==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-JUL-09 3I98 . COMPND 2 MOLECULE: TH-IPP; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOCOCCUS THIOREDUCENS; . AUTHOR R.C.HUGHES,L.COATES,E.J.MEEHAN,J.D.NG . 1043 12 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42495.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 724 69.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 42 4.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 260 24.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 12 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 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 . 89 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 102 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 180 17.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 0.6 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 6 0 0 0 0 0 0 0 0 6 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 0 0 6 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 . 6 6 6 12 6 10 2 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 . 0 0 0 0 0 0 0 0 6 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 1 A M 0 0 93 0, 0.0 3,-0.1 0, 0.0 36,-0.1 0.000 360.0 360.0 360.0 89.1 83.0 34.1 8.6 2 2 A N >> - 0 0 22 1,-0.2 4,-1.8 34,-0.1 3,-1.3 -0.754 360.0-153.9 -79.9 109.7 80.7 36.1 10.9 3 3 A P H 3> S+ 0 0 5 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.771 90.0 67.1 -58.2 -27.5 79.1 38.6 8.5 4 4 A F H 34 S+ 0 0 2 1,-0.2 57,-1.9 2,-0.2 58,-0.1 0.870 112.1 31.3 -61.3 -37.8 78.5 40.9 11.5 5 5 A H H <4 S+ 0 0 94 -3,-1.3 -1,-0.2 55,-0.2 0, 0.0 0.720 119.7 51.4 -89.7 -27.0 82.3 41.4 11.8 6 6 A E H < S+ 0 0 103 -4,-1.8 2,-0.2 2,-0.1 -2,-0.2 0.842 94.3 75.0 -85.6 -33.7 83.4 41.0 8.2 7 7 A L S < S- 0 0 0 -4,-1.9 11,-0.0 -5,-0.2 -5,-0.0 -0.554 80.2-121.4 -82.2 143.1 81.1 43.5 6.4 8 8 A E - 0 0 128 -2,-0.2 10,-0.1 1,-0.1 53,-0.1 -0.432 31.5-107.0 -73.3 157.5 81.5 47.2 6.5 9 9 A P S S- 0 0 15 0, 0.0 9,-2.8 0, 0.0 -1,-0.1 0.738 85.4 -40.2 -58.9 -25.1 78.6 49.3 7.9 10 10 A G - 0 0 7 7,-0.3 3,-0.4 49,-0.1 7,-0.2 -0.929 49.9-102.3 170.5 164.3 77.7 50.6 4.4 11 11 A P S S+ 0 0 67 0, 0.0 6,-0.1 0, 0.0 -1,-0.1 0.681 117.5 12.9 -81.7 -16.9 79.0 51.9 1.1 12 12 A E B >> S-A 16 0A 126 4,-1.7 4,-2.1 -3,-0.1 3,-1.3 -0.358 100.3-131.7-155.2 59.6 78.3 55.5 1.9 13 13 A V T 34 S+ 0 0 58 -3,-0.4 4,-0.1 1,-0.3 -3,-0.1 -0.382 77.4 7.1 -69.4 141.8 77.5 55.9 5.6 14 14 A P T 34 S+ 0 0 21 0, 0.0 -1,-0.3 0, 0.0 3,-0.2 -0.960 129.7 51.6 -99.5 13.3 75.4 57.2 7.0 15 15 A E T <4 S+ 0 0 90 -3,-1.3 2,-0.4 