==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 29-APR-07 2YYE . COMPND 2 MOLECULE: SELENIDE, WATER DIKINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AQUIFEX AEOLICUS; . AUTHOR Y.ITOH,S.SEKINE,E.MATSUMOTO,S.YOKOYAMA,RIKEN STRUCTURAL . 682 3 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26542.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 502 73.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 5.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 104 15.2 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 . 2 0.3 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 . 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 . 46 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 88 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 189 27.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 2.1 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 1 0 2 6 5 1 1 1 1 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 2 0 0 1 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 . 1 2 1 6 3 0 0 2 2 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 1 3 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 -6 A G 0 0 135 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-145.0 21.9 23.3 75.1 2 -5 A G 0 0 80 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.824 360.0 360.0 84.0 100.2 22.6 19.8 73.8 3 -4 A I 0 0 229 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.168 360.0 360.0 -76.5 360.0 19.7 17.9 72.3 4 ! 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 5 1 A M 0 0 225 0, 0.0 67,-0.1 0, 0.0 66,-0.0 0.000 360.0 360.0 360.0-175.6 27.1 7.8 80.2 6 2 A V - 0 0 52 1,-0.1 2,-0.4 65,-0.0 103,-0.0 -0.209 360.0-150.7 -56.4 143.5 30.0 8.6 82.5 7 3 A E > + 0 0 79 1,-0.2 3,-1.3 65,-0.1 4,-0.3 -0.630 22.5 169.1-121.6 74.6 32.7 10.9 81.2 8 4 A L G > S+ 0 0 1 63,-0.6 3,-1.9 -2,-0.4 -1,-0.2 0.812 70.0 66.6 -53.1 -39.5 36.0 10.0 82.8 9 5 A L G > S+ 0 0 1 1,-0.3 3,-1.5 2,-0.2 -1,-0.2 0.756 89.5 63.5 -57.4 -31.0 38.1 12.2 80.5 10 6 A K G < S+ 0 0 145 -3,-1.3 -1,-0.3 1,-0.3 -2,-0.2 0.588 94.1 63.8 -72.4 -6.5 36.7 15.4 81.8 11 7 A L G < S+ 0 0 46 -3,-1.9 2,-0.4 -4,-0.3 -1,-0.3 0.254 88.2 85.5 -97.2 8.6 38.2 14.6 85.2 12 8 A V S < S- 0 0 15 -3,-1.5 3,-0.1 130,-0.1 2,-0.1 -0.925 99.2 -92.5-109.9 136.2 