==== 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 30-MAR-12 4AOZ . COMPND 2 MOLECULE: PROBABLE DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOH . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR J.TIMM,J.GARCIA-NAFRIA,C.HARRISON,J.P.TURKENBURG,K.S.WILSON . 413 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17424.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 240 58.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 113 27.4 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 . 46 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 9 2.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 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 RESIDUES PER ALPHA HELIX . 0 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 PARALLEL BRIDGES PER LADDER . 0 0 8 7 2 1 3 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 . 3 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 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 0 142 0, 0.0 2,-0.2 0, 0.0 393,-0.1 0.000 360.0 360.0 360.0 134.8 -3.7 -7.1 0.7 2 3 A M E -a 394 0A 59 391,-0.7 393,-3.0 50,-0.0 2,-0.4 -0.496 360.0-139.7 -81.6 149.1 -1.3 -8.1 3.4 3 4 A Q E -a 395 0A 89 391,-0.2 2,-0.5 -2,-0.2 393,-0.2 -0.865 8.2-161.6-108.7 139.3 -2.4 -8.6 6.9 4 5 A I E -a 396 0A 0 391,-2.8 393,-2.7 -2,-0.4 2,-0.5 -0.996 17.2-145.1-113.3 118.6 -0.5 -7.6 10.1 5 6 A K E -aB 397 50A 64 45,-2.3 45,-2.3 -2,-0.5 2,-0.4 -0.805 19.0-168.8 -83.9 125.0 -1.7 -9.6 13.1 6 7 A I E -aB 398 49A 2 391,-2.1 393,-2.8 -2,-0.5 2,-0.5 -0.966 10.6-170.1-119.5 125.0 -1.7 -7.3 16.3 7 8 A K E - B 0 48A 32 41,-3.0 41,-2.0 -2,-0.4 2,-0.1 -0.973 19.2-140.7-112.4 125.9 -2.1 -8.6 19.8 8 9 A Y E - B 0 47A 17 -2,-0.5 39,-0.2 391,-0.4 3,-0.1 -0.461 15.7-125.2 -85.1 153.5 -2.6 -5.9 22.5 9 10 A L S S- 0 0 86 37,-2.3 2,-0.3 1,-0.2 -1,-0.1 0.896 86.4 -29.5 -57.2 -45.1 -1.1 -5.9 26.0 10 11 A D S > S- 0 0 61 36,-0.3 3,-1.5 -3,-0.0 -1,-0.2 -0.953 71.3 -83.7-165.5 177.8 -4.6 -5.5 27.5 11 12 A E T 3 S+ 0 0 94 -2,-0.3 4,-0.1 1,-0.3 -2,-0.0 0.592 115.9 68.5 -73.4 -14.1 -8.0 -4.0 26.9 12 13 A T T 3 S+ 0 0 89 