==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-DEC-12 3ZF6 . COMPND 2 MOLECULE: DUTPASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS PHAGE 80ALPHA; . AUTHOR M.A.TORMO-MAS,J.DONDERIS,M.GARCIA-CABALLER,A.ALT,I.MIR-SANCH . 169 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12167.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 96 56.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 1.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 44 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 . 1 0.6 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 . 31 18.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 9 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 4 2.4 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 0 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 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 1 2 3 2 1 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 ANTIPARALLEL BRIDGES PER LADDER . 2 1 1 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 0 170 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 154.9 -23.2 -3.7 -12.2 2 3 A N + 0 0 161 2,-0.0 2,-0.4 0, 0.0 0, 0.0 -0.356 360.0 98.6-121.5 50.7 -20.8 -1.0 -13.5 3 4 A T - 0 0 108 2,-0.0 2,-0.4 0, 0.0 0, 0.0 -1.000 49.4-159.4-141.6 136.3 -21.7 2.1 -11.4 4 5 A L - 0 0 52 -2,-0.4 2,-0.4 48,-0.1 48,-0.1 -0.971 18.3-137.0-116.9 130.1 -20.3 3.7 -8.2 5 6 A Q E -A 51 0A 139 46,-0.6 46,-2.0 -2,-0.4 2,-0.4 -0.707 19.4-170.3 -90.4 131.2 -22.4 5.9 -6.0 6 7 A V E -A 50 0A 54 -2,-0.4 2,-0.5 44,-0.2 44,-0.2 -0.982 5.7-164.0-125.5 128.3 -20.9 9.2 -4.7 7 8 A K E -A 49 0A 129 42,-2.8 42,-3.2 -2,-0.4 2,-0.5 -0.955 11.2-147.1-113.6 124.2 -22.4 11.5 -2.0 8 9 A L E -A 48 0A 77 -2,-0.5 40,-0.2 40,-0.2 39,-0.1 -0.797 7.8-166.5 -88.4 125.6 -21.1 15.0 -1.5 9 10 A L + 0 0 83 38,-3.2 2,-0.3 -2,-0.5 39,-0.1 0.614 65.9 5.5 -91.2 -15.2 -21.5 16.0 2.1 10 11 A S S > S- 0 0 42 37,-0.6 3,-0.7 1,-0.0 -1,-0.1 -0.938 75.8-100.4-154.2 174.8 -20.9 19.8 1.7 11 12 A K T 3 S+ 0 0 193 -2,-0.3 -1,-0.0 1,-0.2 36,-0.0 0.675 118.9 64.6 -73.5 -18.9 -20.4 22.6 -0.8 12 13 A N T 3 S+ 0 0 54 2,-0.1 -1,-0.2 19,-0.0 