==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 10-MAR-09 3GKA . COMPND 2 MOLECULE: N-ETHYLMALEIMIDE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BURKHOLDERIA PSEUDOMALLEI; . AUTHOR SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE . 701 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25769.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 424 60.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 86 12.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 1.7 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 . 2 0.3 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 . 33 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 74 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 180 25.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 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 2 3 1 4 2 0 0 0 0 3 0 2 2 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 4 4 8 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 . 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 0 0 0 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 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 9 A M 0 0 116 0, 0.0 2,-0.2 0, 0.0 297,-0.1 0.000 360.0 360.0 360.0 136.5 18.7 11.1 27.8 2 10 A P - 0 0 32 0, 0.0 2,-0.2 0, 0.0 298,-0.1 -0.544 360.0-131.3 -87.4 146.9 19.9 9.9 24.4 3 11 A S > - 0 0 39 -2,-0.2 3,-1.8 1,-0.1 15,-0.1 -0.615 26.9-117.4 -79.4 150.8 21.5 11.9 21.5 4 12 A L T 3 S+ 0 0 0 1,-0.3 14,-3.2 -2,-0.2 15,-0.2 0.778 118.6 55.3 -53.8 -28.6 20.1 11.4 18.0 5 13 A F T 3 S+ 0 0 54 12,-0.2 -1,-0.3 13,-0.1 14,-0.0 0.398 86.2 101.3 -91.1 1.3 23.7 10.1 17.2 6 14 A D S < S- 0 0 70 -3,-1.8 12,-0.1 1,-0.1 9,-0.0 -0.602 82.2 -99.8 -80.1 146.6 23.6 7.4 20.0 7 15 A P - 0 0 77 0, 0.0 2,-0.4 0, 0.0 9,-0.2 -0.188 35.1-158.7 -58.1 155.0 23.0 3.8 19.0 8 16 A L E -A 15 0A 14 7,-1.5 7,-3.5 9,-0.2 2,-0.5 -0.996 8.2-143.3-136.7 137.5 19.5 2.3 19.5 9 17 A T E -A 14 0A 70 -2,-0.4 2,-0.5 5,-0.3 5,-0.2 -0.907 12.6-172.2-100.2 125.6 18.5 -1.4 19.8 10 18 A I E > -A 13 0A 1 3,-2.8 3,-2.6 -2,-0.5 2,-0.2 -0.991 69.9 -41.8-114.0 124.1 15.2 -2.4 18.2 11 19 A G T 3 S- 0 0 41 -2,-0.5 210,-0.1 246,-0.4 209,-0.1 -0.440 124.2 -30.3 51.6-119.1 14.4 -6.0 19.2 12 20 A D T 3 S+ 0 0 