==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 13-DEC-10 3PYF . COMPND 2 MOLECULE: 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL KINASE . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR S.SHAN,X.H.CHEN,T.LIU,H.C.ZHAO,Z.H.RAO,Z.Y.LOU . 296 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13173.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 206 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 3.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 59 19.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 15 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 85 28.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.7 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 1 0 1 1 0 0 1 2 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 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 0 PARALLEL BRIDGES PER LADDER . 1 1 1 2 0 1 2 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 5 A S 0 0 105 0, 0.0 2,-0.4 0, 0.0 42,-0.2 0.000 360.0 360.0 360.0 134.7 7.8 4.9 15.0 2 6 A V E -A 42 0A 18 40,-2.3 40,-2.9 294,-0.0 2,-0.4 -0.995 360.0-158.3-131.0 137.2 7.5 1.0 15.7 3 7 A T E -A 41 0A 41 -2,-0.4 293,-3.0 38,-0.2 2,-0.4 -0.959 7.1-167.1-115.9 134.5 6.8 -1.8 13.3 4 8 A V E -AB 40 295A 0 36,-2.8 36,-3.1 -2,-0.4 2,-0.4 -0.968 10.1-148.9-121.5 133.2 5.5 -5.1 14.4 5 9 A R E +AB 39 294A 75 289,-2.5 289,-2.1 -2,-0.4 34,-0.2 -0.829 21.1 177.3 -96.0 137.3 5.4 -8.3 12.2 6 10 A V E -A 38 0A 0 32,-2.6 32,-2.6 -2,-0.4 2,-0.2 -0.999 17.6-134.4-145.2 139.3 2.5 -10.7 12.9 7 11 A P E -A 37 0A 5 0, 0.0 30,-0.2 0, 0.0 28,-0.1 -0.505 11.6-122.2 -95.4 161.3 1.6 -13.9 11.1 8 12 A G E -A 34 0A 2 28,-2.5 26,-2.1 26,-0.7 2,-0.3 -0.430 34.3-130.3 -84.0 172.3 -1.7 -15.4 9.8 9 13 A K E -A 33 0A 17 90,-1.8 2,-0.4 24,-0.2 24,-0.2 -0.885 15.8-160.7-128.4 157.8 -2.8 -18.9 11.1 10 14 A V E -A 32 0A 0 22,-2.4 22,-2.3 -2,-0.3 2,-0.7 -0.957 24.5-127.2-127.8 149.5 -3.9 -22.2 9.9 11 15 A N E -A 31 0A 11 -2,-0.4 20,-0.2 20,-0.2 241,-0.2 -0.895 20.8-176.2 -97.7 122.7 -5.9 -24.7 12.0 12 16 A L E S+ 0 0 1 18,-2.4 207,-2.4 -2,-0.7 2,-0.3 0.739 76.7 17.2 -80.6 -25.9 -4.1 -28.1 11.9 13 17 A Y E +Ac 30 219A 11 17,-0.7 17,-2.5 205,-0.2 2,-0.3 -0.982 64.9 175.5-148.5 130.5 -6.9 -29.8 13.9 14 18 A L E -Ac 29 220A 7 205,-1.0 207,-2.6 -2,-0.3 2,-0.4 -0.892 4.6-177.1-146.6 114.2 -10.3 -28.7 14.7 15 19 A A E -A 28 0A 14 13,-2.4 13,-2.1 -2,-0.3 2,-0.5 -0.893 14.4-155.9-104.8 134.4 -12.9 -30.7 16.6 16 20 A V E -A 27 0A 1 -2,-0.4 11,-0.2 11,-0.2 3,-0.1 -0.959 14.4-128.8-121.7 120.9 -16.3 -29.0 16.9 17 21 A G - 0 0 19 9,-3.2 3,-0.1 -2,-0.5 10,-0.0 -0.223 