==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 25-FEB-11 3QVJ . COMPND 2 MOLECULE: PUTATIVE HYDANTOIN RACEMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE SUBSP. PNEUMONIA . AUTHOR J.B.FRENCH,D.B.NEAU,S.E.EALICK . 490 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21061.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 347 70.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 62 12.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 0 0.0 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 . 36 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 176 35.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.6 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 0 0 2 2 0 0 2 2 0 4 0 2 0 0 0 1 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 2 4 2 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 . 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 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 S 0 0 141 0, 0.0 2,-0.5 0, 0.0 30,-0.2 0.000 360.0 360.0 360.0 -41.0 21.3 49.2 -36.7 2 4 A V E -a 31 0A 27 28,-3.0 30,-3.5 2,-0.0 2,-0.5 -0.979 360.0-164.3-119.3 123.7 24.3 47.2 -35.7 3 5 A R E -a 32 0A 78 -2,-0.5 68,-2.5 28,-0.2 69,-1.0 -0.935 4.5-171.9-113.1 120.2 23.9 43.6 -34.4 4 6 A I E -ab 33 72A 0 28,-2.8 30,-2.6 -2,-0.5 2,-0.8 -0.947 15.0-146.7-116.4 116.0 26.8 41.9 -32.5 5 7 A Q E -ab 34 73A 0 67,-2.6 69,-2.4 -2,-0.5 2,-0.8 -0.721 12.8-162.6 -80.9 110.3 26.6 38.3 -31.5 6 8 A V E -ab 35 74A 1 28,-2.0 30,-2.6 -2,-0.8 2,-0.7 -0.867 10.3-158.5 -98.9 109.7 28.5 37.9 -28.3 7 9 A I E -ab 36 75A 0 67,-2.9 69,-3.2 -2,-0.8 30,-0.2 -0.812 13.9-158.5 -99.5 112.1 29.3 34.2 -27.9 8 10 A N - 0 0 1 28,-3.2 69,-0.1 -2,-0.7 8,-0.1 -0.820 12.8-155.0 -78.1 114.2 30.0 32.7 -24.5 9 11 A P S S+ 0 0 1 0, 0.0 33,-0.4 0, 0.0 2,-0.2 0.643 72.5 72.0 -71.6 -16.5 31.9 29.5 -25.6 10 12 A N S S- 0 0 5 66,-0.1 -2,-0.1 2,-0.1 34,-0.1 -0.595 86.8-123.0 -94.0 165.6 31.0 27.7 -22.3 11 13 A T + 0 0 18 31,-2.4 2,-0.6 -2,-0.2 33,-0.1 0.435 67.8 123.7 -89.7 0.7 27.5 26.5 -21.4 12 14 A S > - 0 0 0 31,-0.6 4,-2.1 30,-0.3 5,-0.1 -0.503 44.3-164.9 -70.0 113.0 27.1 28.5 -18.2 13 15 A L H > S+ 0 0 33 -2,-0.6 4,-1.8 1,-0.2 -1,-0.2 0.877 90.1 59.3 -61.3 -39.7 24.0 30.6 -18.3 14 16 A A H > S+ 0 0 2 475,-0.3 