==== 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 3BF3 . COMPND 2 MOLECULE: TYPE III PANTOTHENATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; . AUTHOR K.YANG,C.HUERTA,E.STRAUSS,H.ZHANG . 1482 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 56859.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1051 70.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 134 9.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 198 13.4 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 10 0.7 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 . 93 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 117 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 441 29.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 1.3 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 4 8 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 2 4 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 . 6 0 0 0 0 18 0 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 0 219 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -17.2 -74.2 6.9 32.2 2 -1 A D - 0 0 114 2,-0.0 20,-0.1 20,-0.0 0, 0.0 -0.585 360.0-168.4-127.5 69.2 -70.4 6.8 32.5 3 0 A P - 0 0 52 0, 0.0 2,-0.4 0, 0.0 54,-0.1 -0.260 21.7-115.4 -64.6 148.4 -69.2 5.3 29.2 4 1 A M E -a 57 0A 7 52,-0.9 54,-3.3 49,-0.1 55,-0.8 -0.671 27.7-164.5 -86.3 135.5 -65.6 4.2 28.8 5 2 A Y E -aB 59 20A 53 15,-2.9 15,-1.8 -2,-0.4 2,-0.5 -0.922 11.5-143.1-119.2 142.1 -63.3 5.9 26.4 6 3 A L E -aB 60 19A 0 53,-2.5 55,-2.7 -2,-0.4 2,-0.4 -0.910 15.8-164.4-104.1 127.3 -59.9 4.6 25.1 7 4 A L E -aB 61 18A 0 11,-3.2 11,-2.6 -2,-0.5 2,-0.4 -0.944 4.1-166.1-114.7 134.1 -57.3 7.3 24.6 8 5 A V E -aB 62 17A 1 53,-2.6 55,-2.8 -2,-0.4 2,-0.5 -0.972 14.0-171.7-126.0 132.8 -54.2 6.6 22.5 9 6 A D E -aB 63 16A 26 7,-2.3 7,-2.5 -2,-0.4 2,-0.9 -0.938 15.0-159.6-120.7 101.6 -50.9 8.5 22.3 10 7 A V E +aB 64 15A 0 53,-2.9 55,-2.5 -2,-0.5 5,-0.2 -0.763 17.7 179.9 -88.0 106.0 -48.8 7.0 19.5 11 8 A G - 0 0 13 3,-1.8 55,-0.0 -2,-0.9 401,-0.0 -0.559 41.5-103.6-101.2 170.0 -45.2 8.1 20.0 12 9 A N S S+ 0 0 45 -2,-0.2 22,-0.1 1,-0.1 3,-0.1 0.820 118.2 15.9 -63.6 -32.2 -42.1 7.3 18.0 13 10 A T S S+ 0 0 25 1,-0.3 20,-2.5 20,-0.1 21,-0.4 0.778 133.4 20.9-107.4 -47.1 -40.8 4.7 20.5 14 11 A H E - C 0 32A 41 18,-0.3 -3,-1.8 19,-0.1 2,-0.4 -0.900 59.3-144.6-127.0 157.1 -43.9 3.9 