119,-0.1 0.627 83.7 101.8 -76.5 -16.3 -16.7 22.3 -0.0 13 14 A A < - 0 0 13 -3,-0.7 2,-0.4 34,-0.2 34,-0.1 -0.338 60.3-151.9 -69.7 150.9 -16.6 18.8 -1.5 14 15 A R - 0 0 101 32,-0.5 15,-0.4 15,-0.2 -2,-0.1 -0.984 21.2-110.6-128.8 137.3 -15.3 18.1 -5.0 15 16 A M - 0 0 92 -2,-0.4 12,-0.1 1,-0.1 33,-0.0 -0.484 37.0-113.4 -68.6 127.4 -16.4 15.3 -7.4 16 17 A P - 0 0 24 0, 0.0 2,-0.4 0, 0.0 12,-0.2 -0.322 34.6-144.2 -57.9 142.8 -13.7 12.7 -7.9 17 18 A E B -B 27 0B 54 10,-0.8 10,-2.7 2,-0.0 2,-0.3 -0.922 24.6-176.1-119.8 138.0 -12.3 12.6 -11.5 18 19 A R + 0 0 104 -2,-0.4 2,-0.2 8,-0.2 8,-0.1 -0.684 17.9 179.1-126.8 78.0 -11.2 9.8 -13.8 19 20 A N + 0 0 83 -2,-0.3 4,-0.3 2,-0.0 -2,-0.0 -0.560 55.2 22.3 -74.0 143.9 -9.9 11.5 -16.9 20 21 A H S > S- 0 0 139 -2,-0.2 3,-0.5 1,-0.1 0, 0.0 0.524 77.1-116.2 69.8 140.0 -8.6 9.1 -19.6 21 22 A K T 3 S+ 0 0 91 1,-0.2 -1,-0.1 3,-0.0 -2,-0.0 0.575 112.9 65.3 -78.2 -10.6 -9.5 5.4 -19.8 22 23 A T T 3 S+ 0 0 125 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.663 77.7 106.0 -85.0 -20.0 -5.8 4.6 -19.1 23 24 A D < - 0 0 60 -3,-0.5 -3,-0.0 -4,-0.3 -5,-0.0 -0.329 64.2-142.7 -68.6 144.1 -5.9 6.1 -15.6 24 25 A A - 0 0 82 -2,-0.1 115,-0.3 114,-0.0 2,-0.2 0.892 68.3 -12.8 -75.3 -44.5 -5.9 3.7 -12.6 25 26 A G S S- 0 0 2 113,-0.1 2,-0.4 -8,-0.1 113,-0.2 -0.489 79.1 -65.2-139.7-154.1 -8.2 5.4 -10.1 26 27 A Y E - C 0 137B 80 111,-2.3 111,-2.7 -2,-0.2 2,-0.3 -0.915 41.3-118.3-117.4 133.4 -10.0 8.6 -9.1 27 28 A D E -BC 17 136B 19 -10,-2.7 -10,-0.8 -2,-0.4 2,-0.4 -0.518 28.3-153.9 -70.6 126.9 -8.5 11.9 -8.1 28 29 A I E - C 0 135B 3 107,-3.1 107,-1.7 -2,-0.3 106,-1.3 -0.880 6.8-157.0-107.0 136.3 -9.4 13.0 -4.6 29 30 A F E - C 0 133B 8 -2,-0.4 -15,-0.2 -15,-0.4 2,-0.2 -0.807 18.5-113.5-112.5 150.3 -9.5 16.6 -3.5 30 31 A S - 0 0 1 102,-2.1 101,-2.4 -2,-0.3 16,-0.2 -0.566 15.0-166.2 -78.2 144.2 -9.2 18.2 -0.0 31 32 A A S S+ 0 0 4 14,-1.9 2,-0.3 -2,-0.2 99,-0.2 0.373 70.2 67.3-106.0 -1.5 -12.3 20.0 1.4 32 33 A E S S- 0 0 71 13,-0.3 2,-0.6 97,-0.2 99,-0.2 -0.899 70.9-138.2-121.5 147.5 -10.2 21.7 4.1 33 34 A T + 0 0 81 -2,-0.3 2,-0.4 96,-0.1 96,-0.2 -0.943 40.6 168.1 -98.5 120.7 -7.5 24.4 