==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 29-MAR-12 4AOO . COMPND 2 MOLECULE: PROBABLE DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOH . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR J.GARCIA-NAFRIA,J.TIMM,C.HARRISON,J.P.TURKENBURG,K.S.WILSON . 569 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27773.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 316 55.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 2.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 148 26.0 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 . 0 0.0 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-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 . 63 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 12 2.1 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 4 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 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 0 0 12 8 4 0 4 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 . 5 7 4 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 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 2 A T 0 0 197 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 142.6 13.8 -7.2 23.1 2 3 A M - 0 0 103 50,-0.0 2,-0.4 2,-0.0 0, 0.0 -0.581 360.0-113.1-109.0 177.7 14.7 -3.9 24.8 3 4 A Q - 0 0 162 -2,-0.2 2,-0.4 2,-0.0 0, 0.0 -0.949 17.5-168.1-128.6 134.8 17.5 -3.1 27.2 4 5 A I - 0 0 63 -2,-0.4 2,-0.5 47,-0.1 47,-0.2 -0.976 19.6-145.7-108.8 130.0 17.9 -2.1 30.8 5 6 A K E -A 50 0A 134 45,-2.0 45,-2.3 -2,-0.4 2,-0.5 -0.856 19.3-165.0 -90.1 129.1 21.4 -1.0 31.8 6 7 A I E -A 49 0A 63 -2,-0.5 2,-0.5 43,-0.2 43,-0.2 -0.953 13.4-168.0-122.7 127.9 22.1 -2.0 35.4 7 8 A K E -A 48 0A 82 41,-3.6 41,-2.6 -2,-0.5 2,-0.2 -0.970 18.1-146.1-109.4 120.7 24.9 -0.7 37.6 8 9 A Y E -A 47 0A 38 -2,-0.5 39,-0.2 39,-0.2 38,-0.1 -0.603 18.5-123.0 -87.3 147.7 25.3 -2.8 40.7 9 10 A L S S- 0 0 83 37,-2.5 2,-0.3 -2,-0.2 -1,-0.1 0.905 85.0 -30.8 -53.7 -43.7 26.4 -1.0 44.0 10 11 A D S > S- 0 0 57 36,-0.3 3,-1.1 -3,-0.0 -1,-0.1 -0.930 72.6 -82.6-161.7-178.8 29.4 -3.3 44.2 11 12 A E T 3 S+ 0 0 165 -2,-0.3 -2,-0.0 1,-0.2 -3,-0.0 