==== 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 09-MAR-06 2GB5 . COMPND 2 MOLECULE: NADH PYROPHOSPHATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 526 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24492.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 342 65.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 31 5.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 126 24.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 1.5 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 . 6 1.1 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 . 38 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 90 17.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.0 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 0 0 0 0 0 0 0 2 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 1 1 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 PARALLEL BRIDGES PER LADDER . 5 10 4 2 2 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 3 1 0 1 2 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 -7 A K 0 0 178 0, 0.0 2,-0.4 0, 0.0 418,-0.1 0.000 360.0 360.0 360.0 143.0 -23.6 -22.8 4.3 2 -6 A I - 0 0 45 417,-0.0 2,-0.2 428,-0.0 428,-0.1 -0.933 360.0-135.8-107.7 139.4 -26.3 -20.7 6.0 3 -5 A H - 0 0 125 -2,-0.4 428,-0.5 1,-0.1 2,-0.1 -0.589 9.9-119.8 -96.5 153.0 -27.4 -17.6 4.2 4 -4 A H - 0 0 52 -2,-0.2 2,-0.1 1,-0.1 -1,-0.1 -0.435 46.2 -83.1 -84.1 163.7 -28.1 -14.1 5.5 5 -3 A H - 0 0 46 -2,-0.1 115,-0.5 115,-0.1 2,-0.2 -0.403 42.2-121.0 -71.2 142.1 -31.5 -12.5 5.2 6 -2 A H B +A 119 0A 125 113,-0.1 2,-0.3 -2,-0.1 113,-0.3 -0.606 37.1 177.4 -80.8 145.1 -32.3 -10.8 1.9 7 -1 A H - 0 0 38 111,-2.6 2,-0.1 -2,-0.2 47,-0.1 -0.982 34.3 -91.9-145.9 154.5 -33.2 -7.1 2.1 8 0 A H - 0 0 152 -2,-0.3 110,-0.1 45,-0.2 45,-0.1 -0.381 44.1-120.5 -64.9 141.3 -34.1 -4.3 -0.2 9 1 A X - 0 0 115 108,-0.4 44,-0.3 1,-0.2 108,-0.1 -0.299 36.5 -88.0 -74.8 168.3 -31.2 -2.1 -1.4 10 2 A D - 0 0 41 42,-0.1 2,-0.3 -2,-0.1 42,-0.2 -0.202 48.5-179.4 -71.8 165.0 -31.1 1.6 -0.7 11 3 A R E -B 51 0B 91 40,-2.1 40,-2.7 38,-0.0 2,-0.4 -0.974 35.1 -77.5-155.7 172.2 -32.6 4.2 -3.0 12 4 A I E -B 50 0B 87 -2,-0.3 38,-0.3 38,-0.2 2,-0.2 -0.631 50.0-121.1 -75.9 128.5 -33.2 7.9 -3.5 13 5 A I - 0 0 3 36,-3.6 35,-1.9 -2,-0.4 2,-0.2 -0.443 28.5-162.6 -70.7 138.4 -36.0 9.3 -1.3 14 6 A E > - 0 0 109 33,-0.2 3,-1.1 -2,-0.2 27,-0.3 -0.690 33.6-102.3-114.4 172.6 -38.9 11.0 -3.0 15 7 A K T 3 S+ 0 0 56 1,-0.2 26,-0.6 -2,-0.2 27,-0.4 0.876 118.6 57.1 -59.8 -41.2 -41.7 13.4 -1.8 16 8 A L T 3 S+ 0 0 146 24,-0.1 -1,-0.2 25,-0.1 2,-0.1 0.601 86.3 104.6 -71.9 -11.5 -44.3 10.7 -1.6 17 9 A D < + 0 0 18 -3,-1.1 24,-1.6 23,-0.0 2,-0.3 -0.329 45.8 161.5 -68.2 155.2 -42.1 8.7 0.8 18 10 A H E +C 40 0C 70 22,-0.2 2,-0.3 23,-0.1 22,-0.2 -0.962 13.4 90.6-168.4 164.2 -43.0 8.7 4.5 19 11 A G E S-C 39 0C 0 20,-1.2 20,-1.9 -2,-0.3 2,-0.4 -0.961 77.9 -26.5 139.1-157.0 -42.4 6.9 7.7 20 12 A W E -Cd 38 62C 46 41,-2.6 43,-3.2 -2,-0.3 2,-0.6 -0.830 57.6-150.0 -94.4 138.4 -40.0 7.0 10.6 21 13 A W E - d 0 63C 0 16,-1.9 2,-1.0 -2,-0.4 43,-0.2 -0.928 12.0-168.2-121.2 109.2 -36.6 8.4 9.8 22 14 A V E - d 0 64C 0 41,-3.6 43,-2.7 -2,-0.6 2,-0.8 -0.853 11.5-174.5 -95.9 99.0 -33.5 7.3 11.6 23 15 A V E + d 0 65C 0 -2,-1.0 7,-2.1 7,-0.3 2,-0.3 -0.877 20.3 175.9 -98.4 106.4 -31.0 9.9 10.5 24 16 A S E +Ed 29 66C 1 41,-2.2 43,-0.7 -2,-0.8 2,-0.3 -0.794 26.5 163.5-126.4 151.9 -27.8 8.6 12.0 25 17 A H E > S-E 28 0C 65 3,-2.2 3,-1.4 -2,-0.3 73,-0.1 -0.874 71.7 -8.3-162.2 138.8 -24.1 9.2 12.2 26 18 A E T 3 S- 0 0 97 -2,-0.3 3,-0.1 1,-0.3 68,-0.1 0.832 128.7 -43.9 40.1 59.8 -21.4 8.0 14.7 27 19 A Q T 3 S+ 0 0 66 67,-0.3 2,-0.3 1,-0.2 49,-0.3 0.656 122.3 95.3 69.0 16.3 -23.7 6.3 17.2 28 20 A K E < -E 25 0C 88 -3,-1.4 -3,-2.2 47,-0.1 2,-0.3 -0.906 52.4-162.9-131.4 162.8 -26.1 9.2 17.3 29 21 A L E -EF 24 74C 0 45,-2.0 45,-2.4 -2,-0.3 2,-0.4 -0.964 33.1 -90.0-141.3 160.4 -29.4 10.0 15.5 30 22 A W E + F 0 73C 29 -7,-2.1 -7,-0.3 -2,-0.3 43,-0.2 -0.572 37.9 173.0 -73.7 122.0 -31.5 13.0 14.8 31 23 A L > - 0 0 4 41,-3.0 3,-2.6 -2,-0.4 2,-0.2 -0.609 14.6-163.5-128.2 69.9 -34.2 13.8 17.5 32 24 A P G > S+ 0 0 29 0, 0.0 3,-0.6 0, 0.0 40,-0.0 -0.401 84.5 1.5 -63.2 120.7 -35.7 17.1 16.6 