4.2 34 35 A V E -F 128 0C 32 94,-2.3 94,-2.9 -2,-0.6 2,-0.6 -0.997 32.7-146.3-142.6 137.3 -5.0 23.2 6.8 35 36 A V E -F 127 0C 59 -2,-0.4 2,-0.6 92,-0.2 92,-0.2 -0.922 17.4-161.4-103.4 121.6 -1.4 24.1 7.8 36 37 A L E -F 126 0C 0 90,-2.6 90,-2.3 -2,-0.6 3,-0.1 -0.913 4.7-154.9-109.4 113.5 0.7 21.2 9.0 37 38 A E > - 0 0 83 -2,-0.6 3,-2.1 88,-0.2 56,-0.3 -0.279 46.2 -63.7 -74.8 165.1 3.8 21.9 11.0 38 39 A P T 3 S+ 0 0 8 0, 0.0 -1,-0.2 0, 0.0 56,-0.2 -0.288 123.7 5.4 -53.3 132.2 6.8 19.6 11.1 39 40 A Q T 3 S+ 0 0 89 54,-1.7 2,-0.1 56,-0.5 55,-0.1 0.388 96.4 143.0 77.0 0.0 5.9 16.2 12.6 40 41 A E < - 0 0 70 -3,-2.1 53,-2.4 55,-0.1 2,-0.4 -0.448 36.3-152.2 -77.3 143.1 2.2 17.1 12.9 41 42 A K E +I 92 0D 147 51,-0.2 2,-0.3 -2,-0.1 51,-0.2 -0.895 21.8 156.9-115.4 145.2 -0.5 14.5 12.2 42 43 A A E -I 91 0D 29 49,-2.0 49,-2.0 -2,-0.4 2,-0.5 -0.978 39.4-127.9-155.7 164.2 -4.1 15.1 10.9 43 44 A V E -I 90 0D 91 -2,-0.3 2,-0.4 47,-0.2 47,-0.2 -0.940 30.5-150.6-117.6 104.7 -7.1 13.5 9.2 44 45 A I E -I 89 0D 2 45,-1.9 45,-2.8 -2,-0.5 2,-0.3 -0.634 12.0-134.0 -80.8 125.6 -8.1 15.7 6.3 45 46 A K E -I 88 0D 74 -2,-0.4 -14,-1.9 43,-0.2 -13,-0.3 -0.596 20.3-174.3 -83.1 137.0 -11.8 15.6 5.4 46 47 A T - 0 0 1 41,-1.4 -32,-0.5 -2,-0.3 -1,-0.1 0.614 31.4-137.6 -97.5 -18.8 -12.9 15.3 1.8 47 48 A D + 0 0 20 40,-0.3 -38,-3.2 1,-0.2 -37,-0.6 0.800 64.4 126.3 56.6 33.0 -16.6 15.6 2.6 48 49 A V E -A 8 0A 3 39,-0.3 39,-2.0 -40,-0.2 2,-0.4 -0.979 43.7-164.5-123.8 129.6 -17.1 12.8 0.0 49 50 A A E -A 7 0A 4 -42,-3.2 -42,-2.8 -2,-0.4 2,-0.3 -0.900 6.6-167.7-112.8 144.7 -18.9 9.5 0.7 50 51 A V E -A 6 0A 6 35,-0.4 2,-0.7 33,-0.4 -44,-0.2 -0.976 18.0-145.8-134.0 143.3 -18.7 6.4 -1.5 51 52 A S E -A 5 0A 31 -46,-2.0 -46,-0.6 -2,-0.3 30,-0.1 -0.785 20.5-173.3-110.9 87.0 -20.7 3.2 -1.7 52 53 A I - 0 0 4 -2,-0.7 30,-1.0 28,-0.3 31,-0.1 -0.675 21.7-129.8 -78.9 125.4 -18.3 0.4 -2.7 53 54 A P > - 0 0 58 0, 0.0 3,-0.8 0, 0.0 -1,-0.1 -0.251 35.3 -78.6 -70.8 164.3 -20.2 -2.9 -3.4 54 55 A E T 3 S+ 0 0 182 1,-0.2 3,-0.1 27,-0.1 28,-0.0 -0.300 114.0 41.6 -64.7 146.2 -19.2 -6.3 -1.8 55 56 A G T 3 S+ 0 0 34 1,-0.3 87,-2.0 -3,-0.1 2,-0.3 0.479 104.4 