==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 26-MAR-03 1UB0 . COMPND 2 MOLECULE: PHOSPHOMETHYLPYRIMIDINE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; . AUTHOR B.BAGAUTDINOV,S.KURAMITSU,S.YOKOYAMA,M.MIYANO,T.H.TAHIROV,RI . 246 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11334.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 178 72.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 10.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 22 8.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 2 0.8 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 . 18 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 18 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 83 33.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.4 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 0 0 1 0 1 1 1 1 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 1 1 1 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 PARALLEL BRIDGES PER LADDER . 0 0 0 1 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 1 A M 0 0 178 0, 0.0 2,-0.2 0, 0.0 29,-0.1 0.000 360.0 360.0 360.0 133.4 -1.4 80.6 10.1 2 2 A R - 0 0 115 27,-0.4 29,-2.9 206,-0.0 2,-0.4 -0.560 360.0-146.3 -88.1 153.5 -3.7 82.8 12.1 3 3 A V E -a 31 0A 10 27,-0.2 69,-2.2 -2,-0.2 70,-0.6 -0.938 12.9-174.1-122.7 142.1 -7.3 83.6 11.1 4 4 A A E -ab 32 73A 0 27,-2.4 29,-2.2 -2,-0.4 2,-0.4 -0.970 11.0-147.3-134.2 150.1 -9.4 86.7 11.6 5 5 A L E -ab 33 74A 0 68,-1.8 70,-2.1 -2,-0.3 2,-0.5 -0.942 3.5-160.8-119.2 137.0 -13.1 87.5 10.9 6 6 A T E -ab 34 75A 0 27,-1.8 29,-2.8 -2,-0.4 2,-0.7 -0.973 1.7-166.9-117.1 130.6 -14.6 90.8 9.9 7 7 A I E +ab 35 76A 0 68,-2.5 70,-2.5 -2,-0.5 2,-0.3 -0.922 48.7 102.9-113.4 98.1 -18.3 91.3 10.4 8 8 A A E -a 36 0A 0 27,-1.2 29,-1.7 -2,-0.7 30,-0.5 -0.916 66.6 -64.7-160.8-173.9 -19.0 94.4 8.3 9 9 A G E - 0 0 5 -2,-0.3 9,-2.5 27,-0.2 2,-0.5 -0.425 42.7-111.9 -88.8 161.3 -20.4 96.0 5.1 10 10 A S E -a 39 0A 18 28,-2.3 30,-2.0 7,-0.2 2,-0.6 -0.811 22.8-165.3 -95.5 127.5 -19.3 95.6 1.5 11 11 A D E > -a 40 0A 2 -2,-0.5 3,-2.2 5,-0.5 30,-0.1 -0.943 7.3-160.1-113.0 106.1 -17.8 98.7 -0.2 12 12 A S T 3 S+ 0 0 78 28,-1.2 -1,-0.1 -2,-0.6 31,-0.1 0.833 90.3 64.0 -55.8 -33.5 -17.6 98.2 -4.0 13 13 A G T 3 S- 0 0 49 29,-0.3 -1,-0.3 1,-0.1 30,-0.1 0.585 102.7-134.3 -67.8 -12.2 -15.0 100.9 -4.2 14 14 A G S < S+ 0 0 11 -3,-2.2 -2,-0.1 2,-0.1 -1,-0.1 0.427 76.4 106.3 75.9 0.2 -12.6 98.7 -2.2 15 15 A G S S+ 0 0 1 228,-0.1 229,-0.3 4,-0.1 2,-0.2 0.732 87.4 0.5 -85.2 -23.6 -11.4 101.4 0.1 16 16 A A S >> S+ 0 0 14 -5,-0.1 4,-1.4 184,-0.1 3,-0.6 -0.620 97.1 57.3-142.1-160.4 -13.3 100.4 3.3 17 17 A G H 3> S- 0 0 16 1,-0.2 4,-2.1 2,-0.2 3,-0.3 -0.177 116.2 -31.8 63.0-158.6 -15.7 97.8 4.5 18 18 A V H 3> S+ 0 0 6 -9,-2.5 4,-2.9 1,-0.2 5,-0.2 0.799 136.2 66.1 -65.4 -26.3 -14.8 94.1 4.3 19 19 A Q H <> S+ 0 0 51 -3,-0.6 4,-1.4 -10,-0.3 -1,-0.2 0.941 108.0 38.2 -59.2 -48.0 -12.7 94.9 1.1 20 20 A A H X S+ 0 0 0 -4,-1.4 4,-2.3 -3,-0.3 -2,-0.2 0.905 114.7 55.1 -69.5 -42.2 -10.3 97.0 3.1 21 21 A D H X S+ 0 0 0 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.925 109.5 46.2 -57.6 -46.7 -10.4 94.6 6.1 22 22 A L H X S+ 0 0 57 -4,-2.9 4,-2.5 2,-0.2 -1,-0.2 0.831 110.2 53.3 -67.5 -32.6 -9.4 91.6 4.0 23 23 A K H X S+ 0 0 89 -4,-1.4 4,-2.5 -5,-0.2 -1,-0.2 0.908 111.7 46.6 -67.1 -42.1 -6.6 93.5 2.3 24 24 A V H X S+ 0 0 0 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.913 111.2 50.4 -66.0 -44.6 -5.2 94.4 5.7 25 25 A F H <>S+ 0 0 0 -4,-2.6 5,-3.0 1,-0.2 -2,-0.2 0.952 113.5 47.3 -57.8 -48.1 -5.5 90.9 7.0 26 26 A F H ><5S+ 0 0 173 -4,-2.5 3,-1.6 1,-0.2 -2,-0.2 0.892 108.9 53.0 -60.1 -43.0 -3.7 89.7 3.9 27 27 A R H 3<5S+ 0 0 116 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.871 109.9 50.0 -60.7 -37.5 -1.0 92.3 4.2 28 28 A F T 3<5S- 0 0 29 -4,-2.1 -1,-0.3 2,-0.1 -2,-0.2 0.286 120.0-108.6 -85.6 10.3 -0.4 91.2 7.8 29 29 A G T < 5S+ 0 0 52 -3,-1.6 -27,-0.4 1,-0.2 2,-0.4 0.746 75.8 135.0 70.2 23.8 -0.2 87.5 6.9 30 30 A V < - 0 0 5 -5,-3.0 2,-0.4 -6,-0.2 -1,-0.2 -0.888 59.0-120.6-107.9 136.1 -3.5 86.7 8.5 31 31 A Y E -a 3 0A 113 -29,-2.9 -27,-2.4 -2,-0.4 2,-0.4 -0.605 34.5-138.9 -75.1 125.6 -6.1 84.5 6.7 32 32 A G E +a 4 0A 25 -2,-0.4 2,-0.3 -29,-0.2 -27,-0.2 -0.705 25.4 174.9 -99.2 137.3 -9.3 86.5 6.3 33 33 A T E -a 5 0A 10 -29,-2.2 -27,-1.8 -2,-0.4 2,-0.3 -0.897 