==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE/ISOMERASE INHIBITOR 21-JUN-12 4FP1 . COMPND 2 MOLECULE: MANDELATE RACEMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS PUTIDA; . AUTHOR A.D.LIETZAN,M.ST.MAURICE . 714 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24289.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 532 74.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 60 8.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 10.4 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 55 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 74 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 237 33.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 2.0 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 0 0 1 1 5 0 2 0 1 3 6 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 8 2 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 0 PARALLEL BRIDGES PER LADDER . 6 2 4 0 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 2 2 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 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 0 138 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -57.7 -13.6 -48.8 -50.5 2 4 A V - 0 0 37 74,-0.1 74,-2.8 39,-0.0 2,-0.3 -0.930 360.0-169.5-103.6 129.0 -15.7 -47.9 -47.4 3 5 A L B -A 75 0A 61 -2,-0.5 37,-2.5 72,-0.3 2,-0.4 -0.820 28.4-112.9-114.2 149.7 -19.0 -46.0 -48.2 4 6 A I E +B 39 0B 0 70,-2.8 69,-3.6 67,-0.3 35,-0.3 -0.705 35.2 177.1 -73.4 127.5 -21.5 -44.2 -46.0 5 7 A T E + 0 0 66 33,-2.5 2,-0.3 -2,-0.4 34,-0.2 0.473 55.7 3.2-115.8 -7.7 -24.7 -46.3 -46.2 6 8 A G E -B 38 0B 20 32,-1.3 32,-1.4 65,-0.1 2,-0.4 -0.966 48.3-149.6-169.8 158.8 -27.1 -44.4 -43.9 7 9 A L E -B 37 0B 28 -2,-0.3 2,-0.4 30,-0.2 30,-0.2 -0.979 16.9-175.6-134.6 121.0 -27.7 -41.4 -41.6 8 10 A R E -B 36 0B 134 28,-2.9 28,-2.7 -2,-0.4 2,-0.4 -0.969 2.8-171.2-117.3 135.8 -29.9 -41.6 -38.6 9 11 A T E -B 35 0B 9 -2,-0.4 2,-0.4 26,-0.2 26,-0.2 -0.968 6.3-171.2-124.5 144.4 -30.8 -38.7 -36.3 10 12 A R E -B 34 0B 15 24,-1.9 24,-3.1 -2,-0.4 2,-0.5 -0.979 13.7-147.9-133.7 120.1 -32.6 -38.5 -33.0 11 13 A A E +B 33 0B 2 -2,-0.4 346,-2.3 346,-0.4 2,-0.3 -0.766 26.3 173.9 -86.6 128.2 -33.7 -35.2 -31.4 12 14 A V E -BC 32 356B 0 20,-2.7 20,-2.3 -2,-0.5 2,-0.5 -0.940 31.1-149.3-131.1 152.5 -33.6 -35.4 -27.6 13 15 A N E -B 31 0B 43 342,-2.1 -2,-0.0 -2,-0.3 20,-0.0 -0.960 35.6-162.7-117.6 106.6 -34.1 -32.9 -24.7 14 16 A V E -B 30 0B 1 16,-2.8 16,-2.5 -2,-0.5 2,-0.2 -0.609 15.8-104.3-107.7 149.7 -31.9 -34.3 -22.0 15 17 A P - 0 0 55 0, 0.0 2,-0.4 0, 0.0 307,-0.3 -0.504 25.2-172.4 -76.0 137.8 -31.6 -33.7 -18.2 16 18 A L - 0 0 32 12,-0.4 303,-0.1 -2,-0.2 304,-0.0 -0.998 22.3-143.5-118.9 123.0 -29.0 -31.7 -16.5 17 19 A A S S+ 0 0 93 -2,-0.4 -1,-0.1 1,-0.2 0, 0.0 0.862 96.9 36.1 -42.2 -44.5 -28.8 -31.8 -12.7 18 20 A Y S S- 0 0 90 -3,-0.0 -1,-0.2 120,-0.0 11,-0.0 -0.936 88.0-134.3-129.8 105.7 -27.8 -28.2 -12.8 19 21 A P - 0 0 45 0, 0.0 2,-1.5 0, 0.0 9,-0.2 -0.293 28.0-112.7 -52.5 139.0 -29.4 -25.9 -15.4 20 22 A V E -E 27 0C 17 7,-2.5 7,-2.8 119,-0.1 2,-0.2 -0.614 36.5-169.4 -86.2 87.7 -26.9 -23.6 -17.2 21 23 A H E +E 26 0C 63 -2,-1.5 119,-1.7 5,-0.3 2,-0.3 -0.562 9.7 176.9 -67.5 136.6 -27.8 -20.2 -16.1 22 24 A T E > -E 25 0C 10 3,-1.1 3,-1.5 -2,-0.2 144,-0.1 -0.930 46.1-105.2-135.2 167.2 -26.0 -17.4 -17.9 23 25 A A T 3 S+ 0 0 35 142,-0.5 3,-0.1 -2,-0.3 172,-0.1 0.686 123.0 42.9 -59.1 -19.7 -26.1 -13.6 -17.9 24 26 A V T 3 S- 0 0 37 1,-0.4 -1,-0.3 171,-0.0 2,-0.2 0.225 129.8 -44.8-115.4 13.2 -28.1 -13.8 -21.2 25 27 A G E < -E 22 0C 37 -3,-1.5 -3,-1.1 2,-0.0 2,-0.4 -0.642 61.2 -81.9 139.6 161.2 -30.6 -16.6 -20.4 26 28 A T E -E 21 0C 82 -5,-0.2 2,-0.8 -2,-0.2 -5,-0.3 -0.809 17.5-155.5 -96.9 134.5 -30.9 -20.1 -18.9 27 29 A V E +E 20 0C 16 -7,-2.8 -7,-2.5 -2,-0.4 3,-0.1 -0.882 26.4 171.2 -95.9 92.3 -30.1 -23.3 -20.8 28 30 A G + 0 0 34 -2,-0.8 -12,-0.4 -9,-0.2 2,-0.3 0.708 61.8 16.8 -84.1 -20.3 -32.4 -25.5 -18.6 29 31 A T S S- 0 0 62 -14,-0.1 -1,-0.1 -3,-0.1 290,-0.0 -0.984 83.0-111.6-147.4 152.1 -32.3 -28.7 -20.6 30 32 A A E -B 14 0B 0 -16,-2.5 -16,-2.8 -2,-0.3 2,-0.7 -0.774 22.4-158.1 -94.7 111.8 -29.9 -29.9 -23.3 31 33 A P E +B 13 0B 0 0, 0.0 20,-2.9 0, 0.0 21,-0.4 -0.781 26.5 170.8 -83.9 115.9 -31.4 -30.1 -26.8 32 34 A L E -BD 12 50B 0 -20,-2.3 -20,-2.7 -2,-0.7 2,-0.5 -0.888 33.8-144.1-123.9 152.3 -29.2 -32.5 -28.7 33 35 A V E -BD 11 49B 0 16,-1.8 16,-2.1 -2,-0.3 2,-0.4 -0.976 21.4-150.8-110.4 121.0 -29.3 -34.3 -32.1 34 36 A L E -BD 10 48B 0 -24,-3.1 -24,-1.9 -2,-0.5 2,-0.4 -0.736 13.6-154.3 -94.0 135.4 -27.8 -37.7 -31.8 35 37 A I E -BD 9 47B 0 12,-3.0 12,-1.8 -2,-0.4 2,-0.5 -0.926 16.4-174.5-121.2 130.5 -26.2 -39.0 -35.0 36 38 A D E -BD 8 46B 16 -28,-2.7 -28,-2.9 -2,-0.4 2,-0.7 -0.984 8.0-165.5-121.1 121.0 -25.6 -42.5 -36.3 37 39 A L E -BD 7 45B 0 8,-3.0 8,-2.8 -2,-0.5 -30,-0.2 -0.885 11.0-154.1-110.9 102.8 -23.6 -42.9 -39.5 38 40 A A E -BD 6 44B 31 -32,-1.4 -33,-2.5 -2,-0.7 -32,-1.3 -0.458 13.8-165.4 -76.1 151.4 -23.9 -46.3 -41.0 39 41 A T E > -B 4 0B 9 4,-0.8 3,-1.8 -35,-0.3 -35,-0.2 -0.922 37.4-115.7-135.8 163.1 -21.2 -47.7 -43.3 40 42 A S T 3 S+ 0 0 66 -37,-2.5 -36,-0.1 -2,-0.3 -1,-0.0 0.552 115.8 63.7 -71.9 -11.4 -20.4 -50.5 -45.8 41 43 A A T 3 S- 0 0 51 -38,-0.3 -1,-0.3 2,-0.2 2,-0.2 0.393 112.9-121.5 -84.8 -2.4 -17.9 -51.7 -43.2 42 44 A G S < S+ 0 0 58 -3,-1.8 -2,-0.1 1,-0.3 -3,-0.0 -0.046 76.7 116.7 88.3 -34.8 -20.7 -52.4 -40.8 43 45 A V - 0 