83.4 91.9 6.1 -16.2 -8.1 -3.2 56 57 A Y E < -D 141 0B 101 -3,-0.8 25,-0.4 85,-0.3 2,-0.3 -0.939 56.0-159.7-135.9 157.2 -14.2 -4.9 -3.6 57 58 A V E -D 140 0B 23 83,-2.7 83,-2.7 -2,-0.3 2,-0.4 -0.998 16.7-134.7-135.6 140.7 -12.0 -2.6 -1.5 58 59 A G E -DE 139 79B 0 21,-2.6 21,-3.1 -2,-0.3 2,-0.7 -0.753 9.6-150.6 -91.8 139.9 -11.0 1.0 -2.1 59 60 A L E -DE 138 78B 50 79,-1.8 79,-1.9 -2,-0.4 2,-1.2 -0.876 3.9-163.9-113.3 97.7 -7.4 2.2 -1.7 60 61 A L E +DE 137 77B 3 17,-2.4 17,-2.5 -2,-0.7 77,-0.2 -0.693 37.3 158.2 -79.6 98.1 -7.3 5.8 -0.6 61 62 A T E -D 136 0B 31 75,-2.9 75,-2.5 -2,-1.2 14,-0.1 -0.657 39.3 -87.1-129.4 172.4 -3.6 6.3 -1.5 62 63 A S - 0 0 37 12,-0.3 2,-0.3 -2,-0.2 73,-0.2 -0.147 31.6-128.1 -75.5 168.5 -0.9 8.9 -2.4 63 64 A R > - 0 0 52 71,-0.5 4,-1.8 1,-0.1 5,-0.3 -0.864 21.7-117.4-114.6 157.2 0.0 10.4 -5.7 64 65 A S H > S+ 0 0 101 -2,-0.3 4,-1.8 1,-0.2 5,-0.2 0.852 108.2 54.0 -60.8 -39.1 3.6 10.6 -7.2 65 66 A G H > S+ 0 0 27 2,-0.2 4,-1.8 1,-0.2 5,-0.3 0.975 113.0 36.2 -60.9 -63.3 3.7 14.4 -7.2 66 67 A V H > S+ 0 0 10 1,-0.2 4,-2.2 2,-0.2 6,-0.4 0.913 120.5 47.2 -59.3 -47.7 2.8 15.3 -3.6 67 68 A S H < S+ 0 0 54 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.831 115.8 42.8 -69.0 -35.5 4.7 12.3 -2.0 68 69 A S H < S+ 0 0 93 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.2 0.786 120.4 40.8 -81.0 -29.1 7.9 12.7 -4.0 69 70 A K H < S+ 0 0 118 -4,-1.8 2,-0.2 -5,-0.2 -2,-0.2 0.792 118.6 36.6 -89.7 -31.6 8.2 16.5 -3.8 70 71 A T S < S- 0 0 9 -4,-2.2 38,-0.1 -5,-0.3 56,-0.0 -0.748 76.0-118.5-122.2 166.3 7.1 17.0 -0.1 71 72 A H S S+ 0 0 91 -2,-0.2 23,-2.8 53,-0.1 2,-0.7 0.249 72.5 125.9 -85.4 11.4 7.5 15.3 3.3 72 73 A L E -J 93 0D 4 -6,-0.4 2,-0.6 21,-0.2 21,-0.2 -0.638 46.1-163.2 -73.8 111.3 3.7 14.9 3.4 73 74 A V E -J 92 0D 74 19,-3.3 19,-1.8 -2,-0.7 2,-0.6 -0.882 5.7-162.1-105.7 119.6 3.1 11.2 4.0 74 75 A I E -J 91 0D 17 -2,-0.6 2,-0.5 17,-0.2 -12,-0.3 -0.893 12.8-141.6-102.1 122.4 -0.3 9.7 3.3 75 76 A E - 0 0 113 15,-2.9 15,-0.5 -2,-0.6 2,-0.2 -0.740 30.9-110.3 -82.0 122.8 -1.1 6.3 4.8 76 77 A T - 0 0 43 -2,-0.5 2,-0.4 13,-0.1 -15,-0.2 -0.338 32.9-144.3 -58.3 119.2 -3.1 4.1 2.4 