==== 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 3UXL . 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) . 47310.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1073 75.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 124 8.7 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 . 107 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 151 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 476 33.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 1.7 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 7 0 0 1 1 11 0 4 0 1 9 7 0 0 3 0 0 4 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 16 12 8 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 0 131 0, 0.0 2,-0.1 0, 0.0 39,-0.1 0.000 360.0 360.0 360.0 -98.6 -13.3 -48.9 -11.0 2 4 A V - 0 0 42 74,-0.1 74,-2.9 73,-0.1 2,-0.3 -0.284 360.0-172.3 -63.7 124.6 -15.2 -48.0 -7.7 3 5 A L B -A 75 0A 56 72,-0.3 37,-2.4 -2,-0.1 2,-0.4 -0.844 29.4-113.2-116.8 150.1 -18.5 -46.1 -8.4 4 6 A I E +B 39 0B 0 70,-2.9 69,-3.7 67,-0.3 35,-0.3 -0.689 34.0 175.9 -74.1 132.6 -21.1 -44.4 -6.3 5 7 A T E + 0 0 10 33,-2.4 2,-0.3 -2,-0.4 34,-0.2 0.492 56.1 4.9-123.1 -7.7 -24.3 -46.4 -6.5 6 8 A G E -B 38 0B 0 32,-1.2 32,-1.4 389,-0.1 2,-0.4 -0.962 46.8-152.4-168.9 157.5 -26.6 -44.6 -4.1 7 9 A L E +B 37 0B 13 -2,-0.3 2,-0.4 358,-0.3 358,-0.2 -0.985 17.2 179.8-132.2 130.0 -27.2 -41.7 -1.9 8 10 A R E -B 36 0B 26 28,-2.4 28,-2.5 -2,-0.4 2,-0.3 -0.992 4.8-168.7-129.5 134.0 -29.5 -41.8 1.1 9 11 A T E -B 35 0B 7 -2,-0.4 2,-0.4 26,-0.2 26,-0.2 -0.899 5.7-166.8-119.2 148.9 -30.3 -38.9 3.5 10 12 A R E -B 34 0B 18 24,-1.8 24,-3.4 -2,-0.3 2,-0.5 -0.967 12.5-147.2-134.8 123.2 -32.1 -38.8 6.8 11 13 A A E +B 33 0B 4 -2,-0.4 346,-2.0 346,-0.3 2,-0.3 -0.749 25.4 173.5 -85.9 125.8 -33.3 -35.6 8.5 12 14 A V E -BC 32 356B 0 20,-2.7 20,-2.6 -2,-0.5 2,-0.5 -0.957 26.2-154.2-131.7 154.4 -33.2 -35.8 12.3 13 15 A N E -B 31 0B 45 342,-2.2 -2,-0.0 -2,-0.3 20,-0.0 -0.942 20.0-165.8-128.6 102.0 -33.7 -33.2 15.0 14 16 A V E -B 30 0B 1 16,-2.7 16,-2.8 -2,-0.5 341,-0.1 -0.845 16.3-132.8-102.8 116.4 -31.8 -34.3 18.1 15 17 A P E -B 29 0B 82 0, 0.0 2,-0.4 0, 0.0 14,-0.2 -0.358 26.8-135.4 -58.6 141.4 -32.6 -32.6 21.5 16 18 A L E - 0 0 33 12,-1.5 303,-0.1 1,-0.2 0, 0.0 -0.845 11.4-134.5-106.1 141.9 -29.4 -31.5 23.3 17 19 A A E S+ 0 0 94 -2,-0.4 -1,-0.2 1,-0.3 12,-0.0 0.960 107.8 26.0 -49.3 -51.4 -28.5 -32.0 27.0 18 20 A Y E S- 0 0 97 -3,-0.1 -1,-0.3 120,-0.0 123,-0.0 -0.904 90.9-136.0-121.9 104.7 -27.3 -28.5 26.9 19 21 A P E - 0 0 41 0, 