==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 06-APR-12 4EJ6 . COMPND 2 MOLECULE: PUTATIVE ZINC-BINDING DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SINORHIZOBIUM MELILOTI; . AUTHOR P.SAMPATHKUMAR,S.C.ALMO,NEW YORK STRUCTURAL GENOMICS RESEARC . 343 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15243.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 243 70.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 35 10.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 46 13.4 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 26 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 66 19.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 2.3 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 1 0 3 1 0 1 2 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 3 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 . 1 3 1 1 1 0 1 1 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 . 1 0 1 0 1 1 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 -2 A Q 0 0 216 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 122.0 3.8 11.0 20.1 2 -1 A S - 0 0 81 20,-0.1 20,-2.0 1,-0.0 2,-0.2 -0.668 360.0-161.6 -85.9 133.6 7.1 10.3 22.0 3 0 A X E -A 21 0A 92 -2,-0.4 2,-0.3 18,-0.2 18,-0.2 -0.630 12.4-174.0-114.4 163.2 9.6 13.2 22.1 4 1 A X E -A 20 0A 9 16,-2.2 16,-2.5 -2,-0.2 2,-0.3 -0.972 29.4-104.9-147.0 159.7 13.2 13.8 22.8 5 2 A K E +A 19 0A 76 -2,-0.3 116,-1.7 14,-0.2 2,-0.3 -0.636 38.8 175.2 -80.2 148.6 15.7 16.7 23.2 6 3 A A E -AB 18 120A 0 12,-1.5 12,-2.8 -2,-0.3 2,-0.8 -0.974 34.3-124.2-155.5 138.7 18.1 17.5 20.4 7 4 A V E -A 17 0A 0 112,-2.8 52,-1.7 -2,-0.3 2,-0.4 -0.801 40.0-165.0 -89.1 107.7 20.7 20.3 19.7 8 5 A R E -AC 16 58A 35 8,-2.9 8,-1.7 -2,-0.8 2,-0.9 -0.819 26.6-149.8-105.4 131.1 19.6 21.7 16.4 9 6 A L E -AC 15 57A 0 48,-3.3 48,-1.8 -2,-0.4 6,-0.2 -0.880 21.3-177.0 -88.9 103.7 21.4 24.0 14.1 10 7 A E E - 0 0 58 4,-2.7 2,-0.3 -2,-0.9 -1,-0.2 0.864 63.8 -32.0 -71.6 -41.0 18.3 25.8 12.7 11 8 A S E > S-A 14 0A 49 3,-0.9 3,-3.2 -3,-0.1 -1,-0.3 -0.932 97.8 -45.1-166.2 169.4 20.4 27.9 10.2 12 9 A V T 3 S+ 0 0 84 1,-0.3 36,-0.2 -2,-0.3 35,-0.1 -0.161 131.2 7.8 -47.5 127.1 23.8 29.4 10.1 13 10 A G T 3 S+ 0 0 44 34,-3.3 2,-0.6 33,-0.2 -1,-0.3 0.263 107.2 104.3 84.6 -10.4 24.4 31.0 13.5 14 11 A N E < +A 11 0A 88 -3,-3.2 -4,-2.7 33,-0.2 -3,-0.9 -0.882 39.0 154.3-116.3 105.2 21.3 29.7 15.1 15 12 A I E +A 9 0A 23 -2,-0.6 2,-0.3 -6,-0.2 -6,-0.2 -0.994 7.1 136.7-135.7 134.5 21.6 26.7 17.6 16 13 A S E -A 8 0A 30 -8,-1.7 -8,-2.9 -2,-0.4 2,-0.4 -0.971 53.0 -87.6-165.2 163.6 19.4 25.6 20.4 17 14 A V E +A 7 0A 32 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.714 48.9 178.9 -80.9 129.2 17.9 22.6 22.2 18 15 A R E -A 6 0A 121 -12,-2.8 -12,-1.5 -2,-0.4 2,-0.6 -0.917 33.1-115.0-127.9 157.3 14.5 21.6 20.7 19 16 A N E +A 5 0A 116 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.2 -0.821 46.1 165.4 -88.5 123.3 11.9 19.0 21.3 20 17 A V E -A 4 0A 34 -16,-2.5 -16,-2.2 -2,-0.6 2,-0.1 -0.866 40.7 -83.8-133.2 165.6 11.7 16.7 18.2 21 18 A G E -A 3 0A 31 -2,-0.3 -18,-0.2 -18,-0.2 3,-0.0 -0.417 44.2-107.8 -69.2 144.9 10.1 13.4 17.5 22 19 A I - 0 0 40 -20,-2.0 -20,-0.1 -2,-0.1 -1,-0.1 -0.669 49.1-115.3 -68.7 122.1 12.1 10.2 18.3 23 20 A P - 0 0 37 0, 0.0 -1,-0.1 0, 0.0 100,-0.1 -0.214 18.4-132.6 -67.8 152.9 13.0 9.0 14.8 24 21 A E - 0 0 171 100,-0.0 2,-0.1 -3,-0.0 100,-0.1 -0.908 26.7-119.5-106.7 127.9 11.7 5.7 13.3 25 22 A P - 0 0 23 0, 0.0 47,-0.2 0, 0.0 6,-0.1 -0.385 17.5-134.6 -71.6 141.2 14.3 3.5 11.7 26 23 A G > - 0 0 23 45,-0.1 3,-1.6 -2,-0.1 45,-0.1 -0.196 46.2 -79.9 -73.3-178.6 14.1 2.5 8.1 27 24 A P T 3 S+ 0 0 70 0, 0.0 46,-1.5 0, 0.0 47,-0.6 0.761 132.0 35.2 -60.7 -30.2 14.7 -1.1 7.0 28 25 A D T 3 S+ 0 0 83 45,-0.2 99,-3.4 44,-0.1 2,-0.3 0.170 101.8 101.6-110.3 17.1 18.6 -0.8 7.3 29 26 A D E < -D 126 0B 27 -3,-1.6 42,-3.0 97,-0.3 2,-0.4 -0.695 55.3-150.5 -99.4 152.5 18.7 1.6 10.2 30 27 A L E -DE 125 70B 0 95,-2.1 95,-2.7 -2,-0.3 2,-0.6 -0.943 13.9-141.4-108.2 140.4 19.5 1.1 13.9 31 28 A L E -DE 124 69B 8 38,-2.8 37,-3.1 -2,-0.4 38,-1.3 -0.929 26.0-164.4 -97.9 124.8 17.9 3.5 16.4 32 29 A V E -DE 123 67B 0 91,-2.7 91,-2.0 -2,-0.6 2,-0.7 -0.933 21.0-138.8-120.3 127.5 20.5 4.2 19.1 33 30 A K E -DE 122 66B 90 33,-3.2 33,-2.0 -2,-0.5 89,-0.3 -0.795 37.1-123.9 -82.2 116.7 20.0 5.6 22.5 34 31 A V E + E 0 65B 8 87,-1.7 31,-0.3 -2,-0.7 309,-0.2 -0.425 32.2 179.2 -73.7 129.3 23.1 8.0 22.8 35 32 A E E S- 0 0 38 29,-2.6 2,-0.3 