4,-1.6 1,-0.2 -1,-0.2 0.919 108.7 42.3 -54.1 -48.7 25.3 32.5 -15.3 15 17 A X H > S+ 0 0 3 475,-0.3 4,-2.8 1,-0.2 -1,-0.2 0.855 108.0 60.1 -71.7 -34.7 28.5 33.6 -17.2 16 18 A T H X S+ 0 0 8 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.855 106.5 48.9 -56.2 -37.4 26.5 34.3 -20.3 17 19 A E H X S+ 0 0 88 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.884 110.9 48.0 -71.7 -42.0 24.6 36.9 -18.3 18 20 A T H X S+ 0 0 22 -4,-1.6 4,-1.9 2,-0.2 -2,-0.2 0.929 116.2 45.3 -59.6 -47.7 27.7 38.5 -16.8 19 21 A I H X S+ 0 0 1 -4,-2.8 4,-2.1 2,-0.2 -2,-0.2 0.910 112.8 49.4 -63.9 -46.8 29.2 38.6 -20.3 20 22 A G H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.880 110.7 50.8 -62.0 -40.6 26.1 40.0 -22.0 21 23 A A H X S+ 0 0 45 -4,-2.2 4,-1.7 2,-0.2 -1,-0.2 0.889 110.0 49.0 -65.1 -41.2 25.7 42.7 -19.3 22 24 A A H X S+ 0 0 12 -4,-1.9 4,-0.7 1,-0.2 -2,-0.2 0.875 112.2 50.1 -65.9 -37.6 29.4 43.9 -19.8 23 25 A A H >X S+ 0 0 0 -4,-2.1 4,-0.7 1,-0.2 3,-0.5 0.902 111.7 46.6 -64.4 -44.8 28.8 43.9 -23.6 24 26 A R H 3< S+ 0 0 129 -4,-2.2 3,-0.2 1,-0.2 -2,-0.2 0.798 102.4 65.1 -70.7 -29.9 25.6 46.0 -23.3 25 27 A A H 3< S+ 0 0 76 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.778 113.4 30.4 -67.4 -28.2 27.1 48.6 -20.9 26 28 A V H << S+ 0 0 43 -4,-0.7 -1,-0.2 -3,-0.5 -2,-0.2 0.463 90.0 125.6-108.1 -5.1 29.7 49.9 -23.4 27 29 A A < - 0 0 26 -4,-0.7 3,-0.1 -3,-0.2 182,-0.0 -0.263 61.4-119.5 -59.1 137.7 27.7 49.3 -26.6 28 30 A A > - 0 0 35 1,-0.2 3,-2.0 2,-0.1 -1,-0.1 -0.309 42.9 -78.6 -71.5 158.8 27.3 52.4 -28.8 29 31 A P T 3 S+ 0 0 136 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 -0.351 121.9 27.8 -55.8 139.6 23.8 53.7 -29.6 30 32 A G T 3 S+ 0 0 46 1,-0.3 -28,-3.0 -3,-0.1 2,-0.5 0.343 93.1 120.9 88.2 -7.5 22.2 51.6 -32.4 31 33 A T E < -a 2 0A 25 -3,-2.0 2,-0.5 -30,-0.2 -1,-0.3 -0.813 46.2-161.4 -91.7 124.8 24.1 48.5 -31.4 32 34 A E E -a 3 0A 95 -30,-3.5 -28,-2.8 -2,-0.5 2,-0.5 -0.917 8.9-145.7-103.8 129.6 22.1 45.4 -30.3 33 35 A I E -a 4 0A 17 -2,-0.5 2,-0.7 -30,-0.2 -28,-0.2 -0.818 7.5-164.4 -93.9 128.2 23.9 42.7 -28.3 34 36 A L E -a 5 0A 37 -30,-2.6 -28,-2.0 -2,-0.5 2,-0.6 -0.883 11.7-162.8-108.7 95.4 22.9 39.1 -28.9 35 37 A A E +a 6 0A 38 -2,-0.7 2,-0.2 -30,-0.2 -28,-0.2 -0.719 23.5 160.4 -83.9 115.1 24.4 37.2 -25.9 36 38 A V E -a 7 0A 34 -30,-2.6 -28,-3.2 -2,-0.6 25,-0.0 -0.794 25.6-165.6-130.7 168.7 24.5 33.5 -26.7 37 39 A C - 0 0 29 -2,-0.2 -26,-0.1 -30,-0.2 -27,-0.0 -0.958 38.6 -85.1-148.1 161.2 26.1 30.2 -25.6 38 40 A P - 0 0 6 0, 0.0 3,-0.1 0, 0.0 19,-0.1 -0.295 23.6-136.3 -68.0 156.8 26.3 26.7 -27.2 39 41 A R S S+ 0 0 104 1,-0.2 2,-0.4 18,-0.1 18,-0.0 0.755 94.3 33.8 -79.0 -27.9 23.6 24.1 -26.8 40 42 A A S S+ 0 0 79 13,-0.1 2,-0.3 14,-0.1 -1,-0.2 -0.996 90.9 68.4-131.9 134.0 26.2 21.4 -26.2 41 43 A G S S- 0 0 42 -2,-0.4 -31,-0.1 -3,-0.1 13,-0.1 -0.956 76.4 -32.3 165.3-142.4 29.6 21.8 -24.5 42 44 A V - 0 0 24 -33,-0.4 -31,-2.4 -2,-0.3 -30,-0.3 -0.904 39.0-132.3-119.9 139.5 31.4 22.4 -21.2 43 45 A P S S+ 0 0 33 0, 0.0 -31,-0.6 0, 0.0 2,-0.3 0.747 91.6 8.8 -64.3 -26.1 30.2 24.6 -18.3 44 46 A S S S- 0 0 15 -33,-0.1 2,-0.7 -34,-0.1 10,-0.1 -0.987 71.7-126.0-152.1 156.5 33.6 26.3 -18.0 45 47 A I + 0 0 12 -2,-0.3 33,-0.1 -3,-0.1 3,-0.1 -0.893 42.0 144.9-112.5 110.3 36.8 26.4 -20.0 46 48 A E + 0 0 35 -2,-0.7 2,-0.2 1,-0.1 3,-0.1 -0.439 61.3 2.2-142.7 60.3 40.0 25.6 -18.1 47 49 A G S > S- 0 0 3 1,-0.1 4,-1.9 74,-0.1 5,-0.1 -0.806 89.6 -67.2 142.8 176.3 42.5 23.7 -20.3 48 50 A H H > S+ 0 0 112 -2,-0.2 4,-2.1 2,-0.2 5,-0.2 0.852 124.8 52.5 -70.3 -39.5 43.1 22.4 -23.8 49 51 A F H > S+ 0 0 159 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.947 111.1 48.1 -58.9 -51.5 40.4 19.7 -23.7 50 52 A D H > S+ 0 0 27 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.876 110.2 53.1 -54.8 -43.8 37.8 22.3 -22.7 51 53 A E H X S+ 0 0 31 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.891 105.8 51.9 -61.0 -44.8 39.0 24.7 -25.5 52 54 A A H X S+ 0 0 67 -4,-2.1 4,-0.9 1,-0.2 -1,-0.2 0.871 113.6 44.7 -63.8 -38.0 38.6 22.1 -28.3 53 55 A I H >X S+ 0 0 62 -4,-1.7 4,-1.4 1,-0.2 3,-0.5 0.918 112.7 51.4 -67.8 -45.4 35.1 21.4 -27.2 54 56 A A H 3X S+ 0 0 1 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.836 100.9 62.8 -62.5 -34.9 34.3 25.1 -26.8 55 57 A A H 3X S+ 0 0 19 -4,-2.3 4,-1.7 1,-0.2 -1,-0.2 0.862 103.8 47.8 -58.4 -39.3 35.6 25.8 -30.4 56 58 A V H S+ 0 0 0 -4,-3.3 5,-2.1 1,-0.2 4,-0.5 0.914 111.2 48.7 -56.8 -47.0 24.7 34.3 -36.2 66 68 A R H ><5S+ 0 0 51 -4,-3.0 3,-0.7 1,-0.2 -1,-0.2 0.864 109.5 50.5 -66.1 -38.4 25.5 34.2 -39.9 67 69 A E H 3<5S+ 0 0 111 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.778 110.6 51.5 -72.4 -21.9 22.1 32.9 -40.9 68 70 A Q H 3<5S- 0 0 93 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.561 115.1-121.9 -82.8 -12.6 20.6 35.7 -38.8 69 71 A G T <<5 + 0 0 47 -3,-0.7 -3,-0.2 -4,-0.5 -66,-0.2 0.845 43.7 177.9 73.6 36.9 22.8 38.2 -40.7 70 72 A V < - 0 0 13 -5,-2.1 22,-0.3 1,-0.1 -66,-0.2 -0.283 33.4-130.6 -67.4 157.7 24.6 39.7 -37.7 71 73 A D S S- 0 0 57 -68,-2.5 2,-0.3 1,-0.2 -67,-0.2 0.725 76.8 -20.2 -83.5 -23.1 27.3 42.3 -38.3 72 74 A G E -b 4 0A 0 -69,-1.0 -67,-2.6 20,-0.2 2,-0.3 -0.984 57.1-128.5-174.6 173.7 30.0 40.6 -36.2 73 75 A H E -bc 5 94A 2 20,-2.6 22,-2.4 -2,-0.3 2,-0.4 -0.971 5.2-154.5-137.5 145.2 30.9 38.2 -33.4 74 76 A V E -bc 6 95A 0 -69,-2.4 -67,-2.9 -2,-0.3 2,-0.8 -0.975 13.0-144.6-118.4 141.8 32.8 38.1 -30.2 75 77 A I E -bc 7 96A 0 20,-2.2 22,-1.9 -2,-0.4 2,-0.6 -0.904 16.5-162.5-100.8 104.6 34.3 34.9 -28.7 76 78 A A + 0 0 2 -69,-3.2 2,-0.4 -2,-0.8 -66,-0.1 -0.191 55.9 93.8 -93.7 41.2 34.0 35.6 -25.0 77 79 A C S > S- 0 0 13 -2,-0.6 3,-2.4 -69,-0.1 21,-0.5 -0.995 76.3-128.7-123.0 140.1 36.4 33.0 -23.5 78 80 A F T 3 S+ 0 0 19 -2,-0.4 104,-0.1 1,-0.3 -2,-0.1 0.514 107.3 63.2 -68.6 -5.3 40.0 34.2 -22.8 79 81 A G T 3 S- 0 0 7 19,-0.1 -1,-0.3 -32,-0.0 3,-0.2 0.444 98.9-138.1 -87.8 -2.2 41.4 31.2 -24.7 80 82 A D X - 0 0 6 -3,-2.4 3,-1.6 -5,-0.2 -2,-0.1 0.881 28.7-158.0 41.9 48.8 39.8 32.7 -27.9 81 83 A P T 3 + 0 0 6 0, 0.0 -1,-0.2 0, 0.0 -4,-0.1 -0.290 65.6 2.8 -62.5 133.7 38.8 29.1 -28.8 82 84 A G T 3> S+ 0 0 19 -3,-0.2 4,-2.5 3,-0.1 5,-0.2 0.669 82.5 146.7 70.6 20.8 38.0 28.5 -32.5 83 85 A L H <> S+ 0 0 12 -3,-1.6 4,-1.8 1,-0.2 5,-0.1 0.924 73.4 37.0 -55.0 -53.4 39.0 32.1 -33.5 84 86 A L H > S+ 0 0 90 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.877 116.0 53.5 -72.6 -36.1 40.4 31.4 -36.9 85 87 A A H > S+ 0 0 39 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.880 110.2 49.9 -59.4 -39.7 37.8 28.6 -37.7 86 88 A A H X S+ 0 0 0 -4,-2.5 4,-3.0 2,-0.2 -2,-0.2 0.869 105.9 54.5 -67.3 -41.0 35.1 31.2 -36.9 87 89 A R H < S+ 0 0 43 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.857 107.8 51.2 -64.0 -35.7 36.6 33.8 -39.2 88 90 A E H < S+ 0 0 68 