33 25 A K G 3 S- 0 0 84 -2,-0.2 3,-0.1 1,-0.2 39,-0.0 0.734 133.6 -65.0 66.6 29.0 -37.6 18.3 19.8 34 26 A G G < S+ 0 0 44 -3,-2.6 2,-0.3 1,-0.2 -1,-0.2 0.621 112.9 113.9 73.7 15.9 -36.3 15.2 21.6 35 27 A E S < S- 0 0 125 -3,-0.6 -1,-0.2 -4,-0.1 44,-0.1 -0.885 75.2-107.1-125.8 147.4 -38.4 13.0 19.2 36 28 A L - 0 0 11 -2,-0.3 -5,-0.1 -5,-0.2 -14,-0.1 -0.556 52.4-105.0 -65.5 123.1 -37.8 10.4 16.5 37 29 A P + 0 0 3 0, 0.0 -16,-1.9 0, 0.0 2,-0.3 -0.294 45.7 176.4 -56.2 135.5 -38.7 12.1 13.1 38 30 A Y E +C 20 0C 109 -18,-0.2 2,-0.3 2,-0.0 -18,-0.2 -0.974 32.0 53.2-144.9 127.8 -42.1 11.0 11.7 39 31 A G E S-C 19 0C 15 -20,-1.9 -20,-1.2 -2,-0.3 2,-0.0 -0.955 86.7 -20.9 148.8-163.2 -43.9 12.3 8.6 40 32 A E E > -C 18 0C 105 -2,-0.3 4,-0.5 -22,-0.2 3,-0.3 -0.292 62.5-112.0 -74.9 163.2 -43.3 12.9 4.9 41 33 A A T 4>S+ 0 0 0 -24,-1.6 5,-2.5 -26,-0.6 3,-0.4 0.762 113.1 56.5 -73.8 -27.0 -39.8 13.2 3.5 42 34 A A T >45S+ 0 0 59 -27,-0.4 3,-1.7 -25,-0.2 -1,-0.2 0.812 94.6 67.4 -73.8 -33.1 -40.0 17.0 2.6 43 35 A N T 345S+ 0 0 105 1,-0.3 -1,-0.2 -3,-0.3 -2,-0.2 0.813 110.0 37.3 -51.6 -33.0 -41.0 17.8 6.2 44 36 A F T 3<5S- 0 0 31 -4,-0.5 -1,-0.3 -3,-0.4 -2,-0.2 0.055 112.9-113.0-114.2 25.2 -37.4 16.8 7.1 45 37 A D T < 5S+ 0 0 128 -3,-1.7 -3,-0.2 1,-0.1 -2,-0.1 0.835 80.0 126.0 52.0 38.8 -35.5 18.1 4.1 46 38 A L > < + 0 0 0 -5,-2.5 3,-1.3 -6,-0.1 2,-0.5 0.275 23.9 121.4-112.5 6.2 -34.7 14.5 3.0 47 39 A V T 3 S+ 0 0 71 -6,-0.3 -33,-0.2 1,-0.2 3,-0.1 -0.651 80.9 23.0 -78.8 125.3 -36.0 14.4 -0.6 48 40 A G T 3 S+ 0 0 45 -35,-1.9 -1,-0.2 1,-0.5 2,-0.1 0.105 99.3 118.2 101.5 -17.6 -33.1 13.5 -2.9 49 41 A Q S < S- 0 0 79 -3,-1.3 -36,-3.6 -37,-0.1 -1,-0.5 -0.445 70.3-112.0 -74.8 152.5 -31.2 11.8 -0.1 50 42 A R E +B 12 0B 130 -38,-0.3 16,-0.4 -2,-0.1 2,-0.3 -0.728 40.4 179.6 -80.0 136.9 -30.4 8.1 -0.1 51 43 A A E -B 11 0B 1 -40,-2.7 -40,-2.1 -2,-0.4 2,-0.4 -0.988 20.9-144.7-138.3 148.9 -32.2 6.0 2.4 52 44 A L E -G 64 0C 9 12,-2.5 12,-3.8 -2,-0.3 2,-0.6 -0.940 20.9-128.7-109.8 131.3 -32.3 2.3 3.4 53 45 A Q E +G 63 0C 65 -2,-0.4 10,-0.2 -44,-0.3 -45,-0.2 -0.731 30.7 171.4 -83.1 121.7 -35.5 