==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER BIOSYNTHETIC PROTEIN 13-FEB-13 4J7H . COMPND 2 MOLECULE: EVAA 2,3-DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AMYCOLATOPSIS ORIENTALIS; . AUTHOR H.M.HOLDEN,R.L.KUBIAK,J.B.THODEN . 890 6 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 39551.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 588 66.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 47 5.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 207 23.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.7 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 . 2 0.2 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 . 82 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 97 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 127 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 2 0 4 2 2 0 1 0 2 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 0 0 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 0 0 PARALLEL BRIDGES PER LADDER . 3 2 8 11 3 0 6 2 2 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 0 0 4 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 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 11 A A 0 0 147 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 78.8 5.6 21.6 48.0 2 12 A V - 0 0 151 1,-0.0 3,-0.0 0, 0.0 0, 0.0 -0.410 360.0-166.3 -83.9 161.1 5.8 17.7 47.9 3 13 A R - 0 0 121 -2,-0.1 4,-0.1 4,-0.0 -1,-0.0 -0.950 36.5 -73.2-137.5 163.5 2.8 15.6 49.2 4 14 A P > - 0 0 74 0, 0.0 3,-2.0 0, 0.0 0, 0.0 -0.250 41.3-122.8 -54.9 147.3 2.4 11.9 50.0 5 15 A R T 3 S+ 0 0 257 1,-0.3 0, 0.0 -3,-0.0 0, 0.0 0.783 116.3 46.5 -62.3 -26.6 2.3 9.7 46.9 6 16 A D T 3 S+ 0 0 125 3,-0.0 3,-0.4 0, 0.0 -1,-0.3 0.022 86.7 151.1 -98.7 15.6 -1.1 8.4 48.1 7 17 A H < + 0 0 79 -3,-2.0 -4,-0.0 1,-0.2 0, 0.0 -0.179 60.3 13.9 -55.0 141.1 -2.4 12.0 48.9 8 18 A H S S- 0 0 95 1,-0.2 2,-0.3 2,-0.0 -1,-0.2 0.935 76.5-169.9 64.3 50.2 -6.2 12.7 48.7 9 19 A D - 0 0 105 -3,-0.4 3,-0.3 1,-0.1 4,-0.2 -0.600 9.2-164.1 -73.3 129.9 -7.4 9.1 48.6 10 20 A Y > + 0 0 11 -2,-0.3 4,-2.6 1,-0.2 3,-0.3 0.382 57.4 107.7 -98.7 10.8 -11.1 9.3 47.7 11 21 A A H > S+ 0 0 6 1,-0.2 4,-2.6 2,-0.2 222,-0.2 0.850 79.1 46.8 -63.0 -42.8 -11.9 5.7 48.8 12 22 A D H > S+ 0 0 125 -3,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.894 