==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 16-DEC-03 1RWL . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE PKND; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR M.C.GOOD,A.E.GREENSTEIN,T.A.YOUNG,H.L.NG,T.ALBER,TB . 254 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11307.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 150 59.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 96 37.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 2.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 7 2.8 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 . 1 0.4 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 . 30 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 3 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.6 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 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 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 4 2 3 9 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 11 A G 0 0 111 0, 0.0 247,-0.2 0, 0.0 216,-0.1 0.000 360.0 360.0 360.0 -21.3 -7.2 -3.6 18.6 2 12 A Q - 0 0 38 214,-0.3 2,-0.3 245,-0.1 245,-0.2 -0.236 360.0-152.1 -63.8 155.6 -5.0 -2.6 21.6 3 13 A T E -A 246 0A 72 243,-2.0 243,-3.0 0, 0.0 2,-0.5 -0.934 13.9-124.9-127.0 152.3 -4.8 -4.6 24.8 4 14 A V E -A 245 0A 74 -2,-0.3 241,-0.2 241,-0.2 239,-0.0 -0.839 30.7-122.5 -95.2 126.7 -4.1 -3.7 28.4 5 15 A L - 0 0 16 239,-2.6 2,-1.4 -2,-0.5 239,-0.4 -0.497 23.9-123.6 -65.3 135.9 -1.2 -5.6 30.0 6 16 A P + 0 0 88 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 -0.601 31.7 179.3 -90.7 77.2 -2.3 -7.4 33.1 7 17 A F + 0 0 35 -2,-1.4 2,-0.2 237,-0.1 3,-0.2 -0.694 20.7 176.7 -70.7 117.5 -0.1 -6.2 35.9 8 18 A T + 0 0 86 -2,-0.6 37,-0.0 1,-0.2 0, 0.0 -0.742 43.6 36.5-117.6 171.2 -1.4 -8.2 38.9 9 19 A G S S+ 0 0 81 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.850 76.4 147.4 61.8 43.1 -0.6 -8.6 42.5 10 20 A I - 0 0 49 -3,-0.2 -1,-0.2 1,-0.1 4,-0.1 -0.918 40.6-163.2-125.0 135.5 0.5 -5.1 43.1 11 21 A D S S+ 0 0 134 -2,-0.4 2,-0.3 2,-0.1 -1,-0.1 0.303 75.0 51.6-100.9 3.5 0.0 -3.0 46.3 12 22 A F S S- 0 0 33 0, 0.0 2,-0.2 0, 0.0 -2,-0.0 -0.918 97.2 -88.0-137.8 153.9 0.6 0.4 44.7 13 23 A R - 0 0 179 -2,-0.3 -2,-0.1 1,-0.1 229,-0.1 -0.523 40.6-127.4 -61.3 136.9 -0.8 2.3 41.8 14 24 A L - 0 0 10 228,-0.3 18,-0.2 -2,-0.2 3,-0.2 0.873 31.7-177.2 -57.7 -42.0 1.3 1.4 38.8 15 25 A S - 0 0 8 16,-0.2 17,-2.3 224,-0.2 2,-0.3 0.841 17.4-154.9 44.4 52.0 2.0 5.0 