==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-APR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 21-MAR-11 3R64 . COMPND 2 MOLECULE: NAD DEPENDENT BENZALDEHYDE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CORYNEBACTERIUM GLUTAMICUM; . AUTHOR R.AGARWAL,S.C.ALMO,S.SWAMINATHAN,NEW YORK STRUCTURAL GENOMIC . 1839 12 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 62637.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1392 75.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 218 11.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 149 8.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.2 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 . 11 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 167 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 159 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 605 32.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 33 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 4 1 1 3 6 5 7 0 9 2 1 4 4 5 4 2 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 1 10 17 8 3 1 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 . 5 4 14 0 4 0 0 1 3 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 . 9 0 0 1 0 2 1 0 0 0 0 0 0 0 0 0 0 0 2 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 6 A T 0 0 112 0, 0.0 2,-0.3 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 146.7 -6.5 -2.1 73.8 2 7 A F B > -A 5 0A 0 3,-2.5 3,-1.5 186,-0.0 85,-0.0 -0.838 360.0 -28.9-156.4 114.5 -3.8 -3.4 71.4 3 8 A A T 3 S- 0 0 16 -2,-0.3 3,-0.1 1,-0.3 80,-0.0 0.899 125.7 -38.5 42.1 63.2 -0.2 -4.4 72.4 4 9 A G T 3 S+ 0 0 80 1,-0.1 2,-0.4 0, 0.0 -1,-0.3 0.332 124.0 84.0 78.9 -6.9 0.2 -2.1 75.4 5 10 A I B < S-A 2 0A 14 -3,-1.5 -3,-2.5 4,-0.0 2,-0.6 -0.967 84.8-109.2-126.9 144.0 -1.6 1.0 74.1 6 11 A D > - 0 0 53 -2,-0.4 3,-2.6 -5,-0.2 -3,-0.0 -0.640 22.1-138.4 -80.2 119.4 -5.3 1.6 74.3 7 12 A A T 3 S+ 0 0 7 -2,-0.6 -1,-0.2 1,-0.3 181,-0.1 0.649 95.3 74.0 -44.9 -23.4 -6.8 1.4 70.8 8 13 A T T 3 S+ 0 0 40 30,-0.1 -1,-0.3 2,-0.1 11,-0.2 0.651 84.8 82.2 -71.8 -13.9 -9.0 4.4 71.5 9 14 A K S < S- 0 0 64 -3,-2.6 2,-0.3 9,-0.1 9,-0.2 -0.381 72.5-126.7 -91.6 168.8 -6.1 