==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 24-APR-09 3H6X . COMPND 2 MOLECULE: DUTPASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS MUTANS; . AUTHOR G.L.LI,K.T.WANG,X.LIU,L.F.LI,X.D.SU . 387 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16619.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 255 65.9 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 . 127 32.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.0 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 . 1 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 . 41 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 18 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.8 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 3 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 . 5 1 6 9 3 0 3 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 . 6 3 0 0 3 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 4 A T 0 0 88 0, 0.0 2,-0.3 0, 0.0 386,-0.1 0.000 360.0 360.0 360.0 -69.4 5.3 -5.8 36.1 2 5 A R + 0 0 29 51,-0.2 386,-2.7 384,-0.2 2,-0.3 -0.990 360.0 100.4-149.6 153.7 6.2 -5.0 32.5 3 6 A G E -A 52 0A 1 49,-2.4 49,-2.1 -2,-0.3 2,-0.3 -0.990 55.4 -66.7 163.4-168.0 5.5 -6.6 29.1 4 7 A F E -A 51 0A 20 -2,-0.3 2,-0.3 47,-0.2 47,-0.2 -0.868 30.0-176.2-118.3 150.4 3.5 -6.7 25.9 5 8 A E E -A 50 0A 71 45,-2.1 45,-2.6 -2,-0.3 2,-0.2 -0.981 33.9-105.8-137.3 149.3 -0.1 -7.4 25.1 6 9 A L E -A 49 0A 35 -2,-0.3 43,-0.3 43,-0.2 2,-0.1 -0.513 37.9-120.2 -65.9 141.1 -1.9 -7.6 21.7 7 10 A I > - 0 0 4 41,-2.4 3,-1.9 -2,-0.2 86,-0.1 -0.461 31.5-102.9 -73.9 164.3 -4.1 -4.6 21.0 8 11 A T T 3 S+ 0 0 108 1,-0.3 -1,-0.1 -2,-0.1 -2,-0.1 0.810 117.9 65.0 -64.0 -25.8 -7.8 -5.4 20.6 9 12 A D T 3 S+ 0 0 134 2,-0.0 2,-0.3 39,-0.0 -1,-0.3 0.585 102.3 52.1 -71.1 -11.9 -7.5 -5.1 16.7 10 13 A Y < + 0 0 48 -3,-1.9 22,-0.0 38,-0.2 -4,-0.0 -0.968 48.3 175.5-130.1 145.3 -5.1 -8.1 16.4 11 14 A T + 0 0 124 -2,-0.3 2,-0.9 -5,-0.0 -1,-0.1 0.387 44.1 115.4-127.9 -0.4 -5.3 -11.7 17.7 12 15 A D > - 0 0 88 1,-0.2 3,-2.1 20,-0.1 4,-0.2 -0.643 47.7-162.0 -77.0 108.7 -2.2 -13.4 16.3 13 16 A E G > S+ 0 0 147 -2,-0.9 3,-1.6 1,-0.3 -1,-0.2 0.633 81.8 80.9 -68.5 -12.1 -0.2 -14.4 19.3 14 17 A N G 3 S+ 0 0 93 1,-0.3 -1,-0.3 -3,-0.0 -2,-0.1 0.716 83.2 65.5 -60.1 -22.8 2.8 -14.8 17.0 15 18 A L G < S+ 0 0 4 -3,-2.1 15,-0.5 33,-0.1 -1,-0.3 0.623 71.5 107.6 -77.6 -14.6 3.1 -11.0 17.3 16 19 A L S < S- 0 0 62 -3,-1.6 12,-0.1 -4,-0.2 32,-0.0 -0.555 78.3-116.7 -68.4 