37.9 16 26 A P E +D 31 0B 0 0, 0.0 208,-0.3 0, 0.0 15,-0.2 -0.347 32.0 161.4 -71.0 111.6 4.0 4.0 34.7 17 27 A S E + 0 0 2 13,-2.2 2,-0.3 -2,-0.3 14,-0.1 0.571 68.9 20.5 -95.2 -16.7 6.5 6.7 33.8 18 28 A G E -D 30 0B 2 12,-0.7 12,-1.3 40,-0.1 2,-0.3 -0.978 61.0-163.1-153.5 156.3 8.7 4.4 31.6 19 29 A V E +D 29 0B 8 -2,-0.3 2,-0.3 40,-0.3 207,-0.3 -0.997 9.8 170.9-152.7 132.8 8.5 1.1 29.6 20 30 A A E -D 28 0B 8 8,-2.1 8,-2.9 -2,-0.3 2,-0.4 -0.960 15.6-153.5-138.6 157.7 11.0 -1.4 28.2 21 31 A V E -D 27 0B 21 -2,-0.3 6,-0.2 6,-0.2 40,-0.2 -0.999 11.2-152.6-138.9 125.2 10.8 -4.9 26.6 22 32 A D > - 0 0 25 4,-2.1 3,-1.1 -2,-0.4 41,-0.1 -0.223 39.1 -87.2 -88.6-174.3 13.6 -7.4 26.6 23 33 A S T 3 S+ 0 0 102 1,-0.3 207,-0.1 39,-0.2 40,-0.1 0.888 126.4 52.9 -64.5 -40.6 14.2 -10.2 24.1 24 34 A A T 3 S- 0 0 82 1,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.524 120.9-107.3 -72.2 -4.9 12.0 -12.8 25.9 25 35 A G < + 0 0 29 -3,-1.1 2,-0.3 1,-0.3 -2,-0.1 0.564 65.5 155.0 84.1 10.4 9.1 -10.2 25.9 26 36 A N - 0 0 29 14,-0.0 -4,-2.1 1,-0.0 2,-0.5 -0.554 35.4-142.2 -59.2 130.3 9.3 -9.5 29.6 27 37 A V E -DE 21 41B 4 14,-2.5 14,-2.9 -2,-0.3 2,-0.4 -0.865 14.8-164.0-104.7 131.7 7.9 -6.0 30.1 28 38 A Y E -DE 20 40B 8 -8,-2.9 -8,-2.1 -2,-0.5 2,-0.4 -0.943 6.1-175.5-114.9 139.0 9.4 -3.6 32.6 29 39 A V E -DE 19 39B 0 10,-2.9 10,-2.7 -2,-0.4 2,-0.5 -0.980 23.7-133.7-132.4 140.4 7.9 -0.4 34.0 30 40 A T E -DE 18 38B 0 -12,-1.3 -13,-2.2 -2,-0.4 -12,-0.7 -0.816 21.6-149.4 -85.5 128.8 9.1 2.3 36.3 31 41 A S E -DE 16 37B 2 6,-3.5 6,-1.6 -2,-0.5 -16,-0.2 -0.911 16.4-143.7-106.2 111.6 6.4 3.0 38.9 32 42 A E + 0 0 31 -17,-2.3 2,-0.2 -2,-0.7 3,-0.2 -0.049 48.0 91.1 -70.9 174.7 6.7 6.6 39.8 33 43 A G S S- 0 0 23 1,-0.2 22,-2.5 3,-0.1 3,-0.3 -0.511 89.7 -66.4 119.7 160.6 6.1 7.9 43.3 34 44 A M S S+ 0 0 121 1,-0.3 2,-1.0 20,-0.2 -1,-0.2 0.918 132.5 45.5 -51.1 -47.3 8.0 8.6 46.5 35 45 A Y S S- 0 0 167 -3,-0.2 -1,-0.3 19,-0.1 19,-0.2 -0.770 93.7-159.2 -97.7 86.8 8.7 4.8 46.8 36 46 A G B -G 53 0C 13 17,-2.2 17,-0.5 -2,-1.0 2,-0.3 -0.288 12.2-176.4 -72.0 150.0 9.7 4.1 43.3 37 47 A R E -E 31 0B 72 -6,-1.6 -6,-3.5 -23,-0.1 2,-0.6 -0.976 25.7-140.0-140.9 150.0 9.6 0.6 41.9 38 48 A V E -E 30 0B 0 10,-0.5 10,-2.0 -2,-0.3 2,-0.4 -0.990 27.1-161.2-110.3 126.4 10.5 -1.2 38.7 39 49 A V E -EF 29 47B 0 -10,-2.7 -10,-2.9 -2,-0.6 2,-0.5 -0.894 3.9-158.9-110.2 137.0 7.9 -3.7 37.9 40 50 A K E -EF 28 46B 59 6,-2.6 6,-2.1 -2,-0.4 2,-0.5 -0.960 2.8-162.1-122.7 116.3 8.5 -6.7 35.6 