1,-0.3 -2,-0.2 0.851 125.5 21.2 -71.6 -40.3 73.4 58.1 3.8 16 16 A V B < S+A 12 0A 18 -4,-2.1 -4,-1.7 73,-0.2 -1,-0.3 -0.983 78.3 173.6-130.7 121.9 73.5 54.5 2.6 17 17 A V E -B 88 0B 0 71,-2.7 71,-3.1 -2,-0.4 2,-0.5 -0.798 33.5-107.9-119.9 164.0 74.1 51.6 5.0 18 18 A Y E -B 87 0B 18 -9,-2.8 2,-0.6 -2,-0.3 69,-0.2 -0.810 24.8-158.6 -87.4 131.9 74.1 47.8 4.7 19 19 A A E -B 86 0B 0 67,-2.7 67,-2.3 -2,-0.5 2,-0.8 -0.965 3.5-157.0-104.5 121.2 71.2 46.0 6.4 20 20 A L E -BC 85 58B 0 38,-2.9 38,-1.8 -2,-0.6 65,-0.2 -0.871 22.4-138.5 -95.9 106.2 72.0 42.4 7.1 21 21 A I E + C 0 57B 0 63,-2.5 62,-3.7 -2,-0.8 63,-0.3 -0.443 35.2 164.8 -76.5 131.1 68.5 40.8 7.3 22 22 A E E S+ 0 0 13 34,-3.0 35,-0.2 1,-0.3 -1,-0.2 0.685 71.6 34.2-105.6 -35.4 67.8 38.2 10.0 23 23 A I E S- C 0 56B 0 33,-2.8 33,-3.0 58,-0.1 -1,-0.3 -0.958 73.9-143.2-130.9 116.1 64.0 38.1 9.9 24 24 A P > - 0 0 2 0, 0.0 3,-1.8 0, 0.0 28,-0.3 -0.450 38.5 -89.4 -73.3 147.4 61.9 38.5 6.8 25 25 A K T 3 S+ 0 0 69 1,-0.2 30,-0.1 28,-0.1 3,-0.1 -0.287 115.0 34.9 -49.6 134.1 58.5 40.4 6.9 26 26 A G T 3 S+ 0 0 42 26,-2.5 2,-0.3 1,-0.3 -1,-0.2 0.297 85.2 131.4 101.7 -9.4 55.8 37.9 7.7 27 27 A S < - 0 0 7 -3,-1.8 25,-2.2 25,-0.2 -1,-0.3 -0.587 37.4-174.9 -81.2 136.7 57.8 35.6 10.0 28 28 A R S S+ 0 0 51 -2,-0.3 18,-2.1 23,-0.2 2,-0.3 0.591 70.6 88.3 -95.0 -20.4 56.4 34.6 13.4 29 29 A N E S-K 45 0C 0 16,-0.2 2,-0.7 753,-0.1 16,-0.2 -0.645 74.6-144.8 -75.3 131.2 59.8 32.9 14.1 30 30 A K E -K 44 0C 18 14,-3.0 13,-2.7 -2,-0.3 14,-1.6 -0.902 22.0-171.5-102.0 114.1 62.3 35.3 15.6 31 31 A Y E -K 42 0C 1 -2,-0.7 2,-0.2 11,-0.2 11,-0.2 -0.706 8.5-178.9-103.4 153.5 65.8 34.6 14.3 32 32 A E E -K 41 0C 72 9,-2.7 9,-2.6 -2,-0.3 2,-0.6 -0.785 35.6 -96.6-132.5-176.1 69.2 35.9 15.4 33 33 A L E -K 40 0C 3 -2,-0.2 2,-0.4 7,-0.2 7,-0.2 -0.935 34.8-125.3-105.4 116.7 72.8 35.4 14.3 34 34 A D > - 0 0 33 5,-3.2 4,-3.0 -2,-0.6 5,-0.2 -0.465 20.6-148.3 -59.7 116.1 74.7 32.9 16.3 35 35 A K T 4 S+ 0 0 86 -2,-0.4 -1,-0.2 1,-0.2 -33,-0.1 0.439 90.0 54.3 -78.6 6.2 77.6 35.1 17.4 36 36 A K T 4 S+ 0 0 86 3,-0.1 -1,-0.2 0, 0.0 -34,-0.1 0.841 129.0 9.7 -94.6 -50.0 80.0 32.1 17.4 37 37 A T T 4 S- 0 0 18 2,-0.1 -2,-0.2 -3,-0.1 3,-0.1 0.635 91.4-125.5-107.1 -21.4 79.5 30.7 14.0 38 38 A G < + 0 0 8 -4,-3.0 2,-0.2 1,-0.3 -3,-0.1 0.603 62.7 138.9 80.6 11.0 77.4 33.4 12.3 39 39 A L - 0 0 25 -5,-0.2 -5,-3.2 1,-0.1 -1,-0.3 -0.527 64.2 -94.0 -79.7 156.7 74.7 30.9 11.3 40 40 A L E -K 33 0C 6 746,-0.5 748,-2.5 -7,-0.2 2,-0.4 -0.504 47.0-167.6 -68.1 138.2 71.1 31.8 11.6 41 41 A K E -Kl 32 788C 35 -9,-2.6 -9,-2.7 746,-0.2 2,-0.7 -0.980 25.4-119.9-130.4 141.0 69.6 30.7 14.9 42 42 A L E +K 31 0C 2 746,-2.8 748,-0.3 -2,-0.4 -11,-0.2 -0.729 28.6 178.5 -77.2 117.6 66.0 30.4 16.2 43 43 A D E - 0 0 29 -13,-2.7 2,-0.3 -2,-0.7 -12,-0.2 0.893 61.7 -38.9 -85.5 -47.4 65.8 32.7 19.2 44 44 A R E -K 30 0C 38 -14,-1.6 -14,-3.0 -16,-0.0 2,-0.5 -0.980 47.1-110.6-165.1 164.7 62.1 32.1 19.9 45 45 A V E -K 29 0C 2 770,-2.2 -16,-0.2 -2,-0.3 -17,-0.0 -0.938 53.5-106.8 -95.4 127.5 58.7 31.6 18.4 46 46 A L - 0 0 0 -18,-2.1 95,-0.1 -2,-0.5 94,-0.0 -0.300 21.3-134.4 -55.8 138.2 56.7 34.7 19.2 47 47 A Y S S+ 0 0 70 93,-0.4 -1,-0.2 2,-0.1 94,-0.1 0.652 87.0 53.6 -72.6 -14.7 54.1 33.8 21.9 48 48 A S S S- 0 0 18 92,-0.3 2,-2.6 -20,-0.1 -2,-0.0 -0.817 99.4-101.0-120.2 157.6 51.4 35.7 20.1 49 49 A P S S+ 0 0 119 0, 0.0 2,-0.2 0, 0.0 -2,-0.1 -0.380 76.9 130.8 -79.2 61.1 50.1 35.3 16.5 50 50 A F - 0 0 55 -2,-2.6 2,-0.3 -22,-0.1 -4,-0.1 -0.642 43.0-153.6 -97.8 164.2 52.0 38.4 15.4 51 51 A F - 0 0 111 -2,-0.2 -23,-0.2 -23,-0.1 -26,-0.1 -0.992 32.2 -96.5-135.0 147.6 54.3 38.7 12.4 52 52 A Y - 0 0 0 -25,-2.2 -26,-2.5 -2,-0.3 -25,-0.2 -0.430 31.0-153.5 -56.9 124.6 57.3 41.0 11.8 53 53 A P S S+ 0 0 8 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.516 74.0 28.9 -85.9 -2.9 55.9 43.9 9.8 54 54 A V S S- 0 0 1 -30,-0.1 2,-0.6 21,-0.1 21,-0.2 -0.928 96.8 -87.5-144.3 163.8 59.2 44.7 8.2 55 55 A D E - D 0 74B 0 19,-2.0 19,-2.9 -2,-0.3 2,-0.4 -0.721 54.6-155.1 -79.4 119.4 62.4 42.9 7.1 56 56 A Y E +CD 23 73B 14 -33,-3.0 -34,-3.0 -2,-0.6 -33,-2.8 -0.785 30.2 116.8-112.0 133.7 64.5 43.1 10.3 57 57 A G E -CD 21 72B 0 15,-2.9 15,-2.6 -2,-0.4 2,-0.3 -0.774 47.7 -85.1-162.3-152.0 68.2 42.9 10.8 58 58 A I E -CD 20 71B 4 -38,-1.8 -38,-2.9 13,-0.3 13,-0.2 -0.910 28.1-115.2-135.8 157.4 71.3 44.7 11.9 59 59 A I > - 0 0 0 11,-2.1 3,-0.6 -2,-0.3 11,-0.4 -0.861 43.2-118.0 -92.0 125.7 73.9 47.1 10.6 60 60 A P T 3 S+ 0 0 0 0, 0.0 -55,-0.2 0, 0.0 -42,-0.1 -0.257 91.2 18.9 -64.0 153.0 77.3 45.3 10.4 61 61 A Q T 3 S+ 0 0 49 -57,-1.9 2,-0.3 1,-0.2 109,-0.2 0.862 98.1 119.0 55.7 42.5 80.2 46.7 12.5 62 62 A T < - 0 0 0 -3,-0.6 2,-0.3 -58,-0.1 -1,-0.2 -0.928 41.5-168.9-128.2 158.5 77.9 48.6 14.9 63 63 A W - 0 0 44 103,-1.4 106,-0.3 -2,-0.3 107,-0.3 -0.987 11.0-159.5-144.0 144.1 77.4 48.4 18.6 64 64 A Y > - 0 0 3 4,-1.9 3,-2.6 -2,-0.3 4,-0.4 -0.781 36.2 -94.2-127.9 169.8 74.7 50.1 20.6 65 65 A D T 3 S+ 0 0 79 1,-0.3 38,-0.1 -2,-0.3 37,-0.1 0.721 119.3 60.8 -53.5 -26.0 73.9 51.1 24.2 66 66 A D T 3 S- 0 0 35 36,-0.4 -1,-0.3 2,-0.2 37,-0.1 0.335 118.9-106.9 -88.0 