102 208,-0.2 2,-0.5 -2,-0.2 -1,-0.3 0.198 120.2 97.8-105.5 11.2 17.8 -7.8 18.8 13 21 A L E < -A 10 0A 4 -3,-2.6 -3,-2.8 207,-0.3 2,-0.4 -0.896 63.2-146.7-109.0 125.6 19.1 -5.5 16.1 14 22 A T E -A 9 0A 77 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.3 -0.776 8.5-152.7 -94.5 133.2 21.4 -2.6 16.9 15 23 A L E -A 8 0A 2 -7,-3.5 -7,-1.5 -2,-0.4 35,-0.1 -0.849 16.8-133.5-103.9 142.0 21.2 0.7 14.8 16 24 A A S S- 0 0 79 34,-0.4 2,-0.3 -2,-0.4 34,-0.1 0.768 84.2 -5.5 -66.7 -27.9 24.2 2.9 14.5 17 25 A N - 0 0 15 -9,-0.1 -9,-0.2 2,-0.1 -12,-0.2 -0.930 67.4-109.6-155.1 178.2 22.1 6.1 15.2 18 26 A R S S+ 0 0 30 -14,-3.2 287,-2.4 -2,-0.3 2,-0.8 0.054 79.4 109.4-107.4 23.7 18.6 7.3 15.8 19 27 A I E -b 305 0B 0 -15,-0.2 31,-1.6 29,-0.2 32,-0.5 -0.856 55.1-166.9-101.7 101.5 18.2 9.2 12.5 20 28 A I E -bc 306 51B 0 285,-2.5 287,-2.0 -2,-0.8 2,-0.7 -0.645 21.3-129.5 -97.8 140.0 15.7 7.0 10.6 21 29 A M E -bc 307 52B 0 30,-3.2 32,-2.3 -2,-0.3 287,-0.2 -0.806 30.1-135.4 -87.5 119.1 14.8 7.2 6.9 22 30 A A - 0 0 5 285,-2.5 2,-0.2 -2,-0.7 33,-0.1 -0.282 31.2 -88.7 -68.7 153.7 11.0 7.4 6.5 23 31 A P - 0 0 25 0, 0.0 2,-0.4 0, 0.0 32,-0.2 -0.497 50.4-173.2 -65.5 129.4 9.3 5.2 3.9 24 32 A L - 0 0 27 29,-0.3 31,-0.4 -2,-0.2 2,-0.3 -0.891 20.7-146.0-136.0 104.7 9.1 7.1 0.7 25 33 A T + 0 0 35 -2,-0.4 44,-0.1 1,-0.2 32,-0.1 -0.535 29.0 162.9 -58.7 121.0 7.2 6.0 -2.5 26 34 A R - 0 0 1 -2,-0.3 -1,-0.2 42,-0.1 43,-0.1 0.461 40.8-132.7-124.1 -12.2 9.3 7.3 -5.4 27 35 A A + 0 0 10 1,-0.1 3,-0.3 311,-0.1 42,-0.2 0.859 61.6 131.7 61.9 43.0 7.9 5.2 -8.3 28 36 A R + 0 0 10 1,-0.1 11,-0.2 310,-0.1 41,-0.1 0.223 42.2 93.5-105.1 11.3 11.3 4.2 -9.8 29 37 A A S >S- 0 0 1 39,-2.0 5,-1.2 1,-0.2 3,-0.3 0.551 79.8-150.2 -82.6 -8.1 10.5 0.5 -10.1 30 38 A G T > 5 - 0 0 29 38,-0.5 3,-1.7 -3,-0.3 -1,-0.2 0.003 42.6 -42.2 69.7-174.2 9.3 1.0 -13.7 31 39 A D T 3 5S+ 0 0 158 1,-0.3 -1,-0.2 2,-0.1 37,-0.1 0.792 136.3 56.2 -59.4 -31.8 6.7 -0.9 -15.7 32 40 A T T 3 5S- 0 0 105 -3,-0.3 -1,-0.3 2,-0.1 -2,-0.2 0.517 99.1-134.9 -81.3 -4.7 7.8 -4.3 -14.3 33 41 A R T < 5 + 0 0 43 -3,-1.7 38,-1.7 -4,-0.2 -3,-0.2 0.756 60.3 136.8 55.9 29.4 7.4 -3.2 -10.7 34 42 A T < - 0 0 30 -5,-1.2 -1,-0.2 36,-0.2 -2,-0.1 -0.901 59.6-117.3-111.8 126.2 10.8 -4.8 -10.0 35 