41 51 A L E EF 27 45B 22 -14,-2.9 -14,-2.5 -2,-0.5 4,-0.2 -0.903 360.0 360.0 -93.3 129.0 5.6 -8.5 33.8 42 52 A A 0 0 83 2,-3.0 -1,-0.1 -2,-0.5 3,-0.1 0.830 360.0 360.0 -81.0 360.0 6.8 -12.0 32.6 43 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 44 57 A G 0 0 78 0, 0.0 -2,-3.0 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 173.1 3.3 -13.1 36.5 45 58 A T E +F 41 0B 29 -4,-0.2 2,-0.3 -3,-0.1 -4,-0.2 -0.941 360.0 164.5-118.6 139.8 4.4 -9.8 38.0 46 59 A T E -F 40 0B 86 -6,-2.1 -6,-2.6 -2,-0.4 2,-0.5 -0.896 32.1-117.9-141.0 175.1 7.3 -9.1 40.3 47 60 A V E -F 39 0B 71 -2,-0.3 -8,-0.2 -8,-0.2 -2,-0.0 -0.972 26.8-127.1-122.2 125.8 9.3 -6.2 41.6 48 61 A L - 0 0 26 -10,-2.0 2,-2.2 -2,-0.5 -10,-0.5 -0.356 29.4-109.7 -71.4 141.7 13.1 -5.8 40.8 49 62 A P + 0 0 66 0, 0.0 37,-0.3 0, 0.0 2,-0.3 -0.219 61.7 145.9 -76.1 57.6 15.3 -5.3 43.8 50 63 A F - 0 0 24 -2,-2.2 2,-0.4 -12,-0.2 3,-0.2 -0.636 38.8-143.6 -78.4 147.1 16.2 -1.7 43.2 51 64 A N + 0 0 127 -2,-0.3 -14,-0.0 1,-0.2 -3,-0.0 -0.948 65.5 1.3-117.3 131.4 16.6 0.1 46.5 52 65 A G S S+ 0 0 48 -2,-0.4 2,-0.3 1,-0.2 -1,-0.2 0.776 70.2 172.5 75.2 30.8 15.7 3.7 47.2 53 66 A L B -G 36 0C 6 -17,-0.5 -17,-2.2 -3,-0.2 2,-0.5 -0.596 14.7-161.3 -75.6 136.3 14.2 4.8 43.9 54 67 A Y - 0 0 93 -2,-0.3 18,-2.6 -19,-0.2 -20,-0.2 -0.953 68.9 -29.5-122.4 103.7 12.7 8.3 44.2 55 68 A Q S S- 0 0 52 -22,-2.5 -23,-0.2 -2,-0.5 -1,-0.1 0.942 78.9-150.9 53.9 55.8 10.2 9.2 41.4 56 69 A P - 0 0 0 0, 0.0 15,-0.3 0, 0.0 -39,-0.2 -0.327 17.2-176.7 -64.9 139.3 12.0 7.0 38.7 57 70 A Q + 0 0 9 13,-1.8 2,-0.3 1,-0.3 14,-0.1 0.628 52.4 15.2-114.5 -21.2 11.4 8.5 35.3 58 71 A G E -H 70 0D 3 12,-0.7 12,-2.1 40,-0.1 2,-0.3 -0.986 55.2-172.9-160.5 145.9 12.8 6.3 32.5 59 72 A L E -H 69 0D 13 -2,-0.3 2,-0.3 10,-0.2 -40,-0.3 -0.990 5.5-175.4-145.4 161.7 14.2 2.8 31.9 60 73 A A E -H 68 0D 12 8,-1.6 8,-2.7 -2,-0.3 2,-0.4 -0.978 13.0-149.7-150.2 151.1 15.9 0.7 29.4 61 74 A V E -H 67 0D 24 -2,-0.3 6,-0.2 6,-0.2 -40,-0.2 -0.991 17.5-150.9-123.9 133.9 16.8 -3.0 29.3 62 75 A D > - 0 0 32 4,-2.0 3,-1.9 -2,-0.4 -39,-0.2 -0.346 36.8 -88.8 -98.4 178.3 19.9 -4.2 27.3 63 76 A G T 3 S+ 0 0 72 1,-0.3 -40,-0.1 2,-0.1 41,-0.0 0.768 126.3 53.6 -63.0 -26.4 20.6 -7.4 25.5 64 77 A A T 3 S- 0 0 79 2,-0.1 17,-0.4 -42,-0.0 -1,-0.3 0.415 120.9-106.3 -80.6 -4.1 22.1 -9.0 28.7 65 78 A G < + 0 0 16 -3,-1.9 2,-0.3 1,-0.3 17,-0.2 0.580 67.5 151.6 84.5 12.3 19.0 -8.2 30.7 66 79 A T - 0 0 22 14,-0.1 -4,-2.0 15,-0.1 2,-0.4 -0.583 35.8-145.4 -72.7 