==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 14-AUG-08 3E5P . COMPND 2 MOLECULE: ALANINE RACEMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROCOCCUS FAECALIS; . AUTHOR K.Y.HWANG,A.PRIYADARSHI,E.H.LEE,M.W.SUNG . 1112 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 43705.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 755 67.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 124 11.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 118 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 0.8 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 . 98 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 123 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 225 20.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 21 1.9 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 3 5 4 5 1 3 6 2 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 5 15 4 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 PARALLEL BRIDGES PER LADDER . 2 7 4 10 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 ANTIPARALLEL BRIDGES PER LADDER . 6 0 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 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 2 A V 0 0 48 0, 0.0 2,-0.5 0, 0.0 812,-0.1 0.000 360.0 360.0 360.0 119.6 36.3 -34.5 -3.2 2 3 A V - 0 0 49 810,-0.1 2,-2.3 1,-0.1 3,-0.3 -0.854 360.0-135.4 -98.7 123.9 32.8 -36.0 -3.1 3 4 A G > + 0 0 0 361,-2.2 3,-1.9 -2,-0.5 5,-0.4 -0.257 45.9 150.8 -77.0 58.1 31.3 -36.1 0.4 4 5 A W T 3 S+ 0 0 121 -2,-2.3 -1,-0.2 1,-0.3 361,-0.0 0.758 71.2 54.5 -58.1 -26.2 29.9 -39.7 0.1 5 6 A H T 3 S+ 0 0 57 -3,-0.3 828,-0.3 2,-0.1 -1,-0.3 0.418 90.5 88.9 -90.3 1.6 30.3 -40.1 3.9 6 7 A R S < S- 0 0 13 -3,-1.9 2,-2.2 2,-0.2 826,-0.1 -0.847 85.1-123.4-101.5 135.0 28.2 -37.1 4.7 7 8 A P S S+ 0 0 38 0, 0.0 2,-0.5 0, 0.0 -3,-0.1 0.032 80.6 107.0 -66.3 35.5 24.5 -37.5 5.1 8 9 A T + 0 0 0 -2,-2.2 2,-0.3 -5,-0.4 242,-0.3 -0.969 46.7 170.1-121.5 126.2 23.9 -34.8 2.5 9 10 A R E -A 249 0A 38 240,-1.8 240,-3.8 -2,-0.5 2,-0.5 -0.914 34.1-142.5-139.3 161.4 22.8 -35.7 -1.0 10 11 A L E -Ab 248 367A 0 356,-2.3 358,-3.1 -2,-0.3 2,-0.6 -0.983 22.6-157.1-119.5 117.9 21.5 -34.6 -4.4 11 12 A H E -Ab 247 368A 45 236,-2.8 236,-1.1 -2,-0.5 2,-0.6 -0.886 4.0-164.3-104.9 115.7 18.8 -36.8 -6.0 12 13 A I E -Ab 246 369A 4 356,-2.8 