2,-0.1 -1,-0.3 18,-0.1 2,-0.2 0.564 75.6 105.3 -81.3 -10.5 -6.9 -0.6 28.1 13 14 A Q S < S- 0 0 13 -3,-1.5 2,-0.6 33,-0.1 17,-0.1 -0.497 78.6-119.3 -69.4 135.8 -4.6 -0.1 25.1 14 15 A T - 0 0 69 -2,-0.2 14,-0.2 1,-0.1 -1,-0.1 -0.650 34.0-119.8 -73.9 119.3 -5.9 2.4 22.4 15 16 A R - 0 0 83 -2,-0.6 2,-0.1 -4,-0.1 -1,-0.1 -0.385 31.8-115.4 -63.1 138.3 -6.1 0.3 19.3 16 17 A I - 0 0 13 12,-0.1 2,-0.3 -2,-0.0 11,-0.1 -0.371 31.6-163.6 -79.0 155.4 -3.9 1.7 16.5 17 18 A S - 0 0 81 9,-0.3 9,-0.6 -2,-0.1 2,-0.4 -0.994 20.8-126.6-141.6 145.7 -5.2 3.2 13.2 18 19 A K - 0 0 95 -2,-0.3 2,-0.3 7,-0.1 7,-0.1 -0.778 28.2-153.6 -85.1 130.5 -3.9 4.1 9.8 19 20 A I > - 0 0 68 -2,-0.4 3,-1.9 5,-0.3 5,-0.0 -0.852 22.2-118.6-107.0 148.8 -4.8 7.8 8.8 20 21 A E T 3 S+ 0 0 177 -2,-0.3 336,-0.1 1,-0.3 -1,-0.1 0.836 112.6 41.1 -53.8 -38.3 -5.2 8.9 5.2 21 22 A Q T 3 S+ 0 0 84 1,-0.1 2,-0.6 334,-0.1 -1,-0.3 0.250 97.5 87.6-103.3 17.4 -2.4 11.4 5.3 22 23 A G < - 0 0 5 -3,-1.9 -3,-0.3 1,-0.1 -1,-0.1 -0.919 50.7-172.7-119.0 105.3 0.1 9.2 7.3 23 24 A D S S+ 0 0 3 -2,-0.6 368,-0.3 -5,-0.1 2,-0.3 0.753 80.6 48.3 -69.1 -25.3 2.2 6.9 5.3 24 25 A W S S- 0 0 1 -3,-0.1 2,-0.4 89,-0.1 -5,-0.3 -0.804 93.4-115.9-109.4 158.9 3.5 5.3 8.5 25 26 A I E -C 112 0B 2 87,-2.9 87,-2.6 -2,-0.3 2,-0.2 -0.815 27.1-121.7-101.8 130.5 1.2 4.2 11.3 26 27 A D E -C 111 0B 16 -9,-0.6 -9,-0.3 -2,-0.4 2,-0.3 -0.515 21.8-155.1 -77.0 136.4 1.4 5.9 14.8 27 28 A L E -C 110 0B 0 83,-3.1 82,-1.6 -2,-0.2 83,-1.2 -0.772 12.0-141.5-109.9 157.6 2.2 3.8 17.9 28 29 A R E -C 108 0B 38 17,-0.5 80,-0.2 -2,-0.3 2,-0.1 -0.909 20.0 -99.0-129.7 145.0 1.2 4.8 21.4 29 30 A A - 0 0 1 78,-2.3 77,-3.4 -2,-0.4 16,-0.2 -0.379 25.7-149.8 -59.3 127.7 2.5 4.7 24.9 30 31 A A S S+ 0 0 1 14,-2.6 2,-0.3 75,-0.2 -1,-0.1 0.602 75.3 3.8 -77.8 -13.2 1.0 1.7 26.8 31 32 A E S S- 0 0 100 13,-0.4 2,-0.2 73,-0.1 75,-0.1 -0.968 93.6 -72.0-157.7 167.8 1.2 3.5 30.2 32 33 A D - 0 0 108 -2,-0.3 2,-0.4 72,-0.2 72,-0.2 -0.475 52.7-168.4 -61.4 136.6 2.0 6.8 31.8 33 34 A V E -F 103 0C 5 70,-2.8 70,-3.3 -2,-0.2 2,-0.4 -0.999 14.7-163.3-137.6 131.3 5.7 7.3 31.8 34 35 