14.3-159.9-125.6 156.8 -12.9 85.4 6.7 34 34 A S E -a 6 0A 38 -2,-0.3 2,-0.6 -29,-0.2 -27,-0.2 -0.993 21.9-164.0-148.5 140.8 -16.0 87.7 6.4 35 35 A A E -a 7 0A 0 -29,-2.8 -27,-1.2 -2,-0.3 2,-0.3 -0.965 28.8-144.7-119.1 107.6 -19.6 87.9 7.4 36 36 A L E -a 8 0A 40 -2,-0.6 -27,-0.2 -29,-0.2 25,-0.1 -0.563 19.8-177.0 -77.5 138.5 -21.3 90.6 5.4 37 37 A T E - 0 0 0 -29,-1.7 16,-2.1 1,-0.4 2,-0.3 0.682 69.5 -9.1-102.3 -27.2 -24.0 92.7 7.0 38 38 A L E - C 0 52A 13 -30,-0.5 -28,-2.3 14,-0.2 2,-0.4 -0.973 61.7-124.6-164.9 164.5 -24.9 94.8 4.0 39 39 A V E -aC 10 51A 62 12,-2.8 12,-2.1 -2,-0.3 2,-0.4 -0.982 23.8-168.4-125.9 129.3 -23.9 95.7 0.5 40 40 A T E -aC 11 50A 13 -30,-2.0 -28,-1.2 -2,-0.4 2,-0.7 -0.904 25.0-141.4-120.7 147.3 -23.2 99.1 -0.9 41 41 A A E + C 0 49A 46 8,-2.2 7,-2.6 -2,-0.4 8,-1.5 -0.931 53.1 155.4 -96.5 116.8 -22.7 100.6 -4.3 42 42 A Q E + C 0 47A 33 -2,-0.7 -29,-0.3 5,-0.2 5,-0.2 -0.998 25.0 166.6-151.3 151.0 -19.9 103.1 -3.3 43 43 A N E > - C 0 46A 68 3,-2.2 3,-0.9 -2,-0.3 -30,-0.1 -0.671 60.1 -66.4-142.8-160.8 -17.0 105.0 -4.6 44 44 A T T 3 S+ 0 0 27 1,-0.2 197,-2.1 -2,-0.2 3,-0.1 0.532 127.0 59.4 -77.2 -2.3 -14.7 107.9 -3.6 45 45 A L T 3 S- 0 0 133 1,-0.4 2,-0.3 195,-0.2 -1,-0.2 0.602 118.1 -94.2 -96.5 -15.4 -17.6 110.3 -3.7 46 46 A G E < -C 43 0A 28 -3,-0.9 -3,-2.2 195,-0.1 2,-0.5 -0.917 60.8 -28.9 137.6-163.9 -19.7 108.5 -1.1 47 47 A V E +C 42 0A 77 -2,-0.3 -5,-0.2 -5,-0.2 3,-0.1 -0.810 41.4 178.4 -94.9 126.0 -22.4 105.8 -0.9 48 48 A Q E + 0 0 105 -7,-2.6 2,-0.3 -2,-0.5 -6,-0.2 0.756 69.4 5.4 -95.3 -29.6 -24.8 105.7 -3.8 49 49 A R E -C 41 0A 187 -8,-1.5 -8,-2.2 2,-0.0 2,-0.4 -0.977 58.4-156.0-158.2 143.6 -27.0 102.7 -2.6 50 50 A V E -C 40 0A 83 -2,-0.3 2,-0.5 -10,-0.2 -10,-0.2 -0.972 5.3-174.6-125.1 135.3 -27.4 100.5 0.4 51 51 A H E -C 39 0A 116 -12,-2.1 -12,-2.8 -2,-0.4 2,-0.2 -0.946 16.4-150.2-130.3 108.4 -28.9 97.0 0.6 52 52 A L E -C 38 0A 72 -2,-0.5 -14,-0.2 -14,-0.2 28,-0.1 -0.533 14.6-131.4 -77.9 143.4 -29.2 95.5 4.1 53 53 A L - 0 0 30 -16,-2.1 5,-0.1 -2,-0.2 -1,-0.1 -0.640 31.6 -91.4 -94.1 152.9 -29.0 91.7 4.4 54 54 A P >> - 0 0 54 0, 0.0 4,-1.5 0, 0.0 3,-1.2 -0.370 35.4-123.8 -60.8 138.5 -31.5 