==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 23-JAN-03 1NQY . COMPND 2 MOLECULE: COA PYROPHOSPHATASE (MUTT/NUDIX FAMILY PROTEIN); . SOURCE 2 ORGANISM_SCIENTIFIC: DEINOCOCCUS RADIODURANS; . AUTHOR L.W.KANG,S.B.GABELLI,M.A.BIANCHET,W.L.XU,M.J.BESSMAN, . 170 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8545.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 114 67.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 11 6.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 41 24.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 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 . 15 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 17.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 2 0 0 0 1 0 0 1 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 1 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 1 2 3 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 2 0 0 0 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 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 5 A H 0 0 196 0, 0.0 3,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 132.1 24.3 10.4 0.4 2 6 A D >> - 0 0 21 1,-0.1 4,-1.0 51,-0.0 3,-1.0 -0.937 360.0-141.7-120.6 136.4 25.1 13.5 2.4 3 7 A P H 3> S+ 0 0 48 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.742 103.5 65.5 -63.1 -25.1 26.8 16.8 1.3 4 8 A L H 3> S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.836 98.2 53.1 -66.8 -33.0 28.6 16.8 4.6 5 9 A D H <> S+ 0 0 44 -3,-1.0 4,-1.1 2,-0.2 -1,-0.2 0.865 109.1 48.3 -71.3 -34.2 30.4 13.7 3.5 6 10 A D H >< S+ 0 0 89 -4,-1.0 3,-0.8 2,-0.2 4,-0.5 0.970 114.6 44.3 -66.9 -54.4 31.5 15.4 0.3 7 11 A I H >< S+ 0 0 19 -4,-2.5 3,-1.0 1,-0.2 6,-0.2 0.847 109.6 57.8 -59.3 -36.3 32.8 18.5 2.1 8 12 A Q H 3< S+ 0 0 6 -4,-2.1 -1,-0.2 1,-0.2 154,-0.2 0.789 104.6 51.0 -65.1 -30.9 34.5 16.4 4.8 9 13 A A T << S+ 0 0 51 -4,-1.1 -1,-0.2 -3,-0.8 -2,-0.2 0.519 82.1 109.7 -85.8 -5.5 36.6 14.6 2.2 10 14 A D X - 0 0 61 -3,-1.0 3,-1.3 -4,-0.5 -3,-0.0 -0.627 58.7-156.4 -75.9 107.7 37.7 17.9 0.6 11 15 A P T 3 S+ 0 0 70 0, 0.0 -1,-0.2 0, 0.0 150,-0.1 0.690 90.4 44.8 -55.8 -22.1 41.5 18.2 1.5 12 16 A W T 3 S+ 0 0 173 2,-0.1 2,-0.5 -3,-0.0 -2,-0.1 0.500 79.0 108.9-106.9 -5.4 41.3 21.9 1.1 13 17 A A < - 0 0 13 -3,-1.3 2,-0.3 -6,-0.2 149,-0.1 -0.616 63.7-140.9 -74.0 121.7 38.1 22.9 2.9 14 18 A L - 0 0 24 -2,-0.5 2,-0.4 147,-0.1 135,-0.1 -0.682 11.5-154.0 -90.7 140.1 39.2 24.7 6.1 15 19 A W + 0 0 7 -2,-0.3 2,-0.2 133,-0.2 76,-0.2 -0.926 24.4 148.2-116.7 136.0 37.4 24.3 9.4 16 20 A L B -A 90 0A 24 74,-2.3 74,-2.9 -2,-0.4 2,-0.3 -0.850 25.9-146.1-148.6-178.5 37.3 26.7 12.3 17 21 A S 0 0 25 -2,-0.2 72,-0.1 72,-0.2 70,-0.0 -0.973 360.0 360.0-153.4 158.2 35.1 28.0 15.1 18 22 A G 0 0 111 70,-0.4 -2,-0.1 -2,-0.3 70,-0.0 -0.435 360.0 360.0 64.3 360.0 34.5 31.3 16.9 19 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 20 33 A Y 0 0 248 0, 0.0 2,-0.4 0, 0.0 75,-0.2 0.000 360.0 360.0 360.0 -18.0 24.3 28.2 5.8 21 34 A R E -b 95 0A 125 73,-1.8 75,-3.1 33,-0.0 2,-0.3 -0.635 360.0-148.3 -78.2 128.9 24.0 24.5 5.6 22 35 A R E +b 96 0A 135 -2,-0.4 33,-1.6 73,-0.2 2,-0.3 -0.756 25.0 157.3-103.8 147.0 23.6 22.9 9.0 23 36 A A E -bC 97 54A 0 73,-2.0 75,-2.2 -2,-0.3 2,-0.3 -0.909 19.9-149.9-151.4 173.6 24.8 19.5 10.2 24 37 A A E -bC 98 53A 0 29,-2.2 29,-2.4 -2,-0.3 2,-0.4 -0.990 0.2-157.3-151.3 152.3 25.6 17.7 13.5 25 38 A V E -bC 99 52A 2 73,-1.8 75,-2.8 -2,-0.3 2,-0.5 -0.971 22.1-125.1-130.4 145.6 28.0 15.0 14.7 26 39 A L E -b 100 0A 1 25,-2.8 2,-0.6 -2,-0.4 75,-0.2 -0.808 17.6-165.2 -92.1 130.7 27.6 12.8 17.8 27 40 A V E -b 101 0A 0 73,-2.9 75,-2.0 -2,-0.5 2,-0.5 -0.833 14.5-173.8-117.0 87.6 30.6 12.9 20.1 28 41 A A E -b 102 0A 1 -2,-0.6 10,-2.2 10,-0.4 2,-0.4 -0.755 5.4-171.0 -90.5 126.2 30.1 10.0 22.4 29 42 A L E -bD 103 37A 8 73,-2.5 75,-2.1 -2,-0.5 8,-0.2 -0.926 24.1-118.2-114.5 138.6 32.5 9.4 25.3 30 43 A T E -b 104 0A 2 6,-1.8 2,-1.4 -2,-0.4 75,-0.2 -0.396 23.4-116.4 -75.3 151.9 32.4 6.3 27.5 31 44 A R S S+ 0 0 123 73,-2.2 2,-0.3 -2,-0.1 -1,-0.1 -0.712 75.5 100.4 -89.0 88.1 31.7 6.6 31.2 32 45 A E S S- 0 0 73 -2,-1.4 -2,-0.0 73,-0.1 73,-0.0 -0.970 85.9 -93.0-160.3 172.2 35.0 5.3 32.5 33 46 A A S S+ 0 0 109 1,-0.3 -1,-0.1 -2,-0.3 -2,-0.0 0.902 122.9 36.2 -59.4 -43.5 38.4 6.3 34.0 34 47 A D S S- 0 0 78 -3,-0.1 -1,-0.3 92,-0.0 -4,-0.1 -0.731 94.6-147.3-114.4 79.5 40.1 6.3 30.5 35 48 A P - 0 0 27 0, 0.0 91,-3.1 0, 0.0 92,-0.4 -0.141 9.3-157.8 -52.4 131.4 37.3 7.7 28.2 36 49 A R B -G 125 0B 68 89,-0.3 -6,-1.8 90,-0.1 2,-0.4 -0.762 9.5-136.6-107.3 155.0 37.1 6.5 24.6 37 50 A V B -D 29 0A 