1,-0.4 308,-0.2 0.770 73.4 -10.2 -94.2 -34.8 25.4 7.4 25.8 36 33 A A E - E 0 64B 0 28,-1.4 28,-1.7 305,-0.2 -1,-0.4 -0.961 53.6-168.2-160.9 147.7 27.8 10.2 24.8 37 34 A C E -FE 340 63B 0 303,-2.1 303,-3.0 -2,-0.3 26,-0.2 -0.965 22.0-137.1-140.7 121.8 28.6 12.6 21.9 38 35 A G E -F 339 0B 0 24,-2.4 2,-0.5 -2,-0.4 23,-0.5 -0.448 12.8-124.6 -74.8 149.3 31.8 14.6 21.7 39 36 A I - 0 0 8 299,-2.4 299,-0.4 -2,-0.2 2,-0.3 -0.821 28.8-162.8 -91.8 130.4 32.0 18.2 20.6 40 37 A C >> - 0 0 24 -2,-0.5 3,-1.5 297,-0.1 4,-0.7 -0.817 33.0-118.8-109.4 152.5 34.5 18.8 17.8 41 38 A G H >> S+ 0 0 42 -2,-0.3 4,-1.5 1,-0.3 3,-0.7 0.836 116.3 65.8 -52.2 -34.7 36.1 22.1 16.5 42 39 A T H 3> S+ 0 0 42 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.781 91.0 62.8 -58.9 -29.6 34.2 21.3 13.3 43 40 A D H <> S+ 0 0 0 -3,-1.5 4,-1.9 2,-0.2 -1,-0.2 0.861 101.8 49.4 -68.2 -34.4 31.0 21.8 15.2 44 41 A R H S+ 0 0 75 -4,-1.5 5,-2.5 2,-0.2 6,-1.0 0.855 109.8 52.2 -67.1 -38.1 32.7 25.9 12.1 46 43 A L H ><5S+ 0 0 1 -4,-2.3 3,-1.3 4,-0.2 -2,-0.2 0.923 107.3 53.2 -61.8 -44.3 29.5 24.3 11.1 47 44 A L H 3<5S+ 0 0 3 -4,-1.9 -34,-3.3 1,-0.3 -2,-0.2 0.875 112.5 43.8 -57.2 -41.4 27.6 26.7 13.4 48 45 A H T 3<5S- 0 0 94 -4,-1.5 -1,-0.3 -36,-0.2 -2,-0.2 0.305 116.2-111.3 -93.5 9.9 29.2 29.7 11.8 49 46 A G T < 5S+ 0 0 39 -3,-1.3 -3,-0.2 -4,-0.2 -2,-0.1 0.593 81.5 126.4 73.5 13.8 28.8 28.4 8.2 50 47 A E S - 0 0 6 -42,-3.0 3,-1.9 -2,-0.4 -45,-0.1 -0.277 37.2 -99.5 -61.7 159.3 15.0 -1.9 11.0 72 69 A S T 3 S+ 0 0 118 1,-0.3 -44,-0.1 -47,-0.2 -1,-0.1 0.794 121.4 50.3 -52.2 -36.6 13.3 -4.8 9.3 73 70 A A T 3 S+ 0 0 57 -46,-1.5 2,-0.7 -44,-0.1 -1,-0.3 0.495 88.7 94.1 -86.8 -4.2 16.3 -5.6 7.1 74 71 A V < + 0 0 18 -3,-1.9 -4,-0.1 -47,-0.6 -46,-0.0 -0.819 33.6 151.1 -92.2 113.5 18.8 -5.6 10.0 75 72 A R + 0 0 110 -2,-0.7 -1,-0.1 3,-0.1 3,-0.1 0.418 62.8 67.9-111.9 -2.9 19.3 -9.2 11.3 76 73 A D S S+ 0 0 114 1,-0.2 2,-0.4 2,-0.0 -2,-0.1 0.710 97.2 36.5-101.5 -35.5 22.9 -8.7 12.5 77 74 A I S S- 0 0 9 4,-0.0 -1,-0.2 55,-0.0 3,-0.1 -0.998 73.2-159.8-127.5 129.7 22.9 -6.3 15.4 78 75 A A > - 0 0 61 -2,-0.4 3,-2.2 1,-0.1 -11,-0.3 -0.787 32.9 -80.0-111.9 155.9 20.0 -6.5 17.9 79 76 A P T 3 S+ 0 0 72 0, 0.0 -11,-0.2 0, 0.0 -1,-0.1 -0.216 116.9 44.7 -47.0 142.1 18.6 -4.1 20.5 80 77 A G T 3 S+ 0 0 38 -13,-2.8 -12,-0.1 1,-0.4 2,-0.0 -0.109 86.7 117.3 101.8 -31.7 20.8 -4.2 23.6 81 78 A A < - 0 0 10 -3,-2.2 -14,-2.8 -15,-0.1 2,-0.4 -0.335 62.2-131.1 -65.8 146.2 24.1 -4.1 21.6 82 79 A R E +GH 66 133B 14 51,-0.6 51,-2.2 -16,-0.2 2,-0.3 -0.869 30.7 179.2 -95.4 137.7 26.4 -1.1 22.0 83 80 A I E -GH 65 132B 0 -18,-2.6 -18,-2.1 -2,-0.4 2,-0.4 -0.949 25.4-146.6-131.3 155.9 27.7 0.6 18.9 84 81 A T E -GH 64 131B 1 47,-2.1 47,-2.3 -2,-0.3 2,-0.4 -0.909 30.9-128.5-109.3 145.8 29.9 3.5 17.9 85 82 A G E - H 0 130B 0 -22,-1.7 -22,-0.3 -2,-0.4 45,-0.2 -0.833 6.4-147.1-100.4 135.0 28.9 5.3 14.7 86 83 A D - 0 0 24 43,-3.0 -24,-0.1 -2,-0.4 25,-0.1 -0.906 17.8-161.4 -86.7 112.9 31.0 6.1 11.6 87 84 A P + 0 0 1 0, 0.0 24,-2.4 0, 0.0 2,-0.7 0.679 61.3 93.7 -72.5 -15.7 29.4 9.4 10.7 88 85 A N E -J 110 0C 22 22,-0.2 2,-0.6 -27,-0.1 22,-0.2 -0.691 56.1-168.6 -92.5 109.2 30.8 9.4 7.1 89 86 A I E -J 109 0C 34 20,-3.0 20,-2.1 -2,-0.7 2,-0.2 -0.864 5.6-161.1 -99.9 114.9 28.4 7.8 4.6 90 87 A S - 0 0 45 -2,-0.6 18,-0.1 18,-0.2 13,-0.1 -0.634 18.6-132.6 -94.4 156.0 29.9 7.2 1.2 91 88 A C - 0 0 41 -2,-0.2 -1,-0.1 11,-0.1 11,-0.0 0.766 19.1-146.1 -84.5 -26.7 27.8 6.7 -1.9 92 89 A G S S+ 0 0 51 10,-0.1 -1,-0.1 1,-0.1 10,-0.0 0.442 83.2 73.3 78.3 0.2 29.5 3.6 -3.4 93 90 A R S S+ 0 0 171 4,-0.0 -1,-0.1 5,-0.0 -3,-0.0 0.544 71.8 87.9-126.0 -8.4 28.8 4.7 -6.9 94 91 A C S > S- 0 0 4 1,-0.1 4,-2.6 0, 0.0 5,-0.2 -0.401 87.8-102.9 -91.8 165.8 31.2 7.6 -7.7 95 92 A P H > S+ 0 0 74 0, 0.0 4,-1.3 0, 0.0 6,-0.2 0.854 120.7 52.0 -61.0 -34.6 34.7 7.2 -9.1 96 93 A Q H 4>S+ 0 0 75 2,-0.2 5,-2.4 8,-0.2 3,-0.4 0.958 113.0 45.1 -63.6 -48.1 36.4 7.8 -5.7 97 94 A C H >45S+ 0 0 13 1,-0.2 3,-1.7 3,-0.2 5,-0.2 0.896 110.4 53.0 -62.2 -41.8 34.2 5.1 -4.0 98 95 A Q H 3<5S+ 0 0 146 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.752 108.5 51.2 -70.7 -21.8 34.8 2.6 -6.8 99 96 A A T 3<5S- 0 0 75 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.323 121.8-109.4 -89.0 5.4 38.5 3.1 -6.5 100 97 A G T < 5S+ 0 0 32 -3,-1.7 2,-1.1 1,-0.1 3,-0.2 0.558 84.7 124.6 77.1 9.6 38.2 2.5 -2.7 101 98 A R > < + 0 0 141 -5,-2.4 3,-2.0 -6,-0.2 -1,-0.1 -0.508 27.1 160.6 -94.1 62.2 38.9 6.1 -1.7 102 99 