==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 22-APR-10 2XCE . COMPND 2 MOLECULE: PROBABLE DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOH . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR J.GARCIA-NAFRIA,L.BURCHELL,M.TAKEZAWA,N.RZECHORZEK,M.FOGG,K. . 774 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33644.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 462 59.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 232 30.0 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 . 80 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 18 2.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 6 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 0 6 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 14 16 3 3 6 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 6 6 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 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 0 137 0, 0.0 2,-0.4 0, 0.0 250,-0.2 0.000 360.0 360.0 360.0 168.4 -2.2 -20.3 -58.6 2 3 A M E -a 251 0A 56 248,-2.0 250,-2.8 1,-0.0 2,-0.2 -0.660 360.0-132.1 -89.0 133.7 -1.7 -19.9 -54.8 3 4 A Q E -a 252 0A 91 -2,-0.4 2,-0.4 248,-0.2 250,-0.2 -0.565 17.7-172.4 -81.7 138.5 -4.0 -21.6 -52.3 4 5 A I E -a 253 0A 0 248,-2.6 250,-3.1 -2,-0.2 2,-0.4 -0.989 17.6-145.3-122.5 121.6 -5.6 -19.8 -49.3 5 6 A K E -aB 254 50A 62 45,-1.4 45,-2.2 -2,-0.4 2,-0.4 -0.755 19.4-165.8 -79.1 133.6 -7.5 -22.1 -47.0 6 7 A I E -aB 255 49A 0 248,-2.0 250,-2.2 -2,-0.4 2,-0.5 -0.985 11.4-168.0-125.8 131.2 -10.6 -20.3 -45.5 7 8 A K E - B 0 48A 25 41,-2.9 41,-2.3 -2,-0.4 2,-0.2 -0.986 16.3-143.1-114.0 129.0 -12.7 -21.4 -42.5 8 9 A Y E - B 0 47A 9 -2,-0.5 39,-0.2 248,-0.3 38,-0.1 -0.584 17.2-125.7 -89.9 149.9 -16.0 -19.7 -41.9 9 10 A L S S- 0 0 86 37,-2.6 2,-0.3 -2,-0.2 38,-0.1 0.861 86.1 -23.9 -62.5 -34.1 -17.3 -18.9 -38.4 10 11 A D S > S- 0 0 46 36,-0.3 3,-1.1 1,-0.0 -1,-0.2 -0.946 75.1 -82.0-167.4 178.9 -20.6 -20.7 -39.3 11 12 A E T 3 S+ 0 0 168 -2,-0.3 4,-0.1 1,-0.3 -2,-0.0 0.701 116.4 63.1 -70.6 -23.1 -22.8 -21.8 -42.1 12 13 A T T 3 S+ 0 0 86 2,-0.1 -1,-0.3 18,-0.1 2,-0.2 0.643 76.7 106.4 -80.8 -15.4 -24.6 -18.5 -42.4 13 14 A Q S < S- 0 0 12 -3,-1.1 2,-0.3 33,-0.1 17,-0.1 -0.478 82.5-108.2 -64.6 136.8 -21.4 -16.5 -43.5 14 15 A T - 0 0 75 -2,-0.2 2,-0.2 1,-0.1 14,-0.1 -0.482 31.8-125.4 -70.6 121.3 -21.4 -15.7 -47.1 15 16 A R - 0 0 92 -2,-0.3 -1,-0.1 -4,-0.1 -4,-0.0 -0.526 20.8-165.0 -68.1 136.4 -18.8 -17.8 -48.9 16 17 A I + 0 0 10 -2,-0.2 2,-0.5 2,-0.0 -1,-0.1 