0 87,-2.5 2,-0.7 -2,-0.3 -8,-0.2 -0.954 18.6-121.9-116.5 132.2 35.5 8.4 21.8 38 51 A L + 0 0 2 -10,-2.2 -10,-0.4 -2,-0.4 2,-0.3 -0.628 43.3 163.1 -76.5 113.7 33.2 6.7 19.2 39 52 A L E -H 122 0C 0 83,-2.6 83,-2.4 -2,-0.7 2,-0.3 -0.867 21.8-145.6-127.0 160.0 34.6 7.3 15.7 40 53 A T E -HI 121 49C 0 9,-2.9 9,-2.4 -2,-0.3 2,-0.5 -0.887 9.4-142.1-127.4 158.0 33.9 5.6 12.4 41 54 A V E -HI 120 48C 11 79,-2.0 78,-2.6 -2,-0.3 79,-1.2 -0.989 32.1-130.7-118.0 118.0 35.9 4.7 9.3 42 55 A R E H 118 0C 26 5,-2.8 5,-0.3 -2,-0.5 76,-0.2 -0.477 360.0 360.0 -76.7 139.6 33.8 5.1 6.2 43 56 A S 0 0 102 74,-2.2 4,-0.1 -2,-0.2 -1,-0.1 -0.441 360.0 360.0 -79.7 360.0 33.5 2.5 3.5 44 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 45 63 A K 0 0 250 0, 0.0 2,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 132.0 42.1 4.9 3.0 46 64 A G - 0 0 36 1,-0.1 2,-0.5 -5,-0.0 -3,-0.1 -0.349 360.0 -96.9 -75.5 152.7 38.6 5.4 4.4 47 65 A Q - 0 0 36 -5,-0.3 -5,-2.8 -4,-0.1 2,-0.5 -0.539 34.2-144.3 -70.2 116.2 37.2 8.7 5.7 48 66 A I E +I 41 0C 7 -2,-0.5 2,-0.3 110,-0.3 -7,-0.2 -0.732 38.7 147.0 -83.7 126.8 37.5 8.8 9.5 49 67 A A E -I 40 0C 0 -9,-2.4 -9,-2.9 -2,-0.5 3,-0.1 -0.983 49.9-103.1-155.2 163.6 34.5 10.7 11.0 50 68 A F - 0 0 2 -2,-0.3 -11,-0.1 -11,-0.2 -23,-0.1 -0.532 56.5 -90.9 -82.1 155.8 32.1 11.0 13.9 51 69 A P S S+ 0 0 0 0, 0.0 -25,-2.8 0, 0.0 2,-0.3 -0.489 84.7 90.3 -65.3 140.9 28.6 9.5 13.3 52 70 A G E +C 25 0A 3 -27,-0.2 2,-0.3 16,-0.2 -27,-0.2 -0.992 38.6 177.8 162.8-169.7 26.5 12.4 11.9 53 71 A G E -C 24 0A 0 -29,-2.4 -29,-2.2 -2,-0.3 15,-0.1 -0.971 47.3 -30.4 162.2-173.8 25.2 14.3 8.9 54 72 A S E -C 23 0A 21 -2,-0.3 -31,-0.3 -31,-0.2 2,-0.2 -0.369 62.1-109.9 -70.5 145.9 23.0 17.1 7.7 55 73 A L - 0 0 25 -33,-1.6 -33,-0.1 -2,-0.1 2,-0.1 -0.512 32.1-132.3 -72.4 143.0 19.9 18.1 9.7 56 74 A D > - 0 0 90 1,-0.2 3,-1.8 4,-0.2 2,-0.1 -0.365 48.0 -63.2 -84.3 176.7 16.7 17.1 7.8 57 75 A A T 3 S+ 0 0 106 1,-0.3 -1,-0.2 -2,-0.1 3,-0.1 -0.395 124.8 6.8 -63.6 135.1 13.9 19.7 7.6 58 76 A G T 3 S+ 0 0 87 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.505 100.8 127.9 71.6 6.7 12.6 20.6 11.0 59 77 A E < - 0 0 31 -3,-1.8 -1,-0.2 1,-0.0 -4,-0.1 -0.747 51.8-136.6 -98.8 140.6 15.2 18.6 12.8 60 78 A T > - 0 0 66 -2,-0.3 4,-2.1 -3,-0.1 5,-0.2 -0.419 29.6-105.0 -87.1 