0.608 116.5 65.8 -72.4 -14.1 30.6 -6.9 43.4 12 13 A T T 3 S+ 0 0 73 2,-0.1 -1,-0.2 18,-0.0 2,-0.2 0.490 76.3 105.4 -87.3 -6.3 29.0 -8.5 46.5 13 14 A Q S < S- 0 0 12 -3,-1.1 2,-0.5 33,-0.1 17,-0.1 -0.493 79.3-117.0 -70.9 144.2 25.4 -7.7 45.4 14 15 A T - 0 0 70 -2,-0.2 14,-0.2 1,-0.1 92,-0.1 -0.729 33.6-111.5 -87.3 130.0 23.6 -10.7 44.1 15 16 A R - 0 0 122 -2,-0.5 2,-0.2 1,-0.1 -1,-0.1 -0.322 28.7-125.4 -64.5 137.8 22.7 -10.3 40.4 16 17 A I - 0 0 30 12,-0.1 2,-0.3 9,-0.0 11,-0.1 -0.598 32.5-168.0 -81.1 153.1 18.9 -10.0 39.8 17 18 A S - 0 0 68 9,-0.3 9,-0.5 -2,-0.2 2,-0.5 -0.975 24.5-116.3-144.7 148.9 17.4 -12.4 37.3 18 19 A K - 0 0 128 -2,-0.3 2,-0.4 7,-0.1 7,-0.1 -0.773 31.7-158.0 -84.9 129.3 14.2 -13.1 35.3 19 20 A I > - 0 0 65 -2,-0.5 3,-1.5 5,-0.3 5,-0.0 -0.854 23.5-118.6-110.9 150.3 12.4 -16.2 36.3 20 21 A E T 3 S+ 0 0 187 -2,-0.4 -1,-0.1 1,-0.3 -2,-0.0 0.807 111.4 37.0 -52.3 -42.8 10.0 -18.1 34.1 21 22 A Q T 3 S+ 0 0 155 1,-0.1 2,-0.6 2,-0.0 -1,-0.3 0.227 99.7 90.7-102.0 7.5 6.9 -17.8 36.3 22 23 A G < - 0 0 14 -3,-1.5 -3,-0.3 1,-0.1 -1,-0.1 -0.918 48.8-176.6-107.5 105.9 7.7 -14.3 37.4 23 24 A D S S+ 0 0 142 -2,-0.6 2,-0.3 -5,-0.1 -1,-0.1 0.719 78.9 49.7 -67.3 -26.4 6.2 -11.6 35.3 24 25 A W S S- 0 0 58 -3,-0.1 2,-0.5 89,-0.1 -5,-0.3 -0.747 92.0-116.0-108.4 164.3 8.0 -9.0 37.5 25 26 A I E -B 112 0B 40 87,-2.8 87,-2.4 -2,-0.3 2,-0.3 -0.900 26.6-123.7-107.4 125.5 11.7 -9.2 38.4 26 27 A D E -B 111 0B 20 -2,-0.5 -9,-0.3 -9,-0.5 2,-0.3 -0.471 21.3-151.5 -68.8 132.5 12.7 -9.6 42.1 27 28 A L E -B 110 0B 0 83,-2.9 82,-1.3 -2,-0.3 83,-1.1 -0.786 11.8-137.8-105.6 154.1 14.9 -7.0 43.7 28 29 A R E -B 108 0B 48 17,-0.5 80,-0.2 -2,-0.3 2,-0.2 -0.816 18.5-106.0-121.5 143.6 17.3 -7.7 46.6 29 30 A A - 0 0 0 78,-2.2 77,-3.1 75,-0.3 16,-0.2 -0.508 25.8-148.3 -64.5 131.7 18.4 -6.0 49.8 30 31 A A S S+ 0 0 4 14,-2.7 2,-0.3 75,-0.2 -1,-0.1 0.695 75.3 9.6 -73.7 -23.2 21.9 -4.6 49.3 31 32 A E S S- 0 0 98 13,-0.4 2,-0.1 73,-0.1 -1,-0.1 -0.965 93.9 -79.1-151.7 159.6 22.9 -5.1 53.0 32 33 A D - 0 0 94 -2,-0.3 2,-0.4 72,-0.1 72,-0.2 -0.429 52.4-166.0 -62.2 138.1 21.7 -6.7 56.2 33 34 A V E -E 103 0C 9 