2,-1.3 -2,-0.6 358,-0.6 -0.864 9.4-151.8-101.0 117.3 18.4 -36.6 -9.7 13 14 A D >> + 0 0 48 232,-3.4 4,-1.5 -2,-0.6 3,-0.7 -0.708 16.6 178.4 -89.0 91.8 15.2 -38.2 -11.1 14 15 A T H 3> S+ 0 0 25 -2,-1.3 4,-2.8 1,-0.3 -1,-0.2 0.815 79.3 61.8 -63.1 -31.7 16.4 -39.2 -14.6 15 16 A Q H 3> S+ 0 0 117 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.855 103.5 53.0 -62.1 -33.5 12.9 -40.7 -15.4 16 17 A A H <> S+ 0 0 0 -3,-0.7 4,-2.6 2,-0.2 227,-0.3 0.933 107.1 48.2 -67.0 -48.7 11.7 -37.1 -14.9 17 18 A I H X S+ 0 0 0 -4,-1.5 4,-2.4 1,-0.2 -2,-0.2 0.947 112.6 51.9 -56.7 -46.4 14.2 -35.6 -17.3 18 19 A T H X S+ 0 0 19 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.909 110.0 46.5 -55.9 -48.8 13.1 -38.4 -19.8 19 20 A E H X S+ 0 0 85 -4,-2.4 4,-2.5 1,-0.2 5,-0.3 0.905 110.2 54.0 -63.0 -41.5 9.4 -37.6 -19.4 20 21 A N H X S+ 0 0 2 -4,-2.6 4,-1.4 206,-0.3 -1,-0.2 0.918 110.4 46.6 -59.2 -44.0 10.1 -33.9 -19.8 21 22 A V H X S+ 0 0 0 -4,-2.4 4,-2.6 205,-0.2 -1,-0.2 0.900 111.7 53.4 -65.4 -39.9 11.9 -34.5 -23.1 22 23 A Q H X S+ 0 0 85 -4,-2.3 4,-1.9 2,-0.2 5,-0.2 0.969 105.7 48.8 -59.4 -59.1 9.1 -36.9 -24.3 23 24 A K H X S+ 0 0 88 -4,-2.5 4,-1.6 1,-0.2 -1,-0.2 0.853 112.8 50.8 -53.4 -33.9 6.2 -34.5 -23.8 24 25 A E H < S+ 0 0 4 -4,-1.4 4,-0.5 -5,-0.3 3,-0.4 0.969 108.1 51.8 -66.9 -50.1 8.2 -31.9 -25.7 25 26 A C H < S+ 0 0 16 -4,-2.6 5,-0.3 1,-0.2 3,-0.2 0.776 109.6 51.5 -55.2 -29.7 8.9 -34.3 -28.5 26 27 A Q H < S+ 0 0 141 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.847 109.5 45.8 -79.1 -35.9 5.2 -35.1 -28.8 27 28 A R S < S+ 0 0 123 -4,-1.6 -1,-0.2 -3,-0.4 -2,-0.2 0.374 99.6 96.5 -87.8 6.5 4.0 -31.5 -29.0 28 29 A L S S- 0 0 20 -4,-0.5 3,-0.1 -3,-0.2 6,-0.0 -0.658 96.8-106.4 -94.3 150.4 6.7 -30.9 -31.5 29 30 A P - 0 0 99 0, 0.0 2,-3.1 0, 0.0 -1,-0.1 0.510 45.6-139.9 -53.9 -1.2 6.1 -31.1 -35.3 30 31 A E S S+ 0 0 130 -5,-0.3 4,-0.1 1,-0.2 -3,-0.0 -0.208 96.3 72.1 69.7 -52.3 8.0 -34.4 -35.0 31 32 A G S S+ 0 0 77 -2,-3.1 2,-0.3 2,-0.1 -1,-0.2 0.843 87.3 81.2 -57.5 -29.9 9.9 -33.8 -38.2 32 33 A T S S- 0 0 21 -7,-0.1 187,-0.3 185,-0.1 2,-0.2 -0.580 84.7-132.0 -77.4 135.8 11.7 -31.2 -36.1 33 34 A A E -f 219 0B 22 185,-2.3 187,-2.1 -2,-0.3 2,-0.6 -0.591 4.6-136.2 -94.1 155.4 14.5 -32.6 -33.9 34 35 A L E -f 220 0B 4 24,-0.4 26,-2.2 185,-0.2 2,-0.5 -0.934 14.9-166.8-112.2 