38.5 -85.9 -63.3 152.9 -18.6 -30.0 19.8 18 22 A D - 0 0 90 1,-0.1 8,-0.3 7,-0.1 -1,-0.1 -0.315 58.7 -90.4 -54.4 140.2 -22.2 -31.0 19.1 19 23 A R + 0 0 142 6,-0.1 6,-0.2 -3,-0.1 -1,-0.1 -0.288 56.4 161.8 -52.9 138.1 -24.5 -28.0 18.9 20 24 A R > - 0 0 110 4,-1.7 3,-0.8 -3,-0.1 2,-0.3 -0.067 40.3 -10.6-117.8-123.5 -26.0 -27.1 22.3 21 25 A E T 3 S+ 0 0 137 1,-0.3 0, 0.0 2,-0.3 0, 0.0 -0.974 124.8 11.8-151.7 162.3 -27.6 -23.6 22.9 22 26 A D T 3 S- 0 0 173 -2,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 -0.091 128.3 -76.4 -69.5 83.5 -28.1 -20.9 22.2 23 27 A G S < S+ 0 0 28 -3,-0.8 2,-0.3 1,-0.2 -2,-0.3 0.854 81.1 161.0 68.0 42.2 -26.6 -23.0 19.3 24 28 A Y - 0 0 96 -6,-0.1 -4,-1.7 2,-0.0 2,-0.4 -0.660 29.4-157.2 -97.8 149.5 -23.0 -23.1 20.4 25 29 A H - 0 0 12 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.1 -0.997 17.4-136.1-122.1 127.5 -20.2 -25.4 19.4 26 30 A E - 0 0 92 -2,-0.4 -9,-3.2 -8,-0.3 2,-0.4 -0.660 27.0-147.6 -77.8 133.6 -17.3 -25.9 21.8 27 31 A L E -A 16 0A 38 -2,-0.3 2,-0.5 -11,-0.2 -11,-0.2 -0.886 19.9-171.7-113.0 134.8 -14.0 -25.8 19.7 28 32 A T E +A 15 0A 46 -13,-2.1 -13,-2.4 -2,-0.4 2,-0.4 -0.995 26.0 173.4-119.3 120.8 -10.8 -27.6 20.3 29 33 A T E -AD 14 148A 7 119,-2.6 119,-3.3 -2,-0.5 2,-0.7 -0.974 38.2-146.6-132.1 144.6 -8.2 -26.4 17.9 30 34 A V E -AD 13 147A 0 -17,-2.5 -18,-2.4 -2,-0.4 -17,-0.7 -0.941 29.5-160.1-103.3 115.8 -4.5 -26.7 17.1 31 35 A F E -AD 11 146A 22 115,-2.7 115,-2.4 -2,-0.7 2,-0.4 -0.651 7.3-170.3 -95.1 138.2 -3.5 -23.2 15.8 32 36 A H E -AD 10 145A 0 -22,-2.3 -22,-2.4 -2,-0.3 2,-0.3 -0.962 13.4-143.9-136.1 120.3 -0.3 -22.9 13.7 33 37 A A E -A 9 0A 0 111,-3.1 257,-0.7 -2,-0.4 2,-0.3 -0.644 23.2-169.4 -84.9 137.1 1.2 -19.6 12.8 34 38 A V E -A 8 0A 0 -26,-2.1 2,-1.1 -2,-0.3 -26,-0.7 -0.859 35.0 -94.5-130.7 163.5 2.8 -19.5 9.3 35 39 A S E S+ 0 0 39 252,-2.1 2,-0.6 -2,-0.3 253,-0.1 -0.055 85.9 105.7 -81.8 35.7 5.0 -17.1 7.4 36 40 A L E + 0 0 3 -2,-1.1 -28,-2.5 -28,-0.2 2,-0.3 -0.976 60.7 176.2-101.8 124.9 2.3 -15.1 5.5 37 41 A V E -A 7 0A 17 -2,-0.6 55,-0.6 -30,-0.2 2,-0.3 -0.838 37.1-144.0-132.4 160.8 2.5 -11.9 7.5 38 42 A D E -AE 6 91A 0 -32,-2.6 -32,-2.6 -2,-0.3 2,-0.5 -0.896 17.9-147.1-111.7 154.0 1.3 -8.3 8.0 39 43 A E E -AE 5 90A 60 51,-2.2 51,-3.2 -2,-0.3 2,-0.5 -0.989 12.2-162.1-121.4 125.0 3.6 -5.6 9.2 40 44 A V E -AE 4 89A 0 -36,-3.1 -36,-2.8 -2,-0.5 2,-0.5 -0.925 2.5-165.5-112.8 121.9 2.0 -2.9 11.3 41 45 A T E -AE 3 88A 34 47,-2.8 47,-2.4 -2,-0.5 2,-0.4 -0.940 6.4-172.2-113.9 125.9 3.7 0.5 11.8 42 46 A V E +AE 2 87A 0 -40,-2.9 -40,-2.3 -2,-0.5 2,-0.3 -0.951 7.0 172.2-121.9 135.0 2.5 2.8 14.5 43 