22.7 15 12 A S E -BC 10 31A 0 16,-3.0 16,-2.6 -2,-0.3 2,-0.4 -0.968 15.7-146.2-118.7 135.4 -47.6 4.2 22.5 16 13 A V E -BC 9 30A 7 -7,-2.5 -7,-2.3 -2,-0.4 2,-0.4 -0.861 10.9-167.8-102.9 132.0 -49.7 5.0 25.6 17 14 A F E +BC 8 29A 2 12,-2.5 12,-2.8 -2,-0.4 2,-0.4 -0.992 13.1 173.9-120.4 128.0 -53.2 3.4 26.0 18 15 A S E -BC 7 28A 0 -11,-2.6 -11,-3.2 -2,-0.4 2,-0.4 -0.986 17.8-153.7-137.1 144.3 -55.5 4.8 28.6 19 16 A I E +BC 6 27A 7 8,-2.3 8,-2.3 -2,-0.4 2,-0.3 -0.924 15.6 173.8-117.0 145.9 -59.1 4.3 29.7 20 17 A T E -B 5 0A 3 -15,-1.8 -15,-2.9 -2,-0.4 6,-0.1 -0.987 25.0-167.7-146.2 148.7 -61.4 6.7 31.5 21 18 A E S S+ 0 0 100 4,-0.5 5,-0.1 -2,-0.3 -1,-0.0 0.297 97.2 17.8-112.5 2.6 -65.0 6.7 32.4 22 19 A D S S- 0 0 70 3,-0.4 4,-0.1 -17,-0.1 -18,-0.1 0.399 96.5-114.3-150.6 -8.0 -65.2 10.4 33.3 23 20 A G S S+ 0 0 6 2,-0.4 3,-0.1 -18,-0.1 221,-0.1 0.682 103.9 79.1 65.9 18.7 -62.2 12.2 31.8 24 21 A K S S+ 0 0 171 1,-0.4 2,-0.4 0, 0.0 -1,-0.1 0.655 90.6 39.7-121.0 -39.9 -60.9 12.8 35.3 25 22 A T S S- 0 0 97 2,-0.0 -4,-0.5 0, 0.0 -3,-0.4 -0.948 71.4-167.9-114.1 140.2 -59.3 9.5 36.4 26 23 A F - 0 0 30 -2,-0.4 2,-0.5 -6,-0.1 -6,-0.2 -0.971 18.0-152.7-129.5 137.5 -57.2 7.5 33.9 27 24 A R E -C 19 0A 138 -8,-2.3 -8,-2.3 -2,-0.4 2,-0.4 -0.950 30.2-161.0-102.3 133.9 -55.8 3.9 33.9 28 25 A R E +C 18 0A 84 -2,-0.5 2,-0.3 -10,-0.2 -10,-0.2 -0.922 21.6 173.0-124.4 143.9 -52.7 3.8 31.7 29 26 A W E -C 17 0A 16 -12,-2.8 -12,-2.5 -2,-0.4 2,-0.4 -0.911 15.9-150.6-133.4 164.7 -50.6 1.2 29.9 30 27 A R E +C 16 0A 56 -2,-0.3 1250,-0.4 -14,-0.2 1249,-0.4 -0.994 13.4 178.1-137.9 141.2 -47.7 1.6 27.5 31 28 A L E -C 15 0A 3 -16,-2.6 -16,-3.0 -2,-0.4 2,-0.1 -0.924 39.3 -91.5-132.9 159.5 -46.5 -0.6 24.7 32 29 A S E -C 14 0A 15 -2,-0.3 -18,-0.3 -18,-0.2 1244,-0.1 -0.434 32.2-131.3 -63.7 147.7 -43.7 -0.4 22.1 33 30 A T - 0 0 8 -20,-2.5 4,-0.2 1242,-0.1 -19,-0.1 0.928 38.5-165.7 -71.0 -44.6 -44.9 1.3 18.9 34 31 A G > - 0 0 37 -21,-0.4 3,-1.2 -22,-0.1 -21,-0.0 0.842 21.0-120.0 62.9 114.7 -43.4 -1.5 16.7 35 32 A V T 3 S+ 0 0 117 1,-0.3 -1,-0.1 738,-0.0 -2,-0.0 0.837 100.0 23.9 -59.9 -55.6 -42.9 -1.1 13.0 36 33 A F T 3 S+ 0 0 86 718,-0.1 -1,-0.3 2,-0.0 -2,-0.1 0.001 85.3 145.1-105.4 27.0 -45.0 -3.7 11.2 37 34 A Q < - 0 0 15 -3,-1.2 2,-0.2 -4,-0.2 735,-0.1 -0.262 34.4-146.4 -69.1 156.7 -47.5 -4.4 14.0 38 35 A T > - 0 0 1 733,-0.1 4,-2.3 