117.6 15.1 -32.0 -30.3 35 36 A F E -f 221 0B 1 185,-2.9 187,-2.3 -2,-0.6 2,-0.7 -0.916 16.7-139.1-104.6 130.8 18.7 -31.4 -29.2 36 37 A A E -fg 222 62B 0 25,-2.4 27,-2.0 -2,-0.5 2,-0.7 -0.815 9.6-149.7 -93.3 112.1 19.3 -31.6 -25.5 37 38 A V E + g 0 63B 6 185,-1.8 27,-0.2 -2,-0.7 25,-0.1 -0.737 25.6 166.0 -84.4 116.3 21.7 -28.9 -24.2 38 39 A V > + 0 0 1 25,-2.2 4,-1.8 -2,-0.7 3,-0.2 -0.207 18.6 140.3-122.9 41.0 23.5 -30.4 -21.2 39 40 A K H > + 0 0 28 24,-0.3 4,-2.4 2,-0.2 3,-0.3 -0.089 55.0 47.2 -74.2-175.8 26.4 -28.0 -20.6 40 41 A A H > S- 0 0 9 1,-0.2 4,-1.6 2,-0.2 6,-0.2 0.886 141.3 -57.7 48.9 42.0 27.6 -26.9 -17.2 41 42 A N H 4>S- 0 0 22 -3,-0.2 5,-3.4 1,-0.2 3,-0.3 0.921 107.7 -43.4 56.4 51.9 27.5 -30.6 -16.2 42 43 A G H ><5S- 0 0 0 -4,-1.8 3,-2.2 -3,-0.3 -1,-0.2 0.903 108.0 -60.4 62.2 41.4 23.8 -31.1 -17.1 43 44 A Y H 3<5S- 0 0 17 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.858 107.5 -45.7 54.3 37.7 22.9 -27.8 -15.4 44 45 A G T 3<5S+ 0 0 5 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.176 132.0 90.3 93.7 -17.1 24.3 -29.2 -12.1 45 46 A H T < 5S- 0 0 1 -3,-2.2 -3,-0.2 -5,-0.1 -2,-0.1 0.630 105.5 -81.5 -86.0 -18.1 22.5 -32.6 -12.5 46 47 A G >< - 0 0 1 -5,-3.4 4,-1.5 -6,-0.2 -4,-0.3 0.389 29.9-130.8 113.9 110.4 25.3 -34.4 -14.4 47 48 A A H > S+ 0 0 3 2,-0.2 4,-2.6 3,-0.2 5,-0.2 0.916 101.1 41.7 -55.5 -55.0 26.0 -34.1 -18.1 48 49 A V H > S+ 0 0 41 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.970 115.4 46.6 -60.6 -59.4 26.2 -37.8 -19.0 49 50 A E H > S+ 0 0 61 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.775 116.1 49.6 -55.8 -26.8 23.4 -39.2 -16.9 50 51 A S H X S+ 0 0 0 -4,-1.5 4,-2.4 2,-0.2 -1,-0.2 0.903 110.2 48.2 -76.3 -47.3 21.2 -36.3 -18.3 51 52 A A H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.954 112.3 49.1 -57.3 -52.8 22.1 -36.9 -21.9 52 53 A K H X S+ 0 0 135 -4,-2.8 4,-1.8 1,-0.2 -1,-0.2 0.887 112.2 49.2 -54.1 -42.6 21.4 -40.6 -21.6 53 54 A A H X S+ 0 0 4 -4,-1.2 4,-0.9 -5,-0.3 -1,-0.2 0.862 110.4 50.4 -67.3 -36.8 18.1 -39.8 -20.0 54 55 A A H <>S+ 0 0 0 -4,-2.4 5,-3.0 2,-0.2 4,-0.4 0.768 106.4 55.3 -73.2 -27.6 17.2 -37.3 -22.7 55 56 A K H ><5S+ 0 0 99 -4,-2.0 3,-1.5 3,-0.2 -2,-0.2 0.932 105.2 51.0 -70.7 -43.5 18.0 -39.8 -25.4 56 57 A K H 3<5S+ 0 0 144 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.820 