89.6 6.4 55 55 A P H 3> S+ 0 0 40 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.851 111.6 56.2 -51.5 -38.1 -30.3 89.2 10.0 56 56 A E H 3> S+ 0 0 131 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.797 103.4 54.0 -67.2 -28.4 -30.4 85.5 9.7 57 57 A V H <> S+ 0 0 61 -3,-1.2 4,-1.6 2,-0.2 -1,-0.2 0.856 108.9 48.1 -73.5 -35.6 -28.1 85.6 6.7 58 58 A V H X S+ 0 0 0 -4,-1.5 4,-1.8 2,-0.2 -2,-0.2 0.931 113.3 48.2 -68.3 -43.7 -25.5 87.6 8.7 59 59 A Y H X S+ 0 0 43 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.920 108.2 55.0 -61.3 -45.4 -25.8 85.1 11.6 60 60 A A H X S+ 0 0 43 -4,-2.3 4,-2.9 1,-0.2 -1,-0.2 0.867 106.0 51.4 -58.1 -39.6 -25.5 82.1 9.2 61 61 A Q H X S+ 0 0 50 -4,-1.6 4,-2.3 2,-0.2 5,-0.2 0.918 110.5 47.8 -65.2 -43.8 -22.2 83.5 7.8 62 62 A I H X S+ 0 0 0 -4,-1.8 4,-3.4 2,-0.2 5,-0.2 0.946 113.6 48.5 -62.1 -45.7 -20.7 83.9 11.3 63 63 A E H X S+ 0 0 68 -4,-2.6 4,-2.2 1,-0.2 5,-0.2 0.940 110.3 50.6 -59.3 -49.2 -21.8 80.4 12.2 64 64 A S H X S+ 0 0 83 -4,-2.9 4,-0.7 1,-0.2 -1,-0.2 0.912 118.3 38.8 -56.4 -44.7 -20.4 78.8 9.0 65 65 A V H >X S+ 0 0 18 -4,-2.3 4,-3.0 -5,-0.2 3,-0.8 0.959 114.1 52.6 -71.8 -50.3 -17.0 80.5 9.6 66 66 A A H 3< S+ 0 0 24 -4,-3.4 -2,-0.2 1,-0.2 -3,-0.2 0.817 110.8 46.3 -57.5 -36.2 -16.8 80.1 13.4 67 67 A Q H 3< S+ 0 0 123 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.671 120.5 37.6 -83.3 -15.9 -17.5 76.3 13.4 68 68 A D H << S+ 0 0 122 -3,-0.8 -2,-0.2 -4,-0.7 -3,-0.1 0.799 116.0 44.9-103.0 -35.7 -15.0 75.5 10.6 69 69 A F S < S- 0 0 64 -4,-3.0 2,-0.3 -5,-0.2 -1,-0.1 -0.833 80.1-118.4-113.1 149.0 -12.1 77.9 11.3 70 70 A P - 0 0 80 0, 0.0 2,-0.7 0, 0.0 -67,-0.1 -0.662 31.0-145.8 -79.3 134.2 -10.3 78.8 14.5 71 71 A L + 0 0 32 -2,-0.3 27,-0.4 -5,-0.2 -67,-0.2 -0.912 23.2 177.5-108.6 113.0 -10.8 82.5 15.0 72 72 A H S S- 0 0 62 -69,-2.2 2,-0.3 -2,-0.7 -68,-0.2 0.548 72.4 -13.9 -87.3 -9.2 -7.9 84.3 16.6 73 73 A A E -b 4 0A 0 -70,-0.6 -68,-1.8 138,-0.1 2,-0.3 -0.937 61.6-169.3-179.6 163.3 -9.5 87.7 16.4 74 74 A A E -bd 5 100A 0 25,-1.7 27,-2.7 -2,-0.3 2,-0.3 -0.984 5.1-156.7-160.3 162.6 -12.4 89.6 14.8 75 75 A K E -bd 6 101A 2 -70,-2.1 -68,-2.5 -2,-0.3 2,-0.4 -0.956 10.5-141.2-142.1 