==== 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 2XCD . COMPND 2 MOLECULE: PROBABLE DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOH . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR J.GARCIA,L.BURCHELL,M.TAKEZAWA,N.J.RZECHORZEK,M.FOGG,K.S.WIL . 774 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34131.0 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 . 34 4.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 230 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 . 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 . 85 11.0 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 . 1 0.1 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 2 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 PARALLEL BRIDGES PER LADDER . 0 0 12 18 5 1 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 10 6 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 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 0 127 0, 0.0 2,-0.4 0, 0.0 250,-0.2 0.000 360.0 360.0 360.0 156.9 -2.5 -20.7 -57.2 2 3 A M E -a 251 0A 54 248,-2.6 250,-2.2 50,-0.0 2,-0.3 -0.800 360.0-126.9 -93.9 131.9 -1.6 -20.4 -53.5 3 4 A Q E -a 252 0A 95 -2,-0.4 2,-0.5 248,-0.2 250,-0.2 -0.598 21.5-173.0 -85.3 136.5 -3.8 -22.1 -51.1 4 5 A I E -a 253 0A 0 248,-2.5 250,-2.4 -2,-0.3 2,-0.4 -0.997 17.7-144.5-120.4 119.0 -5.3 -20.4 -48.1 5 6 A K E -aB 254 50A 71 45,-1.5 45,-2.6 -2,-0.5 2,-0.4 -0.751 21.8-165.9 -82.5 135.1 -7.2 -22.7 -45.7 6 7 A I E -aB 255 49A 0 248,-2.3 250,-2.3 -2,-0.4 2,-0.4 -0.992 13.2-167.9-129.4 128.7 -10.2 -20.9 -44.2 7 8 A K E - B 0 48A 30 41,-2.9 41,-2.9 -2,-0.4 2,-0.3 -0.956 14.8-144.4-114.3 133.8 -12.4 -21.7 -41.3 8 9 A Y E - B 0 47A 11 -2,-0.4 39,-0.2 248,-0.4 38,-0.1 -0.715 18.8-125.2 -97.9 147.2 -15.7 -20.0 -40.6 9 10 A L S S- 0 0 85 37,-1.9 2,-0.3 -2,-0.3 38,-0.1 0.772 85.2 -26.9 -57.8 -30.2 -17.2 -19.1 -37.2 10 11 A D S > S- 0 0 43 36,-0.3 3,-1.2 1,-0.0 -1,-0.1 -0.975 73.5 -77.5-174.6 173.6 -20.4 -20.9 -38.1 11 12 A E T 3 S+ 0 0 157 -2,-0.3 -2,-0.0 1,-0.2 -1,-0.0 0.706 116.9 58.7 -56.4 -30.9 -22.8 -22.1 -40.7 12 13 A T T 3 S+ 0 0 79 2,-0.1 -1,-0.2 18,-0.1 2,-0.1 0.602 77.7 107.2 -83.6 -12.8 -24.5 -18.7 -41.3 13 14 A Q S < S- 0 0 13 -3,-1.2 2,-0.5 1,-0.1 17,-0.1 -0.430 82.1-108.7 -67.9 137.6 -21.3 -16.9 -42.3 14 15 A T - 0 0 78 -2,-0.1 14,-0.1 1,-0.1 -1,-0.1 -0.579 32.1-123.8 -71.4 119.3 -21.2 -16.1 -46.0 15 16 A R - 0 0 90 -2,-0.5 -1,-0.1 1,-0.1 -7,-0.0 -0.385 20.6-163.8 -61.5 139.5 -18.6 -18.3 -47.8 16 17 A I + 0 0 11 -2,-0.1 2,-0.5 2,-0.0 -1,-0.1 0.326 