==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-JUN-11 3SCY . COMPND 2 MOLECULE: HYPOTHETICAL BACTERIAL 6-PHOSPHOGLUCONOLACTONASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES FRAGILIS; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 356 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14107.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 219 61.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 152 42.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 13 3.7 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 . 1 0.3 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 . 27 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 3.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 9 2.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 1 1 2 3 4 8 2 2 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 6 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 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 29 A D 0 0 135 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 42.3 -23.1 52.6 -1.1 2 30 A P + 0 0 125 0, 0.0 2,-0.3 0, 0.0 3,-0.0 -0.196 360.0 174.5 -55.1 140.2 -24.1 52.4 2.7 3 31 A S > - 0 0 55 1,-0.1 3,-1.4 0, 0.0 4,-0.4 -0.963 47.9-116.1-143.8 157.3 -26.2 49.3 3.5 4 32 A T G > S+ 0 0 111 -2,-0.3 3,-0.7 1,-0.3 4,-0.3 0.835 117.3 63.5 -60.7 -30.2 -27.7 47.6 6.7 5 33 A T G > S+ 0 0 73 1,-0.2 3,-0.9 2,-0.2 -1,-0.3 0.670 80.0 82.6 -68.5 -22.4 -25.3 44.7 5.7 6 34 A D G < S+ 0 0 98 -3,-1.4 -1,-0.2 1,-0.3 -2,-0.2 0.889 102.7 32.5 -51.5 -46.9 -22.2 46.9 6.2 7 35 A S G < S+ 0 0 30 -3,-0.7 24,-2.7 -4,-0.4 2,-0.7 0.488 101.7 100.8 -89.3 -5.1 -22.2 46.2 9.9 8 36 A E E < -A 30 0A 59 -3,-0.9 2,-0.2 -4,-0.3 22,-0.2 -0.757 53.9-171.6 -89.2 114.4 -23.6 42.7 9.4 9 37 A L E -A 29 0A 6 20,-3.2 20,-2.8 -2,-0.7 2,-0.6 -0.658 22.7-126.8 -96.7 156.8 -21.1 40.0 9.6 10 38 A T E -AB 28 355A 2 345,-2.6 345,-2.3 -2,-0.2 2,-0.4 -0.931 29.1-158.9-102.9 125.3 -21.6 36.3 8.8 11 39 A X E -AB 27 354A 0 16,-3.1 16,-2.1 -2,-0.6 2,-0.4 -0.904 8.0-155.6-110.6 135.0 -20.5 34.1 11.7 12 40 A L E -AB 26 353A 0 341,-2.6 341,-2.0 -2,-0.4 2,-0.5 -0.870 9.7-161.0-103.2 134.8 -19.5 30.5 11.6 13 41 A V E -AB 25 352A 0 12,-2.7 12,-2.3 -2,-0.4 2,-0.2 -0.966 1.5-163.2-125.1 116.1 -19.9 28.4 14.7 14 42 A G E + B 0 351A 0 337,-2.6 336,-2.9 -2,-0.5 337,-1.4 -0.635 18.7 172.8 -90.1 151.9 -18.1 25.1 15.2 15 43 A T E - B 0 349A 0 32,-0.5 2,-0.4 8,-0.3 333,-0.1 -0.884 38.3 -99.4-144.8 173.5 -19.2 22.7 17.9 16 44 A Y - 0 0 31 332,-1.4 3,-0.4 -2,-0.3 5,-0.3 -0.873 27.9-155.2 -97.5 138.5 -18.8 19.2 19.4 17 45 A T + 0 0 31 -2,-0.4 -1,-0.1 1,-0.2 331,-0.0 0.189 64.5 106.5-105.4 19.9 -21.6 16.9 18.2 18 46 A S S S+ 0 0 104 330,-0.1 -1,-0.2 2,-0.1 2,-0.0 0.658 91.1 31.7 -67.8 -18.7 -21.7 14.4 21.2 19 47 A G S S- 0 0 36 -3,-0.4 -2,-0.0 328,-0.1 328,-0.0 0.211 127.9 -45.6-106.4-130.4 -24.9 16.1 22.3 20 48 A N S S+ 0 0 149 -2,-0.0 2,-0.1 2,-0.0 -3,-0.1 0.433 91.5 118.6 -90.5 -5.9 -27.7 17.8 20.3 21 49 A S - 0 0 8 -5,-0.3 3,-0.0 1,-0.1 -2,-0.0 -0.451 51.4-156.5 -67.2 137.7 -25.5 19.9 17.9 22 50 A K - 0 0 96 -2,-0.1 22,-1.9 21,-0.1 2,-0.3 0.728 51.6-101.4 -80.0 -26.6 -25.8 19.1 14.2 23 51 A G E S+ C 0 43A 0 20,-0.3 2,-0.5 -7,-0.1 -8,-0.3 -0.729 87.2 29.6 147.0 -98.3 -22.4 20.5 13.5 24 52 A I E - C 0 42A 0 18,-2.4 18,-2.6 -2,-0.3 2,-0.4 -0.907 60.1-166.9-103.9 135.1 -21.8 23.9 12.0 25 53 A Y E -AC 13 41A 43 -12,-2.3 -12,-2.7 -2,-0.5 2,-0.4 -0.906 4.3-155.7-119.1 142.4 -24.2 26.8 12.7 26 54 A T E +AC 12 40A 1 14,-2.6 13,-2.9 -2,-0.4 14,-0.8 -0.930 14.9 173.5-121.3 146.7 -24.2 30.1 10.8 27 55 A F E -AC 11 38A 13 -16,-2.1 -16,-3.1 -2,-0.4 2,-0.4 -0.974 34.1-120.3-143.3 155.3 -25.6 33.5 12.0 28 56 A R E -AC 10 37A 45 9,-3.1 9,-2.0 -2,-0.3 2,-0.4 -0.841 34.4-168.7 -91.6 135.3 -25.8 37.1 10.9 29 57 A F E -AC 9 36A 0 -20,-2.8 -20,-3.2 -2,-0.4 2,-0.7 -0.980 15.8-144.3-129.6 124.1 -24.1 39.2 13.7 30 58 A N E > -A 8 0A 31 5,-3.1 4,-2.9 -2,-0.4 3,-0.3 -0.762 7.2-164.5 -88.8 113.3 -24.4 43.0 13.8 31 59 A E T 4 S+ 0 0 22 -24,-2.7 282,-0.2 -2,-0.7 -1,-0.1 0.372 88.5 50.6 -79.2 4.7 -21.0 44.5 15.0 32 60 A E T 4 S+ 0 0 89 -25,-0.2 -1,-0.2 3,-0.1 -24,-0.1 0.640 127.4 18.6-108.9 -23.3 -22.6 47.9 15.8 33 61 A T T 4 S- 0 0 65 -3,-0.3 -2,-0.2 2,-0.2 3,-0.1 0.605 91.7-125.1-119.8 -21.5 -25.6 46.6 17.8 34 62 A G < + 0 0 0 -4,-2.9 2,-0.2 1,-0.3 -3,-0.1 0.462 61.0 141.4 85.3 2.8 -24.7 43.1 19.0 35 63 A E - 0 0 104 -5,-0.2 -5,-3.1 -6,-0.0 2,-0.3 -0.496 31.1-164.7 -76.5 147.0 -27.9 41.6 17.5 36 64 A S E -C 29 0A 43 -7,-0.2 -7,-0.2 -2,-0.2 -28,-0.0 -0.891 13.3-163.5-134.4 160.4 -27.8 38.2 15.8 37 65 A L E -C 28 0A 106 -9,-2.0 -9,-3.1 -2,-0.3 2,-0.1 -0.959 24.9-122.1-141.9 126.1 -29.9 36.1 13.5 38 66 A P E +C 27 0A 98 0, 0.0 -11,-0.3 0, 0.0 3,-0.1 -0.401 32.7 171.4 -67.5 141.1 -29.7 32.3 12.8 39 67 A L E - 0 0 49 -13,-2.9 2,-0.3 1,-0.4 -12,-0.2 0.730 49.9 -39.4-114.2 -60.4 -29.1 31.6 9.1 40 68 A S E -C 26 0A 36 -14,-0.8 -14,-2.6 42,-0.2 -1,-0.4 -0.857 44.5-139.9-155.0-174.9 -28.4 27.9 8.4 41 69 A D E -C 25 0A 69 -2,-0.3 2,-0.4 -16,-0.2 43,-0.3 -0.967 7.3-143.5-154.2 162.1 -26.6 24.9 9.7 42 70 A A E -C 24 0A 12 -18,-2.6 -18,-2.4 -2,-0.3 2,-0.7 -0.999 21.4-125.1-134.6 130.3 -24.6 21.9 8.3 43 71 A E E +C 23 0A 152 -2,-0.4 2,-0.3 -20,-0.2 -20,-0.3 -0.691 52.6 146.3 -75.5 110.7 -24.6 18.3 9.6 44 72 A V - 0 0 15 -22,-1.9 2,-0.3 -2,-0.7 -2,-0.1 -0.968 48.7-114.7-148.5 135.2 -20.9 17.7 10.2 45 73 A A S S- 0 0 44 -2,-0.3 19,-0.2 1,-0.2 3,-0.1 -0.621 84.4 -23.9 -83.4 130.1 -19.3 15.5 12.9 46 74 A N + 0 0 22 -2,-0.3 18,-2.6 17,-0.2 2,-2.3 0.810 67.5 177.7 38.1 57.6 -17.2 17.3 15.6 47 75 A P + 0 0 0 0, 0.0 -32,-0.5 0, 0.0 -1,-0.2 -0.471 15.3 158.9 -80.5 68.2 -16.3 20.4 13.5 48 76 A S + 0 0 0 -2,-2.3 2,-0.3 49,-0.2 -34,-0.2 0.638 63.7 25.1 -74.0 -13.7 -14.4 21.8 16.6 49 77 A Y S S+ 0 0 10 -3,-0.2 13,-2.7 13,-0.2 2,-0.3 -0.982 70.8 165.8-147.3 141.3 -12.3 24.2 14.5 50 78 A L E -D 61 0B 0 -2,-0.3 11,-0.2 11,-0.2 50,-0.1 -0.977 13.8-161.7-151.4 161.5 -13.0 25.7 11.1 51 79 A I E -D 60 0B 14 9,-2.5 9,-2.9 -2,-0.3 2,-0.2 -0.999 16.6-131.2-144.6 145.1 -11.8 28.5 8.8 52 80 A P E -D 59 0B 30 0, 0.0 7,-0.3 0, 0.0 2,-0.1 -0.610 35.3-107.2 -85.3 156.7 -13.2 30.4 5.8 53 81 A S > - 0 0 15 5,-2.9 3,-1.7 -2,-0.2 5,-0.1 -0.389 38.5-103.5 -70.9 163.0 -11.0 30.7 2.8 54 82 A A T 3 S+ 0 0 115 1,-0.3 -1,-0.1 2,-0.1 49,-0.0 0.843 124.8 48.9 -61.1 -30.1 -9.6 34.3 2.3 55 83 A D T 3 S- 0 0 104 300,-0.0 -1,-0.3 1,-0.0 300,-0.0 0.425 109.7-125.9 -86.6 -2.9 -12.2 35.1 -0.4 56 84 A G S < S+ 0 0 9 -3,-1.7 23,-0.3 2,-0.2 -2,-0.1 0.600 82.0 112.0 68.9 14.7 -15.0 33.7 1.8 57 85 A K S S+ 0 0 124 21,-0.1 20,-2.8 19,-0.1 2,-0.3 0.586 75.0 39.0 -91.0 -14.5 -16.2 31.2 -0.9 58 86 A F E - E 0 76B 47 18,-0.3 -5,-2.9 -5,-0.1 2,-0.4 -0.942 61.2-158.0-136.1 153.8 -15.1 28.1 1.0 59 87 A V E -DE 52 75B 0 16,-2.2 16,-2.9 -2,-0.3 2,-0.4 -0.997 7.0-163.7-129.8 139.4 -15.1 26.8 4.5 60 88 A Y E -DE 51 74B 4 -9,-2.9 -9,-2.5 -2,-0.4 2,-0.3 -0.984 11.2-178.5-124.2 133.3 -12.8 24.0 5.9 61 89 A S E -DE 50 73B 0 12,-2.6 12,-2.8 -2,-0.4 -11,-0.2 -0.960 24.4-124.4-128.9 152.9 -13.4 22.2 9.1 62 90 A V E - E 0 72B 0 -13,-2.7 2,-0.4 -2,-0.3 10,-0.3 -0.404 13.1-143.8 -78.4 166.4 -11.7 19.6 11.1 63 91 A N E - E 0 71B 10 8,-2.1 8,-1.5 -16,-0.2 2,-1.2 -0.921 23.9-148.0-125.7 95.2 -13.7 16.4 