41.7 14.7 83.7 13 9 A R - 0 0 75 -2,-0.4 -2,-0.1 1,-0.1 -3,-0.0 -0.282 61.2 -89.9 -53.6 118.9 43.5 18.1 83.5 14 10 A S S S+ 0 0 99 -4,-0.1 -1,-0.1 1,-0.1 -4,-0.0 0.231 98.2 11.1 -33.5 139.1 42.8 19.6 80.0 15 11 A S S S+ 0 0 49 -3,-0.1 253,-0.3 168,-0.1 -1,-0.1 0.978 88.0 168.7 52.8 73.4 44.9 18.9 76.9 16 12 A G - 0 0 10 251,-0.1 253,-2.6 1,-0.1 254,-0.3 0.470 36.8-151.1 -89.4-137.6 47.2 16.2 78.2 17 13 A C S S- 0 0 31 251,-0.2 -1,-0.1 252,-0.2 166,-0.1 -0.079 73.5 -52.4-161.0 -84.4 49.7 13.6 77.0 18 14 A A S S- 0 0 17 2,-0.2 49,-0.1 280,-0.0 208,-0.1 0.007 74.5-106.0-161.4 15.8 49.9 10.4 79.0 19 15 A A S S+ 0 0 19 1,-0.2 464,-4.4 47,-0.1 47,-0.0 0.334 75.4 140.1 66.6 -3.2 50.4 12.2 82.4 20 16 A K B -A 482 0A 39 462,-0.3 462,-0.2 1,-0.1 2,-0.2 -0.062 54.8-125.1 -62.5 169.0 54.1 11.2 82.5 21 17 A V - 0 0 20 460,-0.9 -1,-0.1 1,-0.3 461,-0.1 -0.450 63.1 -49.6-119.2 61.4 56.8 13.8 83.7 22 18 A G - 0 0 27 -2,-0.2 -1,-0.3 3,-0.1 4,-0.1 0.290 55.6 -99.2 92.2 142.6 59.4 14.1 81.0 23 19 A P S > S- 0 0 13 0, 0.0 3,-3.4 0, 0.0 4,-0.1 0.347 83.7 -14.9 -74.0-154.6 61.7 11.9 78.8 24 20 A G T 3> S+ 0 0 27 1,-0.3 4,-0.9 2,-0.2 5,-0.2 0.585 119.4 74.1 -15.6 -49.2 65.3 10.9 79.1 25 21 A D H 3> S+ 0 0 73 1,-0.2 4,-1.5 2,-0.2 -1,-0.3 0.766 90.7 64.9 -45.6 -27.4 66.1 13.5 81.7 26 22 A L H X> S+ 0 0 35 -3,-3.4 3,-1.6 1,-0.2 4,-1.4 0.998 103.5 38.2 -59.9 -75.3 64.1 11.2 84.1 27 23 A Q H 3> S+ 0 0 50 1,-0.3 4,-0.5 2,-0.2 -1,-0.2 0.518 113.3 63.7 -57.6 -2.6 66.4 8.1 84.1 28 24 A E H 3X S+ 0 0 105 -4,-0.9 4,-0.8 2,-0.2 -1,-0.3 0.820 98.0 51.1 -89.6 -37.2 69.2 10.6 84.1 29 25 A I H X< S+ 0 0 19 -3,-1.6 3,-2.0 -4,-1.5 4,-0.3 0.980 109.4 51.1 -60.2 -56.8 68.3 12.1 87.5 30 26 A L H >< S+ 0 0 16 -4,-1.4 3,-1.8 1,-0.3 -1,-0.2 0.817 100.4 65.8 -48.6 -36.8 68.2 8.7 89.0 31 27 A K H 3< S+ 0 0 106 -4,-0.5 -1,-0.3 1,-0.3 -2,-0.2 0.787 90.8 63.1 -60.7 -29.5 71.7 8.0 87.5 32 28 A G T << S+ 0 0 63 -3,-2.0 -1,-0.3 -4,-0.8 2,-0.2 0.520 91.7 87.3 -76.1 -2.4 73.3 10.7 89.7 33 29 A F S < S- 0 0 36 -3,-1.8 2,-0.9 -4,-0.3 430,-0.0 -0.570 80.8-120.1 -98.4 160.4 72.4 8.7 92.9 34 30 A N - 0 0 121 -2,-0.2 2,-0.4 429,-0.0 -2,-0.1 -0.834 38.3-167.3 -98.9 98.1 74.2 5.9 94.8 35 31 A I - 0 0 33 -2,-0.9 2,-0.2 -4,-0.1 440,-0.1 -0.731 21.7-122.6 -92.7 129.7 71.7 3.1 94.7 36 32 A Y + 0 0 45 -2,-0.4 