A T E -F 102 0C 53 -2,-0.4 2,-0.4 68,-0.2 68,-0.2 -0.949 11.2-178.0-109.3 132.6 7.9 9.9 33.6 35 36 A I E -F 101 0C 2 66,-2.4 66,-2.7 -2,-0.4 2,-0.1 -0.993 15.5-142.8-133.8 124.9 11.5 10.4 32.4 36 37 A K > - 0 0 101 -2,-0.4 3,-1.4 64,-0.2 61,-0.4 -0.461 41.7 -74.1 -80.3 157.6 13.9 12.8 34.1 37 38 A K T 3 S+ 0 0 111 1,-0.3 61,-0.2 -2,-0.1 -1,-0.2 -0.207 117.6 9.9 -49.8 133.5 16.4 15.0 32.2 38 39 A D T 3 S+ 0 0 73 59,-2.0 2,-0.3 1,-0.2 -1,-0.3 0.762 103.9 117.3 61.8 32.5 19.4 12.9 30.9 39 40 A E < - 0 0 110 -3,-1.4 58,-2.6 58,-0.4 2,-0.3 -0.884 54.8-134.1-125.5 161.3 17.8 9.6 31.6 40 41 A F E +G 96 0D 48 -2,-0.3 2,-0.3 56,-0.2 56,-0.2 -0.845 21.9 172.1-110.6 144.4 16.8 6.7 29.5 41 42 A K E -G 95 0D 95 54,-2.4 54,-2.2 -2,-0.3 2,-1.0 -0.932 33.4-128.7-152.8 134.1 13.6 4.6 29.5 42 43 A L E -G 94 0D 47 -2,-0.3 -2,-0.0 52,-0.2 54,-0.0 -0.750 31.3-147.1 -73.7 102.2 12.2 1.9 27.3 43 44 A V E -G 93 0D 0 50,-2.9 50,-2.4 -2,-1.0 2,-0.1 -0.668 14.0-129.2 -74.7 116.7 8.7 3.2 26.6 44 45 A P E -G 92 0D 22 0, 0.0 -14,-2.6 0, 0.0 -13,-0.4 -0.409 17.5-165.9 -66.7 139.1 6.3 0.3 26.3 45 46 A L - 0 0 3 46,-2.1 -17,-0.5 -16,-0.2 47,-0.1 0.490 29.1-132.5-104.7 -9.2 4.1 0.5 23.1 46 47 A G + 0 0 3 45,-0.5 -37,-2.3 1,-0.2 2,-0.4 0.623 66.3 106.9 74.3 17.3 1.6 -2.2 24.2 47 48 A V E -B 8 0A 2 44,-0.3 44,-2.9 -39,-0.2 2,-0.4 -0.966 43.7-171.8-134.5 143.4 1.6 -4.2 21.0 48 49 A A E -B 7 0A 0 -41,-2.0 -41,-3.0 -2,-0.4 2,-0.3 -0.976 22.9-169.0-128.7 140.4 3.0 -7.5 19.8 49 50 A M E -B 6 0A 1 40,-0.5 2,-0.5 35,-0.4 -43,-0.2 -0.971 29.2-149.9-138.7 148.1 2.7 -8.3 16.1 50 51 A E E -B 5 0A 42 -45,-2.3 -45,-2.3 -2,-0.3 35,-0.1 -0.985 28.8-157.9-110.8 118.8 3.1 -11.0 13.4 51 52 A L - 0 0 6 -2,-0.5 -47,-0.1 31,-0.3 3,-0.1 -0.507 32.3 -82.5 -90.2 159.4 4.2 -9.4 10.2 52 53 A P > - 0 0 20 0, 0.0 3,-1.9 0, 0.0 -1,-0.2 -0.220 65.3 -74.6 -62.4 156.1 3.7 -11.0 6.8 53 54 A E T 3 S+ 0 0 161 1,-0.3 3,-0.1 -3,-0.1 -3,-0.0 -0.226 119.1 16.7 -57.1 134.9 6.2 -13.6 5.8 54 55 A G T 3 S+ 0 0 29 1,-0.2 63,-2.8 -3,-0.1 2,-0.3 0.433 102.2 118.9 83.6 3.7 9.5 -12.1 4.6 55 56 A Y E < -D 116 0B 33 -3,-1.9 2,-0.3 