0.0 2,-1.4 0, 0.0 9,-0.2 -0.165 27.5-113.0 -50.2 140.9 -29.0 -26.2 24.3 20 22 A V E -B 27 0B 17 7,-3.0 7,-2.4 119,-0.1 2,-0.3 -0.696 38.1-168.8 -87.3 90.2 -26.4 -24.1 22.5 21 23 A H E +B 26 0B 61 -2,-1.4 119,-2.6 5,-0.2 2,-0.3 -0.605 8.9 177.0 -72.0 135.7 -27.3 -20.6 23.6 22 24 A T E > -B 25 0B 10 3,-1.3 3,-1.8 -2,-0.3 144,-0.1 -0.933 45.7-105.1-134.4 165.3 -25.5 -17.7 21.8 23 25 A A T 3 S+ 0 0 31 142,-0.5 3,-0.1 -2,-0.3 172,-0.1 0.649 122.2 43.4 -62.2 -17.5 -25.7 -14.0 21.9 24 26 A V T 3 S- 0 0 24 1,-0.4 -1,-0.3 171,-0.0 2,-0.2 0.148 129.5 -42.5-116.3 15.8 -27.7 -14.0 18.6 25 27 A G E < -B 22 0B 35 -3,-1.8 -3,-1.3 781,-0.1 -1,-0.4 -0.610 59.1 -90.3 141.5 164.8 -30.1 -17.0 19.3 26 28 A T E -B 21 0B 79 -5,-0.2 2,-0.6 -2,-0.2 -5,-0.2 -0.878 13.9-156.6-109.4 135.3 -30.4 -20.4 20.7 27 29 A V E +B 20 0B 16 -7,-2.4 -7,-3.0 -2,-0.4 26,-0.1 -0.956 21.0 172.8-104.5 105.0 -29.9 -23.8 18.9 28 30 A G E + 0 0 38 -2,-0.6 -12,-1.5 -9,-0.2 2,-0.3 0.701 65.0 24.4 -94.0 -22.3 -31.9 -26.1 21.2 29 31 A T E S-B 15 0B 35 -14,-0.2 -1,-0.1 23,-0.2 -9,-0.1 -0.912 82.0-115.6-131.5 160.1 -31.7 -29.2 19.1 30 32 A A E -B 14 0B 0 -16,-2.8 -16,-2.7 -2,-0.3 2,-0.8 -0.903 23.9-158.7 -97.8 106.8 -29.2 -30.3 16.4 31 33 A P E +B 13 0B 0 0, 0.0 20,-3.0 0, 0.0 21,-0.4 -0.819 26.7 173.6 -84.0 108.8 -31.0 -30.5 13.0 32 34 A L E -BD 12 50B 0 -20,-2.6 -20,-2.7 -2,-0.8 2,-0.6 -0.902 34.3-144.1-121.3 148.4 -28.8 -32.9 11.1 33 35 A V E -BD 11 49B 0 16,-1.8 16,-2.2 -2,-0.3 2,-0.4 -0.980 22.6-148.8-109.0 117.8 -29.0 -34.5 7.7 34 36 A L E -BD 10 48B 0 -24,-3.4 -24,-1.8 -2,-0.6 2,-0.5 -0.748 14.8-153.4 -87.0 129.2 -27.4 -38.0 8.0 35 37 A I E -BD 9 47B 0 12,-3.6 12,-1.8 -2,-0.4 2,-0.4 -0.921 17.3-175.8-114.0 130.5 -25.7 -39.2 4.8 36 38 A D E -BD 8 46B 7 -28,-2.5 -28,-2.4 -2,-0.5 2,-0.7 -0.983 6.6-167.5-119.1 121.3 -25.1 -42.7 3.4 37 39 A L E -BD 7 45B 0 8,-2.8 8,-2.6 -2,-0.4 -30,-0.2 -0.896 12.4-153.9-110.9 104.6 -23.1 -43.0 0.1 38 40 A A E -BD 6 44B 0 -32,-1.4 -33,-2.4 -2,-0.7 -32,-1.2 -0.463 13.2-162.0 -82.3 148.1 -23.4 -46.6 -1.3 39 41 A T E > -B 4 0B 0 4,-1.0 3,-1.8 -35,-0.3 -35,-0.2 -0.899 34.1-117.2-130.5 162.1 -20.6 -47.9 -3.5 40 42 A S T 3 S+ 0 0 46 -37,-2.4 -36,-0.1 -2,-0.3 -38,-0.0 0.532 116.5 63.7 -71.0 -10.0 -20.0 -50.6 -6.0 41 43 A A T 3 S- 0 0 49 -38,-0.3 -1,-0.3 2,-0.3 3,-0.1 0.373 113.7-123.1 -90.2 -0.4 -17.4 -51.9 -3.6 42 44 A G S < S+ 0 0 5 -3,-1.8 358,-0.2 1,-0.3 -2,-0.1 0.061 75.3 116.3 85.8 -27.8 -20.3 -52.5 -1.2 43 45 A V - 0 0 41 69,-0.1 -4,-1.0 -5,-0.1 2,-0.5 -0.416 58.8-138.3 -70.7 157.3 -18.9 -50.3 1.7 44 46 A V E -D 38 0B 24 -6,-0.2 2,-0.3 -3,-0.1 -6,-0.2 -0.986 5.5-136.5-125.0 124.1 -21.0 -47.3 2.5 45 47 A G E -D 37 0B 0 -8,-2.6 -8,-2.8 -2,-0.5 2,-0.4 -0.578 20.9-158.8 -76.4 135.6 -19.6 -43.9 3.3 46 48 A H E +D 36 0B 27 -2,-0.3 2,-0.3 61,-0.2 -10,-0.2 -0.953 24.8 137.6-116.6 138.9 -21.2 -42.0 6.2 47 49 A S E -D 35 0B 4 -12,-1.8 -12,-3.6 -2,-0.4 2,-0.3 -0.947 28.1-144.5-155.8-179.7 -21.2 -38.3 7.0 48 50 A Y E -D 34 0B 8 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.2 -0.982 4.6-140.4-147.7 159.9 -23.6 -35.7 8.3 49 51 A L E -D 33 0B 0 -16,-2.2 -16,-1.8 -2,-0.3 2,-0.5 -0.896 13.1-139.7-116.6 148.4 -24.6 -32.0 7.9 50 52 A F E -D 32 0B 10 -2,-0.3 -18,-0.2 -18,-0.2 3,-0.0 -0.947 11.7-170.2-106.9 127.4 -25.6 -29.5 10.6 51 53 A A - 0 0 2 -20,-3.0 2,-2.2 -2,-0.5 5,-0.3 0.449 23.1-143.0-101.2 -5.4 -28.4 -27.3 9.5 52 54 A Y S S+ 0 0 13 -21,-0.4 -23,-0.2 4,-0.1 -1,-0.1 -0.351 76.7 31.6 80.1 -52.3 -28.2 -24.9 12.5 53 55 A T S >> S- 0 0 43 -2,-2.2 3,-1.8 -26,-0.1 4,-0.7 -0.972 80.2-120.3-135.0 146.3 -32.0 -24.3 12.7 54 56 A P H >> S+ 0 0 66 0, 0.0 4,-0.6 0, 0.0 3,-0.6 0.758 107.6 74.4 -54.9 -21.7 -35.0 -26.5 11.9 55 57 A V H 34 S+ 0 0 25 1,-0.2 4,-0.3 2,-0.1 727,-0.2 0.824 103.6 36.4 -63.0 -30.1 -36.0 -23.9 9.3 56 58 A A H <> S+ 0 0 0 -3,-1.8 4,-2.3 -5,-0.3 -1,-0.2 0.524 95.6 90.9 -99.8 -6.9 -33.2 -25.0 7.0 57 59 A L H S+ 0 0 0 -4,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.899 108.7 48.5 -64.9 -40.8 -34.6 -27.7 2.4 60 62 A L H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.928 112.0 48.0 -69.4 -41.0 -31.1 -29.1 3.0 61 63 A K H X S+ 0 0 58 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.935 111.9 49.6 -59.3 -46.8 -32.2 -32.7 2.8 62 64 A Q H X S+ 0 0 34 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.899 108.1 56.2 -62.1 -39.6 -34.2 -32.0 -0.4 63 65 A L H X S+ 0 0 0 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.953 109.9 42.5 -59.5 -52.6 -31.2 -30.3 -1.8 64 66 A L H X S+ 0 0 0 -4,-2.3 4,-1.1 2,-0.2 -1,-0.2 0.887 110.8 56.4 -56.1 -45.3 -28.9 -33.4 -1.3 65 67 A D H >< S+ 0 0 51 -4,-2.3 3,-0.7 1,-0.2 4,-0.4 0.920 111.0 44.4 -59.1 -42.5 -31.7 -35.7 -2.5 66 68 A D H >< S+ 0 0 45 -4,-2.5 3,-0.6 1,-0.2 4,-0.2 0.773 108.2 58.3 -73.0 -26.0 -31.8 -33.7 -5.8 67 69 A M H >X S+ 0 0 0 -4,-1.8 3,-1.4 1,-0.2 4,-0.8 0.677 84.7 83.5 -70.2 -20.3 -28.0 -33.6 -6.0 68 70 A A H XX S+ 0 0 14 -4,-1.1 4,-2.4 -3,-0.7 3,-1.2 0.863 80.9 62.3 -52.3 -40.5 -28.0 -37.5 -6.0 69 71 A A H <4 S+ 0 0 67 -3,-0.6 -1,-0.3 -4,-0.4 -2,-0.1 0.797 102.0 52.6 -58.3 -29.1 -28.6 -37.5 -9.8 70 72 A M H <4 S+ 0 0 39 -3,-1.4 -1,-0.3 -4,-0.2 -2,-0.2 0.737 118.5 31.8 -78.0 -22.8 -25.3 -35.7 -10.3 71 73 A I H X< S+ 0 0 0 -3,-1.2 3,-2.1 -4,-0.8 -67,-0.3 0.731 85.8 101.2-110.1 -26.5 -23.2 -38.2 -8.3 72 74 A V T 3< S+ 0 0 8 -4,-2.4 -67,-0.2 1,-0.3 -33,-0.1 -0.414 94.4 19.8 -64.4 134.9 -24.6 -41.7 -8.6 73 75 A N T 3 S+ 0 0 61 -69,-3.7 -1,-0.3 1,-0.3 -68,-0.1 0.434 98.0 121.4 76.8 -0.4 -22.6 -43.7 -11.2 74 76 A E S < S- 0 0 78 -3,-2.1 -70,-2.9 -70,-0.1 -1,-0.3 -0.700 75.7 -95.2 -82.0 148.8 -19.6 -41.3 -10.8 75 77 A P B -A 3 0A 66 0, 0.0 2,-2.0 0, 0.0 -72,-0.3 -0.298 36.7-109.6 -57.0 145.7 -16.3 -42.8 -9.7 76 78 A L S S+ 0 0 11 -74,-2.9 -74,-0.1 -3,-0.0 -73,-0.1 -0.546 74.0 130.5 -76.2 82.4 -15.7 -42.6 -5.9 77 79 A A > - 0 0 36 -2,-2.0 4,-2.6 1,-0.1 3,-0.4 -0.841 42.8-162.9-141.6 91.2 -12.9 -39.9 -6.3 78 80 A P H > S+ 0 0 4 0, 0.0 4,-2.7 0, 0.0 5,-0.1 0.833 86.5 50.3 -52.7 -41.0 -13.7 -37.1 -3.9 79 81 A V H > S+ 0 0 72 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.877 114.2 41.9 -66.4 -44.6 -11.4 -34.6 -5.6 80 82 A S H > S+ 0 0 83 -3,-0.4 4,-2.0 2,-0.2 -1,-0.2 0.839 113.7 54.8 -72.5 -30.7 -12.7 -35.1 -9.1 81 83 A L H X S+ 0 0 5 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.944 106.9 50.0 -66.7 -43.8 -16.3 -35.2 -7.7 82 84 A E H X S+ 0 0 25 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.897 109.2 51.7 -57.3 -45.5 -15.7 -31.8 -6.0 83 85 A A H X S+ 0 0 58 -4,-1.7 4,-1.6 2,-0.2 -1,-0.2 0.915 110.1 49.8 -60.1 -40.2 -14.5 -30.3 -9.3 84 86 A M H X S+ 0 0 54 -4,-2.0 4,-2.9 2,-0.2 -2,-0.2 0.943 110.4 49.4 -64.4 -45.1 -17.6 -31.6 -11.0 85 87 A L H X S+ 0 0 3 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.904 107.5 54.0 -61.4 -43.4 -19.9 -30.1 -8.4 86 88 A A H < S+ 0 0 31 -4,-2.5 -1,-0.2 2,-0.2 -2,-0.2 0.849 112.2 46.0 -56.6 -37.8 -18.2 -26.7 -8.6 87 89 A K H >< S+ 0 0 115 -4,-1.6 3,-1.5 -3,-0.2 4,-0.3 0.936 109.9 51.6 -73.4 -44.7 -18.8 -26.7 -12.3 88 90 A R H 3< S+ 0 0 43 -4,-2.9 3,-0.3 1,-0.3 4,-0.3 0.837 117.3 40.2 -59.7 -31.3 -22.4 -27.9 -12.0 89 91 A F T 3X S+ 0 0 0 -4,-2.1 4,-1.9 -5,-0.2 -1,-0.3 0.249 82.6 112.6-104.5 15.0 -23.2 -25.1 -9.5 90 92 A C T <4 S+ 0 0 16 -3,-1.5 4,-0.2 1,-0.2 -1,-0.2 0.881 85.0 34.4 -46.9 -51.4 -21.0 -22.5 -11.4 91 93 A L T 4 S+ 0 0 24 -4,-0.3 -1,-0.2 -3,-0.3 -2,-0.1 0.869 117.1 50.2 -81.3 -38.5 -24.1 -20.4 -12.4 92 94 A A T 4 S- 0 0 8 -4,-0.3 -2,-0.2 1,-0.1 -1,-0.2 0.668 122.1 -86.9 -78.4 -22.4 -26.3 -20.9 -9.4 93 95 A G < - 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