0.7 4.6 54 46 A I E - 0 0 3 8,-2.3 2,-0.3 -2,-0.6 9,-0.2 0.348 56.5 -44.0-112.6 -1.0 -34.8 -1.1 7.8 55 47 A G E -G 62 0C 20 7,-1.0 7,-2.3 2,-0.0 2,-0.3 -0.995 52.1 -95.1 166.1-167.7 -38.3 -2.1 8.8 56 48 A E E -G 61 0C 121 -2,-0.3 2,-0.4 5,-0.3 -37,-0.0 -0.990 20.6-163.2-142.7 143.5 -41.9 -1.2 9.3 57 49 A W E > S-G 60 0C 48 3,-3.0 3,-0.9 -2,-0.3 -2,-0.0 -0.890 73.5 -30.0-136.4 106.8 -43.8 -0.0 12.3 58 50 A Q T 3 S- 0 0 147 -2,-0.4 -1,-0.1 1,-0.3 0, 0.0 0.926 129.4 -39.1 55.7 51.6 -47.6 -0.2 12.5 59 51 A G T 3 S+ 0 0 51 1,-0.2 -1,-0.3 -40,-0.0 -3,-0.0 0.353 119.4 104.1 87.4 -4.1 -48.0 0.2 8.7 60 52 A E E < S- G 0 57C 42 -3,-0.9 -3,-3.0 -41,-0.0 -1,-0.2 -0.915 71.0-114.8-117.8 135.2 -45.2 2.8 8.2 61 53 A P E - G 0 56C 19 0, 0.0 -41,-2.6 0, 0.0 2,-0.5 -0.288 19.0-143.7 -59.1 147.2 -41.7 2.3 6.8 62 54 A V E -dG 20 55C 1 -7,-2.3 -8,-2.3 -43,-0.2 -7,-1.0 -0.991 23.9-162.0-112.7 124.9 -38.7 2.9 9.0 63 55 A W E -dG 21 53C 9 -43,-3.2 -41,-3.6 -2,-0.5 2,-0.6 -0.891 15.8-146.1-116.5 136.2 -35.9 4.5 7.1 64 56 A L E -dG 22 52C 1 -12,-3.8 -12,-2.5 -2,-0.4 2,-0.5 -0.892 17.2-178.5 -98.1 119.1 -32.1 4.8 7.6 65 57 A V E -d 23 0C 2 -43,-2.7 -41,-2.2 -2,-0.6 2,-1.5 -0.975 20.1-144.2-115.4 122.2 -30.5 8.0 6.4 66 58 A Q E +d 24 0C 93 -2,-0.5 2,-0.3 -16,-0.4 -41,-0.2 -0.645 55.0 109.6 -88.7 86.8 -26.8 8.3 6.9 67 59 A Q - 0 0 42 -2,-1.5 2,-0.6 -43,-0.7 -2,-0.1 -0.984 60.2-128.0-152.7 159.1 -26.2 12.0 7.7 68 60 A Q - 0 0 102 -2,-0.3 2,-0.2 -39,-0.1 -44,-0.1 -0.957 25.0-151.9-108.2 117.3 -25.3 14.2 10.5 69 61 A R - 0 0 38 -2,-0.6 4,-0.1 -46,-0.2 -44,-0.0 -0.496 24.6-115.0 -83.1 164.5 -27.6 17.2 11.2 70 62 A R S S+ 0 0 213 -2,-0.2 2,-0.3 2,-0.1 3,-0.1 0.798 91.7 17.4 -68.7 -32.7 -26.4 20.4 12.8 71 63 A H S S+ 0 0 109 1,-0.1 -2,-0.2 3,-0.0 -40,-0.1 -0.840 104.8 37.9-137.1 167.3 -28.4 20.0 16.0 72 64 A D + 0 0 91 -2,-0.3 -41,-3.0 1,-0.2 2,-0.6 0.782 63.5 154.3 59.9 33.9 -30.4 17.5 18.1 73 65 A X E +F 30 0C 29 -43,-0.2 2,-0.2 -3,-0.1 -1,-0.2 -0.850 21.9 147.4 -89.8 119.2 -28.0 14.6 17.5 74 66 A G E -F 29 0C 2 -45,-2.4 -45,-2.0 -2,-0.6 2,-0.2 -0.780 48.2 -70.9-143.1-179.0 -28.3 12.3 