==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 03-APR-13 4JZT . COMPND 2 MOLECULE: DGTP PYROPHOSPHOHYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS SUBSP. SUBTILIS; . AUTHOR J.PITON,V.LARUE,Y.THILLIER,A.DORLEANS,O.PELLEGRINI,I.LI DE L . 316 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16694.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 204 64.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 23 7.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 94 29.7 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 . 4 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.9 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 . 31 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 3.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 41 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.9 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 1 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 1 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 0 0 PARALLEL BRIDGES PER LADDER . 0 1 5 2 3 1 0 0 0 0 0 1 1 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 0 0 0 0 0 0 0 0 0 0 1 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 45 0, 0.0 238,-2.7 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 178.0 -12.8 45.0 -4.2 2 2 A Y E -Ab 14 239A 21 12,-3.4 12,-3.2 236,-0.2 2,-0.4 -0.978 360.0-171.3-121.2 131.6 -10.0 46.9 -2.4 3 3 A E E +Ab 13 240A 14 236,-2.6 238,-2.1 -2,-0.4 2,-0.3 -0.988 26.3 132.7-127.8 119.8 -10.0 50.7 -1.9 4 4 A F E -A 12 0A 0 8,-2.1 8,-3.5 -2,-0.4 2,-0.3 -0.911 50.6 -92.3-152.1 174.9 -6.8 52.4 -0.5 5 5 A K E -A 11 0A 9 -2,-0.3 137,-0.4 6,-0.2 6,-0.2 -0.734 32.6-140.8 -99.3 147.2 -4.5 55.4 -1.0 6 6 A D > - 0 0 11 4,-2.0 3,-1.3 -2,-0.3 135,-0.1 -0.101 42.6 -78.2 -89.4-167.2 -1.3 55.3 -3.1 7 7 A Y T 3 S+ 0 0 93 130,-0.3 131,-0.1 1,-0.3 -2,-0.0 0.869 134.3 43.9 -61.5 -39.5 2.2 57.0 -2.5 8 8 A Y T 3 S- 0 0 145 2,-0.1 -1,-0.3 129,-0.1 129,-0.0 0.020 122.4-104.6 -97.7 26.7 0.8 60.4 -3.6 9 9 A Q S < S+ 0 0 60 -3,-1.3 2,-0.3 1,-0.2 -2,-0.1 0.682 71.5 146.1 57.6 29.5 -2.5 60.0 -1.6 10 10 A N - 0 0 40 1,-0.1 -4,-2.0 167,-0.0 2,-0.3 -0.695 56.9-102.8 -91.6 145.0 -4.6 59.2 -4.7 11 11 A T E -AC 5 89A 26 78,-1.0 78,-3.4 -2,-0.3 2,-0.4 -0.547 37.0-164.7 -72.9 125.3 -7.6 56.8 -4.4 12 12 A V E -AC 4 88A 0 -8,-3.5 -8,-2.1 -2,-0.3 2,-0.6 -0.958 7.0-161.1-114.3 127.9 -6.8 53.3 -5.8 13 13 A Q E -AC 3 87A 35 74,-2.9 74,-2.5 -2,-0.4 2,-0.4 -0.953 14.7-170.9-112.0 108.9 -9.6 50.8 -6.5 14 14 A L E +AC 2 86A 0 -12,-3.2 -12,-3.4 -2,-0.6 2,-0.3 -0.884 10.6 165.1-106.6 134.7 -8.2 