A V G > + 0 0 30 -2,-1.1 3,-1.4 1,-0.3 -1,-0.2 0.771 66.0 62.7 -64.0 -25.5 35.6 6.3 0.2 103 100 A N G 3 S+ 0 0 13 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.730 102.2 52.1 -70.0 -20.2 36.8 9.3 2.3 104 101 A L G < S+ 0 0 66 -3,-2.0 -1,-0.3 -8,-0.1 -2,-0.2 0.175 77.9 150.5-100.2 15.0 37.0 11.3 -1.0 105 102 A C X - 0 0 10 -3,-1.4 3,-1.0 1,-0.2 -3,-0.1 -0.207 44.1-145.5 -45.9 128.3 33.5 10.4 -2.0 106 103 A R T 3 S+ 0 0 176 1,-0.2 -1,-0.2 0, 0.0 -4,-0.0 0.625 100.6 45.5 -76.3 -13.0 32.1 13.2 -4.2 107 104 A N T 3 S+ 0 0 40 2,-0.1 -1,-0.2 -18,-0.0 -2,-0.1 -0.140 83.2 161.4-115.5 31.9 28.6 12.6 -2.7 108 105 A L < - 0 0 32 -3,-1.0 2,-0.4 -18,-0.1 -18,-0.2 -0.297 17.0-171.7 -62.4 134.8 29.7 12.3 1.0 109 106 A R E -J 89 0C 120 -20,-2.1 -20,-3.0 -22,-0.0 2,-0.4 -0.999 6.9-155.9-127.1 133.4 27.0 12.8 3.6 110 107 A A E >>> -J 88 0C 5 -2,-0.4 4,-2.5 -22,-0.2 3,-2.1 -0.907 19.7-122.4-117.8 132.0 27.9 13.0 7.3 111 108 A I B 345S+k 115 0D 0 -24,-2.4 5,-0.2 -2,-0.4 6,-0.2 -0.519 107.5 28.7 -62.4 131.7 25.7 12.2 10.4 112 109 A G T 345S+ 0 0 0 3,-3.0 -52,-0.5 -54,-0.3 -1,-0.3 0.451 127.3 47.4 88.1 1.5 25.7 15.5 12.3 113 110 A I T <45S+ 0 0 27 -3,-2.1 -59,-2.1 2,-0.5 -2,-0.2 0.538 129.5 8.2-132.3 -60.7 26.2 17.6 9.2 114 111 A H T <5S+ 0 0 58 -4,-2.5 2,-0.3 -61,-0.2 -3,-0.2 0.538 134.1 39.4-100.2 -16.1 23.8 16.5 6.4 115 112 A R B -D 29 0B 21 0, 0.0 3,-2.4 0, 0.0 -97,-0.3 -0.342 29.8-115.1 -57.1 140.8 22.5 3.0 9.1 127 124 A R G > S+ 0 0 69 -99,-3.4 3,-2.0 1,-0.3 -98,-0.1 0.835 114.2 57.0 -47.4 -45.1 23.7 -0.5 9.7 128 125 A K G 3 S+ 0 0 172 1,-0.3 -1,-0.3 -100,-0.2 -99,-0.1 0.703 105.7 52.6 -62.7 -19.5 26.8 -0.1 7.6 129 126 A Q G < S+ 0 0 19 -3,-2.4 -43,-3.0 -42,-0.1 2,-0.4 0.305 91.9 94.6 -93.9 3.8 27.9 2.8 9.8 130 127 A A E < -H 85 0B 4 -3,-2.0 2,-0.5 -4,-0.2 -45,-0.2 -0.863 51.2-170.8-109.0 131.1 27.5 0.9 13.1 131 128 A F E -H 84 0B 42 -47,-2.3 -47,-2.1 -2,-0.4 2,-0.1 -0.973 21.3-133.7-123.2 113.0 30.4 -0.8 14.7 132 129 A E E -H 83 0B 92 -2,-0.5 -49,-0.3 -49,-0.2 -51,-0.0 -0.391 26.7-179.4 -69.2 141.4 29.6 -3.0 17.7 133 130 A I E -H 82 0B 5 -51,-2.2 -51,-0.6 -2,-0.1 168,-0.1 -0.899 37.2 -71.6-136.2 163.3 31.8 -2.7 20.8 134 131 A P > - 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