43 A P - 0 0 2 0, 0.0 2,-0.2 0, 0.0 48,-0.1 -0.293 43.7-173.9 -60.4 153.8 13.4 -3.1 -7.8 36 44 A N > - 0 0 50 -8,-0.1 4,-2.3 45,-0.1 3,-0.2 -0.764 40.4 -77.8-146.4 177.1 16.6 -2.3 -9.8 37 45 A A H > S+ 0 0 53 1,-0.2 4,-1.8 -2,-0.2 5,-0.1 0.797 123.0 55.3 -55.8 -32.9 20.2 -1.0 -9.8 38 46 A L H > S+ 0 0 25 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.923 109.1 45.0 -69.9 -46.0 19.0 2.6 -9.6 39 47 A M H > S+ 0 0 0 -3,-0.2 4,-2.6 1,-0.2 5,-0.3 0.864 109.6 59.3 -61.5 -36.4 17.0 2.0 -6.4 40 48 A A H X S+ 0 0 9 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.918 108.8 41.8 -58.2 -47.1 19.9 0.1 -5.1 41 49 A R H X S+ 0 0 134 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.857 112.4 55.2 -70.2 -38.2 22.3 3.1 -5.3 42 50 A Y H < S+ 0 0 0 -4,-2.0 4,-0.3 2,-0.2 -2,-0.2 0.937 115.3 37.9 -56.6 -51.2 19.6 5.5 -4.0 43 51 A Y H >< S+ 0 0 0 -4,-2.6 3,-2.0 1,-0.2 -2,-0.2 0.949 113.5 56.0 -68.8 -48.6 19.1 3.4 -0.9 44 52 A A H >< S+ 0 0 22 -4,-2.7 3,-1.7 1,-0.3 -2,-0.2 0.870 104.3 53.8 -51.2 -42.0 22.9 2.5 -0.5 45 53 A E T 3< S+ 0 0 75 -4,-2.2 -1,-0.3 1,-0.3 3,-0.2 0.589 109.4 49.1 -74.3 -8.9 23.8 6.2 -0.4 46 54 A R T X S+ 0 0 0 -3,-2.0 3,-1.7 -4,-0.3 -1,-0.3 0.169 78.6 109.4-106.2 14.1 21.3 6.8 2.4 47 55 A A T < + 0 0 5 -3,-1.7 47,-0.1 1,-0.3 -2,-0.1 0.547 56.8 78.5 -73.6 -8.8 22.7 3.8 4.4 48 56 A S T 3 S+ 0 0 59 267,-0.3 -1,-0.3 -3,-0.2 -29,-0.2 0.577 72.5 106.2 -72.4 -10.9 24.2 6.1 7.1 49 57 A A S < S- 0 0 3 -3,-1.7 45,-0.5 266,-0.2 -29,-0.2 -0.479 84.6-124.6 -60.3 138.3 20.7 6.3 8.4 50 58 A G S S- 0 0 3 -31,-1.6 -34,-0.4 1,-0.3 2,-0.3 0.893 94.3 -1.1 -50.5 -43.5 20.3 4.2 11.6 51 59 A L E -c 20 0B 0 -32,-0.5 -30,-3.2 -36,-0.1 2,-0.5 -0.975 66.3-148.2-150.5 138.3 17.5 2.4 9.8 52 60 A I E -cd 21 95B 0 42,-2.4 44,-2.6 -2,-0.3 2,-0.5 -0.928 6.3-160.1-102.1 129.0 15.9 2.7 6.4 53 61 A I E - d 0 96B 0 -32,-2.3 -29,-0.3 -2,-0.5 44,-0.2 -0.954 28.1-129.3-101.1 126.1 12.2 1.9 6.0 54 62 A S E - 0 0 0 42,-2.8 -29,-0.1 -2,-0.5 3,-0.1 -0.251 29.9 -79.7 -72.1 160.6 11.6 1.2 2.3 55 63 A E E - 0 0 0 -31,-0.4 43,-0.5 -32,-0.2 -1,-0.2 -0.184 68.1 -77.3 -45.9 149.2 9.0 2.7 0.1 56 64 A A E - d 0 98B 3 41,-0.1 2,-0.5 -3,-0.1 43,-0.2 -0.302 53.8-159.9 -56.4 134.6 5.6 1.1 0.5 57 65 A T E - d 0 99B 0 41,-2.0 43,-2.3 -3,-0.1 14,-0.2 -0.979 14.8-123.5-132.3 119.7 5.6 -2.2 -1.3 58 66 A S E -ed 71 100B 0 12,-1.6 14,-2.1 -2,-0.5 15,-0.3 -0.353 8.9-156.1 -70.2 135.8 2.4 -4.0 -2.4 59 67 A V S S+ 0 0 5 41,-2.2 -1,-0.1 12,-0.2 42,-0.1 0.470 77.5 7.9 -88.4 -3.9 1.9 -7.5 -1.2 60 68 A T S > S- 0 0 31 40,-0.3 3,-1.9 1,-0.1 -1,-0.2 -0.955 79.1-102.0-170.1 152.7 -0.4 -8.4 -4.1 61 69 A P G > S+ 0 0 70 0, 0.0 3,-1.4 0, 0.0 -1,-0.1 0.844 120.2 60.4 -46.8 -40.2 -1.8 -7.0 -7.4 62 70 A Q G 3 S+ 0 0 60 1,-0.3 55,-0.4 -3,-0.1 41,-0.1 0.746 100.6 55.4 -59.8 -27.7 -5.0 -6.2 -5.6 63 71 A G G < S+ 0 0 0 -3,-1.9 39,-1.0 37,-0.1 2,-0.4 0.044 81.7 112.7 -99.6 24.7 -3.0 -3.8 -3.3 64 72 A V < + 0 0 4 -3,-1.4 43,-0.3 37,-0.1 46,-0.1 -0.778 27.7 160.4 -96.1 139.8 -1.5 -1.7 -6.0 65 73 A G + 0 0 2 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.366 55.6 46.5-139.2 1.1 -2.5 1.9 -6.3 66 74 A Y S > S- 0 0 20 44,-0.1 3,-0.8 3,-0.1 2,-0.2 -0.977 81.3 -97.0-146.5 156.5 0.1 3.7 -8.3 67 75 A A T 3 S+ 0 0 55 -2,-0.3 -38,-0.1 1,-0.2 -37,-0.1 -0.519 100.3 4.5 -72.5 137.8 2.2 3.4 -11.4 68 76 A S T 3 S+ 0 0 22 1,-0.2 -39,-2.0 -2,-0.2 -38,-0.5 0.675 86.5 138.6 65.9 22.8 5.8 2.0 -11.2 69 77 A T < - 0 0 1 -3,-0.8 -1,-0.2 -42,-0.2 -12,-0.1 -0.783 54.0-110.8 -93.9 144.4 5.7 1.2 -7.5 70 78 A P - 0 0 0 0, 0.0 -12,-1.6 0, 0.0 2,-0.2 -0.317 25.1-151.4 -80.2 158.9 7.3 -2.1 -6.5 71 79 A G B -e 58 0B 0 -38,-1.7 -12,-0.2 -14,-0.2 -13,-0.0 -0.690 13.9-154.3-114.8 174.0 5.7 -5.3 -5.3 72 80 A I S S+ 0 0 0 -14,-2.1 89,-0.2 -2,-0.2 -13,-0.1 -0.034 75.2 86.5-136.5 28.3 6.9 -8.2 -3.1 73 81 A W S S+ 0 0 75 -15,-0.3 -14,-0.1 88,-0.1 -13,-0.0 0.718 77.0 70.0 -97.8 -25.7 4.7 -11.1 -4.4 74 82 A S S > S- 0 0 16 1,-0.1 4,-1.8 -14,-0.0 5,-0.1 -0.582 76.1-129.6 -98.0 155.4 6.8 -12.3 -7.3 75 83 A P H > S+ 0 0 89 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.805 112.6 56.9 -65.7 -31.0 10.2 -14.2 -7.5 76 84 A E H > S+ 0 0 128 2,-0.2 4,-1.6 1,-0.2 5,-0.1 0.893 107.5 47.9 -64.5 -41.0 11.4 -11.6 -10.0 77 85 A Q H > S+ 0 0 6 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.879 107.2 55.5 -67.2 -41.1 10.6 -8.9 -7.4 78 86 A V H X S+ 0 0 18 -4,-1.8 4,-1.9 1,-0.2 -2,-0.2 0.941 108.2 48.6 -55.5 -50.0 12.4 -10.8 -4.7 79 87 A D H X S+ 0 0 115 -4,-2.0 4,-1.0 2,-0.2 -1,-0.2 