114.4 47.8 -63.4 -37.0 -13.9 6.6 51.9 13 23 A R H > S+ 0 0 72 -3,-0.3 4,-2.2 2,-0.2 107,-0.4 0.871 112.8 49.5 -66.8 -40.2 -15.9 9.3 50.1 14 24 A I H X S+ 0 0 0 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.915 110.4 49.8 -65.6 -46.2 -16.6 6.8 47.3 15 25 A A H X S+ 0 0 56 -4,-2.6 4,-1.5 -5,-0.2 -2,-0.2 0.905 110.4 50.7 -61.7 -41.9 -17.7 4.1 49.7 16 26 A L H X S+ 0 0 89 -4,-2.4 4,-0.6 1,-0.2 3,-0.2 0.925 111.2 47.9 -60.2 -43.5 -20.0 6.6 51.5 17 27 A S H >< S+ 0 0 0 -4,-2.2 190,-1.9 1,-0.2 3,-0.9 0.871 109.7 52.9 -63.9 -40.8 -21.6 7.7 48.2 18 28 A A H 3< S+ 0 0 9 -4,-2.3 -1,-0.2 188,-0.3 -2,-0.2 0.767 109.1 50.8 -67.4 -26.7 -22.1 4.0 47.2 19 29 A A H 3< S+ 0 0 72 -4,-1.5 2,-0.4 -3,-0.2 -1,-0.2 0.566 98.9 78.1 -86.0 -8.5 -23.9 3.2 50.4 20 30 A T << + 0 0 25 -3,-0.9 187,-0.6 -4,-0.6 188,-0.4 -0.863 43.1 172.0-106.9 127.9 -26.3 6.2 50.2 21 31 A T + 0 0 50 -2,-0.4 2,-1.4 186,-0.2 7,-0.4 0.484 58.7 91.3-114.0 -4.4 -29.5 6.2 47.9 22 32 A D - 0 0 135 5,-0.1 5,-0.1 182,-0.1 2,-0.1 -0.629 62.8-173.5 -88.6 95.9 -31.0 9.3 49.1 23 33 A G - 0 0 17 -2,-1.4 181,-0.1 3,-0.5 -2,-0.1 -0.401 33.7-118.0 -84.0 157.0 -29.6 11.9 46.8 24 34 A V S S+ 0 0 56 1,-0.1 3,-0.1 -2,-0.1 -1,-0.1 0.756 104.9 40.2 -58.1 -32.4 -30.1 15.7 47.0 25 35 A Q S S- 0 0 63 178,-0.5 2,-0.3 1,-0.3 -1,-0.1 0.937 120.3 -6.7 -99.7 -46.5 -31.9 16.0 43.6 26 36 A M - 0 0 33 177,-0.4 -3,-0.5 176,-0.0 -1,-0.3 -0.990 64.4-113.2-150.7 145.1 -34.4 13.2 42.9 27 37 A R >> - 0 0 169 -2,-0.3 3,-1.0 1,-0.1 4,-0.6 -0.548 39.9-113.9 -78.1 156.6 -35.3 9.9 44.6 28 38 A T H >> S+ 0 0 22 -7,-0.4 3,-1.3 1,-0.3 4,-0.6 0.830 110.7 65.2 -63.7 -32.2 -34.3 7.0 42.4 29 39 A E H 34 S+ 0 0 145 1,-0.3 4,-0.4 2,-0.2 3,-0.4 0.831 102.7 52.2 -60.2 -35.7 -37.8 5.8 41.6 30 40 A D H X> S+ 0 0 60 -3,-1.0 4,-2.7 1,-0.2 3,-0.7 0.717 85.8 81.6 -70.6 -24.8 -38.4 9.1 39.8 31 41 A V H S+ 0 0 55 -3,-0.7 4,-6.1 -4,-0.4 -2,-0.2 0.961 113.2 44.5 -66.2 -52.9 -39.8 9.3 35.0 34 44 A W H X S+ 0 0 30 -4,-2.7 4,-3.7 2,-0.3 5,-0.3 0.957 120.8 41.1 -50.1 -54.1 -37.3 12.2 34.6 35 45 A I H X S+ 0 0 0 -4,-5.4 4,-6.2 2,-0.2 -2,-0.3 0.946 115.7 50.4 -57.1 -46.8 -35.6 10.1 31.9 36 46 A A H X S+ 0 0 44 -4,-5.1 4,-5.7 -5,-0.3 -2,-0.3 0.954 113.4 47.1 -54.8 -49.4 -39.1 9.1 30.7 37 47 A E H X S+ 0 0 85 -4,-6.1 