70,-3.1 70,-3.2 -2,-0.1 2,-0.4 -0.997 13.4-159.7-137.9 130.8 19.0 -4.5 57.7 34 35 A T E +E 102 0C 59 -2,-0.4 2,-0.3 68,-0.2 68,-0.2 -0.918 13.7 175.6-110.9 139.1 17.4 -4.6 61.2 35 36 A I E -E 101 0C 1 66,-2.2 66,-2.5 -2,-0.4 2,-0.2 -0.975 16.8-146.3-145.6 127.4 14.1 -3.0 61.9 36 37 A K > - 0 0 145 -2,-0.3 3,-2.0 64,-0.3 61,-0.3 -0.504 45.4 -71.6 -85.2 156.5 12.0 -2.9 65.1 37 38 A K T 3 S+ 0 0 123 1,-0.3 61,-0.2 -2,-0.2 -1,-0.2 -0.152 121.5 11.3 -41.8 133.9 8.2 -2.9 65.4 38 39 A D T 3 S+ 0 0 86 59,-2.2 2,-0.3 1,-0.2 -1,-0.3 0.617 101.6 122.6 58.4 23.1 6.8 0.5 64.3 39 40 A E < - 0 0 63 -3,-2.0 58,-2.4 58,-0.3 2,-0.4 -0.759 51.9-139.3-107.9 153.8 10.2 1.7 62.9 40 41 A F E +F 96 0D 99 -2,-0.3 2,-0.3 56,-0.2 56,-0.2 -0.924 22.9 170.1-110.8 134.9 10.9 2.9 59.3 41 42 A K E -F 95 0D 55 54,-2.7 54,-2.8 -2,-0.4 2,-0.8 -0.980 33.9-129.6-141.1 140.1 14.0 2.2 57.2 42 43 A L E -F 94 0D 87 -2,-0.3 -2,-0.0 52,-0.2 54,-0.0 -0.780 27.5-151.9 -70.7 111.8 15.0 2.7 53.6 43 44 A V E -F 93 0D 0 50,-3.1 50,-2.7 -2,-0.8 2,-0.1 -0.793 13.9-135.4 -86.0 119.6 16.2 -0.7 52.5 44 45 A P E -F 92 0D 36 0, 0.0 -14,-2.7 0, 0.0 -13,-0.4 -0.496 11.1-158.8 -76.4 149.9 18.7 -0.1 49.8 45 46 A L - 0 0 4 46,-2.4 -17,-0.5 -16,-0.2 47,-0.2 0.397 28.8-131.5-104.3 -0.6 18.4 -2.4 46.7 46 47 A G + 0 0 0 45,-0.4 -37,-2.5 1,-0.1 2,-0.3 0.713 67.9 108.8 62.1 28.4 22.0 -2.0 45.5 47 48 A V E -A 8 0A 2 44,-0.4 44,-2.8 -39,-0.2 2,-0.4 -1.000 43.0-173.2-138.9 133.6 21.0 -1.3 41.9 48 49 A A E -A 7 0A 4 -41,-2.6 -41,-3.6 -2,-0.3 2,-0.3 -0.966 22.7-171.8-118.6 138.2 21.0 1.8 39.6 49 50 A M E -A 6 0A 5 35,-0.5 2,-0.6 40,-0.4 -43,-0.2 -0.976 30.4-146.2-135.8 145.4 19.4 1.5 36.2 50 51 A E E -A 5 0A 71 -45,-2.3 -45,-2.0 -2,-0.3 35,-0.1 -0.955 30.5-153.8-104.2 113.2 18.9 3.2 32.9 51 52 A L - 0 0 7 -2,-0.6 3,-0.1 31,-0.3 -47,-0.1 -0.368 32.5 -81.4 -79.1 160.1 15.4 2.2 31.5 52 53 A P > - 0 0 15 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 -0.337 67.6 -74.8 -59.4 150.3 14.6 2.2 27.8 53 54 A E T 3 S+ 0 0 163 1,-0.2 3,-0.1 -3,-0.1 -3,-0.0 -0.090 119.7 16.4 -47.5 130.8 13.7 5.5 26.4 54 55 A G T 3 S+ 0 0 27 1,-0.2 63,-2.7 -3,-0.1 2,-0.3 0.544 