110.6 53.9 -59.5 -28.9 15.6 -42.4 -24.0 57 58 A G T 3<5S- 0 0 6 -4,-0.9 -1,-0.3 -5,-0.2 -2,-0.2 0.567 133.3 -85.0 -83.7 -11.0 13.2 -39.5 -24.1 58 59 A G T < 5S+ 0 0 34 -3,-1.5 -24,-0.4 -4,-0.4 -3,-0.2 0.332 74.3 146.5 127.0 -9.7 13.6 -38.7 -27.7 59 60 A A < - 0 0 2 -5,-3.0 -1,-0.3 -8,-0.1 -24,-0.2 -0.370 22.1-175.9 -61.3 135.3 16.6 -36.4 -28.0 60 61 A T + 0 0 72 -26,-2.2 2,-0.3 1,-0.1 -25,-0.2 0.019 64.9 20.0-122.0 27.8 18.6 -37.0 -31.2 61 62 A G - 0 0 0 -27,-0.4 -25,-2.4 19,-0.1 2,-0.3 -0.941 69.3-126.1-179.5 164.5 21.5 -34.6 -30.6 62 63 A F E -gh 36 82B 1 19,-2.8 21,-3.5 -2,-0.3 2,-0.5 -0.979 4.6-152.3-135.6 146.1 23.4 -32.8 -27.9 63 64 A C E +gh 37 83B 0 -27,-2.0 -25,-2.2 -2,-0.3 -24,-0.3 -0.956 19.8 170.9-119.2 125.0 24.5 -29.2 -27.0 64 65 A V E - h 0 84B 1 19,-2.7 21,-3.0 -2,-0.5 22,-0.2 -0.748 29.0-146.6-123.3 166.2 27.5 -28.4 -24.9 65 66 A A S S+ 0 0 1 -2,-0.3 21,-0.4 19,-0.2 2,-0.4 0.735 79.4 49.9-104.9 -32.8 29.4 -25.2 -24.1 66 67 A L S > S- 0 0 12 1,-0.1 4,-2.4 19,-0.1 3,-0.2 -0.870 70.3-134.5-115.4 144.8 32.9 -26.4 -23.9 67 68 A L H > S+ 0 0 8 -2,-0.4 4,-2.0 1,-0.2 5,-0.2 0.917 112.8 56.0 -53.5 -43.9 35.1 -28.6 -26.1 68 69 A D H > S+ 0 0 10 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.880 105.8 50.3 -56.3 -41.3 36.1 -30.4 -22.9 69 70 A E H > S+ 0 0 10 -3,-0.2 4,-1.9 1,-0.2 3,-0.4 0.930 107.3 52.9 -65.3 -44.6 32.4 -31.1 -22.2 70 71 A A H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.871 108.3 51.7 -58.3 -37.7 31.9 -32.5 -25.7 71 72 A I H X S+ 0 0 18 -4,-2.0 4,-2.6 2,-0.2 -1,-0.2 0.815 103.6 57.5 -70.3 -29.6 34.9 -34.9 -25.1 72 73 A E H < S+ 0 0 38 -4,-1.4 4,-0.5 -3,-0.4 -1,-0.2 0.947 108.4 48.0 -63.8 -45.6 33.4 -36.1 -21.9 73 74 A L H ><>S+ 0 0 0 -4,-1.9 5,-2.0 2,-0.2 3,-1.0 0.935 113.2 45.7 -59.9 -50.8 30.3 -37.1 -23.8 74 75 A R H ><5S+ 0 0 38 -4,-2.2 3,-3.0 1,-0.3 -2,-0.2 0.965 110.8 51.6 -58.4 -55.3 32.2 -38.9 -26.6 75 76 A E T 3<5S+ 0 0 147 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.619 105.7 60.3 -59.4 -8.4 34.5 -40.7 -24.2 76 77 A A T < 5S- 0 0 54 -3,-1.0 -1,-0.3 -4,-0.5 -2,-0.2 0.399 126.6 -96.6 -98.8 0.1 31.2 -41.8 -22.4 77 78 A G T < 5S+ 0 0 48 -3,-3.0 2,-0.6 1,-0.3 -3,-0.2 0.448 73.1 145.1 102.3 0.3 29.9 -43.6 -25.5 78 79 A V < + 0 0 21 -5,-2.0 -1,-0.3 1,-0.2 -2,-0.1 -0.645 17.0 173.2 -77.9 115.8 