9.7 72.0 47.9 24.8 67 67 A G S < S+ 0 0 35 -3,-2.6 -2,-0.1 1,-0.3 3,-0.0 0.858 87.7 90.2 71.1 37.8 75.1 45.8 24.1 68 68 A D S S- 0 0 75 -4,-0.4 -4,-1.9 3,-0.0 -1,-0.3 -0.946 87.4 -74.0-147.8 167.0 74.1 44.4 20.7 69 69 A P - 0 0 4 0, 0.0 2,-0.3 0, 0.0 -6,-0.2 -0.259 65.0 -88.0 -60.6 157.3 74.5 45.4 17.1 70 70 A F - 0 0 1 -11,-0.4 -11,-2.1 1,-0.1 2,-0.2 -0.538 45.5-126.1 -74.1 127.2 72.3 48.3 16.0 71 71 A D E -De 58 105B 17 33,-0.6 35,-2.6 -2,-0.3 2,-0.4 -0.475 25.2-170.7 -77.2 141.8 68.9 47.2 14.7 72 72 A I E -De 57 106B 0 -15,-2.6 -15,-2.9 33,-0.2 2,-0.5 -0.990 10.6-158.1-135.3 139.9 67.6 48.2 11.3 73 73 A M E -De 56 107B 0 33,-2.8 35,-2.6 -2,-0.4 2,-0.5 -0.982 12.1-163.6-116.6 123.9 64.1 47.7 9.8 74 74 A V E -De 55 108B 0 -19,-2.9 -19,-2.0 -2,-0.5 2,-0.8 -0.933 16.7-134.5-115.4 128.7 63.8 47.8 6.1 75 75 A I + 0 0 17 33,-2.3 2,-0.4 -2,-0.5 -21,-0.1 -0.728 33.7 173.8 -82.9 109.6 60.5 48.3 4.2 76 76 A M - 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G 0 109B 43 20,-3.1 20,-2.0 -2,-0.4 2,-0.2 -0.892 27.3-131.7 -98.9 118.9 68.6 54.6 3.1 90 90 A P E + G 0 108B 4 0, 0.0 18,-0.3 0, 0.0 3,-0.1 -0.520 32.1 168.5 -66.9 133.4 67.8 55.6 6.7 91 91 A I E - 0 0 0 16,-3.0 31,-0.6 1,-0.3 65,-0.5 0.387 60.0 -24.8-124.5 -2.5 64.6 57.7 6.9 92 92 A G E - G 0 107B 0 15,-1.3 15,-2.9 64,-0.2 2,-0.3 -0.989 55.1-113.4 173.5-177.4 63.9 57.7 10.7 93 93 A I E -HG 154 106B 0 61,-1.9 61,-3.0 -2,-0.3 2,-0.6 -0.994 13.6-138.1-149.2 133.9 64.3 56.0 14.0 94 94 A M E -HG 153 105B 0 11,-2.9 11,-2.0 -2,-0.3 2,-0.6 -0.845 19.9-150.6 -93.6 122.8 62.0 54.3 16.5 95 95 A K E +H 152 0B 29 57,-3.0 56,-2.6 -2,-0.6 57,-1.3 -0.831 34.2 144.7 -95.4 119.2 62.8 55.3 20.1 96 96 A M E -H 150 0B 0 -2,-0.6 7,-2.1 54,-0.2 2,-0.4 -0.993 38.8-138.7-151.7 155.4 61.9 52.5 22.5 97 97 A E E -HI 149 102B 104 52,-2.4 52,-2.7 -2,-0.3 2,-0.5 -0.956 11.6-165.9-116.8 137.0 63.0 51.0 25.8 98 98 A D E > S-HI 148 101B 15 3,-2.2 3,-1.8 -2,-0.4 50,-0.2 -0.968 77.3 -23.1-124.6 113.4 63.0 47.2 26.4 99 99 A S T 3 S- 0 0 66 48,-1.8 -1,-0.1 -2,-0.5 49,-0.1 0.868 128.1 -49.7 53.7 40.1 63.5 46.1 30.0 100 100 A G T 3 S+ 0 0 63 1,-0.3 2,-0.3 47,-0.2 -1,-0.3 0.385 114.1 118.0 84.6 -4.1 65.2 49.4 30.8 101 101 A D E < S-I 98 0B 87 -3,-1.8 -3,-2.2 -35,-0.1 2,-0.9 -0.761 73.9-113.2 -98.5 144.0 67.6 49.3 27.9 102 102 A K E +I 97 0B 58 -2,-0.3 -36,-0.4 -5,-0.2 -5,-0.2 -0.625 41.7 171.5 -74.4 105.6 67.8 51.8 25.0 103 103 A D + 0 0 16 -7,-2.1 -1,-0.1 -2,-0.9 -6,-0.1 -0.411 9.0 167.3-118.0 52.1 66.6 49.6 22.1 104 104 A W - 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