12.1 64 92 A E + 0 0 26 -18,-2.6 2,-0.3 -2,-0.4 6,-0.1 -0.620 36.1 148.5 -82.1 96.9 -12.2 15.9 15.5 65 93 A F - 0 0 41 -2,-1.2 31,-3.0 2,-0.2 -2,-0.1 -0.956 47.9-137.9-130.4 145.7 -12.0 12.1 16.1 66 94 A S S S+ 0 0 93 -2,-0.3 29,-0.2 29,-0.2 2,-0.1 0.526 86.9 23.7 -77.2 -18.3 -9.6 10.0 18.2 67 95 A K S > S- 0 0 74 27,-0.1 3,-1.7 28,-0.1 29,-0.2 -0.231 120.7 -32.7-124.9-145.7 -9.4 7.1 15.6 68 96 A D T 3 S+ 0 0 88 1,-0.3 25,-0.1 -2,-0.1 24,-0.1 0.494 119.5 71.0 -58.8 -14.0 -9.9 6.5 11.8 69 97 A Q T 3 + 0 0 129 22,-0.1 -1,-0.3 2,-0.1 2,-0.2 0.461 66.9 124.0 -84.2 -3.8 -12.7 9.1 11.4 70 98 A A < + 0 0 3 -3,-1.7 22,-1.6 -6,-0.1 23,-0.6 -0.422 41.3 130.1 -61.0 123.7 -10.2 12.0 11.9 71 99 A A E -EF 63 91B 3 -8,-1.5 -8,-2.1 20,-0.3 2,-0.4 -0.913 55.0-110.8-159.7 179.4 -10.6 14.2 8.9 72 100 A V E -EF 62 90B 0 18,-2.3 18,-2.2 -2,-0.3 2,-0.4 -0.992 25.7-152.8-126.9 136.8 -11.0 17.6 7.2 73 101 A S E -EF 61 89B 5 -12,-2.8 -12,-2.6 -2,-0.4 2,-0.4 -0.916 3.9-153.5-110.9 140.1 -14.3 18.6 5.4 74 102 A A E -EF 60 88B 0 14,-2.9 13,-3.4 -2,-0.4 14,-1.3 -0.945 16.1-176.7-113.8 133.9 -14.4 21.2 2.6 75 103 A F E -EF 59 86B 5 -16,-2.9 -16,-2.2 -2,-0.4 2,-0.4 -0.962 29.7-125.5-129.9 146.1 -17.5 23.2 1.9 76 104 A A E -EF 58 85B 31 9,-2.9 9,-2.4 -2,-0.3 2,-0.4 -0.742 37.7-152.8 -80.9 134.7 -18.7 25.8 -0.7 77 105 A F E - F 0 84B 12 -20,-2.8 2,-0.6 -2,-0.4 7,-0.2 -0.934 20.3-163.4-118.8 136.1 -19.9 28.8 1.4 78 106 A D E >> - F 0 83B 54 5,-2.1 4,-2.3 -2,-0.4 5,-0.9 -0.946 9.1-165.4-115.7 99.6 -22.5 31.4 0.5 79 107 A K T 45S+ 0 0 49 -2,-0.6 -1,-0.1 -23,-0.3 276,-0.1 0.792 85.8 51.2 -57.8 -33.8 -21.9 34.3 2.9 80 108 A E T 45S+ 0 0 80 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.879 121.2 30.9 -73.7 -43.3 -25.2 36.0 2.2 81 109 A K T 45S- 0 0 132 -3,-0.2 -2,-0.2 2,-0.1 -1,-0.2 0.639 99.5-134.2 -86.9 -20.3 -27.4 32.9 2.7 82 110 A G T <5 + 0 0 0 -4,-2.3 2,-0.3 1,-0.2 -42,-0.2 0.668 53.2 151.4 72.0 21.7 -25.0 31.4 5.3 83 111 A T E < -F 78 0B 33 -5,-0.9 -5,-2.1 -43,-0.1 2,-0.4 -0.624 34.6-156.9 -93.0 143.9 -25.3 28.0 3.6 84 112 A L E -F 77 0B 19 -43,-0.3 2,-0.5 -2,-0.3 -7,-0.2 -0.969 4.5-168.4-116.6 129.2 -22.6 25.4 3.6 85 113 A H E -F 76 0B 120 -9,-2.4 -9,-2.9 -2,-0.4 -43,-0.0 -0.949 24.5-127.4-123.0 108.0 -22.5 22.7 0.8 86 114 A L E +F 75 0B 100 -2,-0.5 -11,-0.3 -11,-0.3 3,-0.1 -0.250 27.7 177.3 -54.1 133.8 -20.1 19.9 1.4 87 115 A L E - 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