==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 20-NOV-07 3BF1 . COMPND 2 MOLECULE: TYPE III PANTOTHENATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; . AUTHOR K.YANG,C.HUERTA,E.STRAUSS,H.ZHANG . 1488 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 56564.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1061 71.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 136 9.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 201 13.5 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 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 13 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 6 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 95 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 123 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 442 29.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 21 1.4 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 0 0 2 10 12 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6 0 0 RESIDUES PER ALPHA HELIX . 0 18 0 6 0 1 5 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 . 7 0 0 0 0 17 1 6 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 6 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 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 M 0 0 226 0, 0.0 20,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-174.8 -27.3 24.1 28.3 2 -1 A D - 0 0 104 2,-0.0 20,-0.1 20,-0.0 2,-0.0 -0.725 360.0-162.7-118.6 78.5 -23.5 24.3 28.4 3 0 A P - 0 0 44 0, 0.0 2,-0.4 0, 0.0 54,-0.1 -0.293 20.3-114.0 -65.7 145.1 -22.4 20.6 29.0 4 1 A M E -a 57 0A 9 52,-0.9 54,-3.4 49,-0.1 55,-0.9 -0.652 29.8-164.3 -85.2 132.7 -18.9 19.9 30.2 5 2 A Y E -aB 59 20A 50 15,-2.5 15,-1.6 -2,-0.4 2,-0.5 -0.957 12.2-143.9-119.8 130.9 -16.5 18.1 27.9 6 3 A L E -aB 60 19A 0 53,-2.9 55,-2.9 -2,-0.4 2,-0.5 -0.843 17.5-164.8 -91.2 125.5 -13.2 16.4 28.9 7 4 A L E -aB 61 18A 0 11,-3.6 11,-3.1 -2,-0.5 2,-0.4 -0.954 3.9-167.2-116.0 127.2 -10.6 16.8 26.2 8 5 A V E -aB 62 17A 2 53,-3.1 55,-2.4 -2,-0.5 2,-0.5 -0.946 14.7-173.3-121.4 132.4 -7.5 14.6 26.3 9 6 A D E -aB 63 16A 26 7,-2.6 7,-2.6 -2,-0.4 2,-0.9 -0.888 14.5-162.4-122.3 97.5 -4.3 14.9 24.3 10 7 A V E +aB 64 15A 0 53,-2.9 55,-2.2 -2,-0.5 5,-0.2 -0.720 16.1 176.6 -84.8 106.1 -2.1 11.8 25.0 11 8 A G - 0 0 14 3,-2.1 55,-0.1 -2,-0.9 22,-0.0 -0.573 44.0 -97.9-103.8 173.0 1.5 12.5 24.0 12 9 A N S S+ 0 0 43 -2,-0.2 22,-0.1 1,-0.2 3,-0.1 0.793 119.1 12.3 -63.5 -32.4 4.6 10.3 24.4 13 10 A T S S+ 0 0 38 1,-0.3 20,-3.0 20,-0.1 21,-0.4 0.763 132.4 30.4-109.8 -40.8 5.8 12.0 27.6 14 11 A H E - C 0 32A 40 18,-0.3 -3,-2.1 19,-0.1 2,-0.5 -0.877 58.4-149.9-126.2 153.0 2.9 14.1 28.7 15 12 A S E -BC 10 31A 3 16,-3.2 16,-2.3 -2,-0.3 2,-0.4 -0.988 15.1-147.0-121.2 124.9 -0.9 13.9 28.5 16 13 A V E -BC 9 30A 8 -7,-2.6 -7,-2.6 -2,-0.5 2,-0.5 -0.781 11.0-166.9 -93.2 131.4 -3.0 17.1 28.5 17 14 A F E +BC 8 29A 4 12,-2.6 12,-2.4 -2,-0.4 2,-0.4 -0.979 13.0 174.2-120.7 120.6 -6.4 17.1 30.1 18 15 A S E -BC 7 28A 0 -11,-3.1 -11,-3.6 -2,-0.5 2,-0.4 -0.966 17.4-156.8-131.2 143.6 -8.8 20.0 29.5 19 16 A I E +BC 6 27A 7 8,-2.5 8,-2.2 -2,-0.4 2,-0.3 -0.929 17.3 169.6-116.3 143.8 -12.4 20.8 30.3 20 17 A T E -B 5 0A 4 -15,-1.6 -15,-2.5 -2,-0.4 6,-0.1 -0.980 28.9-168.3-148.0 158.1 -14.7 23.2 28.4 21 18 A E S S+ 0 0 90 4,-0.5 5,-0.1 -2,-0.3 -1,-0.1 0.320 97.1 24.4-124.4 -1.2 -18.4 24.2 28.4 22 19 A D S S- 0 0 64 3,-0.4 4,-0.1 -17,-0.1 -18,-0.1 0.425 96.8-118.4-140.5 -10.1 -18.3 26.2 25.1 23 20 A G S S+ 0 0 2 2,-0.3 3,-0.1 -18,-0.1 221,-0.1 0.714 102.2 75.4 71.0 23.6 -15.4 24.9 23.1 24 21 A K S S+ 0 0 165 1,-0.4 2,-0.4 0, 0.0 216,-0.1 0.589 89.1 44.8-134.3 -36.9 -13.8 28.3 23.2 25 22 A T S S- 0 0 97 2,-0.0 -4,-0.5 0, 0.0 2,-0.4 -0.981 72.6-165.7-119.7 127.7 -12.4 28.8 26.8 26 23 A F - 0 0 31 -2,-0.4 2,-0.5 -6,-0.1 -6,-0.2 -0.914 20.8-155.1-121.6 135.0 -10.5 25.9 28.3 27 24 A R E -C 19 0A 142 -8,-2.2 -8,-2.5 -2,-0.4 2,-0.3 -0.936 33.6-168.9 -95.4 129.2 -9.2 24.9 31.8 28 25 A R E +C 18 0A 82 -2,-0.5 2,-0.3 -10,-0.2 -10,-0.2 -0.917 21.5 179.9-129.7 151.1 -6.2 22.6 31.4 29 26 A W E -C 17 0A 18 -12,-2.4 -12,-2.6 -2,-0.3 2,-0.4 -0.913 15.1-145.3-135.0 163.7 -3.9 20.3 33.4 30 27 A R E +C 16 0A 63 -2,-0.3 1256,-0.4 -14,-0.2 1255,-0.4 -0.999 16.6 173.8-137.8 135.6 -0.9 18.2 32.4 31 28 A L E -C 15 0A 1 -16,-2.3 -16,-3.2 -2,-0.4 1251,-0.1 -0.955 41.3 -94.8-134.2 152.8 0.3 14.8 33.7 32 29 A S E -C 14 0A 18 -2,-0.3 -18,-0.3 -18,-0.2 1250,-0.1 -0.363 34.6-126.0 -61.6 149.1 3.1 12.5 32.7 33 30 A T - 0 0 6 -20,-3.0 4,-0.2 1248,-0.1 -19,-0.1 0.943 38.6-161.3 -68.6 -46.7 1.8 9.8 30.3 34 31 A G > - 0 0 32 -21,-0.4 3,-1.4 -22,-0.1 -21,-0.1 0.941 17.9-133.7 68.8 97.4 3.1 6.9 