6.9 71.3 10 15 A H E -B 17 0B 6 7,-3.2 7,-3.2 -2,-0.1 2,-1.0 -0.875 16.6-127.5-113.9 146.2 -4.3 8.6 68.3 11 16 A L E +BC 16 206B 2 195,-1.1 195,-1.8 -2,-0.3 2,-0.4 -0.790 43.7 155.9 -97.1 98.8 -0.5 8.6 67.6 12 17 A I E > -B 15 0B 17 3,-2.2 3,-2.9 -2,-1.0 38,-0.1 -0.931 67.1 -0.9-122.3 144.3 0.5 12.2 67.2 13 18 A G T 3 S- 0 0 34 -2,-0.4 190,-0.1 1,-0.3 3,-0.1 0.285 129.9 -60.8 63.4 -15.0 4.0 13.5 67.7 14 19 A G T 3 S+ 0 0 7 1,-0.4 2,-0.4 187,-0.2 -1,-0.3 0.341 118.2 100.9 118.7 3.1 5.1 10.0 68.7 15 20 A Q E < S-B 12 0B 135 -3,-2.9 -3,-2.2 -5,-0.0 2,-0.7 -0.949 74.6-123.2-123.5 139.1 2.7 9.8 71.6 16 21 A W E +B 11 0B 28 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.707 46.2 171.6 -80.6 116.7 -0.6 8.1 71.9 17 22 A V E -B 10 0B 53 -7,-3.2 -7,-3.2 -2,-0.7 2,-0.2 -0.818 35.5-102.8-125.6 164.8 -3.0 10.8 73.0 18 23 A E - 0 0 140 -2,-0.3 -9,-0.1 -9,-0.2 23,-0.1 -0.519 47.8 -99.9 -82.1 153.2 -6.7 11.4 73.4 19 24 A G - 0 0 6 21,-0.6 23,-0.3 -11,-0.2 -1,-0.1 -0.175 21.3-152.1 -68.9 167.3 -8.6 13.2 70.7 20 25 A N + 0 0 109 21,-0.5 22,-0.2 20,-0.0 -1,-0.1 0.473 59.9 99.7-121.2 -5.7 -9.5 16.9 71.0 21 26 A S S S- 0 0 12 20,-1.9 20,-0.1 2,-0.1 22,-0.1 -0.398 73.9-127.3 -77.5 162.6 -12.7 17.4 68.9 22 27 A D S S+ 0 0 163 18,-0.1 -1,-0.1 -2,-0.1 2,-0.1 0.712 82.0 101.3 -82.6 -20.6 -16.0 17.4 70.7 23 28 A R - 0 0 115 19,-0.1 18,-1.8 187,-0.1 2,-0.5 -0.396 63.9-150.9 -63.6 136.0 -17.4 14.7 68.4 24 29 A I E -H 40 0C 85 16,-0.2 2,-0.3 -2,-0.1 16,-0.2 -0.956 4.7-146.5-115.1 126.8 -17.4 11.3 70.1 25 30 A S E -H 39 0C 32 14,-2.4 14,-1.8 -2,-0.5 2,-0.5 -0.693 5.3-158.1 -93.0 145.5 -17.0 8.1 68.0 26 31 A T E -H 38 0C 90 -2,-0.3 12,-0.2 12,-0.2 2,-0.2 -0.904 11.6-143.8-127.7 103.8 -18.7 4.8 68.9 27 32 A N E -H 37 0C 19 10,-2.6 9,-1.1 -2,-0.5 10,-0.7 -0.435 18.5-164.2 -67.1 134.1 -17.2 1.7 67.5 28 33 A I E -H 35 0C 63 7,-0.2 7,-0.2 153,-0.2 6,-0.1 -0.967 21.9-126.5-129.3 125.7 -19.7 -1.0 66.6 29 34 A N >> - 0 0 20 5,-1.8 4,-2.8 -2,-0.4 3,-1.2 -0.461 19.1-146.4 -65.7 118.3 -19.2 -4.7 65.9 30 35 A P T 34 S+ 0 0 2 0, 0.0 301,-0.2 0, 0.0 -1,-0.2 0.743 94.6 55.5 -61.0 -20.4 -20.9 -5.2 62.5 31 36 A Y T 34 S- 0 0 38 62,-0.3 333,-0.1 61,-0.2 -2,-0.1 0.686 