440,-0.6 430,-0.3 2,-0.3 -0.523 46.4 158.3 -68.4 131.5 72.0 -0.0 96.8 37 33 A T - 0 0 70 -2,-0.2 2,-0.2 438,-0.1 440,-0.0 -0.917 19.8-157.4-147.3 169.5 72.2 -3.1 94.6 38 34 A D > - 0 0 49 -2,-0.3 3,-0.7 435,-0.0 436,-0.0 -0.707 41.1 -76.8-139.6-167.9 73.5 -6.7 94.8 39 35 A E T 3 S+ 0 0 194 1,-0.2 14,-0.0 -2,-0.2 -2,-0.0 0.658 122.7 56.4 -71.2 -18.4 74.7 -9.7 92.9 40 36 A S T 3 S+ 0 0 27 12,-0.1 13,-2.4 1,-0.0 2,-1.0 0.674 80.0 102.3 -86.7 -18.8 71.1 -10.7 91.9 41 37 A T E < +G 52 0B 24 -3,-0.7 11,-0.2 11,-0.2 3,-0.2 -0.529 38.9 164.2 -71.4 102.8 70.5 -7.4 90.2 42 38 A L E S+ 0 0 58 9,-2.0 2,-0.4 -2,-1.0 -1,-0.2 0.905 71.1 14.4 -86.6 -46.8 70.8 -8.1 86.5 43 39 A V E S+G 51 0B 21 8,-1.8 8,-2.4 117,-0.0 -1,-0.3 -0.975 72.1 176.9-132.9 119.3 69.1 -4.9 85.1 44 40 A S > - 0 0 34 -2,-0.4 3,-0.7 1,-0.3 433,-0.2 -0.234 53.5 -17.7-101.8-161.4 68.4 -1.9 87.2 45 41 A I T 3 S+ 0 0 29 431,-0.4 -1,-0.3 1,-0.2 433,-0.1 0.002 110.1 60.3 -41.0 131.4 66.9 1.5 86.3 46 42 A G T 3 S+ 0 0 22 1,-0.5 -1,-0.2 431,-0.1 2,-0.1 0.128 85.9 70.8 137.6 -25.9 67.0 2.2 82.6 47 43 A D S < S- 0 0 35 -3,-0.7 -1,-0.5 2,-0.1 3,-0.1 -0.381 94.6 -87.4-109.8-170.7 64.9 -0.4 80.8 48 44 A D S S+ 0 0 17 1,-0.2 2,-0.3 -2,-0.1 39,-0.1 0.794 110.1 8.6 -69.2 -28.4 61.3 -1.4 80.4 49 45 A A S S- 0 0 6 -5,-0.1 2,-0.2 13,-0.1 13,-0.2 -0.989 78.5-109.3-150.3 155.1 61.5 -3.6 83.5 50 46 A G E - H 0 61B 1 11,-2.8 11,-2.1 -2,-0.3 2,-0.5 -0.615 32.2-145.6 -81.7 148.2 64.0 -4.3 86.3 51 47 A V E +GH 43 60B 0 -8,-2.4 -9,-2.0 -2,-0.2 -8,-1.8 -0.972 20.6 175.1-122.3 124.1 65.6 -7.8 86.1 52 48 A Y E -GH 41 59B 13 7,-2.8 7,-3.1 -2,-0.5 2,-0.4 -0.988 17.5-147.4-132.9 127.7 66.4 -9.8 89.3 53 49 A E E + H 0 58B 79 -13,-2.4 2,-0.3 -2,-0.4 5,-0.2 -0.748 24.7 161.0 -96.9 138.5 67.7 -13.4 89.6 54 50 A H E > - H 0 57B 49 3,-2.6 3,-2.3 -2,-0.4 -2,-0.0 -0.920 65.6 -4.7-158.6 132.3 66.8 -15.7 92.6 55 51 A N T 3 S- 0 0 91 -2,-0.3 3,-0.1 1,-0.3 346,-0.1 0.868 130.8 -55.6 54.1 36.9 66.9 -19.4 93.2 56 52 A G T 3 S+ 0 0 62 1,-0.2 2,-0.4 100,-0.0 -1,-0.3 0.496 115.1 120.0 77.3 3.0 68.0 -19.7 89.5 57 53 A I E < -H 54 0B 23 -3,-2.3 -3,-2.6 98,-0.1 2,-0.9 -0.832 58.5-140.8-107.2 138.1 64.9 -17.8 88.3 58 54 A I E -H 53 0B 11 95,-0.4 95,-2.5 -2,-0.4 2,-0.3 -0.834 24.3-171.7 -96.9 103.0 65.0 -14.6 86.4 59 55 A W E -HI 52 152B 1 -7,-3.1 -7,-2.8 -2,-0.9 2,-0.4 -0.656 7.4-157.4 -92.8 151.4 62.2 -12.3 87.6 60 56 A V E -HI 51 151B 0 91,-2.2 91,-2.7 -2,-0.3 2,-0.4 -0.973 7.4-164.8-125.8 144.3 61.2 -9.0 85.9 61 57 A Y E +HI 50 150B 10 -11,-2.1 -11,-2.8 -2,-0.4 2,-0.3 -0.994 14.2 159.7-134.8 134.5 59.4 -6.2 87.7 62 58 A T E - I 0 149B 7 87,-2.0 87,-3.3 -2,-0.4 2,-0.3 -0.969 16.8-160.6-148.0 158.7 57.6 -3.1 86.3 63 59 A V E + I 0 148B 2 -2,-0.3 2,-0.3 416,-0.3 85,-0.2 -0.995 12.6 167.5-144.2 141.9 55.0 -0.6 87.3 64 60 A D E - I 0 147B 17 83,-2.1 83,-1.8 -2,-0.3 2,-0.4 -0.930 6.7-178.8-156.3 131.6 52.7 1.8 85.4 65 61 A I E - I 0 146B 6 -2,-0.3 2,-0.3 81,-0.3 81,-0.3 -0.981 10.4-176.2-130.8 140.6 49.7 3.9 86.2 66 62 A I E - I 0 145B 13 79,-2.4 79,-2.5 -2,-0.4 -47,-0.1 -0.912 25.7-116.6-135.4 162.5 47.7 6.1 83.9 67 63 A T - 0 0 12 -2,-0.3 77,-0.2 77,-0.2 -58,-0.1 -0.429 64.1 -60.6 -85.8 168.7 44.8 8.6 83.9 68 64 A P - 0 0 5 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 -0.192 45.9-179.9 -53.1 138.7 41.6 7.7 81.9 69 65 A V S S+ 0 0 9 1,-0.2 2,-0.3 3,-0.1 116,-0.1 0.399 72.5 23.5-118.8 -6.1 42.1 7.2 78.1 70 66 A V S S- 0 0 0 2,-0.1 -1,-0.2 115,-0.1 6,-0.0 -0.916 77.2-120.5-147.8 167.1 38.4 6.5 77.3 71 67 A N S S+ 0 0 27 -2,-0.3 -63,-0.6 -63,-0.1 3,-0.1 0.694 87.8 91.1 -87.8 -19.2 35.2 7.3 79.0 72 68 A D > - 0 0 57 1,-0.2 4,-2.1 -65,-0.1 5,-0.2 -0.664 66.9-153.5 -78.7 112.6 34.1 3.7 79.5 73 69 A P H > S+ 0 0 13 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.859 91.9 53.9 -56.1 -38.8 35.4 2.6 83.0 74 70 A Y H > S+ 0 0 60 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.935 111.1 45.4 -63.6 -45.0 35.6 -1.1 82.1 75 71 A L H > S+ 0 0 33 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.833 109.5 55.4 -68.0 -31.9 37.7 -0.4 79.0 76 72 A W H X S+ 0 0 9 -4,-2.1 4,-2.9 2,-0.2 5,-0.3 0.952 108.8 48.1 -64.4 -45.6 39.9 2.0 80.9 77 73 A G H X S+ 0 0 0 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.926 114.4 45.5 -58.2 -48.3 40.6 -0.8 83.4 78 74 A A H X S+ 0 0 3 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.909 115.3 46.2 -63.1 -45.2 41.4 -3.4 80.7 79 75 A I H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.911 110.8 52.0 -64.9 -45.9 43.6 -1.0 78.6 80 76 A S H X S+ 0 0 0 -4,-2.9 4,-2.3 -5,-0.3 67,-0.2 0.897 110.9 50.0 -57.8 -38.6 45.6 0.2 81.7 81 77 