20.5 75 67 A S > - 0 0 38 -2,-0.2 3,-1.4 -47,-0.2 4,-0.2 -0.498 36.7-126.0 -74.7 150.3 -28.3 8.8 21.9 76 68 A V G > S+ 0 0 4 -49,-0.3 3,-1.8 1,-0.3 -1,-0.1 0.723 105.7 80.2 -67.1 -22.3 -31.1 6.4 21.1 77 69 A R G > S+ 0 0 129 1,-0.3 3,-0.9 2,-0.2 -1,-0.3 0.687 79.8 69.3 -54.8 -19.8 -31.4 6.0 24.9 78 70 A Q G < S+ 0 0 112 -3,-1.4 3,-0.3 1,-0.2 -1,-0.3 0.798 101.8 42.5 -72.1 -27.2 -33.4 9.3 24.6 79 71 A V G X S+ 0 0 3 -3,-1.8 3,-1.2 -4,-0.2 -1,-0.2 -0.078 76.2 116.6-107.9 34.4 -36.3 7.5 22.8 80 72 A I T < + 0 0 71 -3,-0.9 -1,-0.2 1,-0.2 -2,-0.1 0.712 64.2 71.2 -73.7 -19.8 -36.3 4.4 25.0 81 73 A D T 3 S+ 0 0 140 -3,-0.3 -1,-0.2 -4,-0.1 3,-0.1 0.491 80.6 102.4 -72.2 -7.3 -39.9 5.3 26.2 82 74 A L S < S- 0 0 45 -3,-1.2 5,-0.1 1,-0.2 -3,-0.0 -0.364 95.9 -71.1 -68.5 157.2 -41.1 4.4 22.7 83 75 A D >> - 0 0 99 1,-0.1 4,-2.6 -2,-0.1 3,-0.9 -0.236 51.2-118.2 -46.3 136.7 -42.8 1.0 22.0 84 76 A V H 3> S+ 0 0 87 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.861 111.9 52.6 -51.7 -47.1 -40.1 -1.7 22.3 85 77 A G H 3> S+ 0 0 18 2,-0.2 4,-0.8 1,-0.2 -1,-0.3 0.799 112.5 44.9 -64.3 -31.6 -40.5 -2.8 18.7 86 78 A L H X> S+ 0 0 4 -3,-0.9 4,-1.9 2,-0.2 3,-0.6 0.923 111.5 51.8 -75.2 -49.9 -40.0 0.7 17.4 87 79 A F H 3X S+ 0 0 10 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.869 107.0 55.3 -47.7 -43.3 -37.1 1.4 19.8 88 80 A Q H 3X S+ 0 0 17 -4,-2.6 4,-2.0 -5,-0.2 -1,-0.2 0.818 107.7 49.0 -62.1 -35.6 -35.5 -1.9 18.4 89 81 A L H < S+ 0 0 22 -4,-2.4 3,-1.0 1,-0.2 -2,-0.2 0.905 115.9 48.6 -57.1 -42.6 -21.4 0.8 6.8 101 93 A R H >< S+ 0 0 66 -4,-1.8 3,-1.1 1,-0.3 -1,-0.2 0.898 108.4 53.1 -66.5 -42.7 -19.0 3.4 8.4 102 94 A S H 3< S+ 0 0 9 -4,-2.8 -1,-0.3 1,-0.2 268,-0.3 0.501 111.1 50.3 -68.3 -6.1 -16.8 0.6 9.9 103 95 A H T << + 0 0 12 -3,-1.0 -1,-0.2 -4,-0.5 10,-0.2 -0.033 62.7 117.9-131.0 34.8 -16.5 -1.0 6.4 104 96 A K S < S+ 0 0 114 266,-1.1 9,-2.0 -3,-1.1 2,-0.3 0.836 87.0 34.9 -63.8 -36.0 -15.5 1.8 4.0 105 97 A Y B S-H 112 0D 51 265,-2.0 2,-0.5 7,-0.2 7,-0.2 -0.899 94.0-110.7-117.7 151.2 -12.3 -0.2 3.4 106 98 A C > - 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