61,-0.3 -1,-0.2 -0.785 40.5-170.6-112.3 146.2 8.9 -8.6 6.3 56 57 A E E -D 115 0B 0 59,-3.1 59,-2.1 -2,-0.3 2,-0.3 -0.740 18.9-131.2-114.8 167.4 10.5 -6.5 8.9 57 58 A A E -DE 114 80B 0 23,-1.9 23,-3.3 -2,-0.3 2,-0.4 -0.927 10.0-154.1-119.7 153.8 9.3 -3.3 10.6 58 59 A H E -DE 113 79B 14 55,-2.3 55,-1.6 -2,-0.3 2,-0.4 -0.970 7.1-160.8-122.3 142.6 11.0 -0.0 11.2 59 60 A V E +DE 112 78B 3 19,-2.2 19,-2.6 -2,-0.4 53,-0.2 -0.986 15.6 163.9-126.0 128.6 10.1 2.4 14.0 60 61 A V E -D 111 0B 0 51,-2.3 51,-3.1 -2,-0.4 17,-0.1 -0.940 38.8 -94.7-133.5 162.3 11.0 6.1 14.1 61 62 A P E -D 110 0B 1 0, 0.0 49,-0.3 0, 0.0 2,-0.2 -0.205 39.3-107.2 -63.4 162.2 9.8 9.1 16.2 62 63 A R > - 0 0 15 47,-1.0 3,-1.0 1,-0.1 4,-0.5 -0.583 31.7-115.3 -76.3 156.3 7.1 11.5 15.0 63 64 A S T 3 S+ 0 0 25 1,-0.3 4,-0.4 -2,-0.2 3,-0.4 0.834 119.1 50.1 -67.2 -26.7 8.6 14.8 14.0 64 65 A S T 3> S+ 0 0 2 1,-0.2 4,-2.9 2,-0.1 5,-0.3 0.515 83.8 91.1 -85.7 -8.4 6.6 16.3 17.0 65 66 A T H <> S+ 0 0 0 -3,-1.0 4,-2.7 1,-0.2 6,-0.6 0.916 89.0 46.7 -54.5 -43.4 7.8 13.7 19.5 66 67 A Y H > S+ 0 0 29 -4,-0.5 4,-2.5 -3,-0.4 -1,-0.2 0.951 115.2 43.9 -66.5 -48.7 10.8 15.9 20.5 67 68 A K H 4 S+ 0 0 87 -4,-0.4 -2,-0.2 1,-0.2 -1,-0.2 0.935 122.5 39.1 -58.8 -47.0 8.7 19.2 20.9 68 69 A N H < S+ 0 0 60 -4,-2.9 -2,-0.2 1,-0.1 -1,-0.2 0.823 135.7 14.1 -77.2 -34.8 5.9 17.5 22.7 69 70 A F H < S- 0 0 13 -4,-2.7 -3,-0.2 -5,-0.3 30,-0.2 0.427 87.0-127.6-127.6 -2.1 7.9 15.1 24.9 70 71 A G < + 0 0 0 -4,-2.5 28,-3.4 -5,-0.4 29,-0.7 0.679 65.7 123.9 64.9 23.7 11.5 16.1 24.9 71 72 A V E -H 97 0D 0 -6,-0.6 2,-0.3 26,-0.3 26,-0.2 -0.886 45.1-156.6-119.4 148.5 12.9 12.7 24.0 72 73 A I E -H 96 0D 8 24,-2.5 24,-2.3 -2,-0.3 2,-0.7 -0.771 29.6-113.5-109.9 160.5 15.1 11.2 21.2 73 74 A Q E > -H 95 0D 5 274,-0.4 3,-2.1 -2,-0.3 22,-0.2 -0.878 23.3-152.2 -97.8 115.5 15.1 7.6 20.0 74 75 A T T 3 S+ 0 0 3 20,-2.0 130,-0.4 -2,-0.7 -1,-0.1 0.726 92.4 48.5 -68.8 -25.8 18.5 6.2 21.0 75 76 A N T 3 S- 0 0 8 19,-0.3 2,-2.5 1,-0.2 -1,-0.3 0.214 97.4-140.6 -96.9 11.7 18.7 3.5 18.2 76 77 A S S < S+ 0 0 6 -3,-2.1 2,-0.4 115,-0.1 274,-0.4 -0.372 83.5 