47 A R E - E 0 86A 147 43,-2.0 43,-2.0 -2,-0.4 2,-0.1 -0.940 41.2 -91.6-131.6 159.4 3.6 6.4 15.1 44 48 A N E + E 0 85A 97 -2,-0.3 41,-0.3 41,-0.2 2,-0.3 -0.444 54.6 166.9 -66.3 150.2 2.4 9.2 17.4 45 49 A A - 0 0 36 39,-2.5 3,-0.1 -2,-0.1 39,-0.0 -0.912 48.5-106.8-151.6 174.5 -0.2 11.4 15.8 46 50 A D S S+ 0 0 151 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.796 102.7 9.9 -75.2 -32.8 -2.7 14.1 16.5 47 51 A V S S- 0 0 103 37,-0.1 -1,-0.2 -3,-0.0 2,-0.2 -0.959 92.6 -87.6-143.6 152.0 -5.7 11.8 16.0 48 52 A L + 0 0 21 -2,-0.3 2,-0.3 36,-0.1 38,-0.2 -0.443 54.6 166.1 -55.7 128.8 -6.2 8.0 15.5 49 53 A S E -f 86 0A 55 36,-1.7 38,-1.9 -2,-0.2 2,-0.4 -0.980 18.6-161.3-143.4 159.9 -5.9 7.1 11.8 50 54 A L E +f 87 0A 15 12,-0.4 2,-0.3 -2,-0.3 38,-0.2 -0.999 10.0 173.7-144.6 133.3 -5.6 3.8 10.0 51 55 A E E -f 88 0A 121 36,-1.9 38,-2.7 -2,-0.4 2,-0.4 -0.993 10.7-161.0-136.7 148.7 -4.4 2.9 6.4 52 56 A L E -f 89 0A 18 -2,-0.3 2,-0.3 36,-0.2 38,-0.2 -0.983 5.4-173.6-130.6 143.2 -3.8 -0.4 4.8 53 57 A V E +f 90 0A 49 36,-2.9 38,-3.3 -2,-0.4 2,-0.2 -0.952 39.0 67.2-131.3 150.1 -1.8 -1.3 1.7 54 58 A G S > S- 0 0 41 -2,-0.3 3,-2.0 36,-0.2 4,-0.4 -0.593 89.6 -30.7 127.5 174.4 -1.4 -4.6 -0.1 55 59 A E T 3 S+ 0 0 135 36,-0.5 40,-0.3 1,-0.3 -2,-0.1 -0.383 131.1 5.4 -66.1 131.6 -3.5 -7.0 -2.2 56 60 A G T > S+ 0 0 11 38,-0.1 3,-2.1 1,-0.1 -1,-0.3 0.251 95.2 117.1 84.4 -9.8 -7.2 -6.9 -1.1 57 61 A A G X + 0 0 5 -3,-2.0 3,-2.1 1,-0.3 -2,-0.1 0.838 64.0 66.1 -66.3 -33.4 -6.5 -4.0 1.4 58 62 A D G 3 S+ 0 0 152 -4,-0.4 -1,-0.3 1,-0.3 -3,-0.1 0.706 92.4 64.5 -56.3 -17.9 -8.8 -1.7 -0.5 59 63 A Q G < S+ 0 0 126 -3,-2.1 -1,-0.3 2,-0.1 -2,-0.2 0.505 88.7 91.9 -79.0 -7.3 -11.7 -4.0 0.6 60 64 A L S < S- 0 0 45 -3,-2.1 -8,-0.1 -4,-0.2 6,-0.1 -0.764 77.9-114.6-103.6 144.2 -11.2 -3.2 4.3 61 65 A P - 0 0 38 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.259 13.6-158.7 -65.1 150.4 -12.7 -0.6 6.6 62 66 A T + 0 0 77 6,-0.0 -12,-0.4 4,-0.0 2,-0.2 0.007 69.7 64.7-118.5 24.6 -10.4 2.1 8.0 63 67 A D S > S- 0 0 47 -14,-0.1 3,-2.6 0, 0.0 6,-0.3 -0.452 112.6 -52.1-126.6-156.6 -12.6 3.1 10.9 64 68 A E T 3 S+ 0 0 107 1,-0.3 6,-0.2 -2,-0.2 9,-0.0 0.610 122.8 72.3 -66.7 -11.2 -13.9 1.4 14.0 65 69 A R T 3 S+ 0 0 179 4,-0.1 2,-0.4 5,-0.0 -1,-0.3 0.733 83.1 87.6 -70.7 -16.6 -15.2 -1.6 12.1 66 70 A N S X> S- 0 0 11 -3,-2.6 4,-2.0 1,-0.1 3,-0.7 -0.650 77.6-143.0 -84.8 125.6 -11.5 -2.6 11.7 67 71 A L H 3> S+ 0 0 37 -2,-0.4 4,-2.3 1,-0.3 -1,-0.1 0.793 101.2 59.9 -58.9 -31.5 -10.3 -4.7 14.6 68 72 A A H 3> S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 -1,-0.3 0.850 105.7 48.2 -63.4 -39.0 -6.9 -2.9 14.5 69 73 A W H <> S+ 0 0 36 -3,-0.7 4,-2.2 -6,-0.3 -2,-0.2 0.927 111.2 49.9 -61.9 -44.6 -8.7 0.4 15.1 70 74 A Q H X S+ 0 0 67 -4,-2.0 4,-2.6 1,-0.2 -2,-0.2 0.864 108.0 55.4 -65.2 -34.6 -10.6 -1.2 18.0 71 75 A A H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 5,-0.3 0.903 106.5 48.9 -62.0 -44.1 -7.2 -2.5 19.4 72 76 A A H X S+ 0 0 0 -4,-1.8 4,-2.2 2,-0.2 5,-0.2 0.910 112.4 49.0 -65.1 -41.5 -5.8 1.0 19.4 73 77 A E H X S+ 0 0 77 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.927 114.8 44.8 -62.8 -40.9 -8.9 2.3 21.3 74 78 A L H X S+ 0 0 17 -4,-2.6 4,-1.7 2,-0.2 -2,-0.2 0.868 112.1 50.2 -72.8 -37.5 -8.7 -0.5 23.8 75 79 A M H X S+ 0 0 0 -4,-2.5 4,-0.9 2,-0.2 6,-0.2 0.934 114.7 44.8 -69.6 -45.3 -5.0 -0.3 24.5 76 80 A A H ><>S+ 0 0 0 -4,-2.2 5,-2.9 -5,-0.3 3,-1.2 0.943 112.1 50.4 -64.9 -46.3 -5.2 3.5 25.0 77 81 A E H ><5S+ 0 0 126 -4,-2.6 3,-1.6 1,-0.3 -1,-0.2 0.857 103.8 61.6 -59.7 -32.8 -8.3 3.3 27.2 78 82 A H H 3<5S+ 0 0 71 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.764 111.1 37.4 -63.8 -29.9 -6.5 0.6 29.3 79 83 A V T <<5S- 0 0 52 -3,-1.2 -1,-0.3 -4,-0.9 -2,-0.2 0.112 119.4-108.3-109.7 19.6 -3.7 3.1 30.2 80 84 A G T < 5S+ 0 0 75 -3,-1.6 2,-0.3 1,-0.2 -3,-0.2 0.693 79.4 126.6 68.4 22.7 -6.2 6.1 30.5 81 85 A R < - 0 0 109 -5,-2.9 -1,-0.2 -6,-0.2 -2,-0.2 -0.721 65.7-109.9-111.7 160.8 -4.8 7.7 27.3 82 86 A A - 0 0 50 -2,-0.3 2,-2.5 -3,-0.1 -9,-0.0 -0.647 35.9-116.0 -83.4 145.9 -6.3 8.9 24.0 83 87 A P + 0 0 30 0, 0.0 2,-2.2 0, 0.0 -1,-0.1 -0.312 49.3 164.6 -80.4 63.8 -5.4 6.7 21.1 84 88 A D + 0 0 67 -2,-2.5 -39,-2.5 -36,-0.1 2,-0.3 -0.453 31.0 114.7 -86.5 71.0 -3.4 9.4 19.3 85 89 A V E -E 44 0A 0 -2,-2.2 -36,-1.7 -41,-0.3 2,-0.4 -0.981 58.9-135.6-137.1 149.8 -1.6 7.2 16.9 86 90 A S E -Ef 43 49A 17 -43,-2.0 -43,-2.0 -2,-0.3 2,-0.4 -0.906 23.1-160.1-105.4 137.4 -1.4 6.6 13.1 87 91 A I E -Ef 42 50A 3 -38,-1.9 -36,-1.9 -2,-0.4 2,-0.4 -0.962 9.4-174.4-122.5 126.0 -1.4 3.0 12.0 88 92 A M E -Ef 41 51A 74 -47,-2.4 -47,-2.8 -2,-0.4 2,-0.6 -0.985 9.3-160.2-121.3 127.3 -0.1 1.8 8.6 89 93 A I E -Ef 40 52A 0 -38,-2.7 -36,-2.9 -2,-0.4 2,-1.0 -0.902 11.4-159.8-115.3 119.9 -0.6 -1.9 7.7 90 94 A D E -Ef 39 53A 84 -51,-3.2 -51,-2.2 -2,-0.6 2,-0.5 -0.890 28.8-155.1 -91.4 99.3 1.5 -3.6 5.0 91 95 A K E +E 38 0A 10 -38,-3.3 -36,-0.5 -2,-1.0 -53,-0.2 -0.745 40.5 146.7 -88.7 119.2 -0.9 -6.5 4.4 92 96 A S + 0 0 49 -55,-0.6 -54,-0.2 -2,-0.5 -1,-0.1 0.293 46.4 101.2-128.6 3.8 0.4 -9.8 3.0 93 97 A I S S- 0 0 1 -57,-0.1 4,-0.1 1,-0.1 -56,-0.0 -0.776 93.4-100.5 -83.4 121.6 -2.0 -12.2 4.8 94 98 A P > - 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