32.5 35 32 A V T 3 S+ 0 0 102 1,-0.2 -1,-0.1 744,-0.0 -2,-0.0 0.848 100.1 32.1 -44.3 -56.3 3.6 3.5 30.9 36 33 A F T 3 S+ 0 0 98 2,-0.0 -1,-0.2 724,-0.0 -2,-0.1 0.220 86.6 137.9 -97.7 16.3 1.9 1.2 33.6 37 34 A Q < - 0 0 14 -3,-1.4 2,-0.2 -4,-0.2 741,-0.1 -0.295 38.8-149.0 -66.6 143.5 -0.7 3.7 34.8 38 35 A T > - 0 0 1 739,-0.1 4,-2.6 1,-0.1 5,-0.2 -0.621 28.3-105.0-107.5 170.2 -4.3 2.4 35.5 39 36 A E H > S+ 0 0 23 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.847 123.5 49.5 -61.8 -36.8 -7.7 4.0 35.2 40 37 A D H > S+ 0 0 2 737,-0.4 4,-2.4 2,-0.2 -1,-0.2 0.853 109.6 51.4 -68.8 -38.6 -7.9 4.3 39.0 41 38 A E H > S+ 0 0 13 736,-0.4 4,-2.3 2,-0.2 -2,-0.2 0.951 111.5 47.4 -60.2 -51.2 -4.4 5.9 39.1 42 39 A L H X S+ 0 0 1 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.895 112.7 48.2 -58.1 -46.0 -5.6 8.4 36.4 43 40 A F H X S+ 0 0 28 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.921 111.2 52.1 -58.8 -44.5 -8.8 9.2 38.3 44 41 A S H < S+ 0 0 4 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.870 110.7 47.0 -60.9 -39.6 -6.8 9.6 41.5 45 42 A H H < S+ 0 0 7 -4,-2.3 4,-0.3 1,-0.2 -1,-0.2 0.875 116.6 43.7 -68.6 -39.3 -4.4 12.1 39.8 46 43 A L H >X>S+ 0 0 0 -4,-2.1 4,-2.8 -5,-0.2 3,-0.8 0.722 94.0 83.0 -79.3 -25.1 -7.3 14.1 38.3 47 44 A H H 3X5S+ 0 0 76 -4,-2.1 4,-1.6 1,-0.3 7,-0.2 0.886 96.6 36.4 -50.3 -56.2 -9.5 14.1 41.4 48 45 A P H 345S+ 0 0 25 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.616 119.7 52.8 -77.7 -8.2 -7.9 17.1 43.3 49 46 A L H <45S+ 0 0 12 -3,-0.8 -2,-0.2 -4,-0.3 -3,-0.1 0.918 117.3 30.9 -86.9 -54.6 -7.3 19.0 40.0 50 47 A L H ><5S+ 0 0 5 -4,-2.8 3,-1.4 1,-0.2 -3,-0.2 0.823 87.2 173.3 -75.3 -32.4 -10.8 18.9 38.4 51 48 A G G ><< - 0 0 34 -4,-1.6 3,-1.5 -5,-0.5 4,-0.3 -0.387 68.6 -3.5 63.3-133.2 -12.6 19.0 41.8 52 49 A D G > S+ 0 0 109 1,-0.3 3,-1.2 2,-0.2 4,-0.4 0.788 124.8 73.6 -59.8 -32.9 -16.4 19.4 41.5 53 50 A A G X> S+ 0 0 7 -3,-1.4 3,-1.3 1,-0.2 4,-0.5 0.742 78.7 79.8 -53.6 -25.2 -16.0 19.7 37.7 54 51 A M G X4 S+ 0 0 16 -3,-1.5 3,-1.0 1,-0.3 -1,-0.2 0.878 92.8 44.7 -52.3 -47.1 -15.3 16.0 37.6 55 52 A R G <4 S+ 0 0 185 -3,-1.2 -1,-0.3 -4,-0.3 -2,-0.2 0.492 101.6 68.0 -82.6 -4.1 -19.0 14.9 37.9 56 53 A E G <4 S+ 0 0 92 -3,-1.3 -52,-0.9 -4,-0.4 -1,-0.2 0.591 71.0 119.6 -84.4 -13.1 -20.2 17.5 35.3 57 54 A I E << +a 4 0A 8 -3,-1.0 -52,-0.2 -4,-0.5 3,-0.1 -0.356 27.9 165.5 -65.1 122.3 -18.4 15.7 32.4 58 55 A K E + 0 0 146 -54,-3.4 2,-0.3 1,-0.3 -53,-0.2 0.503 63.7 30.0-113.4 -11.0 -20.8 14.5 29.7 59 56 A G E -a 5 0A 7 -55,-0.9 -53,-2.9 24,-0.1 2,-0.5 -0.987 59.8-153.6-153.1 141.5 -18.4 13.7 26.9 60 57 A I E -a 6 0A 2 24,-0.4 26,-3.1 -2,-0.3 2,-0.4 -0.966 12.5-175.1-122.9 118.7 -14.8 12.5 26.5 61 58 A G E -ad 7 86A 0 -55,-2.9 -53,-3.1 -2,-0.5 2,-0.4 -0.941 7.9-171.0-115.9 133.7 -12.7 13.3 23.4 62 59 A V E -ad 8 87A 0 24,-3.1 26,-3.4 -2,-0.4 2,-0.4 -0.984 22.4-175.3-134.0 127.5 -9.2 11.9 22.9 63 60 A A E +a 9 0A 0 -55,-2.4 -53,-2.9 -2,-0.4 2,-0.4 -0.972 27.1 177.9-104.5 133.6 -6.2 12.4 20.5 64 61 A S E +a 10 0A 13 -2,-0.4 43,-0.5 24,-0.4 -53,-0.2 -0.995 33.4 179.2-143.1 132.4 -3.5 9.8 21.3 65 62 A V S S+ 0 0 11 -55,-2.2 349,-0.4 -2,-0.4 348,-0.4 0.131 77.6 74.6-112.4 16.6 -0.1 9.0 19.8 66 63 A V > - 0 0 14 -56,-0.2 3,-1.5 1,-0.1 4,-0.4 -0.811 60.9-171.7-127.6 87.0 0.5 6.2 22.3 67 64 A P G > S+ 0 0 54 0, 0.0 3,-1.7 0, 0.0 4,-0.5 0.813 82.8 60.4 -48.5 -40.5 -1.7 3.1 21.4 68 65 A T G 3 S+ 0 0 49 1,-0.3 3,-0.4 2,-0.2 4,-0.4 0.811 100.8 57.7 -58.0 -28.5 -0.8 1.2 24.7 69 66 A Q G <> S+ 0 0 3 -3,-1.5 4,-1.7 1,-0.2 3,-0.3 0.612 87.1 81.2 -77.1 -12.8 -2.4 4.1 26.6 70 67 A N H <> S+ 0 0 44 -3,-1.7 4,-2.5 -4,-0.4 -1,-0.2 0.859 85.5 52.4 -68.9 -40.1 -5.7 3.7 24.9 71 68 A T H > S+ 0 0 53 -4,-0.5 4,-2.0 -3,-0.4 -1,-0.2 0.802 108.6 54.7 -65.4 -27.4 -7.3 0.9 26.9 72 69 A V H > S+ 0 0 16 -4,-0.4 4,-2.2 -3,-0.3 -2,-0.2 0.930 110.3 43.7 -69.7 -48.4 -6.5 2.9 30.0 73 70 A I H X S+ 0 0 2 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.888 113.2 53.7 -60.5 -41.8 -8.4 6.0 28.7 74 71 A E H X S+ 0 0 64 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.910 111.3 44.3 -59.2 -45.3 -11.2 3.7 27.6 75 72 A R H X S+ 0 0 114 -4,-2.0 4,-3.0 2,-0.2 5,-0.3 0.848 111.0 53.6 -71.9 -36.8 -11.5 2.1 31.0 76 73 A F H X S+ 0 0 4 -4,-2.2 4,-2.3 2,-0.2 5,-0.4 0.924 112.0 45.8 -58.2 -49.8 -11.3 5.4 32.8 77 74 A S H X>S+ 0 0 0 -4,-2.4 4,-1.8 2,-0.2 6,-1.3 0.919 118.6 40.7 -61.5 -49.4 -14.2 6.8 30.7 78 75 A Q H X5S+ 0 0 87 -4,-2.2 4,-1.1 4,-0.3 -2,-0.2 0.926 118.6 45.4 -67.8 -47.2 -16.4 3.7 31.1 79 76 A K H <5S+ 0 0 84 -4,-3.0 -2,-0.2 -5,-0.2 -3,-0.2 0.934 126.8 26.4 -62.5 -48.2 -15.6 3.1 34.8 80 77 A Y H <5S+ 0 0 54 -4,-2.3 -3,-0.2 -5,-0.3 -2,-0.2 0.693 138.9 20.4 -95.7 -18.4 -16.0 6.7 35.9 81 78 A F H <5S- 0 0 30 -4,-1.8 -3,-0.2 -5,-0.4 -2,-0.2 0.469 87.9-129.6-129.6 -6.6 -18.4 8.2 33.4 82 79 A H S < - 0 0 68 328,-0.6 3,-1.9 1,-0.1 4,-0.3 -0.758 62.9-179.1-134.8 90.5 -1.8 6.8 4.2 102 99 A P G > S+ 0 0 39 0, 0.0 3,-1.0 0, 0.0 -12,-0.3 0.736 81.3 64.6 -59.5 -27.6 -4.0 9.2 6.2 103 100 A S G 3 S+ 0 0 92 1,-0.2 4,-0.1 -14,-0.1 -13,-0.0 0.656 97.1 59.5 -71.8 -13.0 -4.7 6.6 8.9 104 101 A E G < S+ 0 0 96 -3,-1.9 -1,-0.2 2,-0.1 2,-0.2 0.597 79.1 104.8 -90.5 -14.4 -0.9 6.8 9.8 105 102 A V S < S- 0 0 19 -3,-1.0 -15,-0.3 -4,-0.3 5,-0.1 -0.496 85.0 -95.8 -73.2 138.0 -0.8 10.5 10.6 106 103 A G >> - 0 0 12 -2,-0.2 4,-2.3 1,-0.1 3,-0.5 -0.212 23.2-129.5 -55.6 138.5 -0.6 11.3 14.3 107 104 A A H 3> S+ 0 0 12 -43,-0.5 4,-2.6 1,-0.2 5,-0.1 0.826 109.4 58.5 -59.1 -34.7 -3.9 12.0 16.0 108 105 A D H 3> S+ 0 0 37 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.879 108.0 45.8 -61.9 -39.7 -2.3 15.2 17.5 109 106 A R H <> S+ 0 0 11 -3,-0.5 4,-2.5 2,-0.2 5,-0.2 0.928 110.2 53.1 -69.1 -46.7 -1.6 16.4 13.9 110 107 A V H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.932 111.8 46.8 -50.0 -50.4 -5.1 15.5 12.8 111 108 A A H X S+ 0 0 0 -4,-2.6 4,-2.9 1,-0.2 -2,-0.2 0.909 110.2 52.7 -59.1 -47.8 -6.5 17.5 15.7 112 109 A N H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.881 111.6 45.9 -54.9 -45.4 -4.2 20.5 14.9 113 110 A V H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.916 112.3 49.8 -66.6 -46.6 -5.3 20.6 11.2 114 111 A V H X S+ 0 0 8 -4,-2.4 4,-2.1 -5,-0.2 5,-0.2 0.930 112.5 48.2 -57.6 -48.7 -9.0 20.3 12.1 115 112 A A H X S+ 0 0 0 -4,-2.9 4,-2.2 1,-0.2 5,-0.4 0.916 112.2 50.5 -56.1 -45.8 -8.6 23.1 14.7 116 113 A F H X>S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 5,-2.1 0.923 112.0 45.0 -59.4 -48.6 -6.7 25.2 12.0 117 114 A V H <5S+ 0 0 26 -4,-2.7 -1,-0.2 3,-0.2 -2,-0.2 0.825 116.9 45.5 -69.2 -33.2 -9.4 24.8 9.3 118 115 A K H <5S+ 0 0 108 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.844 130.4 20.1 -74.4 -36.0 -12.3 25.5 11.7 119 116 A E H <5S+ 0 0 68 -4,-2.2 -3,-0.2 -5,-0.2 -2,-0.2 0.819 133.1 25.1-106.5 -39.0 -10.7 28.5 13.3 120 117 A Y T <5S- 0 0 84 -4,-2.7 2,-0.3 -5,-0.4 -3,-0.2 0.708 104.0 -98.8-111.6 -26.1 -7.9 30.0 11.2 121 118 A G < - 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