1-116.9-131.7 163.1 26.5 -53.3 -3.2 40 42 A S T 3 S+ 0 0 44 -37,-2.5 -36,-0.1 -2,-0.3 -1,-0.0 0.538 114.9 65.7 -73.8 -7.6 23.7 -54.0 -5.7 41 43 A A T 3 S- 0 0 48 -38,-0.3 -1,-0.3 2,-0.3 3,-0.1 0.417 113.8-121.5 -86.0 -3.6 22.4 -56.6 -3.1 42 44 A G S < S+ 0 0 6 -3,-1.6 1074,-0.2 1,-0.3 -2,-0.1 0.057 76.5 117.9 87.4 -28.6 21.8 -53.7 -0.8 43 45 A V - 0 0 43 1072,-0.1 -4,-0.9 69,-0.1 2,-0.5 -0.401 57.6-139.2 -70.6 153.9 24.0 -55.0 1.9 44 46 A V E -D 38 0B 24 -6,-0.2 2,-0.3 -3,-0.1 -6,-0.2 -0.979 6.9-138.7-120.5 120.7 27.1 -52.8 2.9 45 47 A G E -D 37 0B 0 -8,-2.7 -8,-2.8 -2,-0.5 2,-0.4 -0.579 20.1-157.0 -76.1 136.9 30.5 -54.3 3.6 46 48 A H E +D 36 0B 30 -2,-0.3 2,-0.3 61,-0.2 -10,-0.2 -0.954 25.7 139.2-118.7 135.3 32.4 -52.8 6.5 47 49 A S E -D 35 0B 3 -12,-1.6 -12,-3.4 -2,-0.4 2,-0.3 -0.914 27.9-145.8-149.1 179.6 36.1 -52.7 7.3 48 50 A Y E -D 34 0B 9 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.2 -0.978 5.0-141.1-147.6 161.1 38.7 -50.3 8.6 49 51 A L E -D 33 0B 0 -16,-1.9 -16,-1.8 -2,-0.3 2,-0.5 -0.894 13.4-138.1-116.8 146.9 42.4 -49.4 8.1 50 52 A F E -D 32 0B 9 -2,-0.3 -18,-0.2 -18,-0.2 3,-0.1 -0.954 12.0-169.4-105.3 124.9 44.8 -48.4 10.8 51 53 A A - 0 0 1 -20,-2.9 2,-2.5 -2,-0.5 5,-0.2 0.488 20.1-148.1 -92.7 -7.4 47.1 -45.5 9.6 52 54 A Y S S+ 0 0 14 -21,-0.5 -23,-0.2 4,-0.1 -1,-0.1 -0.276 76.8 37.2 74.6 -55.8 49.6 -45.8 12.6 53 55 A T S >> S- 0 0 27 -2,-2.5 3,-2.0 -26,-0.1 4,-0.6 -0.983 78.7-129.1-125.2 139.1 50.3 -42.1 12.6 54 56 A P H >> S+ 0 0 63 0, 0.0 3,-0.7 0, 0.0 4,-0.6 0.762 105.9 74.3 -49.6 -28.0 48.0 -39.2 12.0 55 57 A V H 34 S+ 0 0 24 1,-0.3 4,-0.3 2,-0.1 727,-0.1 0.818 103.3 38.2 -57.6 -30.4 50.6 -38.0 9.5 56 58 A A H <> S+ 0 0 0 -3,-2.0 4,-2.1 -5,-0.2 -1,-0.3 0.529 94.9 90.3 -98.5 -10.3 49.4 -40.8 7.2 57 59 A L H S+ 0 0 0 -4,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.909 108.7 47.9 -61.5 -42.3 46.8 -39.5 2.7 60 62 A L H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.910 112.4 48.1 -69.5 -39.5 45.3 -43.0 3.2 61 63 A K H X S+ 0 0 58 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.951 112.2 49.2 -63.9 -47.1 41.7 -41.8 3.0 62 64 A Q H X S+ 0 0 35 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.891 110.1 52.5 -56.2 -43.7 42.4 -39.7 -0.2 63 65 A L H X S+ 0 0 0 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.965 110.5 46.3 -60.1 -53.5 44.1 -42.8 -1.7 64 66 A L H X S+ 0 0 0 -4,-2.5 4,-1.1 1,-0.2 -2,-0.2 0.887 110.8 53.3 -51.9 -46.4 41.1 -45.0 -1.0 65 67 A D H < S+ 0 0 50 -4,-2.7 4,-0.3 1,-0.2 3,-0.3 0.871 111.1 45.8 -63.0 -35.0 38.7 -42.3 -2.3 66 68 A D H >< S+ 0 0 41 -4,-2.2 3,-0.7 1,-0.2 4,-0.3 0.765 108.0 57.7 -78.8 -23.6 40.6 -42.1 -5.6 67 69 A M H >X S+ 0 0 0 -4,-1.8 3,-1.4 1,-0.2 4,-0.7 0.699 84.9 82.6 -75.9 -21.1 