4,-3.0 2,-0.3 -2,-0.2 0.883 118.7 38.0 -60.4 -41.9 -39.8 12.9 30.7 38 48 A R H X S+ 0 0 39 -4,-3.7 4,-1.3 2,-0.2 -2,-0.2 0.893 116.9 53.2 -76.0 -37.4 -36.5 13.7 28.9 39 49 A R H >< S+ 0 0 63 -4,-6.2 3,-0.5 -5,-0.3 -2,-0.3 0.966 117.0 39.7 -52.1 -53.2 -37.1 10.5 26.9 40 50 A D H 3< S+ 0 0 142 -4,-5.7 -2,-0.2 1,-0.2 -1,-0.2 0.876 112.6 52.9 -63.5 -39.0 -40.6 12.1 26.2 41 51 A A H 3< S+ 0 0 45 -4,-3.0 2,-0.3 -5,-0.2 -1,-0.2 0.674 83.9 113.6 -73.4 -14.9 -39.4 15.7 25.7 42 52 A N << - 0 0 36 -4,-1.3 94,-0.0 -3,-0.5 -3,-0.0 -0.410 47.5-170.9 -65.4 122.0 -36.9 14.5 23.2 43 53 A V + 0 0 116 -2,-0.3 2,-0.2 2,-0.0 -1,-0.2 0.748 52.6 95.0 -80.1 -25.1 -37.8 15.8 19.7 44 54 A F + 0 0 74 250,-0.1 2,-0.3 91,-0.0 250,-0.0 -0.493 43.5 173.4 -85.4 137.1 -35.3 13.8 17.7 45 55 A H - 0 0 87 250,-2.9 250,-3.3 -2,-0.2 2,-0.4 -0.880 22.0-129.7-130.7 174.1 -35.9 10.5 15.9 46 56 A V E -A 294 0A 37 -2,-0.3 2,-0.4 248,-0.2 248,-0.2 -0.946 16.7-172.1-131.7 131.0 -33.8 8.5 13.5 47 57 A E E -A 293 0A 88 246,-2.6 246,-2.7 -2,-0.4 2,-0.2 -0.989 28.1-115.7-127.9 140.1 -34.5 7.0 10.1 48 58 A R E -A 292 0A 118 -2,-0.4 244,-0.3 244,-0.2 229,-0.0 -0.480 39.4-178.8 -66.7 135.1 -32.5 4.6 7.9 49 59 A I E -A 291 0A 25 242,-2.4 242,-0.5 -2,-0.2 5,-0.1 -0.933 31.7 -95.2-132.7 157.7 -31.4 6.1 4.6 50 60 A P > - 0 0 40 0, 0.0 3,-1.8 0, 0.0 4,-0.3 -0.377 39.4-113.2 -68.0 153.0 -29.4 5.0 1.5 51 61 A F G > S+ 0 0 15 225,-2.5 3,-1.9 1,-0.3 6,-0.1 0.871 115.2 66.2 -54.0 -34.2 -25.7 5.9 1.6 52 62 A A G 3 S+ 0 0 91 224,-0.5 -1,-0.3 1,-0.3 225,-0.1 0.767 95.3 56.2 -63.3 -22.9 -26.4 8.3 -1.3 53 63 A D G < S+ 0 0 104 -3,-1.8 -1,-0.3 2,-0.1 2,-0.2 0.398 76.0 119.2 -94.4 4.4 -28.6 10.5 0.9 54 64 A L < - 0 0 16 -3,-1.9 2,-0.6 -4,-0.3 239,-0.1 -0.501 60.1-140.0 -57.9 134.3 -25.8 11.1 3.4 55 65 A D S S- 0 0 109 -2,-0.2 246,-0.4 1,-0.2 3,-0.1 -0.887 80.6 -1.1-101.1 123.2 -25.1 14.8 3.6 56 66 A Q S S+ 0 0 90 -2,-0.6 13,-3.4 1,-0.3 2,-0.4 0.497 111.4 100.0 74.4 2.6 -21.4 15.7 3.9 57 67 A W E +F 68 0B 15 11,-0.3 2,-0.3 -6,-0.1 -1,-0.3 -0.915 45.7 161.2-108.9 149.5 -20.3 12.0 4.0 58 68 A W E -F 67 0B 95 9,-2.4 9,-2.7 -2,-0.4 2,-0.8 -0.988 48.5-103.8-156.8 159.0 -19.0 10.2 0.9 59 69 A F E -F 66 0B 54 -2,-0.3 7,-0.2 7,-0.2 6,-0.1 -0.826 51.6-128.4 -83.5 109.4 -17.0 7.2 -0.2 60 70 A E > - 0 0 60 5,-2.7 