0.048 39.5 127.6-116.1 18.3 -16.3 -15.6 -50.8 17 18 A S + 0 0 61 235,-0.1 2,-0.3 -11,-0.0 235,-0.1 -0.715 26.3 134.6 -77.7 128.3 -14.6 -18.1 -53.2 18 19 A K - 0 0 120 -2,-0.5 235,-0.4 0, 0.0 2,-0.3 -0.929 66.8 -66.5-151.4 172.1 -14.6 -17.1 -56.9 19 20 A I - 0 0 159 -2,-0.3 2,-0.5 233,-0.1 233,-0.1 -0.502 58.0-152.5 -59.5 119.8 -12.1 -17.0 -59.8 20 21 A E + 0 0 15 231,-0.5 231,-0.1 -2,-0.3 5,-0.0 -0.890 24.5 179.9-107.2 129.9 -9.6 -14.3 -58.6 21 22 A Q S S- 0 0 167 -2,-0.5 229,-0.1 229,-0.1 -1,-0.1 -0.265 70.8 -71.6-119.3 41.6 -7.5 -12.2 -61.0 22 23 A G S S+ 0 0 5 1,-0.3 226,-0.8 227,-0.3 2,-0.1 0.370 90.1 133.9 90.4 -4.7 -5.5 -10.0 -58.6 23 24 A D - 0 0 72 224,-0.1 -1,-0.3 1,-0.1 89,-0.1 -0.438 64.9 -99.7 -70.9 148.1 -8.3 -7.7 -57.3 24 25 A W - 0 0 22 -2,-0.1 2,-0.4 89,-0.1 89,-0.2 -0.328 41.0-124.3 -61.8 158.0 -8.7 -7.1 -53.6 25 26 A I E -C 112 0B 1 87,-3.1 87,-2.3 -3,-0.1 2,-0.3 -0.930 14.9-126.2-116.9 128.4 -11.3 -9.2 -52.0 26 27 A D E -C 111 0B 26 -2,-0.4 2,-0.3 85,-0.2 85,-0.3 -0.533 20.7-157.2 -75.4 133.3 -14.3 -7.8 -50.0 27 28 A L E -C 110 0B 1 83,-2.4 82,-2.6 -2,-0.3 83,-1.5 -0.816 10.7-143.2-109.5 158.3 -14.9 -9.1 -46.5 28 29 A R E -C 108 0B 37 17,-0.5 80,-0.2 -2,-0.3 2,-0.1 -0.841 20.9 -96.0-131.8 146.9 -18.2 -9.0 -44.7 29 30 A A - 0 0 1 78,-2.5 77,-2.8 -2,-0.3 16,-0.2 -0.392 24.5-151.8 -61.0 132.6 -19.7 -8.4 -41.3 30 31 A A S S+ 0 0 4 14,-2.7 2,-0.3 75,-0.2 -1,-0.1 0.658 77.3 2.0 -80.5 -17.3 -20.4 -11.7 -39.5 31 32 A E S S- 0 0 106 13,-0.4 2,-0.2 73,-0.1 75,-0.1 -0.923 95.3 -73.7-161.2 161.4 -23.3 -10.2 -37.4 32 33 A D - 0 0 87 -2,-0.3 2,-0.4 72,-0.1 72,-0.2 -0.489 47.7-165.8 -62.7 139.0 -25.2 -6.9 -37.0 33 34 A V E -F 103 0C 7 70,-2.8 70,-3.2 -2,-0.2 2,-0.4 -0.988 7.9-162.0-135.8 121.7 -23.0 -4.4 -35.2 34 35 A T E -F 102 0C 84 -2,-0.4 2,-0.4 68,-0.2 68,-0.2 -0.901 11.7-175.9 -97.4 132.7 -24.4 -1.1 -33.8 35 36 A I E -F 101 0C 2 66,-2.5 66,-2.9 -2,-0.4 2,-0.2 -0.994 14.9-142.6-134.0 125.8 -21.9 1.6 -33.0 36 37 A K > - 0 0 117 -2,-0.4 3,-2.1 64,-0.2 61,-0.4 -0.547 43.1 -76.3 -79.7 154.4 -22.7 4.9 -31.4 37 38 A K T 3 S+ 0 0 98 1,-0.3 61,-0.2 -2,-0.2 -1,-0.1 -0.198 119.2 12.7 -46.0 133.7 -21.0 8.1 -32.4 38 39 A D T 3 S+ 0 0 79 59,-3.0 2,-0.3 1,-0.2 -1,-0.3 0.608 103.6 116.9 63.5 22.7 -17.4 8.3 -31.0 39 40 A E < - 0 0 76 -3,-2.1 58,-2.4 58,-0.3 2,-0.4 -0.767 53.9-140.0-111.9 166.3 -17.4 4.7 -30.0 40 41 A F E +G 96 0D 64 -2,-0.3 2,-0.3 56,-0.2 56,-0.2 -0.958 21.1 170.5-125.1 138.4 -15.2 1.8 -31.2 41 42 A K E -G 95 0D 93 54,-2.5 54,-2.8 -2,-0.4 2,-0.7 -0.994 34.5-123.0-143.3 145.6 -16.1 -1.8 -32.0 42 43 A L E -G 94 0D 90 -2,-0.3 -2,-0.0 52,-0.2 54,-0.0 -0.803 28.3-147.0 -80.8 114.4 -14.3 -4.7 -33.6 43 44 A V E -G 93 0D 0 50,-3.3 50,-2.2 -2,-0.7 2,-0.1 -0.819 15.5-134.3 -85.0 113.4 -16.5 -5.8 -36.5 44 45 A P E -G 92 0D 31 0, 0.0 -14,-2.7 0, 0.0 -13,-0.4 -0.417 14.2-162.7 -73.5 142.9 -16.1 -9.6 -36.8 45 46 A L - 0 0 4 46,-2.7 -17,-0.5 -16,-0.2 47,-0.2 0.529 27.6-129.8-109.4 -4.2 -15.6 -10.7 -40.4 46 47 A G + 0 0 1 45,-0.6 -37,-2.6 1,-0.2 2,-0.3 0.567 69.5 100.8 78.2 11.8 -16.5 -14.4 -40.0 47 48 A V E -B 8 0A 6 44,-0.3 44,-2.6 -39,-0.2 2,-0.3 -0.965 44.7-170.6-135.8 144.8 -13.4 -15.8 -41.7 48 49 A A E -B 7 0A 0 -41,-2.3 -41,-2.9 -2,-0.3 2,-0.3 -0.940 21.1-168.1-127.7 147.0 -10.1 -17.4 -40.6 49 50 A M E -B 6 0A 0 35,-0.5 2,-0.7 40,-0.5 -43,-0.2 -0.993 28.4-143.3-143.7 142.4 -7.4 -18.1 -43.2 50 51 A E E -B 5 0A 63 -45,-2.2 -45,-1.4 -2,-0.3 35,-0.1 -0.940 34.5-154.1-102.1 110.5 -4.2 -19.8 -43.7 51 52 A L - 0 0 7 -2,-0.7 -47,-0.1 31,-0.2 3,-0.1 -0.358 29.2 -81.0 -83.5 158.6 -2.3 -17.5 -46.0 52 53 A P > - 0 0 18 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 -0.288 59.6 -88.5 -56.6 141.7 0.5 -18.7 -48.4 53 54 A E T 3 S+ 0 0 180 1,-0.3 3,-0.1 -3,-0.1 -3,-0.0 -0.308 114.8 19.7 -52.6 136.8 3.9 -19.2 -46.8 54 55 A G T 3 S+ 0 0 30 1,-0.3 63,-2.6 -3,-0.1 2,-0.3 0.535 108.1 106.5 80.0 8.3 6.0 -16.1 -46.8 55 56 A Y E < -D 116 0B 35 -3,-1.8 27,-0.8 61,-0.3 2,-0.3 -0.831 46.2-167.0-115.9 160.9 2.9 -13.8 -47.3 56 57 A E E -DE 115 81B 0 59,-2.9 59,-2.4 -2,-0.3 2,-0.4 -0.892 19.1-126.4-132.9 165.5 0.8 -11.4 -45.2 57 58 A A E -DE 114 80B 0 23,-3.0 23,-2.6 -2,-0.3 2,-0.4 -0.904 12.1-151.8-112.9 149.4 -2.6 -9.8 -45.8 58 59 A H E -DE 113 79B 8 55,-2.6 55,-1.4 -2,-0.4 2,-0.5 -0.963 10.6-161.7-117.4 135.5 -3.4 -6.1 -45.7 59 60 A V E +DE 112 78B 4 19,-2.5 19,-2.4 -2,-0.4 53,-0.2 -0.969 18.1 156.5-123.1 127.8 -6.9 -4.9 -44.8 60 61 A V E -D 111 0B 0 51,-2.1 51,-2.6 -2,-0.5 146,-0.1 -0.911 43.4 -84.6-139.3 162.7 -8.4 -1.5 -45.5 61 62 A P E -D 110 0B 2 0, 0.0 49,-0.3 0, 0.0 2,-0.2 -0.199 45.1-103.9 -58.4 159.6 -11.9 -0.0 -45.9 62 63 A R > - 0 0 58 47,-0.7 3,-1.3 1,-0.1 4,-0.5 -0.505 35.3-106.5 -73.6 159.2 -13.9 -0.0 -49.1 63 64 A S T 3 S+ 0 0 91 1,-0.3 4,-0.3 -2,-0.2 3,-0.3 0.826 120.1 38.5 -54.9 -36.7 -14.1 3.2 -51.0 64 65 A S T 3> S+ 0 0 31 1,-0.2 4,-2.7 2,-0.1 -1,-0.3 0.385 85.7 101.3-103.0 6.7 -17.8 3.7 -50.0 65 66 A T H <>>S+ 0 0 1 -3,-1.3 4,-2.5 2,-0.2 5,-0.6 0.882 82.8 47.9 -60.6 -41.9 -17.5 