40.7 -45.9 -5.7 68 70 A A H >X S+ 0 0 13 -4,-1.1 4,-2.4 -3,-0.3 3,-1.0 0.835 80.5 65.6 -50.4 -36.3 36.9 -46.0 -5.7 69 71 A A H <4 S+ 0 0 68 -3,-0.7 -1,-0.3 -4,-0.3 -2,-0.2 0.831 100.7 49.1 -62.0 -32.3 36.9 -45.3 -9.4 70 72 A M H <4 S+ 0 0 12 -3,-1.4 -1,-0.3 -4,-0.3 -2,-0.2 0.694 118.3 36.8 -81.0 -15.5 38.6 -48.7 -10.1 71 73 A I H X< S+ 0 0 0 -3,-1.0 3,-2.3 -4,-0.7 -67,-0.3 0.758 85.4 100.3-107.3 -28.9 36.2 -50.8 -8.0 72 74 A V T 3< S+ 0 0 8 -4,-2.4 -67,-0.2 1,-0.3 -65,-0.0 -0.364 95.1 17.9 -63.6 137.0 32.7 -49.3 -8.3 73 75 A N T 3 S+ 0 0 67 -69,-3.7 -1,-0.3 1,-0.3 -68,-0.1 0.421 98.0 121.3 74.0 -0.1 30.7 -51.3 -10.8 74 76 A E S < S- 0 0 77 -3,-2.3 -70,-2.9 -70,-0.2 -1,-0.3 -0.646 75.6 -93.6 -83.3 150.3 33.0 -54.3 -10.5 75 77 A P B -A 3 0A 61 0, 0.0 2,-2.1 0, 0.0 -72,-0.3 -0.345 37.3-109.9 -56.9 145.5 31.5 -57.6 -9.4 76 78 A L S S+ 0 0 11 -74,-3.1 -74,-0.1 4,-0.1 -73,-0.1 -0.542 74.7 130.1 -74.5 79.2 31.7 -58.3 -5.6 77 79 A A > - 0 0 31 -2,-2.1 4,-2.5 1,-0.2 3,-0.4 -0.822 42.8-163.8-139.3 90.1 34.3 -61.0 -6.1 78 80 A P H > S+ 0 0 4 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.847 85.8 50.3 -55.6 -39.2 37.2 -60.2 -3.7 79 81 A V H > S+ 0 0 72 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.904 114.1 43.8 -64.6 -44.3 39.7 -62.6 -5.4 80 82 A S H > S+ 0 0 84 -3,-0.4 4,-1.9 2,-0.2 -1,-0.2 0.891 113.9 52.9 -64.7 -39.2 39.1 -61.2 -8.9 81 83 A L H X S+ 0 0 7 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.924 107.0 51.1 -61.7 -46.8 39.2 -57.7 -7.4 82 84 A E H X S+ 0 0 23 -4,-2.9 4,-2.5 -5,-0.2 -1,-0.2 0.907 108.9 51.1 -59.0 -43.8 42.5 -58.2 -5.7 83 85 A A H X S+ 0 0 57 -4,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.878 110.7 49.2 -61.2 -37.7 44.1 -59.5 -9.0 84 86 A M H X S+ 0 0 42 -4,-1.9 4,-2.8 2,-0.2 -2,-0.2 0.918 111.8 48.0 -69.5 -42.7 42.8 -56.4 -10.8 85 87 A L H X S+ 0 0 2 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.909 108.6 54.2 -65.8 -40.5 44.2 -54.0 -8.2 86 88 A A H < S+ 0 0 30 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.908 112.5 45.8 -56.3 -42.0 47.6 -55.8 -8.2 87 89 A K H >< S+ 0 0 91 -4,-1.7 3,-1.6 1,-0.2 4,-0.3 0.937 109.6 51.4 -67.6 -52.5 47.7 -55.2 -12.0 88 90 A R H 3< S+ 0 0 136 -4,-2.8 3,-0.3 1,-0.3 4,-0.3 0.797 116.6 41.4 -55.7 -31.5 46.6 -51.6 -11.9 89 91 A F T 3X S+ 0 0 0 -4,-1.8 4,-2.3 -5,-0.2 -1,-0.3 0.252 80.5 112.4-105.1 13.1 49.3 -50.8 -9.3 90 92 A C T <4 S+ 0 0 16 -3,-1.6 4,-0.2 1,-0.2 -1,-0.2 0.817 86.3 34.5 -45.6 -43.6 52.0 -53.0 -11.0 91 93 A L T 4 S+ 0 0 24 -3,-0.3 -1,-0.2 -4,-0.3 -2,-0.1 0.902 116.4 50.6 -88.9 -45.3 54.0 -49.9 -11.9 92 94 A A T 4 S- 0 0 6 -4,-0.3 -2,-0.2 1,-0.1 -1,-0.1 0.759 123.3 -90.7 -64.4 -28.5 53.4 -47.6 -9.0 93 95 A G < - 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