167.2 17.5 20.0 15.6 61 79 A P H > S+ 0 0 20 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.950 121.3 49.9 -58.0 -46.2 21.2 19.3 15.9 62 80 A T H > S+ 0 0 34 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.912 109.9 49.5 -58.9 -45.0 20.7 16.8 18.7 63 81 A Q H > S+ 0 0 101 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.881 113.4 47.4 -61.5 -39.7 18.0 14.9 16.9 64 82 A A H X S+ 0 0 0 -4,-2.1 4,-2.9 2,-0.2 5,-0.2 0.942 112.3 48.9 -67.0 -48.9 20.2 14.7 13.8 65 83 A A H X S+ 0 0 0 -4,-3.0 4,-2.3 -5,-0.2 -39,-0.3 0.940 115.3 43.3 -56.4 -51.3 23.2 13.6 15.8 66 84 A L H X S+ 0 0 27 -4,-2.8 4,-1.7 1,-0.2 -1,-0.2 0.917 114.8 50.2 -63.2 -43.0 21.3 10.8 17.6 67 85 A R H X S+ 0 0 44 -4,-2.4 4,-2.5 -5,-0.2 -2,-0.2 0.907 111.1 48.9 -61.4 -44.3 19.5 9.7 14.5 68 86 A E H X S+ 0 0 15 -4,-2.9 4,-2.7 1,-0.2 5,-0.3 0.921 109.3 50.5 -63.5 -46.0 22.8 9.4 12.5 69 87 A A H X S+ 0 0 0 -4,-2.3 4,-2.0 -18,-0.2 6,-1.6 0.857 114.1 47.1 -61.5 -32.8 24.6 7.4 15.2 70 88 A Q H X S+ 0 0 95 -4,-1.7 4,-1.0 4,-0.3 -2,-0.2 0.895 114.4 44.6 -76.0 -39.1 21.6 5.1 15.3 71 89 A E H < S+ 0 0 96 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.856 120.0 43.0 -71.6 -34.6 21.3 4.7 11.5 72 90 A E H < S+ 0 0 1 -4,-2.7 43,-1.8 -5,-0.2 46,-0.3 0.948 138.5 0.1 -77.7 -55.1 25.1 4.3 11.1 73 91 A V H < S- 0 0 0 -4,-2.0 40,-2.5 -5,-0.3 -3,-0.2 0.270 97.1-107.9-122.8 11.1 26.2 1.9 14.0 74 92 A A < + 0 0 53 -4,-1.0 2,-0.6 -5,-0.3 -4,-0.3 0.834 54.0 169.2 67.2 35.2 22.8 1.2 15.7 75 93 A L - 0 0 4 -6,-1.6 -1,-0.2 -9,-0.1 -3,-0.1 -0.714 34.9-127.9 -81.4 120.7 23.6 3.3 18.8 76 94 A D > - 0 0 86 -2,-0.6 3,-2.2 1,-0.2 4,-0.3 -0.541 6.5-141.2 -71.4 123.9 20.3 3.6 20.8 77 95 A P G > S+ 0 0 38 0, 0.0 3,-1.7 0, 0.0 -1,-0.2 0.853 102.6 59.9 -52.1 -37.4 19.6 7.3 21.5 78 96 A A G 3 S+ 0 0 89 1,-0.3 -2,-0.1 3,-0.0 -3,-0.0 0.658 94.6 63.3 -67.5 -15.8 18.4 6.2 25.0 79 97 A A G < S+ 0 0 41 -3,-2.2 2,-0.5 2,-0.0 26,-0.4 0.506 93.0 84.6 -84.6 -3.1 21.8 4.8 25.7 80 98 A V < - 0 0 14 -3,-1.7 2,-0.6 -4,-0.3 24,-0.2 -0.867 64.7-155.1-107.7 126.6 23.2 8.3 25.4 81 99 A T E -E 103 0A 72 22,-2.7 22,-2.6 -2,-0.5 2,-0.4 -0.891 27.1-130.8 -96.5 119.9 23.3 10.9 28.2 82 100 A L E +E 102 0A 87 -2,-0.6 20,-0.3 20,-0.2 3,-0.1 -0.583 27.3 179.3 -75.5 126.0 23.4 14.4 26.5 83 101 A L E - 0 0 79 18,-2.1 