0 41 -2,-0.2 -4,-0.8 69,-0.1 2,-0.5 -0.320 58.1-140.5 -63.2 155.3 -19.4 -50.1 -38.1 44 46 A V E -D 38 0B 51 -6,-0.2 2,-0.3 -3,-0.1 -6,-0.2 -0.981 7.6-137.3-123.3 122.8 -21.5 -47.1 -37.2 45 47 A G E -D 37 0B 0 -8,-2.8 -8,-3.0 -2,-0.5 2,-0.4 -0.565 21.1-157.1 -76.0 142.5 -20.0 -43.7 -36.5 46 48 A H E +D 36 0B 27 -2,-0.3 2,-0.3 62,-0.2 -10,-0.2 -0.951 26.4 135.2-121.7 138.9 -21.5 -41.8 -33.6 47 49 A S E -D 35 0B 5 -12,-1.8 -12,-3.0 -2,-0.4 2,-0.3 -0.936 28.7-144.6-157.4-177.4 -21.6 -38.1 -32.8 48 50 A Y E -D 34 0B 9 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.2 -0.983 4.7-139.0-151.2 163.2 -24.0 -35.5 -31.6 49 51 A L E -D 33 0B 0 -16,-2.1 -16,-1.8 -2,-0.3 2,-0.5 -0.898 12.6-138.4-118.5 150.5 -24.9 -31.8 -32.0 50 52 A F E -D 32 0B 13 -2,-0.3 -18,-0.2 -18,-0.2 3,-0.0 -0.958 9.9-168.0-107.0 128.6 -25.9 -29.3 -29.4 51 53 A A - 0 0 1 -20,-2.9 2,-2.7 -2,-0.5 5,-0.3 0.462 20.9-146.3 -95.8 -3.0 -28.8 -27.0 -30.5 52 54 A Y S S+ 0 0 18 -21,-0.4 -1,-0.1 3,-0.1 -20,-0.1 -0.235 77.9 33.2 71.7 -49.7 -28.4 -24.4 -27.6 53 55 A T S > S- 0 0 32 -2,-2.7 3,-1.9 -23,-0.1 4,-0.4 -0.994 80.3-124.9-135.7 140.8 -32.1 -23.7 -27.4 54 56 A P G >> S+ 0 0 70 0, 0.0 3,-1.0 0, 0.0 4,-0.6 0.738 105.9 75.3 -59.0 -18.4 -35.0 -26.0 -28.1 55 57 A V G 34 S+ 0 0 28 1,-0.2 4,-0.3 2,-0.1 369,-0.2 0.799 102.8 38.3 -57.6 -31.5 -36.2 -23.4 -30.6 56 58 A A G <> S+ 0 0 0 -3,-1.9 4,-2.2 -5,-0.3 -1,-0.2 0.468 94.1 90.3 -96.0 -5.7 -33.5 -24.6 -33.0 57 59 A L H <> S+ 0 0 3 -3,-1.0 4,-2.2 -4,-0.4 5,-0.2 0.944 89.1 40.1 -66.5 -54.2 -33.7 -28.4 -32.2 58 60 A K H X S+ 0 0 100 -4,-0.6 4,-2.6 1,-0.2 -1,-0.2 0.878 115.6 53.4 -63.2 -35.5 -36.3 -29.6 -34.8 59 61 A S H > S+ 0 0 0 -4,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.895 109.0 48.7 -63.1 -43.9 -34.8 -27.3 -37.5 60 62 A L H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.920 111.9 48.5 -65.1 -42.1 -31.3 -28.8 -37.0 61 63 A K H X S+ 0 0 54 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.933 112.7 48.4 -63.2 -45.2 -32.6 -32.3 -37.1 62 64 A Q H X S+ 0 0 52 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.903 109.7 52.6 -63.2 -40.0 -34.5 -31.6 -40.3 63 65 A L H X S+ 0 0 0 -4,-2.4 4,-1.7 2,-0.2 -1,-0.2 0.940 111.0 46.2 -60.9 -47.3 -31.5 -30.0 -41.9 64 66 A L H X S+ 0 0 0 -4,-2.3 4,-1.1 2,-0.2 -2,-0.2 0.917 110.2 53.9 -61.0 -44.6 -29.3 -33.0 -41.1 65 67 A D H >< S+ 0 0 54 -4,-2.8 3,-0.6 1,-0.2 4,-0.4 0.917 111.8 45.2 -56.1 -43.0 -32.0 -35.4 -42.4 66 68 A D H >< S+ 0 0 45 -4,-2.3 3,-0.7 1,-0.2 4,-0.3 0.799 107.2 58.6 -71.4 -26.6 -32.1 -33.4 -45.7 67 69 A M H >X S+ 0 0 0 -4,-1.7 3,-1.6 1,-0.2 4,-0.7 0.703 85.1 82.5 -73.5 -21.1 -28.3 -33.3 -45.9 68 70 A A H XX S+ 0 0 19 -4,-1.1 4,-2.4 -3,-0.6 3,-1.3 0.874 80.8 64.4 -51.7 -39.3 -28.3 -37.2 -45.8 69 71 A A H <4 S+ 0 0 88 -3,-0.7 -1,-0.3 -4,-0.4 -2,-0.2 0.806 99.7 52.6 -57.0 -31.2 -29.0 -37.1 -49.5 70 72 A M H <4 S+ 0 0 32 -3,-1.6 -1,-0.3 -4,-0.3 -2,-0.2 0.705 117.8 33.2 -76.1 -23.6 -25.6 -35.5 -50.2 71 73 A I H X< S+ 0 0 0 -3,-1.3 3,-2.1 -4,-0.7 -67,-0.3 0.691 83.9 104.6-112.2 -25.1 -23.5 -38.0 -48.2 72 74 A V T 3< S+ 0 0 47 -4,-2.4 -67,-0.2 1,-0.3 -65,-0.0 -0.426 93.5 17.1 -64.7 138.8 -25.0 -41.5 -48.5 73 75 A N T 3 S+ 0 0 109 -69,-3.6 -1,-0.3 1,-0.3 -68,-0.1 0.375 98.6 120.9 71.8 2.7 -23.0 -43.6 -51.0 74 76 A E S < S- 0 0 81 -3,-2.1 -70,-2.8 -70,-0.2 -1,-0.3 -0.647 75.4 -93.1 -83.4 152.5 -20.0 -41.2 -50.7 75 77 A P B -A 3 0A 63 0, 0.0 2,-2.1 0, 0.0 -72,-0.3 -0.320 36.2-109.4 -60.3 148.0 -16.7 -42.7 -49.5 76 78 A L S S+ 0 0 11 -74,-2.8 -74,-0.1 4,-0.1 -73,-0.1 -0.573 75.4 129.5 -77.2 74.5 -16.0 -42.4 -45.7 77 79 A A > - 0 0 36 -2,-2.1 4,-2.6 1,-0.1 3,-0.2 -0.858 41.2-167.1-133.9 91.7 -13.3 -39.9 -46.3 78 80 A P H > S+ 0 0 5 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.830 83.9 52.2 -59.7 -37.3 -14.1 -37.0 -43.9 79 81 A V H > S+ 0 0 75 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.934 114.7 43.1 -64.3 -42.3 -11.7 -34.4 -45.5 80 82 A S H > S+ 0 0 81 -3,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.907 112.8 52.8 -69.0 -38.5 -13.1 -35.0 -48.9 81 83 A L H X S+ 0 0 7 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.884 108.0 52.1 -60.3 -42.5 -16.7 -35.0 -47.6 82 84 A E H X S+ 0 0 24 -4,-2.5 4,-2.6 -5,-0.2 -1,-0.2 0.907 108.5 49.2 -62.9 -43.8 -16.1 -31.7 -45.9 83 85 A A H X S+ 0 0 58 -4,-1.8 4,-1.8 2,-0.2 -1,-0.2 0.898 111.2 50.8 -60.9 -41.1 -14.8 -30.1 -49.2 84 86 A M H X S+ 0 0 47 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.937 111.5 46.6 -62.7 -44.6 -17.9 -31.4 -51.0 85 87 A L H X S+ 0 0 2 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.904 109.0 55.2 -66.1 -38.5 -20.3 -30.0 -48.4 86 88 A A H < S+ 0 0 31 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.895 112.6 43.4 -60.7 -38.8 -18.4 -26.6 -48.4 87 89 A K H >< S+ 0 0 69 -4,-1.8 3,-1.4 1,-0.2 4,-0.3 0.911 110.7 54.3 -71.5 -44.1 -19.0 -26.4 -52.2 88 90 A R H 3< S+ 0 0 84 -4,-2.7 3,-0.3 1,-0.3 4,-0.3 0.815 116.1 39.0 -60.1 -30.8 -22.6 -27.6 -52.0 89 91 A F T 3X S+ 0 0 0 -4,-1.9 4,-2.5 -5,-0.2 -1,-0.3 0.261 80.5 112.5-109.4 18.5 -23.4 -24.8 -49.5 90 92 A C T <4 S+ 0 0 16 -3,-1.4 4,-0.2 1,-0.2 -1,-0.2 0.824 86.1 37.6 -53.4 -44.5 -21.3 -22.1 -51.1 91 93 A L T 4 S+ 0 0 28 -4,-0.3 -1,-0.2 -3,-0.3 -2,-0.1 0.897 116.3 49.0 -80.7 -43.4 -24.4 -20.1 -52.1 92 94 A A T 4 S- 0 0 7 -4,-0.3 -2,-0.2 1,-0.1 -1,-0.1 0.844 123.2 -93.9 -64.9 -35.1 -26.6 -20.7 -49.1 93 95 A G < - 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