1,-0.1 5,-0.2 -0.682 27.7-103.0-116.8 173.1 -51.1 -5.3 13.0 39 36 A E H > S+ 0 0 32 -2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.855 122.8 50.3 -63.9 -35.5 -54.5 -4.7 14.5 40 37 A D H > S+ 0 0 3 731,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.870 108.7 51.8 -72.1 -36.3 -54.7 -8.3 15.8 41 38 A E H > S+ 0 0 12 730,-0.4 4,-2.4 2,-0.2 -2,-0.2 0.915 109.6 49.7 -64.6 -42.5 -51.3 -7.9 17.4 42 39 A L H X S+ 0 0 1 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.933 112.3 47.3 -60.7 -48.6 -52.4 -4.7 19.2 43 40 A F H X S+ 0 0 32 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.930 110.5 53.3 -57.4 -45.4 -55.6 -6.5 20.4 44 41 A S H < S+ 0 0 2 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.896 111.6 45.0 -59.6 -41.5 -53.5 -9.4 21.5 45 42 A H H < S+ 0 0 7 -4,-2.4 4,-0.4 1,-0.2 -1,-0.2 0.905 117.7 43.6 -67.6 -40.6 -51.2 -7.1 23.6 46 43 A L H >X>S+ 0 0 0 -4,-2.5 4,-3.1 1,-0.2 3,-0.7 0.766 94.2 80.3 -78.2 -26.0 -54.1 -5.1 25.1 47 44 A H H 3X5S+ 0 0 69 -4,-2.6 4,-1.7 1,-0.3 7,-0.2 0.889 97.1 39.9 -51.3 -53.5 -56.3 -8.1 25.9 48 45 A P H 345S+ 0 0 24 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.678 119.7 49.5 -70.4 -16.3 -54.6 -9.2 29.2 49 46 A L H <45S+ 0 0 11 -3,-0.7 -2,-0.2 -4,-0.4 -3,-0.1 0.923 119.0 30.9 -86.4 -52.6 -54.1 -5.5 30.2 50 47 A L H ><5S+ 0 0 5 -4,-3.1 3,-1.6 1,-0.2 -3,-0.2 0.801 85.9 169.4 -77.0 -29.7 -57.6 -4.0 29.7 51 48 A G G ><< + 0 0 35 -4,-1.7 3,-1.7 -5,-0.5 4,-0.3 -0.288 69.7 1.1 55.8-130.1 -59.3 -7.3 30.5 52 49 A D G > S+ 0 0 138 1,-0.3 3,-1.0 2,-0.2 -1,-0.3 0.821 123.9 71.9 -55.4 -36.4 -63.1 -6.8 31.0 53 50 A A G X> S+ 0 0 9 -3,-1.6 3,-1.7 1,-0.2 4,-0.6 0.722 79.6 79.5 -54.6 -24.1 -62.8 -3.1 30.2 54 51 A M G X4 S+ 0 0 15 -3,-1.7 3,-1.4 1,-0.3 -1,-0.2 0.943 93.0 45.1 -49.7 -55.9 -62.2 -4.1 26.6 55 52 A R G <4 S+ 0 0 224 -3,-1.0 -1,-0.3 -4,-0.3 -2,-0.2 0.384 105.4 63.6 -77.4 6.3 -65.8 -4.7 25.8 56 53 A E G <4 S+ 0 0 89 -3,-1.7 -52,-0.9 -4,-0.2 -1,-0.3 0.525 71.1 118.4-100.3 -10.2 -67.0 -1.4 27.5 57 54 A I E << +a 4 0A 10 -3,-1.4 -52,-0.2 -4,-0.6 3,-0.1 -0.422 31.6 171.8 -67.8 123.6 -65.1 1.0 25.2 58 55 A K E + 0 0 136 -54,-3.3 2,-0.3 1,-0.3 -53,-0.2 0.532 64.1 18.7-108.8 -13.3 -67.6 3.3 23.5 59 56 A G E -a 5 0A 8 -55,-0.8 -53,-2.5 24,-0.1 2,-0.4 -0.980 60.6-150.0-157.0 149.6 -65.2 5.7 21.7 60 57 A I E -a 6 0A 2 24,-0.4 26,-2.4 -2,-0.3 