2.5 -46.4 66 67 A Y H >5S+ 0 0 27 -4,-0.5 4,-2.4 -3,-0.3 -1,-0.2 0.957 113.0 47.2 -65.6 -49.5 -17.4 6.0 -44.9 67 68 A K H 45S+ 0 0 149 -4,-0.3 -2,-0.2 1,-0.2 -1,-0.2 0.936 120.5 38.0 -55.1 -49.5 -20.4 7.3 -46.9 68 69 A N H <5S+ 0 0 92 -4,-2.7 -1,-0.2 1,-0.1 -2,-0.2 0.833 136.0 14.6 -72.8 -35.5 -22.5 4.2 -46.1 69 70 A F H <5S- 0 0 24 -4,-2.5 -3,-0.2 -5,-0.3 30,-0.2 0.542 84.7-131.4-127.5 -14.0 -21.5 3.6 -42.5 70 71 A G << + 0 0 0 -4,-2.4 28,-3.0 -5,-0.6 29,-0.5 0.771 62.2 127.9 69.0 23.3 -19.7 6.6 -41.2 71 72 A V E -H 97 0D 1 -6,-0.5 2,-0.3 26,-0.2 -1,-0.2 -0.817 43.3-156.4-117.3 153.5 -16.7 4.6 -39.7 72 73 A I E -H 96 0D 9 24,-2.1 24,-2.4 -2,-0.3 2,-0.6 -0.850 30.5-109.7-118.3 157.4 -13.0 4.8 -40.0 73 74 A Q E > -H 95 0D 5 131,-0.3 3,-1.6 -2,-0.3 22,-0.2 -0.826 24.0-151.2 -93.3 119.3 -10.5 2.0 -39.5 74 75 A T T 3 S+ 0 0 6 20,-1.9 259,-0.3 -2,-0.6 -1,-0.1 0.779 94.0 43.8 -69.0 -29.7 -8.6 2.7 -36.2 75 76 A N T 3 S- 0 0 15 19,-0.3 2,-2.7 1,-0.1 -1,-0.3 0.298 98.5-138.1 -93.7 5.7 -5.4 0.9 -37.2 76 77 A S S < S+ 0 0 7 -3,-1.6 2,-0.4 244,-0.1 131,-0.2 -0.348 83.4 17.6 73.3 -65.4 -5.4 2.4 -40.7 77 78 A M S S- 0 0 8 -2,-2.7 2,-0.3 259,-0.3 -17,-0.2 -0.988 78.7-139.9-138.0 127.4 -4.3 -0.9 -42.3 78 79 A G E -E 59 0B 6 -19,-2.4 -19,-2.5 -2,-0.4 2,-0.5 -0.681 12.6-152.8 -88.7 136.9 -4.6 -4.2 -40.7 79 80 A V E -E 58 0B 41 -2,-0.3 2,-0.5 -21,-0.2 -21,-0.2 -0.980 7.5-168.0-115.3 118.9 -1.8 -6.7 -41.2 80 81 A I E -E 57 0B 25 -23,-2.6 -23,-3.0 -2,-0.5 2,-0.2 -0.936 15.4-145.4-109.5 121.5 -2.6 -10.4 -41.0 81 82 A D E > -E 56 0B 33 -2,-0.5 3,-2.1 -25,-0.2 -30,-0.2 -0.527 25.4-113.7 -88.9 156.0 0.5 -12.6 -40.8 82 83 A E T 3 S+ 0 0 48 -27,-0.8 -31,-0.2 1,-0.3 -1,-0.1 0.799 116.4 64.9 -52.8 -28.1 0.9 -16.0 -42.3 83 84 A S T 3 S+ 0 0 81 1,-0.2 2,-1.7 -33,-0.1 -1,-0.3 0.687 78.4 81.6 -74.1 -16.7 1.1 -17.2 -38.6 84 85 A Y < + 0 0 80 -3,-2.1 -35,-0.5 1,-0.2 -1,-0.2 -0.601 58.9 117.1 -85.0 66.8 -2.5 -16.2 -37.8 85 86 A K + 0 0 106 -2,-1.7 -1,-0.2 -35,-0.1 -35,-0.1 0.064 38.1 129.7-127.2 15.0 -3.7 -19.4 -39.4 86 87 A G S > S- 0 0 25 -3,-0.2 3,-1.8 1,-0.1 -37,-0.1 -0.267 72.3-107.5 -72.2 164.1 -5.3 -21.1 -36.4 87 88 A D T 3 S+ 0 0 42 172,-0.4 -1,-0.1 1,-0.3 -39,-0.0 0.671 121.8 35.9 -70.6 -18.5 -8.8 -22.6 -36.1 88 89 A N T 3 S+ 0 0 129 1,-0.1 2,-1.6 2,-0.0 -1,-0.3 0.108 82.4 115.9-113.4 20.2 -9.9 -19.7 -34.0 89 90 A D < + 0 0 42 -3,-1.8 -40,-0.5 -40,-0.0 2,-0.1 -0.446 44.9 173.2 -93.7 64.1 -7.9 -16.9 -35.7 90 91 A F - 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