41.9 126.1-112.5 4.1 -16.0 -16.3 -49.7 17 18 A S + 0 0 63 235,-0.1 2,-0.3 3,-0.0 235,-0.1 -0.545 28.0 138.2 -68.2 118.4 -14.4 -18.8 -52.0 18 19 A K - 0 0 122 -2,-0.5 2,-0.4 0, 0.0 235,-0.4 -0.879 66.0 -70.7-141.5 174.7 -14.5 -17.7 -55.6 19 20 A I - 0 0 161 -2,-0.3 2,-0.3 233,-0.1 233,-0.1 -0.635 58.4-152.3 -70.4 124.0 -12.0 -17.8 -58.5 20 21 A E + 0 0 13 231,-0.6 4,-0.0 -2,-0.4 230,-0.0 -0.783 28.1 173.5-106.0 142.8 -9.4 -15.2 -57.5 21 22 A Q S S- 0 0 168 -2,-0.3 229,-0.2 229,-0.1 226,-0.1 0.066 70.3 -69.0-135.9 25.6 -7.2 -13.2 -59.9 22 23 A G S S+ 0 0 3 1,-0.4 226,-0.9 227,-0.2 3,-0.1 0.169 89.2 126.3 114.2 -19.4 -5.3 -10.7 -57.6 23 24 A D S S- 0 0 71 224,-0.1 -1,-0.4 1,-0.1 -2,-0.1 -0.331 70.2 -93.6 -65.1 151.7 -8.0 -8.2 -56.4 24 25 A W - 0 0 18 89,-0.1 2,-0.5 1,-0.1 89,-0.2 -0.240 41.5-124.4 -59.6 156.9 -8.4 -7.7 -52.7 25 26 A I E -E 112 0B 2 87,-2.8 87,-1.9 -3,-0.1 2,-0.1 -0.942 18.3-124.6-116.9 127.6 -11.0 -9.9 -51.1 26 27 A D E -E 111 0B 28 -2,-0.5 2,-0.3 85,-0.2 85,-0.3 -0.372 19.3-158.6 -76.8 138.2 -14.0 -8.5 -49.0 27 28 A L E -E 110 0B 1 83,-2.8 82,-2.6 -2,-0.1 83,-1.8 -0.926 10.2-151.8-119.8 149.8 -14.7 -9.5 -45.4 28 29 A R E -E 108 0B 42 17,-0.5 80,-0.3 -2,-0.3 79,-0.1 -0.843 23.5 -91.9-130.0 147.7 -18.0 -9.2 -43.7 29 30 A A - 0 0 2 78,-2.4 77,-2.8 75,-0.3 16,-0.2 -0.350 23.2-149.5 -58.7 130.1 -19.5 -8.8 -40.2 30 31 A A S S- 0 0 4 14,-2.3 2,-0.3 75,-0.2 -1,-0.1 0.684 78.3 -2.7 -68.5 -25.7 -20.3 -12.0 -38.4 31 32 A E S S- 0 0 112 13,-0.4 75,-0.1 73,-0.1 2,-0.1 -0.946 96.2 -63.2-155.2 170.6 -23.3 -10.3 -36.5 32 33 A D - 0 0 91 -2,-0.3 2,-0.4 72,-0.1 72,-0.2 -0.418 48.3-169.1 -58.3 135.5 -25.1 -7.0 -36.0 33 34 A V E -H 103 0C 8 70,-3.1 70,-2.9 -2,-0.1 2,-0.5 -0.952 5.6-168.0-135.2 114.4 -22.7 -4.4 -34.5 34 35 A T E -H 102 0C 75 -2,-0.4 2,-0.4 68,-0.2 68,-0.2 -0.889 9.9-177.4-103.1 126.0 -24.2 -1.1 -33.2 35 36 A I E -H 101 0C 2 66,-1.7 66,-2.6 -2,-0.5 2,-0.1 -0.987 16.6-138.8-129.8 133.0 -21.6 1.6 -32.3 36 37 A K > - 0 0 140 -2,-0.4 3,-1.8 64,-0.2 61,-0.4 -0.483 42.1 -79.0 -85.0 156.6 -22.2 5.1 -30.8 37 38 A K T 3 S+ 0 0 92 1,-0.3 61,-0.2 -2,-0.1 -1,-0.1 -0.272 120.3 14.8 -47.3 135.3 -20.5 8.2 -31.9 38 39 A D T 3 S+ 0 0 63 59,-2.6 2,-0.3 1,-0.2 -1,-0.3 0.639 105.4 115.7 63.7 20.9 -17.0 8.4 -30.3 39 40 A E < - 0 0 104 -3,-1.8 58,-2.5 58,-0.4 2,-0.4 -0.868 54.9-138.9-119.1 154.8 -17.1 4.7 -29.3 40 41 A F E + C 0 96A 59 -2,-0.3 2,-0.3 56,-0.2 56,-0.2 -0.909 20.9 171.6-115.6 135.2 -15.0 1.7 -30.4 41 42 A K E - C 0 95A 98 54,-2.9 54,-2.2 -2,-0.4 2,-0.8 -0.989 33.3-125.1-143.6 