47.2 -6.8 15 15 A S E - C 0 85A 7 70,-2.2 70,-2.7 -2,-0.4 4,-0.1 -0.987 32.2-151.4-145.9 150.0 -10.1 44.1 -8.0 16 16 A F + 0 0 42 -2,-0.3 2,-0.1 68,-0.2 70,-0.1 0.130 64.2 108.0-109.1 19.9 -9.3 40.6 -9.2 17 17 A D S S- 0 0 108 68,-0.2 2,-1.3 1,-0.1 -2,-0.1 -0.471 89.8 -77.2 -91.3 163.6 -12.3 40.1 -11.5 18 18 A D S S- 0 0 125 1,-0.2 -1,-0.1 -2,-0.1 -2,-0.1 -0.509 97.5 -45.1 -69.3 91.4 -12.2 40.0 -15.3 19 19 A Q S S+ 0 0 39 -2,-1.3 -1,-0.2 -4,-0.1 -3,-0.1 0.943 75.7 165.8 50.4 68.9 -12.0 43.8 -16.1 20 20 A P S S+ 0 0 67 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 0.855 71.4 45.7 -80.6 -33.9 -14.6 45.3 -13.8 21 21 A F S S- 0 0 46 1,-0.3 2,-0.3 -8,-0.1 -2,-0.0 0.868 130.2 -5.3 -75.4 -40.6 -13.6 49.0 -14.0 22 22 A S - 0 0 31 1,-0.1 -1,-0.3 3,-0.0 0, 0.0 -0.967 45.1-150.6-157.0 141.6 -13.2 49.2 -17.8 23 23 A D S S+ 0 0 132 -2,-0.3 -1,-0.1 1,-0.2 -2,-0.0 0.613 101.1 51.1 -85.4 -14.9 -13.3 46.7 -20.7 24 24 A S S S- 0 0 96 36,-0.1 2,-0.3 37,-0.0 -1,-0.2 -0.770 79.7-170.5-121.2 78.3 -10.9 49.0 -22.6 25 25 A P - 0 0 12 0, 0.0 72,-0.1 0, 0.0 70,-0.0 -0.594 15.6-159.4 -77.7 133.6 -7.9 49.6 -20.2 26 26 A K S S+ 0 0 126 70,-0.4 29,-2.6 -2,-0.3 2,-0.3 0.589 74.1 51.7 -82.2 -15.4 -5.4 52.3 -21.4 27 27 A H E -De 54 97A 28 69,-1.7 71,-2.3 27,-0.3 2,-0.3 -0.926 62.3-162.7-128.0 151.5 -2.6 51.0 -19.1 28 28 A V E -De 53 98A 0 25,-2.4 25,-1.9 -2,-0.3 2,-0.3 -0.935 3.0-166.8-130.5 152.5 -0.9 47.6 -18.3 29 29 A W E -De 52 99A 0 69,-2.6 71,-2.9 -2,-0.3 2,-0.6 -0.967 9.4-159.6-142.7 119.3 1.3 46.3 -15.5 30 30 A V E - e 0 100A 0 21,-3.6 2,-0.9 -2,-0.3 71,-0.2 -0.900 9.0-156.9-111.3 111.5 3.3 43.0 -15.7 31 31 A I E - e 0 101A 0 69,-3.1 71,-2.3 -2,-0.6 2,-0.3 -0.742 29.3-160.7 -81.9 105.1 4.5 41.0 -12.6 32 32 A C E -Fe 39 102A 0 -2,-0.9 7,-1.5 7,-0.7 2,-0.3 -0.714 17.6-173.4 -97.5 146.5 7.4 39.1 -14.2 33 33 A R E -Fe 38 103A 24 69,-2.1 71,-3.1 -2,-0.3 2,-0.9 -0.968 12.1-165.1-141.3 119.2 9.2 35.9 -13.0 34 34 A F E > S-F 37 0A 78 3,-2.6 2,-1.0 -2,-0.3 3,-0.7 -0.720 70.8 -66.4-104.0 75.1 12.3 34.3 -14.6 35 35 A G T 3 S- 0 0 51 -2,-0.9 70,-0.0 1,-0.2 69,-0.0 -0.699 120.4 -7.8 84.3 -98.2 12.1 30.9 -12.8 36 36 A G T 3 S+ 0 0 41 -2,-1.0 2,-0.3 2,-0.1 -1,-0.2 0.230 124.2 77.9-113.9 8.0 12.8 31.6 -9.1 37 37 A K E < S-F 34 0A 82 -3,-0.7 -3,-2.6 87,-0.0 2,-0.4 -0.930 79.5-117.7-122.2 145.1 13.7 35.3 -9.5 38 38 A W E -FG 33 122A 19 84,-3.2 84,-2.2 -2,-0.3 2,-0.6 -0.667 25.0-140.6 -81.0 129.6 11.5 38.4 -10.0 39 39 A L E +FG 32 121A 0 -7,-1.5 -7,-0.7 -2,-0.4 2,-0.2 -0.850 32.1 166.7 -96.5 117.6 12.1 40.2 -13.3 40 40 A L E - G 0 120A 0 80,-3.4 80,-2.8 -2,-0.6 2,-0.3 -0.721 25.5-134.1-121.7 171.2 12.0 44.0 -12.9 41 41 A T E -HG 49 119A 1 8,-3.3 8,-2.3 78,-0.2 2,-0.6 -0.887 12.8-131.3-126.3 156.6 13.0 47.1 -14.9 42 42 A E E -H 48 0A 59 76,-1.0 75,-0.6 30,-0.3 6,-0.2 -0.868 19.3-155.7-114.8 96.8 14.9 50.3 -14.0 43 43 A H E > -HG 47 116A 10 4,-2.7 4,-0.8 -2,-0.6 73,-0.3 -0.529 21.9-126.5 -70.2 132.6 13.1 53.5 -15.2 44 44 A E T 4 S+ 0 0 108 71,-2.5 -1,-0.1 -2,-0.2 72,-0.1 0.720 105.5 21.6 -51.2 -29.2 15.5 56.4 -15.6 45 45 A D T 4 S+ 0 0 127 70,-0.3 -1,-0.2 2,-0.1 71,-0.1 0.833 131.7 36.4-104.8 -55.7 13.3 58.7 -13.3 46 46 A R T 4 S- 0 0 98 1,-0.2 2,-0.4 90,-0.0 -2,-0.1 0.935 91.5-151.7 -67.6 -54.6 11.2 56.3 -11.1 47 47 A G E < +H 43 0A 10 -4,-0.8 -4,-2.7 89,-0.1 2,-0.4 -0.924 53.5 21.0 118.2-141.2 13.7 53.4 -10.5 48 48 A Y E S+Hi 42 135A 55 86,-2.5 88,-2.9 -2,-0.4 2,-0.3 -0.546 73.9 138.0 -73.0 123.1 13.0 49.7 -9.8 49 49 A E E -H 41 0A 5 -8,-2.3 -8,-3.3 -2,-0.4 3,-0.1 -0.974 55.5 -94.6-157.3 158.8 9.5 48.6 -11.0 50 50 A F - 0 0 0 -2,-0.3 -10,-0.2 -10,-0.2 -19,-0.2 -0.495 62.3 -83.7 -74.3 146.3 7.8 45.6 -12.8 51 51 A P + 0 0 0 0, 0.0 -21,-3.6 0, 0.0 2,-0.3 -0.193 69.6 131.1 -56.4 144.3 7.4 46.2 -16.6 52 52 A G E +D 29 0A 6 16,-0.3 2,-0.2 -23,-0.2 -23,-0.2 -0.932 16.0 150.2-168.7-171.6 4.4 48.2 -17.8 53 53 A G E -D 28 0A 25 -25,-1.9 -25,-2.4 -2,-0.3 2,-0.1 -0.865 45.4 -49.8 151.3 176.6 3.1 51.0 -20.0 54 54 A K E -D 27 0A 91 -2,-0.2 2,-0.5 -27,-0.2 -27,-0.3 -0.452 54.5-107.1 -78.3 151.2 0.2 52.6 -22.1 55 55 A V - 0 0 33 -29,-2.6 6,-0.1 -2,-0.1 3,-0.1 -0.704 36.7-145.2 -82.4 123.3 -1.7 50.6 -24.8 56 56 A E > - 0 0 101 -2,-0.5 3,-0.8 4,-0.2 8,-0.1 -0.191 36.3 -66.3 -80.7 172.5 -0.6 51.8 -28.3 57 57 A P T 3 S+ 0 0 114 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 -0.393 119.4 11.4 -67.9 146.9 -3.0 52.1 -31.4 58 58 A M T 3 S+ 0 0 187 1,-0.2 2,-0.3 -3,-0.1 -2,-0.1 0.852 107.4 115.8 53.3 43.0 -4.4 48.8 -32.9 59 59 A E < - 0 0 48 -3,-0.8 -1,-0.2 -4,-0.0 2,-0.2 -0.976 54.8-146.2-137.8 142.9 -3.1 47.0 -29.8 60 60 A C > - 0 0 59 -2,-0.3 4,-2.4 -3,-0.1 -4,-0.2 -0.554 36.7 -98.0-103.1 172.4 -5.0 45.2 -27.0 61 61 A A H > S+ 0 0 11 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.892 124.7 49.2 -57.9 -42.6 -4.0 44.9 -23.3 62 62 A E H > S+ 0 0 101 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.865 112.2 48.1 -65.3 -39.3 -2.3 41.5 -23.7 63 63 A E H > S+ 0 0 102 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.893 111.8 49.9 -66.2 -43.7 -0.3 42.7 -26.8 64 64 A A H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.786 108.3 54.4 -64.5 -33.2 0.8 45.9 -24.8 65 65 