132.7 -1.7 -85.4 -18.3 -22.0 -8.7 63.5 32 37 A D T <4 S- 0 0 96 -3,-1.2 -1,-0.1 2,-0.1 331,-0.0 0.496 91.4-110.4-148.3 -7.8 -23.9 -7.8 66.7 33 38 A D < + 0 0 94 -4,-2.8 0, 0.0 1,-0.2 0, 0.0 0.565 56.2 161.2 81.1 17.3 -23.8 -4.0 67.4 34 39 A S - 0 0 56 -5,-0.2 -5,-1.8 1,-0.1 2,-1.1 -0.154 50.6-112.9 -62.9 158.4 -21.6 -4.2 70.4 35 40 A V E -H 28 0C 73 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.852 33.7-174.9 -94.8 91.3 -19.7 -1.0 71.5 36 41 A I E - 0 0 41 -9,-1.1 2,-0.3 -2,-1.1 -1,-0.2 0.869 68.6 -40.5 -57.6 -38.7 -16.2 -2.3 70.7 37 42 A A E -H 27 0C 30 -10,-0.7 -10,-2.6 -3,-0.2 2,-0.4 -0.932 53.6-135.5-177.8 163.5 -15.1 1.0 72.2 38 43 A E E +H 26 0C 71 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.995 29.4 172.1-134.5 131.0 -16.0 4.6 72.2 39 44 A S E -H 25 0C 31 -14,-1.8 -14,-2.4 -2,-0.4 -30,-0.1 -0.998 36.7-109.1-147.1 142.1 -13.4 7.3 71.8 40 45 A K E -H 24 0C 31 -2,-0.3 -21,-0.6 -16,-0.2 -16,-0.2 -0.378 45.2-128.8 -62.3 143.2 -13.1 11.1 71.3 41 46 A Q - 0 0 13 -18,-1.8 -20,-1.9 -20,-0.1 -21,-0.5 -0.328 20.3 -92.2 -91.5 175.8 -11.9 11.9 67.8 42 47 A A - 0 0 0 166,-2.5 168,-0.2 -23,-0.3 2,-0.1 -0.643 37.8-143.0 -88.5 145.9 -9.2 14.0 66.4 43 48 A S >> - 0 0 17 -2,-0.3 4,-1.2 -22,-0.1 3,-0.7 -0.434 36.0 -92.7 -99.2 176.1 -9.9 17.7 65.6 44 49 A I H 3> S+ 0 0 37 1,-0.3 4,-1.4 2,-0.2 5,-0.1 0.796 129.8 59.0 -58.8 -25.6 -8.6 19.8 62.7 45 50 A A H 3> S+ 0 0 56 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.852 99.8 53.2 -71.5 -36.8 -6.0 20.8 65.3 46 51 A D H <> S+ 0 0 11 -3,-0.7 4,-1.9 1,-0.2 -1,-0.2 0.755 106.1 54.3 -70.3 -24.1 -4.8 17.2 65.8 47 52 A V H X S+ 0 0 1 -4,-1.2 4,-2.4 2,-0.2 -1,-0.2 0.888 107.7 49.3 -75.1 -40.1 -4.2 16.8 62.1 48 53 A D H X S+ 0 0 63 -4,-1.4 4,-2.8 2,-0.2 5,-0.3 0.901 111.1 50.6 -63.8 -42.0 -2.0 19.9 62.0 49 54 A A H X S+ 0 0 44 -4,-1.9 4,-2.8 2,-0.2 5,-0.3 0.948 111.0 47.5 -61.3 -51.0 -0.0 18.6 65.0 50 55 A A H X S+ 0 0 0 -4,-1.9 4,-2.6 1,-0.2 -2,-0.2 0.921 115.5 45.5 -57.1 -46.3 0.5 15.2 63.4 51 56 A Y H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.905 114.1 46.5 -67.0 -42.4 1.6 16.8 60.1 52 57 A E H X S+ 0 0 102 -4,-2.8 4,-2.2 2,-0.2 5,-0.2 0.920 113.8 49.2 -66.6 -42.9 3.9 