0.853 110.6 52.7 -57.8 -38.2 15.6 -10.9 -6.9 80 88 A G H >X S+ 0 0 4 -4,-1.6 4,-1.1 1,-0.2 3,-1.0 0.962 108.8 47.8 -61.7 -52.3 15.2 -7.1 -7.4 81 89 A W H 3X S+ 0 0 0 -4,-2.8 4,-2.9 1,-0.3 5,-0.2 0.802 101.4 65.9 -59.3 -32.0 15.0 -6.4 -3.7 82 90 A R H 3X S+ 0 0 101 -4,-1.9 4,-2.3 1,-0.2 -1,-0.3 0.853 98.4 53.9 -58.0 -36.8 18.1 -8.6 -3.2 83 91 A L H S+ 0 0 0 -4,-2.5 5,-2.7 2,-0.2 4,-0.2 0.923 113.3 46.0 -62.8 -46.6 22.5 -1.2 1.6 89 97 A H H ><5S+ 0 0 70 -4,-2.5 3,-1.1 3,-0.2 -2,-0.2 0.857 107.5 56.6 -66.6 -36.5 24.3 -3.8 3.8 90 98 A A H 3<5S+ 0 0 93 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.853 109.0 48.3 -62.4 -31.8 27.6 -3.3 1.9 91 99 A A T 3<5S- 0 0 56 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.445 125.7-104.3 -86.9 -3.3 27.3 0.4 2.7 92 100 A G T < 5S+ 0 0 61 -3,-1.1 -3,-0.2 1,-0.2 -2,-0.1 0.527 74.9 130.7 96.9 9.1 26.6 -0.4 6.4 93 101 A G < - 0 0 5 -5,-2.7 2,-0.4 -6,-0.1 -1,-0.2 -0.257 49.5-134.6 -90.4 174.4 22.9 0.2 6.6 94 102 A R - 0 0 90 -45,-0.5 -42,-2.4 -47,-0.1 2,-0.4 -0.967 23.2-167.0-121.9 145.2 19.8 -1.6 8.0 95 103 A I E -d 52 0B 0 -2,-0.4 73,-2.7 -44,-0.2 74,-0.8 -0.991 11.8-166.5-142.9 131.1 16.6 -1.8 5.9 96 104 A F E -df 53 169B 0 -44,-2.6 -42,-2.8 -2,-0.4 2,-0.5 -0.923 24.0-128.6-109.2 139.6 13.0 -2.9 6.7 97 105 A L E - f 0 170B 0 72,-2.2 74,-2.3 -2,-0.4 2,-0.7 -0.777 17.2-135.6 -87.0 125.4 10.5 -3.5 3.9 98 106 A Q E -df 56 171B 4 -43,-0.5 -41,-2.0 -2,-0.5 2,-0.4 -0.729 18.4-144.4 -79.7 116.5 7.2 -1.7 4.3 99 107 A L E -df 57 172B 1 72,-2.6 74,-2.0 -2,-0.7 2,-0.3 -0.732 26.9-172.9 -87.5 131.2 4.4 -4.2 3.6 100 108 A W E +d 58 0B 2 -43,-2.3 -41,-2.2 -2,-0.4 2,-0.3 -0.936 32.7 172.9-136.9 139.2 1.5 -2.5 1.8 101 109 A H - 0 0 4 -2,-0.3 78,-2.5 72,-0.3 79,-0.3 -0.921 19.0-157.0-139.3 119.3 -2.1 -2.9 0.5 102 110 A V > - 0 0 0 -39,-1.0 3,-1.9 -2,-0.3 -39,-0.1 0.730 22.8-177.6 -71.0 -20.3 -3.7 0.3 -0.8 103 111 A G T 3 S- 0 0 0 1,-0.3 14,-0.3 75,-0.2 15,-0.2 -0.357 70.5 -2.7 57.6-130.2 -7.3 -1.0 -0.2 104 112 A R T 3 S+ 0 0 5 1,-0.2 2,-2.2 12,-0.2 -1,-0.3 0.679 113.7 90.1 -70.4 -16.5 -9.8 1.6 -1.4 105 113 A V S < S+ 0 0 2 -3,-1.9 2,-0.2 72,-0.2 -1,-0.2 -0.482 79.2 74.0 -81.0 72.9 -7.0 4.1 -2.4 106 114 A S - 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