2,-0.4 -0.994 11.4-172.5-127.7 125.7 -61.5 5.9 20.8 61 58 A G E -ad 7 86A 0 -55,-2.7 -53,-2.6 -2,-0.4 2,-0.4 -0.939 9.1-169.3-119.2 140.3 -59.4 9.1 20.6 62 59 A V E -ad 8 87A 0 24,-2.7 26,-3.0 -2,-0.4 2,-0.5 -0.990 22.7-171.5-137.5 133.6 -55.9 9.2 19.2 63 60 A A E +a 9 0A 0 -55,-2.8 -53,-2.9 -2,-0.4 2,-0.4 -0.994 27.4 178.9-111.1 126.3 -53.0 11.6 19.0 64 61 A S E +a 10 0A 11 -2,-0.5 43,-0.5 24,-0.3 -53,-0.2 -0.994 31.5 178.2-132.5 135.2 -50.3 10.1 16.7 65 62 A V S S+ 0 0 11 -55,-2.5 349,-0.5 -2,-0.4 348,-0.4 0.100 75.6 75.4-111.7 19.7 -46.9 11.4 15.5 66 63 A V >> - 0 0 13 -56,-0.2 3,-1.9 1,-0.1 4,-0.5 -0.799 61.3-170.4-130.2 87.5 -46.2 8.2 13.5 67 64 A P G >4 S+ 0 0 72 0, 0.0 3,-1.5 0, 0.0 4,-0.5 0.819 82.5 61.3 -50.4 -37.6 -48.2 8.3 10.3 68 65 A T G 34 S+ 0 0 62 1,-0.3 4,-0.3 2,-0.1 3,-0.3 0.760 101.5 54.8 -61.7 -24.7 -47.4 4.7 9.3 69 66 A Q G X> S+ 0 0 4 -3,-1.9 4,-1.9 1,-0.2 3,-0.5 0.623 86.2 84.4 -81.7 -14.4 -49.1 3.5 12.5 70 67 A N H S+ 0 0 67 -4,-0.5 4,-2.7 -3,-0.3 -1,-0.3 0.845 107.4 54.3 -62.6 -32.5 -53.9 2.6 9.6 72 69 A V H <> S+ 0 0 13 -3,-0.5 4,-2.7 -4,-0.3 -2,-0.2 0.946 110.0 45.6 -64.2 -47.9 -53.3 -0.0 12.3 73 70 A I H X S+ 0 0 1 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.918 113.8 50.1 -61.5 -42.2 -55.1 2.1 14.9 74 71 A E H X S+ 0 0 59 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.944 113.0 45.3 -60.8 -48.1 -57.9 2.6 12.4 75 72 A R H X S+ 0 0 117 -4,-2.7 4,-2.8 1,-0.2 5,-0.3 0.875 111.8 52.5 -65.6 -39.4 -58.2 -1.1 11.6 76 73 A F H X S+ 0 0 2 -4,-2.7 4,-2.5 2,-0.2 5,-0.4 0.928 111.0 47.2 -57.4 -49.9 -58.1 -2.0 15.3 77 74 A S H X S+ 0 0 0 -4,-2.5 4,-1.7 -5,-0.2 6,-1.3 0.931 116.9 42.8 -61.3 -46.1 -60.9 0.4 16.2 78 75 A Q H X S+ 0 0 94 -4,-2.4 4,-1.1 4,-0.2 -2,-0.2 0.914 118.6 43.4 -68.6 -44.8 -63.1 -0.8 13.3 79 76 A K H < S+ 0 0 83 -4,-2.8 -2,-0.2 -5,-0.2 -3,-0.2 0.921 125.8 28.4 -68.5 -45.0 -62.5 -4.5 13.8 80 77 A Y H < S+ 0 0 51 -4,-2.5 -3,-0.2 -5,-0.3 -2,-0.2 0.684 138.1 20.5 -96.5 -17.2 -62.7 -4.8 17.5 81 78 A F H < S- 0 0 25 -4,-1.7 -3,-0.2 -5,-0.4 -2,-0.2 0.442 89.5-127.5-132.5 -5.8 -65.1 -1.9 18.3 82 79 A H S < S+ 0 0 154 -4,-1.1 2,-0.3 -5,-0.5 -4,-0.2 0.805 75.8 102.3 60.0 32.9 -67.0 -1.2 15.1 83 80 A I S S- 0 0 47 -6,-1.3 -1,-0.2 -9,-0.1 -2,-0.2 -0.918 70.7-121.7-137.4 160.3 -66.1 2.5 15.3 84 81 A S - 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