27.6 -40.9 -27.0 79 80 A Q + 0 0 172 -2,-0.6 -1,-0.2 2,-0.1 3,-0.1 0.386 45.1 105.2-101.0 -0.1 27.8 -41.2 -30.8 80 81 A D S S- 0 0 30 1,-0.2 -19,-0.1 -19,-0.0 2,-0.1 -0.257 88.4 -72.3 -76.3 168.5 25.1 -38.7 -31.6 81 82 A P - 0 0 21 0, 0.0 -19,-2.8 0, 0.0 2,-0.5 -0.397 47.1-161.9 -63.5 133.4 25.9 -35.2 -32.9 82 83 A I E -h 62 0B 0 18,-0.3 20,-2.3 -21,-0.2 2,-0.6 -0.973 2.2-158.9-121.3 117.1 27.4 -32.9 -30.3 83 84 A L E -hi 63 102B 1 -21,-3.5 -19,-2.7 -2,-0.5 2,-0.7 -0.853 9.1-147.6-100.9 124.0 27.3 -29.2 -30.9 84 85 A I E -hi 64 103B 1 18,-2.2 20,-0.9 -2,-0.6 -19,-0.2 -0.804 10.1-160.4 -87.5 115.9 29.7 -26.9 -29.1 85 86 A L E + 0 0 29 -21,-3.0 -20,-0.2 -2,-0.7 2,-0.2 0.610 67.3 62.2 -74.8 -12.9 27.8 -23.7 -28.7 86 87 A S E S- 0 0 12 -21,-0.4 18,-0.8 -22,-0.2 2,-0.4 -0.485 98.3 -86.1-105.1 178.0 30.8 -21.4 -28.2 87 88 A V E - i 0 104B 35 -2,-0.2 2,-0.5 16,-0.1 18,-0.1 -0.702 41.1-141.5 -85.1 136.4 33.7 -20.6 -30.4 88 89 A V - 0 0 8 16,-0.5 662,-0.1 -2,-0.4 5,-0.1 -0.879 25.1-105.6-102.7 125.7 36.6 -23.1 -30.2 89 90 A D > - 0 0 83 -2,-0.5 3,-2.4 660,-0.3 4,-0.1 -0.174 30.3-120.4 -48.7 133.0 40.1 -21.8 -30.3 90 91 A L G > S+ 0 0 54 1,-0.3 3,-2.4 2,-0.2 -1,-0.1 0.826 107.1 69.8 -44.0 -44.5 41.7 -22.6 -33.7 91 92 A A G 3 S+ 0 0 60 1,-0.3 -1,-0.3 2,-0.1 4,-0.1 0.602 96.2 55.3 -55.1 -11.9 44.5 -24.7 -32.2 92 93 A Y G X> S+ 0 0 74 -3,-2.4 4,-1.5 1,-0.2 3,-0.5 0.225 70.1 108.2-108.7 14.2 41.9 -27.4 -31.2 93 94 A V H <> S+ 0 0 1 -3,-2.4 4,-2.3 1,-0.2 5,-0.2 0.870 74.4 60.0 -56.7 -40.7 40.5 -27.9 -34.7 94 95 A P H 3> S+ 0 0 63 0, 0.0 4,-3.1 0, 0.0 -1,-0.2 0.890 103.6 51.4 -57.1 -37.7 42.2 -31.4 -34.9 95 96 A L H <> S+ 0 0 34 -3,-0.5 4,-2.9 2,-0.2 5,-0.2 0.901 105.1 53.8 -67.4 -41.7 40.3 -32.5 -31.9 96 97 A L H X>S+ 0 0 0 -4,-1.5 5,-1.8 1,-0.2 4,-0.5 0.971 113.9 44.7 -53.7 -51.3 36.9 -31.4 -33.3 97 98 A I H ><5S+ 0 0 30 -4,-2.3 3,-0.9 3,-0.2 -2,-0.2 0.927 111.2 53.7 -56.6 -49.5 37.9 -33.6 -36.3 98 99 A Q H 3<5S+ 0 0 134 -4,-3.1 -2,-0.2 1,-0.3 -1,-0.2 0.948 121.4 28.8 -52.6 -57.2 39.1 -36.4 -34.0 99 100 A Y H 3<5S- 0 0 56 -4,-2.9 -1,-0.3 -5,-0.1 -2,-0.2 0.317 108.6-124.4 -88.3 8.5 35.8 -36.7 -32.0 100 101 A D T <<5 + 0 0 41 -3,-0.9 2,-0.4 -4,-0.5 -18,-0.3 0.955 47.6 172.9 44.5 72.6 33.8 -35.4 -35.0 101 102 A L < - 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