2,-0.2 1,-0.5 19,-0.2 0.374 48.5 -98.1-107.6 1.7 26.1 16.6 27.9 84 102 A G E -E 101 0A 26 17,-0.8 17,-2.7 2,-0.0 -1,-0.5 -0.666 47.5 -74.1 109.9-170.2 25.6 19.7 25.7 85 103 A E E -E 100 0A 103 15,-0.2 15,-0.2 -2,-0.2 3,-0.1 -0.933 29.2-124.9-130.9 153.0 27.5 20.7 22.6 86 104 A L - 0 0 36 13,-2.1 3,-0.1 -2,-0.3 80,-0.0 -0.286 56.6 -69.1 -79.7 175.7 30.9 22.1 21.8 87 105 A D - 0 0 123 1,-0.1 -1,-0.2 11,-0.1 82,-0.1 -0.376 62.8 -95.4 -66.8 148.1 31.1 25.3 19.7 88 106 A D - 0 0 56 10,-0.1 -70,-0.4 -3,-0.1 2,-0.4 -0.346 34.3-148.6 -62.6 143.0 30.1 24.9 16.1 89 107 A V E + F 0 97A 0 8,-2.1 8,-3.1 -72,-0.1 2,-0.3 -0.863 24.2 178.8-109.0 148.3 32.9 24.3 13.6 90 108 A F E -AF 16 96A 49 -74,-2.9 -74,-2.3 -2,-0.4 6,-0.2 -0.971 25.1-140.2-149.5 164.0 32.4 25.7 10.1 91 109 A T E >> - F 0 95A 4 4,-1.8 4,-1.3 -2,-0.3 3,-0.8 -0.981 31.7-113.9-128.5 139.1 33.9 26.1 6.7 92 110 A P T 34 S+ 0 0 79 0, 0.0 -1,-0.1 0, 0.0 -77,-0.1 0.789 106.4 66.2 -36.6 -51.8 33.8 29.2 4.4 93 111 A V T 34 S- 0 0 98 1,-0.1 -80,-0.0 -73,-0.0 -3,-0.0 0.919 126.4 -77.4 -42.2 -58.2 31.7 27.7 1.6 94 112 A G T <4 S+ 0 0 12 -3,-0.8 -73,-1.8 1,-0.1 2,-0.4 0.323 83.0 126.1 151.9 60.7 28.6 27.3 3.9 95 113 A F E < -bF 21 91A 0 -4,-1.3 -4,-1.8 -75,-0.2 2,-0.4 -0.978 27.9-173.7-140.9 124.5 28.6 24.4 6.3 96 114 A H E -bF 22 90A 69 -75,-3.1 -73,-2.0 -2,-0.4 2,-0.5 -0.967 7.8-165.5-116.5 131.2 28.1 24.6 10.1 97 115 A V E -bF 23 89A 0 -8,-3.1 -8,-2.1 -2,-0.4 -73,-0.3 -0.978 7.6-153.8-121.2 127.9 28.5 21.5 12.2 98 116 A T E -b 24 0A 8 -75,-2.2 -73,-1.8 -2,-0.5 2,-1.0 -0.876 12.0-144.6-100.8 112.9 27.3 21.2 15.7 99 117 A P E -b 25 0A 0 0, 0.0 -13,-2.1 0, 0.0 2,-0.7 -0.689 15.5-157.4 -81.5 110.6 29.2 18.7 17.8 100 118 A V E -bE 26 85A 1 -75,-2.8 -73,-2.9 -2,-1.0 -15,-0.2 -0.779 8.8-146.7 -88.9 115.0 26.6 17.2 20.1 101 119 A L E +bE 27 84A 21 -17,-2.7 -18,-2.1 -2,-0.7 -17,-0.8 -0.563 25.5 161.7 -85.3 145.9 28.3 15.7 23.2 102 120 A G E -bE 28 82A 0 -75,-2.0 -73,-2.5 -20,-0.3 2,-0.4 -0.988 28.7-131.9-157.0 158.1 27.0 12.6 25.0 103 121 A R E -bE 29 81A 73 -22,-2.6 -22,-2.7 -2,-0.3 2,-0.3 -0.963 21.4-179.3-121.9 137.5 28.0 9.9 27.4 104 122 A I E -b 30 0A 0 -75,-2.1 -73,-2.2 -2,-0.4 -24,-0.1 -0.861 36.2 -99.2-127.1 160.2 27.6 6.1 27.0 105 123 A A > - 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