138.4 -16.0 -1.9 -31.2 42 43 A L E - C 0 94A 91 -2,-0.3 -2,-0.0 52,-0.2 54,-0.0 -0.698 27.2-149.9 -77.1 108.0 -14.2 -5.0 -32.6 43 44 A V E - C 0 93A 0 50,-2.9 50,-3.0 -2,-0.8 2,-0.1 -0.734 15.1-133.7 -82.5 115.1 -16.4 -6.1 -35.6 44 45 A P E - C 0 92A 14 0, 0.0 -14,-2.3 0, 0.0 -13,-0.4 -0.460 13.3-162.2 -68.0 140.0 -16.0 -9.9 -36.0 45 46 A L E - 0 0 4 46,-2.8 -17,-0.5 -16,-0.2 47,-0.2 0.492 29.7-130.8-102.0 -6.1 -15.3 -11.1 -39.5 46 47 A G E + 0 0 1 45,-0.5 -37,-1.9 1,-0.2 2,-0.4 0.713 68.8 111.1 66.3 24.2 -16.3 -14.7 -38.8 47 48 A V E -B 8 0A 5 44,-0.4 44,-2.5 -39,-0.2 2,-0.4 -0.989 43.1-176.0-135.6 139.2 -13.2 -16.0 -40.4 48 49 A A E -BC 7 90A 0 -41,-2.9 -41,-2.9 -2,-0.4 2,-0.3 -0.961 19.1-170.6-125.5 147.8 -10.0 -17.8 -39.5 49 50 A M E -B 6 0A 0 40,-0.6 2,-0.7 35,-0.4 -43,-0.2 -0.999 29.9-146.6-145.4 140.0 -7.2 -18.5 -42.0 50 51 A E E -B 5 0A 56 -45,-2.6 -45,-1.5 -2,-0.3 35,-0.1 -0.930 34.2-153.8-100.1 104.9 -3.9 -20.3 -42.5 51 52 A L - 0 0 4 -2,-0.7 3,-0.1 31,-0.3 -47,-0.1 -0.370 29.9 -84.3 -78.2 157.8 -2.1 -18.0 -44.8 52 53 A P > - 0 0 15 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 -0.321 59.8 -82.9 -69.7 153.5 0.6 -19.5 -47.2 53 54 A E T 3 S+ 0 0 169 1,-0.2 3,-0.1 -3,-0.1 -3,-0.0 -0.200 113.5 16.9 -59.2 138.6 4.1 -19.9 -45.7 54 55 A G T 3 S+ 0 0 31 1,-0.3 63,-2.4 -3,-0.1 2,-0.3 0.575 107.3 102.6 75.9 14.5 6.3 -16.8 -45.7 55 56 A Y E < -F 116 0B 23 -3,-1.5 27,-0.8 61,-0.3 2,-0.3 -0.759 49.5-160.9-120.3 164.4 3.3 -14.4 -46.3 56 57 A E E -FG 115 81B 0 59,-2.7 59,-2.1 -2,-0.3 2,-0.4 -0.870 17.6-126.0-128.5 172.0 1.2 -12.0 -44.3 57 58 A A E -FG 114 80B 0 23,-2.1 23,-2.8 -2,-0.3 2,-0.4 -0.946 13.0-153.6-116.9 145.9 -2.2 -10.4 -44.8 58 59 A H E -FG 113 79B 8 55,-2.0 55,-1.5 -2,-0.4 2,-0.5 -0.955 9.4-158.6-114.6 139.5 -3.0 -6.7 -44.8 59 60 A V E +FG 112 78B 6 19,-2.2 19,-2.0 -2,-0.4 53,-0.2 -0.965 16.8 164.2-123.8 128.0 -6.5 -5.5 -43.9 60 61 A V E -F 111 0B 0 51,-2.5 51,-2.7 -2,-0.5 146,-0.1 -0.920 41.5 -91.7-131.9 164.2 -8.1 -2.1 -44.8 61 62 A P E -F 110 0B 2 0, 0.0 49,-0.2 0, 0.0 146,-0.2 -0.386 47.7-109.2 -64.4 150.4 -11.5 -0.5 -45.0 62 63 A R > - 0 0 55 47,-0.6 3,-1.0 1,-0.1 4,-0.4 -0.397 35.2-103.0 -65.1 160.2 -13.2 -0.7 -48.3 63 64 A S T 3 S+ 0 0 99 1,-0.2 3,-0.4 2,-0.1 4,-0.3 0.881 121.4 41.2 -54.0 -42.2 -13.4 2.6 -50.2 64 65 A S T 3> S+ 0 0 33 1,-0.2 4,-2.6 2,-0.1 5,-0.3 0.374 86.2 99.8 -91.2 1.9 -17.1 3.1 -49.3 65 66 A T H <> S+ 0 0 1 -3,-1.0 4,-2.0 1,-0.2 6,-0.5 0.889 84.6 44.1 -57.8 -45.6 -16.9 2.0 -45.7 66 67 A Y H > S+ 0 0 27 -4,-0.4 4,-2.6 -3,-0.4 -1,-0.2 