102.2 117.2 83.9 6.7 10.2 6.6 27.4 55 56 A Y E < -C 116 0B 35 -3,-1.7 61,-0.2 61,-0.3 -1,-0.2 -0.850 41.9-169.0-115.3 148.5 9.8 4.1 30.3 56 57 A E E -C 115 0B 41 59,-3.2 59,-2.3 -2,-0.3 2,-0.3 -0.716 20.4-127.4-116.2 171.0 9.4 4.3 34.0 57 58 A A E -CD 114 80B 0 23,-2.0 23,-2.8 -2,-0.2 2,-0.4 -0.917 11.2-152.2-120.6 150.9 9.6 1.4 36.6 58 59 A H E -CD 113 79B 16 55,-2.9 55,-1.6 -2,-0.3 2,-0.4 -0.944 7.4-163.1-120.3 147.6 7.2 0.3 39.3 59 60 A V E +CD 112 78B 6 19,-2.1 19,-2.0 -2,-0.4 53,-0.2 -0.990 14.8 163.7-134.8 124.7 8.2 -1.4 42.5 60 61 A V E -C 111 0B 30 51,-2.4 51,-2.6 -2,-0.4 17,-0.1 -0.910 40.9 -94.3-132.9 161.2 5.8 -3.3 44.8 61 62 A P E -C 110 0B 40 0, 0.0 49,-0.3 0, 0.0 2,-0.2 -0.353 42.8-107.3 -64.9 158.7 6.3 -5.8 47.6 62 63 A R > - 0 0 64 47,-0.9 3,-1.7 1,-0.1 4,-0.4 -0.526 31.0-112.7 -70.0 153.4 6.3 -9.5 46.9 63 64 A S T 3 S+ 0 0 128 1,-0.3 3,-0.5 -2,-0.2 4,-0.4 0.893 120.4 51.2 -56.9 -36.0 3.1 -11.2 48.2 64 65 A S T 3> S+ 0 0 21 1,-0.2 4,-2.1 2,-0.1 -1,-0.3 0.324 82.4 96.4 -81.8 6.7 5.4 -13.1 50.7 65 66 A T H <> S+ 0 0 1 -3,-1.7 4,-2.1 2,-0.2 6,-0.7 0.908 86.6 42.0 -69.4 -40.1 7.1 -9.9 52.0 66 67 A Y H > S+ 0 0 127 -3,-0.5 4,-2.4 -4,-0.4 -1,-0.2 0.932 115.7 49.4 -69.1 -49.0 4.9 -9.4 55.1 67 68 A K H 4 S+ 0 0 147 -4,-0.4 -2,-0.2 1,-0.2 -1,-0.2 0.912 122.1 34.1 -51.6 -47.4 4.9 -13.1 56.0 68 69 A N H < S+ 0 0 69 -4,-2.1 -1,-0.2 1,-0.1 -2,-0.2 0.714 138.7 12.9 -88.2 -27.7 8.7 -13.3 55.7 69 70 A F H < S- 0 0 24 -4,-2.1 -3,-0.2 -5,-0.2 30,-0.2 0.266 85.4-129.5-136.4 5.6 9.8 -9.9 56.9 70 71 A G < + 0 0 0 -4,-2.4 28,-2.9 -5,-0.2 29,-0.7 0.702 65.4 123.9 46.7 24.8 6.9 -8.2 58.5 71 72 A V E -G 97 0D 3 -6,-0.7 2,-0.3 26,-0.2 26,-0.2 -0.817 45.2-156.9-111.1 157.6 7.3 -5.0 56.6 72 73 A I E -G 96 0D 80 24,-2.0 24,-2.2 -2,-0.3 2,-0.7 -0.871 30.8-108.4-118.6 157.5 4.9 -3.0 54.3 73 74 A Q E > -G 95 0D 12 -2,-0.3 3,-1.9 22,-0.2 22,-0.2 -0.811 23.8-153.0 -90.7 113.6 5.9 -0.6 51.6 74 75 A T T 3 S+ 0 0 70 20,-2.1 -1,-0.1 -2,-0.7 21,-0.1 0.809 94.9 45.2 -63.5 -32.1 5.1 3.0 52.8 75 76 A N T 3 S- 0 0 73 19,-0.3 2,-2.1 1,-0.2 -1,-0.3 0.349 98.9-142.3 -92.5 6.9 4.7 4.5 49.3 76 77 A S S < S+ 