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.913 116.4 40.1 -61.8 -44.3 36.5 31.3 -42.0 89 91 A L H < S+ 0 0 8 -4,-1.5 -2,-0.2 140,-0.2 -1,-0.2 0.848 107.1 74.1 -77.2 -36.3 32.8 30.5 -41.3 90 92 A A < - 0 0 0 -4,-3.0 4,-0.1 1,-0.1 -27,-0.1 -0.366 56.9-159.9 -83.0 155.8 31.7 34.1 -40.6 91 93 A Q S S+ 0 0 133 -21,-0.1 130,-0.6 2,-0.1 -1,-0.1 0.820 81.7 58.8 -92.7 -49.7 31.1 37.0 -43.0 92 94 A G S S- 0 0 9 -22,-0.3 -20,-0.2 128,-0.2 128,-0.1 -0.231 106.7 -79.1 -71.5 167.4 31.3 39.7 -40.3 93 95 A P - 0 0 8 0, 0.0 -20,-2.6 0, 0.0 2,-0.5 -0.369 37.9-148.8 -71.5 151.7 34.5 40.1 -38.3 94 96 A V E -c 73 0A 0 -22,-0.2 2,-0.4 -4,-0.1 -20,-0.2 -0.988 14.1-171.5-122.7 121.7 35.2 37.8 -35.3 95 97 A I E -c 74 0A 13 -22,-2.4 -20,-2.2 -2,-0.5 2,-0.2 -0.944 13.2-142.4-118.6 130.4 37.1 39.2 -32.3 96 98 A G E > -c 75 0A 0 -2,-0.4 4,-2.6 -22,-0.2 -20,-0.2 -0.562 16.9-129.6 -83.8 154.0 38.4 37.2 -29.3 97 99 A I H > S+ 0 0 2 -22,-1.9 4,-1.9 -20,-0.5 -19,-0.2 0.809 109.9 47.3 -76.8 -28.0 38.4 38.7 -25.8 98 100 A A H > S+ 0 0 0 -21,-0.5 4,-2.8 -23,-0.3 5,-0.3 0.953 114.2 49.1 -70.1 -50.5 42.0 37.9 -25.1 99 101 A E H > S+ 0 0 23 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.927 115.2 43.7 -47.5 -55.1 42.9 39.4 -28.5 100 102 A A H X S+ 0 0 1 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.889 114.4 48.4 -63.6 -43.3 40.9 42.5 -27.9 101 103 A A H X S+ 0 0 0 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.911 113.9 46.6 -65.2 -43.5 42.1 43.0 -24.3 102 104 A X H X S+ 0 0 0 -4,-2.8 4,-1.6 2,-0.2 -2,-0.2 0.903 111.3 51.6 -64.4 -45.7 45.8 42.6 -25.2 103 105 A H H < S+ 0 0 60 -4,-2.4 4,-0.5 -5,-0.3 3,-0.2 0.926 112.0 46.6 -55.6 -49.1 45.4 44.9 -28.2 104 106 A X H >X S+ 0 0 47 -4,-2.2 3,-1.1 1,-0.2 4,-0.6 0.863 106.5 59.9 -61.2 -39.3 43.9 47.7 -26.1 105 107 A A H >X S+ 0 0 0 -4,-1.9 4,-1.2 1,-0.3 3,-1.1 0.875 100.3 53.7 -60.5 -40.3 46.5 47.2 -23.4 106 108 A T H 3< S+ 0 0 44 -4,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.641 105.0 57.8 -69.8 -14.3 49.4 48.1 -25.8 107 109 A X H <4 S+ 0 0 129 -3,-1.1 -1,-0.2 -4,-0.5 -2,-0.2 0.621 116.8 29.8 -88.6 -15.1 47.5 51.3 -26.6 108 110 A V H << S+ 0 0 86 -3,-1.1 2,-0.3 -4,-0.6 -2,-0.2 0.408 124.4 28.1-125.7 -2.2 47.5 52.6 -23.0 109 111 A A < - 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