19.3 61.6 53 58 A A H X S+ 0 0 13 -4,-2.8 4,-2.0 -5,-0.3 -2,-0.2 0.949 113.3 46.8 -60.0 -47.9 5.5 16.7 63.9 54 59 A A H X S+ 0 0 0 -4,-2.6 4,-1.9 -5,-0.3 -2,-0.2 0.877 109.5 56.0 -62.2 -36.8 5.9 14.4 60.8 55 60 A K H X S+ 0 0 120 -4,-2.4 4,-0.6 1,-0.2 -1,-0.2 0.941 110.9 41.1 -62.7 -47.5 7.4 17.3 58.8 56 61 A K H < S+ 0 0 135 -4,-2.2 4,-0.3 1,-0.2 -1,-0.2 0.824 118.3 46.6 -71.7 -30.5 10.1 18.1 61.3 57 62 A A H X S+ 0 0 14 -4,-2.0 4,-1.3 -5,-0.2 3,-0.5 0.741 93.6 82.0 -82.8 -23.9 11.0 14.4 62.0 58 63 A Q H X S+ 0 0 34 -4,-1.9 4,-2.5 1,-0.2 3,-0.4 0.898 83.7 55.0 -45.6 -60.7 11.0 13.4 58.3 59 64 A A H X S+ 0 0 61 -4,-0.6 4,-1.9 1,-0.2 -1,-0.2 0.812 106.3 48.5 -48.4 -44.6 14.6 14.5 57.3 60 65 A E H > S+ 0 0 160 -3,-0.5 4,-0.7 -4,-0.3 -1,-0.2 0.887 112.2 50.7 -67.0 -38.4 16.5 12.6 60.0 61 66 A W H >< S+ 0 0 2 -4,-1.3 3,-1.4 -3,-0.4 -2,-0.2 0.957 110.1 49.1 -62.2 -49.4 14.6 9.4 59.2 62 67 A A H 3< S+ 0 0 34 -4,-2.5 -1,-0.2 109,-0.3 -2,-0.2 0.850 110.0 53.3 -59.1 -33.4 15.3 9.8 55.5 63 68 A A H 3< S+ 0 0 75 -4,-1.9 1461,-0.3 -5,-0.2 -1,-0.3 0.600 83.5 111.4 -78.9 -11.6 19.0 10.3 56.5 64 69 A T S << S- 0 0 23 -3,-1.4 5,-0.1 -4,-0.7 1458,-0.1 -0.321 85.9 -88.7 -61.0 141.9 19.1 7.1 58.5 65 70 A P >> - 0 0 22 0, 0.0 4,-2.1 0, 0.0 3,-0.5 -0.293 33.7-122.0 -57.6 139.0 21.3 4.4 56.8 66 71 A A H 3> S+ 0 0 3 1454,-1.8 4,-2.2 1,-0.3 55,-0.2 0.845 110.9 50.0 -47.2 -49.9 19.5 2.2 54.4 67 72 A A H 3> S+ 0 0 52 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.866 110.5 51.6 -62.6 -35.4 20.3 -1.1 56.1 68 73 A E H <> S+ 0 0 115 -3,-0.5 4,-1.6 2,-0.2 -2,-0.2 0.905 111.3 44.9 -67.9 -42.5 19.1 0.4 59.4 69 74 A R H X S+ 0 0 21 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.872 113.5 54.5 -66.6 -34.9 15.7 1.6 58.0 70 75 A S H X S+ 0 0 36 -4,-2.2 4,-2.6 -5,-0.3 -2,-0.2 0.872 105.3 49.8 -65.9 -41.6 15.6 -1.9 56.4 71 76 A A H X S+ 0 0 60 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.868 109.9 52.6 -67.3 -35.4 16.0 -3.8 59.7 72 77 A I H X S+ 0 0 25 -4,-1.6 4,-1.6 2,-0.2 -2,-0.2 0.921 111.4 45.3 -65.5 -43.9 13.3 -1.7 61.2 73 78 A I H X S+ 0 0 0 -4,-2.0 4,-1.3 1,-0.2 -2,-0.2 0.915 110.9 54.2 -66.2 -43.6 10.9 -2.5 58.4 74 79 A Y H X S+ 0 0 