18.8 68.6 -70.9 17.7 6.1 15.6 77 78 A M S S- 0 0 6 -2,-2.5 -17,-0.2 130,-0.2 2,-0.2 -0.987 83.3-139.5-130.6 119.3 15.5 3.7 13.7 78 79 A G E -E 59 0B 4 -19,-2.6 -19,-2.2 -2,-0.4 2,-0.5 -0.550 9.5-150.7 -76.0 143.6 14.3 0.6 15.4 79 80 A V E -E 58 0B 19 -21,-0.2 2,-0.8 -2,-0.2 -21,-0.2 -0.987 2.1-156.2-117.2 115.5 14.2 -2.7 13.4 80 81 A I E -E 57 0B 21 -23,-3.3 -23,-1.9 -2,-0.5 2,-0.1 -0.876 20.7-138.2 -91.9 111.1 11.5 -5.1 14.4 81 82 A D > - 0 0 17 -2,-0.8 3,-2.1 -25,-0.2 -25,-0.1 -0.470 14.9-120.6 -70.0 144.3 12.8 -8.5 13.2 82 83 A E T 3 S+ 0 0 16 1,-0.3 -31,-0.3 -2,-0.1 -1,-0.1 0.808 113.2 59.5 -51.0 -37.5 10.3 -10.8 11.6 83 84 A S T 3 S+ 0 0 35 1,-0.2 2,-2.3 69,-0.2 3,-0.3 0.592 78.1 93.2 -70.3 -13.2 11.0 -13.4 14.3 84 85 A Y < + 0 0 29 -3,-2.1 -35,-0.4 1,-0.2 -1,-0.2 -0.521 55.3 109.9 -81.1 72.4 10.0 -10.9 17.0 85 86 A K + 0 0 42 -2,-2.3 319,-0.4 320,-0.5 -1,-0.2 0.178 37.8 124.8-135.6 14.6 6.4 -12.4 16.9 86 87 A G S > S- 0 0 0 -3,-0.3 3,-1.4 317,-0.1 319,-0.2 -0.246 74.6-104.8 -75.2 164.5 5.9 -14.2 20.1 87 88 A D T 3 S+ 0 0 18 317,-1.0 -1,-0.1 1,-0.3 318,-0.1 0.671 123.9 40.6 -68.1 -14.7 3.1 -13.6 22.6 88 89 A N T 3 S+ 0 0 113 1,-0.1 2,-1.9 2,-0.0 -1,-0.3 0.332 84.0 106.9-107.7 5.5 5.5 -11.8 24.9 89 90 A D < + 0 0 4 -3,-1.4 -40,-0.5 319,-0.1 2,-0.3 -0.517 49.7 173.5 -85.5 71.1 7.4 -9.9 22.2 90 91 A F - 0 0 29 -2,-1.9 -42,-0.2 -42,-0.2 2,-0.1 -0.583 31.0-116.0 -84.0 140.1 6.0 -6.5 22.9 91 92 A W - 0 0 2 -44,-2.9 -46,-2.1 -2,-0.3 -45,-0.5 -0.469 31.7-166.2 -79.8 151.9 7.4 -3.5 21.0 92 93 A F E -G 44 0D 88 -48,-0.2 318,-0.1 -47,-0.1 -50,-0.1 -0.932 19.5-139.4-137.5 155.1 9.3 -0.7 22.8 93 94 A F E -G 43 0D 0 -50,-2.4 -50,-2.9 -2,-0.3 2,-0.8 -0.964 20.9-141.7-117.2 110.0 10.5 2.8 22.1 94 95 A P E -G 42 0D 6 0, 0.0 -20,-2.0 0, 0.0 2,-0.4 -0.637 28.3-172.7 -77.6 107.0 14.0 3.5 23.5 95 96 A A E -GH 41 73D 0 -54,-2.2 -54,-2.4 -2,-0.8 2,-0.5 -0.826 21.8-168.4-109.0 134.1 13.7 7.1 24.7 96 97 A Y E -GH 40 72D 8 -24,-2.3 -24,-2.5 -2,-0.4 2,-0.4 -0.998 24.1-139.7-116.1 124.1 16.5 9.4 26.1 97 98 A A E - 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