A A H X S+ 0 0 0 -4,-1.6 4,-1.6 2,-0.2 -2,-0.2 0.920 110.2 44.5 -67.9 -47.1 1.9 43.6 -21.9 66 66 A L H X S+ 0 0 79 -4,-1.7 4,-1.7 2,-0.2 -2,-0.2 0.849 115.0 49.8 -65.5 -38.3 4.2 41.5 -24.1 67 67 A R H X S+ 0 0 53 -4,-1.9 4,-3.1 2,-0.2 5,-0.2 0.921 108.5 51.7 -66.5 -47.0 5.6 44.6 -25.8 68 68 A A H X S+ 0 0 2 -4,-2.2 4,-2.0 2,-0.2 5,-0.3 0.842 109.4 51.1 -58.2 -38.9 6.3 46.4 -22.5 69 69 A V H X>S+ 0 0 0 -4,-1.6 4,-2.5 2,-0.2 5,-1.2 0.916 116.1 40.7 -64.6 -45.8 8.2 43.2 -21.3 70 70 A K H <5S+ 0 0 48 -4,-1.7 -2,-0.2 4,-0.3 -1,-0.2 0.861 117.0 48.7 -71.0 -40.1 10.3 43.2 -24.5 71 71 A E H <5S+ 0 0 49 -4,-3.1 43,-1.0 1,-0.1 -2,-0.2 0.808 125.8 26.6 -69.8 -34.1 10.7 47.1 -24.6 72 72 A E H <5S+ 0 0 26 -4,-2.0 46,-0.4 -5,-0.2 -30,-0.3 0.762 141.1 13.9-102.3 -33.9 11.8 47.3 -20.9 73 73 A T T <5S- 0 0 3 -4,-2.5 -3,-0.2 -5,-0.3 -2,-0.1 0.551 86.9-130.7-118.0 -16.8 13.4 43.9 -20.0 74 74 A G < + 0 0 0 -5,-1.2 34,-2.8 1,-0.2 2,-0.3 0.786 58.0 144.2 67.2 32.0 14.0 42.3 -23.5 75 75 A A E - J 0 107A 2 -6,-0.9 2,-0.5 32,-0.3 32,-0.2 -0.739 49.6-132.9-106.1 150.2 12.3 39.1 -22.3 76 76 A R E - J 0 106A 142 30,-2.2 29,-2.4 -2,-0.3 30,-1.2 -0.900 25.0-132.8-102.8 123.3 10.1 36.5 -24.1 77 77 A V E - J 0 104A 30 -2,-0.5 27,-0.2 27,-0.2 3,-0.2 -0.642 15.9-168.5 -80.2 129.8 7.0 35.5 -22.2 78 78 A K E S+ 0 0 140 25,-3.1 2,-0.3 -2,-0.3 -1,-0.2 0.923 82.7 3.8 -78.8 -50.7 6.2 31.7 -22.0 79 79 A S E - J 0 103A 39 24,-0.9 24,-1.6 2,-0.0 2,-0.5 -0.907 65.4-161.8-144.7 109.6 2.7 32.2 -20.5 80 80 A L E - J 0 102A 33 -2,-0.3 2,-0.4 22,-0.2 22,-0.2 -0.823 17.8-174.6 -91.2 121.5 1.0 35.6 -20.0 81 81 A K E - J 0 101A 84 20,-2.9 20,-3.2 -2,-0.5 2,-0.3 -0.981 26.4-120.9-124.8 132.5 -1.9 35.3 -17.5 82 82 A Y E + J 0 100A 48 -2,-0.4 18,-0.2 18,-0.2 3,-0.1 -0.556 32.2 172.2 -70.2 123.5 -4.5 38.0 -16.5 83 83 A L E - 0 0 13 16,-2.3 2,-0.2 -2,-0.3 17,-0.2 0.872 52.1 -59.1 -97.3 -55.3 -4.3 38.6 -12.6 84 84 A G E - J 0 99A 0 15,-1.1 15,-2.8 -66,-0.0 -1,-0.3 -0.871 44.0-107.5-167.7-162.1 -6.6 41.6 -12.0 85 85 A Q E -CJ 15 98A 0 -70,-2.7 -70,-2.2 13,-0.3 2,-0.3 -0.989 19.7-162.4-152.1 144.5 -7.3 45.3 -12.7 86 86 A Y E -CJ 14 97A 9 11,-3.1 11,-2.8 -2,-0.3 2,-0.4 -0.956 9.6-147.2-133.6 151.4 -7.0 48.6 -10.8 87 87 A K E -CJ 13 96A 55 -74,-2.5 -74,-2.9 -2,-0.3 2,-0.6 -0.976 9.3-156.8-117.9 125.5 -8.3 52.2 -11.1 88 88 A V E -CJ 12 95A 27 7,-3.1 7,-2.1 -2,-0.4 2,-1.1 -0.928 5.2-155.2-105.9 118.3 -6.2 55.2 -10.0 89 89 A L E -CJ 11 94A 61 -78,-3.4 -78,-1.0 -2,-0.6 5,-0.2 -0.762 23.9-180.0 -96.8 86.4 -8.3 58.3 -9.2 90 90 A G - 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