0 0 91 -3,-1.9 2,-0.4 1,-0.0 -1,-0.2 -0.418 82.6 15.8 73.8 -78.9 2.6 1.5 48.2 77 78 A M S S- 0 0 76 -2,-2.1 -17,-0.2 -17,-0.1 2,-0.1 -0.931 85.9-142.1-126.8 111.9 3.9 1.2 44.7 78 79 A G E -D 59 0B 6 -19,-2.0 -19,-2.1 -2,-0.4 2,-0.5 -0.355 7.5-146.4 -69.6 148.7 7.1 3.1 44.2 79 80 A V E -D 58 0B 70 -21,-0.2 2,-0.7 -2,-0.1 -21,-0.2 -0.986 2.4-154.5-121.6 117.5 7.6 4.9 40.9 80 81 A I E -D 57 0B 17 -23,-2.8 -23,-2.0 -2,-0.5 2,-0.1 -0.877 21.7-135.6 -93.3 114.3 11.1 5.1 39.5 81 82 A D > - 0 0 103 -2,-0.7 3,-1.8 -25,-0.2 -25,-0.1 -0.393 15.3-120.9 -69.1 146.8 11.2 8.1 37.3 82 83 A E T 3 S+ 0 0 23 1,-0.3 -31,-0.3 -2,-0.1 -1,-0.1 0.857 113.8 60.4 -55.0 -36.1 12.9 7.7 33.9 83 84 A S T 3 S+ 0 0 95 1,-0.2 2,-2.3 -33,-0.1 -1,-0.3 0.627 77.2 91.8 -69.9 -13.9 15.3 10.4 34.9 84 85 A Y < + 0 0 67 -3,-1.8 -35,-0.5 1,-0.2 -1,-0.2 -0.497 54.6 109.6 -83.6 73.9 16.5 8.5 38.0 85 86 A K + 0 0 82 -2,-2.3 -1,-0.2 -37,-0.1 2,-0.1 0.066 38.6 125.3-138.8 22.9 19.4 7.0 36.1 86 87 A G S > S- 0 0 29 -3,-0.2 3,-1.3 1,-0.1 -37,-0.1 -0.389 74.4-104.5 -78.8 166.7 22.4 8.7 37.4 87 88 A D T 3 S+ 0 0 108 1,-0.3 -1,-0.1 -2,-0.1 -39,-0.0 0.696 123.2 40.8 -64.7 -21.1 25.4 6.8 38.8 88 89 A N T 3 S+ 0 0 128 1,-0.1 2,-1.8 2,-0.0 -1,-0.3 0.372 84.6 105.3-107.7 6.3 24.4 7.6 42.3 89 90 A D < + 0 0 51 -3,-1.3 -40,-0.4 -40,-0.0 2,-0.3 -0.504 50.4 174.6 -85.1 68.7 20.6 7.1 41.8 90 91 A F - 0 0 40 -2,-1.8 -42,-0.2 -42,-0.1 2,-0.1 -0.598 30.0-118.7 -80.8 137.1 20.4 3.7 43.7 91 92 A W - 0 0 7 -44,-2.8 -46,-2.4 -2,-0.3 -45,-0.4 -0.423 32.2-169.0 -73.6 151.8 16.9 2.3 44.1 92 93 A F E -F 44 0D 89 -48,-0.3 -50,-0.0 -47,-0.2 -63,-0.0 -0.941 23.0-134.3-139.0 161.9 15.5 1.7 47.6 93 94 A F E -F 43 0D 0 -50,-2.7 -50,-3.1 -2,-0.3 2,-0.9 -0.977 23.2-141.7-115.6 115.9 12.5 -0.0 49.2 94 95 A P E -F 42 0D 7 0, 0.0 -20,-2.1 0, 0.0 2,-0.4 -0.700 28.1-166.8 -87.9 107.7 10.9 2.2 51.8 95 96 A A E -FG 41 73D 0 -54,-2.8 -54,-2.7 -2,-0.9 2,-0.5 -0.806 23.3-171.1-109.7 131.5 9.9 -0.2 54.7 96 97 A Y E -FG 40 72D 72 -24,-2.2 -24,-2.0 -2,-0.4 2,-0.5 -0.985 24.6-140.0-110.6 121.6 7.7 0.2 57.7 97 98 A A E - 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