122.6 3.9 -11.1 21.0 17 20 A P + 0 0 9 0, 0.0 2,-0.3 0, 0.0 12,-0.2 -0.196 36.1 178.3 -66.8 146.1 7.6 -10.2 21.2 18 21 A K E -B 28 0B 150 10,-0.5 10,-2.6 8,-0.0 2,-0.3 -0.933 33.2-103.3-134.6 163.2 10.3 -12.5 22.5 19 22 A R E -B 27 0B 62 -2,-0.3 8,-0.2 8,-0.2 3,-0.0 -0.701 22.2-137.8 -84.3 141.1 14.1 -12.2 22.9 20 23 A E S S+ 0 0 122 6,-0.5 2,-0.3 -2,-0.3 -1,-0.1 0.844 85.8 18.0 -68.8 -35.5 16.1 -14.1 20.3 21 24 A T S > S- 0 0 55 -3,-0.0 3,-1.4 1,-0.0 -1,-0.1 -0.924 86.0-104.3-134.1 165.7 18.6 -15.4 22.9 22 25 A A T 3 S+ 0 0 71 -2,-0.3 -2,-0.0 1,-0.3 -3,-0.0 0.629 118.8 36.7 -64.7 -20.5 18.6 -15.8 26.7 23 26 A H T 3 S+ 0 0 83 292,-0.1 321,-0.9 293,-0.0 -1,-0.3 0.332 85.4 125.3-116.7 9.5 20.9 -12.8 27.2 24 27 A A < - 0 0 4 -3,-1.4 -5,-0.1 319,-0.2 292,-0.1 -0.339 52.6-147.8 -67.1 146.2 19.7 -10.4 24.5 25 28 A A S S+ 0 0 1 95,-0.1 96,-0.4 316,-0.1 2,-0.3 0.793 72.9 71.7 -80.1 -30.6 18.6 -7.0 25.7 26 29 A G - 0 0 3 94,-0.1 -6,-0.5 315,-0.1 2,-0.5 -0.667 64.5-145.7-106.0 144.0 15.9 -6.6 23.1 27 30 A Y E -BC 19 119B 9 92,-2.7 92,-3.0 -2,-0.3 2,-0.8 -0.881 31.2-124.7 -97.6 130.1 12.5 -8.0 22.4 28 31 A D E -BC 18 118B 15 -10,-2.6 -10,-0.5 -2,-0.5 2,-0.2 -0.656 22.6-158.1 -85.5 111.7 11.8 -8.4 18.7 29 32 A L E - C 0 117B 0 88,-2.3 87,-2.7 -2,-0.8 88,-1.0 -0.604 13.8-147.1 -83.2 148.5 8.6 -6.6 17.6 30 33 A K E - C 0 115B 33 -15,-0.5 2,-0.4 17,-0.4 85,-0.2 -0.756 22.0 -93.3-120.3 163.1 7.0 -7.8 14.4 31 34 A V - 0 0 0 83,-2.4 82,-3.0 80,-0.3 16,-0.2 -0.585 31.4-155.0 -76.7 126.3 4.9 -6.4 11.5 32 35 A A S S+ 0 0 13 14,-2.8 2,-0.3 -2,-0.4 15,-0.1 0.823 72.0 2.6 -79.6 -30.7 1.2 -6.8 12.3 33 36 A E S S- 0 0 101 13,-0.4 -1,-0.2 78,-0.1 77,-0.1 -0.974 99.0 -70.9-150.7 153.9 -0.1 -6.8 8.8 34 37 A R - 0 0 163 -2,-0.3 2,-0.4 -3,-0.1 77,-0.2 -0.233 56.2-171.1 -49.1 129.3 1.5 -6.6 5.3 35 38 A T E -G 110 0C 13 75,-2.6 75,-3.2 10,-0.0 2,-0.3 -0.994 12.1-155.2-135.0 126.0 2.8 -3.1 4.9 36 39 A E E -G 109 0C 133 -2,-0.4 2,-0.4 73,-0.2 73,-0.2 -0.791 3.9-164.2 -98.3 141.9 4.2 -1.4 1.7 37 40 A I E -G 108 0C 0 71,-2.8 71,-2.6 -2,-0.3 3,-0.1 -0.963 16.0-138.9-128.1 113.4 6.6 1.5 1.8 38 41 A S > - 0 0 70 -2,-0.4 3,-2.3 69,-0.2 64,-0.4 -0.186 43.2 -70.0 -64.3 158.6 7.1 3.5 -1.4 39 42 A A T 3 S- 0 0 50 1,-0.3 -1,-0.2 66,-0.2 66,-0.2 -0.272 119.8 -1.9 -49.6 123.5 10.5 4.7 -2.6 40 43 A G T 3 S+ 0 0 45 62,-1.3 -1,-0.3 64,-0.7 2,-0.1 0.436 105.1 133.0 76.2 -0.3 11.7 7.5 -0.3 41 44 A A < - 0 0 30 -3,-2.3 61,-2.3 60,-0.1 2,-0.5 -0.448 52.5-136.4 -88.2 156.4 