159.2 -13.8 93.0 14.2 76 76 A T E +bd 7 102A 1 25,-2.2 27,-1.8 -2,-0.3 -68,-0.2 -0.928 23.1 167.5-120.6 147.3 -17.2 94.5 13.5 77 77 A G + 0 0 4 -70,-2.5 2,-0.2 1,-0.4 -69,-0.1 -0.057 58.3 2.6-126.0-130.5 -17.8 97.5 11.1 78 78 A A - 0 0 29 1,-0.1 -1,-0.4 -69,-0.1 -41,-0.2 -0.445 57.0-176.7 -63.6 130.1 -21.0 98.8 9.6 79 79 A L - 0 0 17 26,-0.3 2,-2.1 25,-0.2 6,-0.2 0.402 21.8-144.4-111.2 -0.5 -23.9 96.8 11.1 80 80 A G - 0 0 38 4,-0.1 2,-0.3 3,-0.1 31,-0.1 -0.366 61.7 -7.4 75.8 -68.3 -26.9 98.3 9.2 81 81 A D S > S- 0 0 52 -2,-2.1 4,-2.6 30,-0.1 3,-0.3 -0.951 75.6 -87.0-154.9 175.3 -29.7 98.2 11.8 82 82 A A H > S+ 0 0 17 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.872 120.0 55.6 -55.6 -44.0 -30.8 97.1 15.2 83 83 A A H > S+ 0 0 41 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.913 112.0 43.8 -58.2 -42.7 -32.0 93.7 14.0 84 84 A I H > S+ 0 0 0 -3,-0.3 4,-2.9 2,-0.2 5,-0.2 0.937 110.6 53.9 -68.5 -46.5 -28.6 92.9 12.5 85 85 A V H X S+ 0 0 3 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.927 110.6 48.8 -52.0 -45.9 -26.7 94.3 15.5 86 86 A E H X S+ 0 0 80 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.898 110.5 48.8 -62.8 -42.4 -28.7 91.9 17.7 87 87 A A H X S+ 0 0 12 -4,-1.9 4,-2.7 -5,-0.2 -1,-0.2 0.916 112.3 50.3 -64.3 -40.9 -28.1 88.9 15.4 88 88 A V H X S+ 0 0 0 -4,-2.9 4,-3.1 2,-0.2 -2,-0.2 0.919 110.2 48.9 -63.0 -44.7 -24.4 89.7 15.4 89 89 A A H X S+ 0 0 7 -4,-2.7 4,-2.3 -5,-0.2 5,-0.2 0.928 112.0 49.0 -61.8 -45.2 -24.3 90.0 19.2 90 90 A E H X S+ 0 0 116 -4,-2.5 4,-3.2 2,-0.2 -2,-0.2 0.944 114.3 45.7 -59.5 -47.5 -26.1 86.7 19.6 91 91 A A H X S+ 0 0 0 -4,-2.7 4,-2.8 1,-0.2 -2,-0.2 0.926 111.4 51.5 -61.5 -47.3 -23.7 85.0 17.1 92 92 A V H <>S+ 0 0 3 -4,-3.1 5,-1.9 2,-0.2 4,-0.3 0.885 116.0 42.1 -57.9 -39.5 -20.6 86.5 18.8 93 93 A R H ><5S+ 0 0 161 -4,-2.3 3,-1.1 -5,-0.2 -2,-0.2 0.961 115.0 49.0 -71.7 -52.4 -21.8 85.2 22.1 94 94 A R H 3<5S+ 0 0 142 -4,-3.2 -2,-0.2 1,-0.3 -3,-0.2 0.852 119.8 36.2 -56.3 -40.8 -22.9 81.8 20.9 95 95 A F T 3<5S- 0 0 32 -4,-2.8 -1,-0.3 -5,-0.2 -2,-0.2 0.322 105.4-122.6 -99.6 9.0 -19.7 81.1 19.0 96 96 A G T < 5 - 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