131.1 20.5 -5.3 32.7 67 80 A V E -HI 61 79D 3 12,-2.2 12,-2.7 -2,-0.3 2,-0.5 -0.888 11.0-163.5-103.1 130.2 17.9 -2.7 33.6 68 81 A Y E -HI 60 78D 21 -8,-2.7 -8,-1.6 -2,-0.4 2,-0.4 -0.968 10.7-174.4-116.4 128.4 18.9 0.9 33.7 69 82 A V E -HI 59 77D 0 8,-2.9 8,-2.6 -2,-0.5 2,-0.3 -0.981 16.0-151.3-129.1 139.0 16.7 3.5 35.6 70 83 A T E +HI 58 76D 0 -12,-2.1 -13,-1.8 -2,-0.4 -12,-0.7 -0.768 23.5 172.6 -95.4 151.1 16.7 7.3 36.0 71 84 A D E >> - I 0 75D 0 4,-1.7 3,-1.6 -2,-0.3 4,-0.9 -0.929 47.0 -96.5-149.8 172.9 15.2 8.9 39.2 72 85 A F T 34 S+ 0 0 42 -18,-2.6 -17,-0.1 1,-0.3 24,-0.1 0.192 109.0 80.2 -85.2 16.7 14.9 12.3 40.9 73 86 A N T 34 S- 0 0 83 -19,-0.2 -1,-0.3 2,-0.2 3,-0.1 0.304 115.6-115.3 -81.3 1.6 17.9 11.6 43.2 74 87 A N T <4 S+ 0 0 64 -3,-1.6 20,-0.4 1,-0.3 2,-0.3 0.931 77.1 103.3 69.2 49.7 19.4 12.8 39.8 75 88 A R E < -I 71 0D 48 -4,-0.9 -4,-1.7 22,-0.1 2,-0.4 -0.893 67.4-120.8-148.9 173.1 21.2 9.5 39.0 76 89 A V E -I 70 0D 0 13,-0.4 13,-1.9 -2,-0.3 2,-0.4 -0.993 27.5-167.8-119.2 123.3 21.1 6.4 36.8 77 90 A V E -IJ 69 88D 0 -8,-2.6 -8,-2.9 -2,-0.4 2,-0.4 -0.897 3.8-159.1-109.8 144.8 21.0 3.1 38.7 78 91 A T E -IJ 68 87D 12 9,-2.6 9,-1.9 -2,-0.4 2,-0.4 -0.962 8.0-163.2-123.4 147.2 21.5 -0.3 37.0 79 92 A L E -I 67 0D 6 -12,-2.7 -12,-2.2 -2,-0.4 7,-0.1 -0.958 16.2-141.1-127.2 118.9 20.6 -3.8 37.9 80 93 A A > - 0 0 48 -2,-0.4 3,-2.5 5,-0.4 -14,-0.1 -0.377 49.4 -73.5 -71.4 151.7 22.2 -6.9 36.2 81 94 A A T 3 S- 0 0 69 -17,-0.4 -1,-0.2 1,-0.3 -15,-0.1 -0.224 116.1 -3.9 -57.8 123.1 19.9 -9.7 35.5 82 95 A G T 3 S+ 0 0 90 1,-0.3 -1,-0.3 -17,-0.2 2,-0.2 0.520 101.2 131.0 73.2 6.4 19.1 -11.6 38.7 83 96 A S < - 0 0 38 -3,-2.5 -1,-0.3 1,-0.1 3,-0.1 -0.497 46.3-161.7 -81.1 157.3 21.4 -9.4 40.8 84 97 A N S S+ 0 0 106 -2,-0.2 2,-0.5 -3,-0.1 -1,-0.1 0.138 71.3 84.6-118.1 14.7 20.1 -7.9 44.0 85 98 A N - 0 0 122 -5,-0.1 -5,-0.4 -35,-0.0 -35,-0.1 -0.915 65.0-159.7-122.0 102.6 23.0 -5.3 44.1 86 99 A Q - 0 0 44 -2,-0.5 2,-0.4 -37,-0.3 -7,-0.2 -0.351 4.1-148.7 -70.4 154.9 22.4 -2.2 42.1 87 100 A T E -J 78 0D 86 -9,-1.9 -9,-2.6 -2,-0.1 2,-0.6 -0.987 9.4-134.5-126.4 145.3 25.2 0.1 41.0 88 101 A V E -J 77 0D 81 -2,-0.4 -11,-0.2 -11,-0.2 -13,-0.0 -0.854 23.7-134.3 -97.2 117.4 25.1 3.9 40.5 89 102 A L - 0 0 38 -13,-1.9 2,-2.0 -2,-0.6 -13,-0.4 -0.447 26.4-106.8 -67.7 147.1 26.7 5.0 37.2 90 103 A P + 0 0 58 0, 0.0 38,-0.3 0, 0.0 2,-0.2 -0.263 60.0 151.5 -78.5 58.4 29.1 8.0 37.4 91 104 A F - 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