77 78 A G E -E 60 0B 22 -17,-2.5 -17,-2.4 -2,-0.2 2,-1.1 -0.750 4.5-138.7 -90.9 131.7 -6.6 3.8 3.7 78 79 A K E -E 59 0B 133 -2,-0.4 2,-1.0 -19,-0.2 -19,-0.2 -0.765 18.6-155.2 -90.9 96.8 -8.5 0.5 3.1 79 80 A I E -E 58 0B 18 -21,-3.1 -21,-2.6 -2,-1.1 3,-0.1 -0.631 14.1-149.3 -80.8 103.1 -12.0 1.7 2.2 80 81 A A > - 0 0 55 -2,-1.0 3,-1.1 -23,-0.2 -28,-0.3 -0.278 23.0 -94.6 -71.6 154.2 -14.3 -1.2 3.2 81 82 A A T 3 S+ 0 0 40 -25,-0.4 -1,-0.1 1,-0.2 3,-0.1 -0.458 111.3 24.6 -64.3 137.3 -17.6 -2.0 1.4 82 83 A G T 3 S+ 0 0 43 -30,-1.0 2,-0.7 1,-0.3 -1,-0.2 0.102 82.3 131.2 92.5 -23.2 -20.6 -0.4 3.1 83 84 A Y < + 0 0 115 -3,-1.1 -33,-0.4 1,-0.2 -31,-0.3 -0.544 23.3 166.9 -65.2 108.1 -18.6 2.4 4.7 84 85 A H + 0 0 99 -2,-0.7 -1,-0.2 -35,-0.1 3,-0.1 0.156 37.7 105.8-113.1 15.3 -20.7 5.4 3.7 85 86 A G S S- 0 0 28 1,-0.2 -35,-0.4 -36,-0.1 2,-0.3 -0.111 84.9 -58.7 -83.1-175.0 -19.1 8.0 6.0 86 87 A N - 0 0 39 -37,-0.1 2,-0.6 1,-0.1 -37,-0.2 -0.519 52.5-125.2 -70.1 127.5 -16.7 10.8 5.2 87 88 A L - 0 0 3 -39,-2.0 -41,-1.4 -2,-0.3 2,-0.4 -0.658 29.8-160.5 -76.4 117.9 -13.5 9.6 3.5 88 89 A G E -I 45 0D 28 -2,-0.6 2,-0.8 -43,-0.2 -43,-0.2 -0.857 15.2-134.0-106.9 135.6 -10.5 10.9 5.6 89 90 A I E -I 44 0D 0 -45,-2.8 -45,-1.9 -2,-0.4 2,-1.1 -0.783 17.7-143.1 -88.9 110.3 -7.0 11.3 4.3 90 91 A N E +I 43 0D 79 -2,-0.8 -15,-2.9 -15,-0.5 2,-0.3 -0.624 38.1 169.5 -77.0 98.9 -4.6 9.9 6.9 91 92 A I E -IJ 42 74D 4 -49,-2.0 -49,-2.0 -2,-1.1 2,-0.3 -0.812 25.6-176.4-122.9 150.2 -1.7 12.3 6.7 92 93 A K E -IJ 41 73D 57 -19,-1.8 -19,-3.3 -2,-0.3 2,-0.9 -0.980 26.5-134.9-142.5 133.3 1.6 13.2 8.5 93 94 A N E - J 0 72D 0 -53,-2.4 -54,-1.7 -2,-0.3 -21,-0.2 -0.793 24.5-171.6 -80.0 105.5 4.1 16.0 7.8 94 95 A D + 0 0 76 -23,-2.8 2,-0.2 -2,-0.9 -1,-0.1 0.148 38.9 125.9 -94.3 19.8 7.3 13.9 8.2 95 96 A H - 0 0 33 29,-0.3 -56,-0.5 -58,-0.1 2,-0.1 -0.584 68.6-106.9 -70.9 139.7 9.7 16.9 8.0 96 97 A E - 0 0 135 -2,-0.2 2,-1.3 -58,-0.1 -1,-0.1 -0.401 22.5-119.4 -70.6 144.1 12.0 16.9 11.1 97 98 A D + 0 0 68 1,-0.2 -1,-0.1 -2,-0.1 27,-0.1 -0.711 41.9 165.7 -85.8 91.1 11.4 19.5 13.8 98 99 A D - 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