0.952 114.2 49.9 -68.6 -47.8 -16.7 5.4 -44.2 67 68 A K H 4 S+ 0 0 138 -4,-0.3 -2,-0.2 1,-0.2 -1,-0.2 0.911 119.5 36.9 -48.5 -52.1 -19.5 6.8 -46.4 68 69 A N H < S+ 0 0 78 -4,-2.6 -1,-0.2 1,-0.1 -2,-0.2 0.808 135.3 16.0 -77.9 -29.2 -21.9 4.0 -45.6 69 70 A F H < S- 0 0 27 -4,-2.0 30,-0.2 -5,-0.3 -3,-0.2 0.408 86.8-127.6-132.4 -7.3 -21.1 3.3 -41.9 70 71 A G < + 0 0 0 -4,-2.6 28,-2.6 -5,-0.3 29,-0.6 0.786 64.0 124.8 58.3 32.5 -19.2 6.3 -40.5 71 72 A V E -D 97 0A 0 -6,-0.5 2,-0.3 26,-0.2 26,-0.2 -0.882 44.4-156.7-120.9 153.6 -16.3 4.3 -39.0 72 73 A I E -D 96 0A 11 24,-2.2 24,-2.3 -2,-0.3 2,-0.7 -0.886 31.4-111.0-117.9 156.0 -12.5 4.3 -39.3 73 74 A Q E > -D 95 0A 7 131,-0.3 3,-2.0 -2,-0.3 22,-0.2 -0.810 24.3-148.7 -90.7 117.6 -10.1 1.4 -38.6 74 75 A T T 3 S+ 0 0 3 20,-2.2 259,-0.3 -2,-0.7 -1,-0.1 0.754 94.9 47.8 -62.4 -32.8 -8.2 2.2 -35.5 75 76 A N T 3 S- 0 0 13 19,-0.3 2,-2.2 1,-0.2 -1,-0.3 0.281 99.1-138.6 -84.2 6.6 -5.0 0.3 -36.4 76 77 A S S < S+ 0 0 7 -3,-2.0 2,-0.4 244,-0.1 131,-0.2 -0.453 83.8 15.5 63.4 -71.1 -5.0 1.9 -39.9 77 78 A M S S- 0 0 4 -2,-2.2 2,-0.3 259,-0.2 -17,-0.2 -0.998 81.7-137.3-127.4 128.0 -4.0 -1.3 -41.6 78 79 A G E -G 59 0B 7 -19,-2.0 -19,-2.2 -2,-0.4 2,-0.5 -0.669 12.9-154.2 -81.5 137.3 -4.2 -4.7 -39.8 79 80 A V E -G 58 0B 38 -2,-0.3 2,-0.6 -21,-0.2 -21,-0.2 -0.977 7.2-167.1-112.9 122.8 -1.2 -7.0 -40.3 80 81 A I E -G 57 0B 22 -23,-2.8 -23,-2.1 -2,-0.5 2,-0.1 -0.946 14.8-141.7-113.4 113.4 -2.0 -10.8 -39.9 81 82 A D E > -G 56 0B 31 -2,-0.6 3,-2.2 -25,-0.2 -30,-0.2 -0.415 21.9-116.1 -74.5 153.2 1.0 -13.0 -39.6 82 83 A E T 3 S+ 0 0 44 -27,-0.8 -31,-0.3 1,-0.3 -1,-0.1 0.741 116.2 64.9 -54.7 -25.8 1.2 -16.5 -41.2 83 84 A S T 3 S+ 0 0 79 1,-0.2 2,-1.9 -33,-0.1 -1,-0.3 0.699 76.9 86.8 -75.9 -17.9 1.5 -17.8 -37.6 84 85 A Y < + 0 0 85 -3,-2.2 -35,-0.4 1,-0.2 -33,-0.2 -0.582 58.5 111.4 -80.9 78.7 -2.1 -16.5 -36.8 85 86 A K + 0 0 94 -2,-1.9 -1,-0.2 -35,-0.1 -2,-0.1 0.194 36.6 127.2-139.8 10.1 -3.5 -19.8 -38.1 86 87 A G S > S- 0 0 26 -3,-0.2 3,-1.9 1,-0.1 -37,-0.1 -0.174 74.2 -99.6 -74.5 171.4 -5.0 -21.6 -35.0 87 88 A D T 3 S+ 0 0 51 1,-0.3 -1,-0.1 172,-0.1 -39,-0.0 0.723 124.5 39.7 -70.8 -18.2 -8.5 -23.0 -34.7 88 89 A N T 3 S+ 0 0 136 1,-0.1 2,-1.4 2,-0.1 -1,-0.3 0.066 81.1 117.6-113.7 24.6 -9.6 -20.0 -32.7 89 90 A D < + 0 0 41 -3,-1.9 -40,-0.6 2,-0.0 2,-0.2 -0.527 43.0 171.2 -93.9 69.6 -7.7 -17.3 -34.6 90 91 A F E -C 48 0A 17 -2,-1.4 2,-0.3 -42,-0.2 -42,-0.2 -0.523 29.3-120.3 -87.4 152.7 -10.6 -15.3 -35.9 91 92 A W E - 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