4,-1.9 -2,-0.8 5,-0.1 -0.139 19.4-113.6 -73.7 154.4 -13.7 8.9 -0.9 61 71 A G T 4 S+ 0 0 67 1,-0.2 -1,-0.1 2,-0.2 -2,-0.0 0.901 99.3 31.3 -66.0 -47.0 -12.3 8.2 -4.3 62 72 A V T 4 S+ 0 0 140 1,-0.2 -1,-0.2 2,-0.0 -2,-0.0 0.882 131.9 28.1 -82.0 -38.3 -9.1 6.2 -4.1 63 73 A T T 4 S- 0 0 28 2,-0.1 204,-2.3 204,-0.1 205,-0.3 0.772 88.5-136.7 -92.8 -24.4 -9.7 4.2 -0.9 64 74 A G < + 0 0 14 -4,-1.9 -3,-0.1 1,-0.3 2,-0.1 0.573 49.6 155.6 68.6 12.6 -13.5 4.0 -0.9 65 75 A N - 0 0 9 -6,-0.1 -5,-2.7 201,-0.1 2,-0.7 -0.388 49.7-118.6 -67.2 146.3 -13.4 4.8 2.8 66 76 A L E +FG 59 76B 1 10,-2.2 10,-2.2 -7,-0.2 2,-0.3 -0.783 50.4 164.0 -91.3 116.2 -16.5 6.4 4.2 67 77 A V E -F 58 0B 14 -9,-2.7 -9,-2.4 -2,-0.7 2,-0.4 -0.913 42.9-112.4-136.9 153.0 -15.5 9.8 5.4 68 78 A H E > -F 57 0B 25 4,-0.5 3,-2.2 6,-0.4 -11,-0.3 -0.750 29.1-131.8 -84.4 133.9 -17.0 13.2 6.5 69 79 A R T 3 S+ 0 0 139 -13,-3.4 -1,-0.1 -2,-0.4 -12,-0.1 0.730 104.8 58.1 -62.3 -20.3 -16.0 15.9 4.0 70 80 A S T 3 S- 0 0 63 -14,-0.4 -1,-0.3 2,-0.1 3,-0.1 0.608 109.0-121.5 -78.2 -12.1 -14.9 18.2 6.8 71 81 A G S < S+ 0 0 70 -3,-2.2 -2,-0.1 1,-0.3 -1,-0.0 0.337 76.0 120.0 83.4 -6.4 -12.4 15.7 8.1 72 82 A R + 0 0 103 -5,-0.0 -4,-0.5 76,-0.0 -1,-0.3 -0.196 56.5 21.0 -80.6 177.2 -14.2 15.7 11.5 73 83 A F S S- 0 0 58 -3,-0.1 2,-0.2 -6,-0.1 74,-0.0 -0.276 100.4 -44.3 67.6-149.9 -15.8 12.7 13.1 74 84 A F - 0 0 6 29,-0.1 -6,-0.4 30,-0.0 2,-0.3 -0.555 44.5-138.5-114.3 174.5 -14.8 9.1 12.3 75 85 A T E - H 0 102B 28 27,-2.5 27,-2.6 -2,-0.2 2,-0.6 -0.926 11.5-133.7-128.4 157.1 -14.2 7.1 9.1 76 86 A I E +GH 66 101B 2 -10,-2.2 -10,-2.2 -2,-0.3 190,-0.2 -0.977 42.6 155.7-106.7 123.0 -15.1 3.6 8.1 77 87 A E E - H 0 100B 10 23,-2.5 23,-2.2 -2,-0.6 2,-0.3 -0.536 39.8 -88.1-127.9-169.9 -12.0 1.9 6.6 78 88 A G E -IH 264 99B 0 186,-2.3 186,-2.1 21,-0.3 2,-0.4 -0.772 28.8-162.1-109.0 159.2 -10.9 -1.7 6.1 79 89 A L E -IH 263 98B 1 19,-2.1 19,-2.1 -2,-0.3 2,-0.4 -0.998 4.1-164.5-140.0 136.0 -8.9 -4.0 8.4 80 90 A H E -IH 262 97B 19 182,-2.8 182,-2.4 -2,-0.4 2,-0.4 -0.991 13.8-173.7-119.7 125.6 -7.1 -7.2 7.6 81 91 A V E +IH 261 96B 0 15,-2.5 15,-2.0 -2,-0.4 2,-0.4 -0.954 9.5 179.7-119.2 137.7 -6.1 -9.5 10.5 82 92 A I E -IH 260 95B 30 178,-2.6 178,-3.2 -2,-0.4 2,-0.6 -0.997 9.7-165.5-131.2 127.4 -3.9 -12.6 10.6 83 93 A E E -IH 259 94B 4 11,-2.7 11,-1.7 -2,-0.4 176,-0.2 -0.975 22.3-148.7-105.0 116.3 -3.2 -14.6 13.7 84 94 A H E -I 258 0B 56 174,-2.5 7,-0.8 -2,-0.6 174,-0.6 -0.557 20.7-162.6 -84.3 147.2 -0.3 -17.0 12.9 85 95 A D + 0 0 94 -2,-0.2 4,-0.1 5,-0.2 -1,-0.1 0.239 59.4 113.4 -97.6 8.8 0.2 -20.4 14.4 86 96 A G S > S- 0 0 41 172,-0.1 3,-1.2 2,-0.1 172,-0.0 0.584 84.8 -45.2 -81.7-148.8 3.9 -20.4 13.3 87 97 A P T 3 S+ 0 0 142 0, 0.0 -1,-0.1 0, 0.0 3,-0.0 0.813 136.6 24.9 -49.6 -37.0 7.4 -20.4 14.7 88 98 A H T 3 S+ 0 0 123 1,-0.0 2,-0.3 170,-0.0 -2,-0.1 0.070 109.9 71.6-127.7 35.1 6.5 -17.6 17.2 89 99 A G < - 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0 0 5 -2,-0.4 4,-1.8 -90,-0.3 3,-0.5 -0.519 22.2-121.1 -78.9 152.5 -39.9 45.6 44.7 863 436 B P H > S+ 0 0 23 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.905 115.7 58.3 -53.8 -37.5 -42.6 42.9 43.8 864 437 B A H > S+ 0 0 27 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.881 102.9 52.1 -64.9 -33.8 -45.0 44.8 46.0 865 438 B Q H > S+ 0 0 8 -3,-0.5 4,-2.0 2,-0.2 -1,-0.2 0.908 110.3 48.9 -62.8 -39.5 -44.4 48.0 43.8 866 439 B L H X S+ 0 0 1 -4,-1.8 4,-1.4 2,-0.2 -2,-0.2 0.920 108.9 53.1 -66.6 -41.8 -45.2 45.8 40.8 867 440 B T H >< S+ 0 0 14 -4,-2.9 3,-0.5 1,-0.2 -1,-0.2 0.917 109.2 50.2 -57.3 -46.1 -48.4 44.5 42.5 868 441 B A H >< S+ 0 0 51 -4,-2.4 3,-1.7 1,-0.2 -1,-0.2 0.900 106.0 54.2 -61.6 -39.3 -49.5 48.0 43.2 869 442 B L H >< S+ 0 0 18 -4,-2.0 3,-2.3 1,-0.3 -1,-0.2 0.762 90.7 75.7 -67.4 -21.7 -49.0 49.1 39.6 870 443 B T T << S+ 0 0 2 -4,-1.4 -1,-0.3 -3,-0.5 -2,-0.2 0.551 75.9 77.6 -71.2 -1.8 -51.3 46.3 38.4 871 444 B R T < S+ 0 0 124 -3,-1.7 2,-0.3 -4,-0.2 -1,-0.3 0.629 101.6 46.8 -67.6 -16.1 -54.2 48.4 39.6 872 445 B H S X S- 0 0 109 -3,-2.3 3,-0.5 -4,-0.1 4,-0.3 -0.865 90.0-109.4-124.3 157.9 -53.6 50.2 36.4 873 446 B G T 3 S+ 0 0 27 -2,-0.3 -253,-0.2 1,-0.2 -2,-0.1 -0.517 87.9 25.0 -84.9 158.1 -52.9 49.3 32.8 874 447 B H T 3 S+ 0 0 33 2,-0.2 -1,-0.2 -255,-0.2 3,-0.1 0.597 93.9 92.7 74.1 15.4 -49.7 49.6 30.7 875 448 B Y S < S+ 0 0 51 -3,-0.5 -86,-3.1 1,-0.3 2,-0.5 0.827 84.9 37.2-101.0 -40.4 -47.3 49.4 33.6 876 449 B V B S-v 789 0I 0 -4,-0.3 -1,-0.3 -88,-0.2 -2,-0.2 -0.942 79.3-138.9-121.7 118.9 -46.5 45.7 33.9 877 450 B N > - 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