60 -4,-2.6 4,-1.3 1,-0.2 3,-0.4 0.900 107.2 50.4 -58.2 -42.6 11.9 -6.2 58.6 75 80 A R H X S+ 0 0 88 -4,-2.2 4,-3.0 1,-0.2 5,-0.3 0.876 101.1 61.8 -65.1 -36.4 11.1 -6.4 62.3 76 81 A A H X S+ 0 0 1 -4,-1.6 4,-2.2 1,-0.3 -1,-0.2 0.862 102.1 53.8 -56.0 -34.7 7.7 -4.8 61.7 77 82 A A H X S+ 0 0 14 -4,-1.3 4,-1.9 -3,-0.4 -1,-0.3 0.936 109.8 46.8 -64.9 -43.1 7.0 -7.9 59.6 78 83 A E H X S+ 0 0 63 -4,-1.3 4,-1.2 2,-0.2 -2,-0.2 0.886 112.5 48.0 -64.0 -44.1 8.0 -10.1 62.5 79 84 A L H X S+ 0 0 0 -4,-3.0 4,-2.8 2,-0.2 -1,-0.2 0.870 108.9 55.5 -65.2 -36.4 5.9 -8.2 65.1 80 85 A L H < S+ 0 0 2 -4,-2.2 -2,-0.2 -5,-0.3 -1,-0.2 0.923 112.7 42.1 -60.7 -42.7 3.0 -8.3 62.6 81 86 A E H >< S+ 0 0 100 -4,-1.9 3,-0.5 1,-0.2 -1,-0.2 0.679 113.3 55.5 -77.1 -19.0 3.4 -12.1 62.6 82 87 A E H 3< S+ 0 0 118 -4,-1.2 3,-0.4 1,-0.2 -2,-0.2 0.931 107.4 44.7 -78.9 -49.4 3.9 -12.1 66.4 83 88 A H T 3X S+ 0 0 30 -4,-2.8 4,-2.6 1,-0.2 5,-0.2 0.003 80.0 127.4 -83.9 27.0 0.7 -10.3 67.3 84 89 A R H <> + 0 0 35 -3,-0.5 4,-3.1 1,-0.2 -1,-0.2 0.942 68.7 45.4 -50.6 -62.4 -1.2 -12.5 64.9 85 90 A E H > S+ 0 0 119 -3,-0.4 4,-2.3 1,-0.2 -1,-0.2 0.873 115.5 48.6 -50.8 -43.6 -3.9 -13.9 67.3 86 91 A E H > S+ 0 0 65 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.897 113.3 45.5 -65.7 -43.3 -4.5 -10.4 68.7 87 92 A I H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.931 111.1 54.9 -66.8 -42.1 -4.8 -8.8 65.2 88 93 A V H X S+ 0 0 0 -4,-3.1 4,-2.3 -5,-0.2 -2,-0.2 0.944 108.2 47.3 -52.3 -56.4 -7.0 -11.6 64.0 89 94 A E H X S+ 0 0 76 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.883 113.1 50.8 -53.4 -43.0 -9.5 -11.1 66.9 90 95 A W H X>S+ 0 0 14 -4,-1.8 4,-2.4 2,-0.2 5,-0.6 0.871 106.8 52.0 -66.0 -39.1 -9.4 -7.4 66.1 91 96 A L H <5S+ 0 0 0 -4,-2.6 6,-2.3 1,-0.2 5,-0.5 0.924 113.7 45.5 -63.2 -42.8 -10.1 -7.9 62.4 92 97 A I H <5S+ 0 0 9 -4,-2.3 -2,-0.2 4,-0.3 -61,-0.2 0.913 116.3 44.4 -66.7 -44.9 -13.1 -10.0 63.2 93 98 A K H <5S+ 0 0 80 -4,-2.5 -62,-0.3 -5,-0.2 -2,-0.2 0.931 128.3 19.5 -68.7 -48.2 -14.5 -7.7 65.9 94 99 A E T <5S+ 0 0 2 -4,-2.4 -3,-0.2 -5,-0.2 -2,-0.1 0.956 131.0 34.5 -89.5 -64.6 -14.1 -4.3 64.2 95 100 A S S - 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