8.5 7.4 1.8 42 45 A I E +H 101 0D 50 59,-0.2 2,-0.4 -2,-0.1 59,-0.2 -0.949 27.2 180.0-107.0 129.3 8.0 7.3 5.6 43 46 A V E -H 100 0D 38 57,-2.8 57,-2.6 -2,-0.5 2,-0.8 -0.995 30.8-128.7-133.7 135.2 5.4 4.9 6.8 44 47 A L E -H 99 0D 69 -2,-0.4 55,-0.2 55,-0.2 -2,-0.0 -0.723 30.8-153.0 -79.1 112.1 4.1 4.1 10.3 45 48 A V E -H 98 0D 0 53,-3.1 53,-2.4 -2,-0.8 2,-0.1 -0.774 11.9-127.6 -95.4 122.4 4.4 0.3 10.5 46 49 A P E -H 97 0D 8 0, 0.0 -14,-2.8 0, 0.0 -13,-0.4 -0.379 21.3-174.1 -71.8 147.4 1.9 -1.4 12.9 47 50 A T - 0 0 0 49,-1.4 -17,-0.4 -16,-0.2 50,-0.1 0.529 31.9-133.5-116.8 -15.8 3.4 -3.8 15.4 48 51 A G + 0 0 0 48,-0.3 -41,-2.4 1,-0.2 2,-0.3 0.450 69.9 93.6 76.5 -0.9 0.0 -5.0 16.8 49 52 A V E -A 6 0A 1 47,-0.4 47,-2.8 -43,-0.3 2,-0.3 -0.844 54.1-156.0-127.0 160.3 1.1 -4.7 20.4 50 53 A K E -A 5 0A 17 -45,-2.6 -45,-2.1 -2,-0.3 2,-0.4 -0.860 19.3-137.8-123.1 162.0 1.1 -2.3 23.4 51 54 A A E -A 4 0A 3 43,-0.4 36,-0.4 -2,-0.3 2,-0.3 -0.983 10.7-165.2-131.8 132.5 3.5 -2.3 26.3 52 55 A Y E +A 3 0A 51 -49,-2.1 -49,-2.4 -2,-0.4 2,-0.3 -0.802 18.5 161.5-110.0 153.4 2.9 -1.8 30.1 53 56 A X - 0 0 25 -2,-0.3 -51,-0.2 -51,-0.2 2,-0.1 -0.953 36.9 -86.2-158.5 173.7 5.7 -1.0 32.6 54 57 A Q > - 0 0 92 -2,-0.3 3,-1.4 1,-0.1 30,-0.1 -0.386 56.2 -80.2 -84.6 168.0 6.3 0.3 36.1 55 58 A V T 3 S+ 0 0 109 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.404 120.9 30.6 -62.0 143.2 6.8 3.9 37.1 56 59 A G T 3 S+ 0 0 30 1,-0.3 68,-2.2 98,-0.1 2,-0.3 0.615 100.8 109.8 82.2 10.1 10.3 5.0 36.3 57 60 A E E < -D 123 0B 21 -3,-1.4 27,-0.4 66,-0.2 2,-0.3 -0.924 43.7-173.0-118.9 148.6 10.6 2.7 33.3 58 61 A V E -D 122 0B 0 64,-2.7 64,-2.6 -2,-0.3 2,-0.5 -0.953 17.8-137.9-133.9 153.2 10.7 3.4 29.6 59 62 A L E -DE 121 82B 0 23,-2.1 23,-3.0 -2,-0.3 2,-0.4 -0.970 18.9-161.2-110.7 123.0 10.6 1.2 26.5 60 63 A Y E -DE 120 81B 2 60,-2.8 60,-2.6 -2,-0.5 2,-0.5 -0.869 6.0-149.6-101.9 140.1 13.0 2.1 23.7 61 64 A L E -DE 119 80B 2 19,-2.4 19,-2.3 -2,-0.4 2,-0.3 -0.927 18.7-174.3-105.6 125.2 12.6 0.9 20.1 62 65 A F E -DE 118 79B 3 56,-2.9 56,-2.8 -2,-0.5 17,-0.1 -0.897 28.5-102.7-117.3 152.4 15.7 0.4 18.1 63 66 A D E -D 117 0B 1 15,-0.6 2,-0.4 274,-0.5 54,-0.2 -0.222 38.5-109.8 -59.3 151.6 16.3 -0.5 14.5 64 67 A R > - 0 0 39 52,-0.8 3,-1.7 1,-0.1 -1,-0.1 -0.752 26.5-123.0 -81.7 139.7 17.3 -4.0 13.6 65 68 A S T 3> S+ 0 0 57 -2,-0.4 4,-0.6 1,-0.3 5,-0.1 0.865 109.8 51.8 -50.0 -39.7 20.9 -4.1 12.5 66 69 A S H 3>>S+ 0 0 28 1,-0.2 4,-2.3 2,-0.1 5,-1.0 0.626 86.2 87.0 -78.8 -11.7 19.9 -5.7 9.2 67 70 A N H <>>S+ 0 0 0 -3,-1.7 6,-1.8 3,-0.2 4,-1.6 0.942 93.7 36.2 -56.3 -54.7 17.2 -3.2 8.3 68 71 A P H >5S+ 0 0 4 0, 0.0 4,-0.7 0, 0.0 -1,-0.2 0.952 125.4 35.6 -68.6 -49.1 19.4 -0.6 6.5 69 72 A R H <5S+ 0 0 117 -4,-0.6 -2,-0.2 1,-0.1 -3,-0.1 0.808 130.1 30.9 -80.5 -23.0 21.9 -2.8 4.7 70 73 A K H <5S+ 0 0 154 -4,-2.3 -3,-0.2 -5,-0.1 -1,-0.1 0.837 135.0 20.7 -98.3 -40.4 19.6 -5.7 3.9 71 74 A K H < -I 100 0D 3 -2,-0.3 3,-1.9 25,-0.2 25,-0.2 -0.758 36.5-155.5 -77.1 107.1 13.8 3.9 11.8 76 79 A I T 3 S+ 0 0 17 23,-2.2 -1,-0.2 -2,-0.9 24,-0.1 0.734 88.6 48.5 -73.9 -25.2 13.6 7.5 10.8 77 80 A N T 3 S- 0 0 11 22,-0.5 2,-2.4 128,-0.1 117,-0.5 0.308 103.0-136.7 -92.5 9.5 13.3 9.0 14.3 78 81 A S S < S+ 0 0 7 -3,-1.9 -15,-0.6 21,-0.2 2,-0.4 -0.232 79.3 29.9 76.1 -50.8 16.3 6.8 15.3 79 82 A V E S-E 62 0B 1 -2,-2.4 2,-0.5 130,-0.1 -17,-0.2 -0.977 74.3-139.7-142.5 127.0 14.9 5.6 18.6 80 83 A G E -E 61 0B 7 -19,-2.3 -19,-2.4 -2,-0.4 2,-0.7 -0.744 15.2-154.3 -86.0 129.8 11.2 5.1 19.5 81 84 A V E -E 60 0B 18 -2,-0.5 2,-0.8 -21,-0.2 -21,-0.2 -0.880 10.1-170.0-110.5 103.6 10.5 6.4 23.0 82 85 A I E -E 59 0B 19 -23,-3.0 -23,-2.1 -2,-0.7 2,-0.1 -0.842 11.0-150.7-100.9 108.5 7.5 4.5 24.4 83 86 A D >> - 0 0 37 -2,-0.8 3,-1.6 -25,-0.2 4,-0.6 -0.345 22.2-117.1 -78.2 155.6 6.3 6.0 27.6 84 87 A G T 34 S+ 0 0 18 70,-1.0 3,-0.4 -27,-0.4 -31,-0.2 0.778 113.3 54.7 -67.0 -25.7 4.5 4.0 30.3 85 88 A D T 34 S+ 0 0 53 1,-0.2 -1,-0.3 69,-0.2 70,-0.1 0.406 85.7 80.1 -90.7 5.5 1.3 6.0 30.0 86 89 A Y T X4 S+ 0 0 70 -3,-1.6 3,-1.9 68,-0.1 -1,-0.2 0.876 71.8 101.9 -70.7 -36.9 1.0 5.4 26.3 87 90 A Y T 3< S- 0 0 61 -4,-0.6 7,-0.3 -3,-0.4 6,-0.1 -0.184 96.3 -1.9 -47.4 127.4 -0.5 2.0 27.2 88 91 A N T 3 S+ 0 0 80 5,-2.3 -1,-0.3 1,-0.2 6,-0.2 0.695 86.3 168.5 61.6 23.0 -4.3 1.8 26.9 89 92 A N <> - 0 0 28 -3,-1.9 4,-2.0 1,-0.1 -1,-0.2 -0.289 45.3-117.1 -63.6 153.8 -4.6 5.5 25.8 90 93 A P T 4 S+ 0 0 131 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.616 106.5 58.2 -73.7 -10.9 -8.1 6.4 24.5 91 94 A N T 4 S- 0 0 153 1,-0.0 -2,-0.0 0, 0.0 -3,-0.0 0.900 133.0 -11.2 -86.6 -45.3 -6.8 7.3 21.0 92 95 A N T >4 S- 0 0 56 -6,-0.2 3,-1.7 -3,-0.1 -4,-0.1 0.237 88.3-109.2-144.2 16.4 -5.1 4.1 19.8 93 96 A E T 3< S- 0 0 39 -4,-2.0 -5,-2.3 1,-0.3 -7,-0.0 0.509 73.8 -65.8 71.4 6.6 -4.8 1.8 22.9 94 97 A G T 3 S+ 0 0 1 -7,-0.3 -43,-0.4 1,-0.2 -1,-0.3 0.677 77.5 178.5 85.6 18.6 -1.1 2.4 23.0 95 98 A H < - 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