A T H X S+ 0 0 0 -4,-1.7 4,-2.6 -5,-0.3 -2,-0.2 0.934 110.0 48.0 -65.5 -47.0 46.2 -3.5 82.6 82 78 A A H X S+ 0 0 2 -4,-2.2 4,-1.5 1,-0.2 124,-0.3 0.888 112.1 52.7 -59.8 -39.7 47.4 -4.3 79.0 83 79 A N H X S+ 0 0 8 -4,-2.7 4,-0.6 2,-0.2 -2,-0.2 0.918 110.3 45.3 -63.1 -45.4 49.6 -1.2 79.3 84 80 A A H >< S+ 0 0 1 -4,-2.3 3,-0.8 1,-0.2 4,-0.4 0.932 113.7 49.9 -65.7 -44.1 51.2 -2.3 82.6 85 81 A L H >X S+ 0 0 0 -4,-2.6 4,-1.7 1,-0.2 3,-1.5 0.792 92.6 80.4 -64.5 -26.9 51.8 -5.9 81.4 86 82 A S H 3X S+ 0 0 0 -4,-1.5 4,-2.0 1,-0.3 -1,-0.2 0.844 86.0 55.6 -49.1 -44.2 53.4 -4.5 78.2 87 83 A D H << S+ 0 0 9 -3,-0.8 -1,-0.3 -4,-0.6 4,-0.2 0.731 103.6 54.6 -65.8 -24.9 56.8 -3.9 79.8 88 84 A V H X4>S+ 0 0 0 -3,-1.5 5,-2.2 -4,-0.4 3,-1.8 0.954 111.1 45.3 -70.4 -48.9 57.0 -7.6 81.0 89 85 A Y H ><5S+ 0 0 4 -4,-1.7 3,-1.4 1,-0.3 -2,-0.2 0.845 105.1 63.1 -60.2 -34.7 56.5 -8.7 77.4 90 86 A A T 3<5S+ 0 0 0 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.572 102.6 49.4 -66.9 -14.2 59.0 -6.1 76.2 91 87 A M T < 5S- 0 0 0 -3,-1.8 68,-2.5 -4,-0.2 -1,-0.3 0.433 123.6-104.6-101.5 -5.9 61.7 -7.9 78.3 92 88 A G T < 5S+ 0 0 1 -3,-1.4 -3,-0.2 -4,-0.4 -2,-0.1 0.593 79.2 138.0 89.8 14.5 60.7 -11.3 76.8 93 89 A G < - 0 0 0 -5,-2.2 -1,-0.3 -6,-0.2 60,-0.2 -0.393 54.6-127.4 -95.1 171.7 59.0 -12.2 80.0 94 90 A I E -J 152 0B 73 58,-2.8 58,-2.7 -2,-0.1 -34,-0.2 -0.976 29.8-122.0-117.4 121.8 55.8 -13.9 81.1 95 91 A P E +J 151 0B 6 0, 0.0 56,-0.3 0, 0.0 3,-0.1 -0.358 35.2 169.0 -61.8 139.3 53.5 -12.0 83.7 96 92 A V E - 0 0 17 54,-2.6 35,-2.1 1,-0.4 2,-0.3 0.729 56.3 -7.7-120.7 -48.5 52.9 -14.0 86.9 97 93 A N E -Jk 150 131B 2 53,-2.0 53,-2.6 33,-0.3 -1,-0.4 -0.958 58.7-169.1-148.8 166.7 51.2 -11.8 89.5 98 94 A A E -Jk 149 132B 1 33,-2.7 35,-3.5 -2,-0.3 36,-0.4 -0.946 16.9-139.5-153.4 170.8 50.3 -8.2 90.1 99 95 A L E -J 148 0B 6 49,-2.1 49,-1.9 -2,-0.3 2,-0.4 -0.981 26.0-129.7-135.0 142.5 49.1 -5.5 92.5 100 96 A A E -Jk 147 135B 9 34,-2.5 36,-2.1 -2,-0.3 2,-0.6 -0.775 10.2-158.7-100.6 140.0 46.6 -2.7 91.6 101 97 A I E -Jk 146 136B 1 45,-3.0 45,-1.5 -2,-0.4 2,-0.5 -0.960 16.1-175.8-117.3 112.9 47.2 1.0 92.3 102 98 A S E -Jk 145 137B 6 34,-2.6 36,-2.8 -2,-0.6 2,-0.6 -0.948 12.9-180.0-118.9 122.9 43.9 2.9 92.4 103 99 A C E +Jk 144 138B 1 41,-2.9 41,-2.4 -2,-0.5 2,-0.3 -0.959 30.3 133.3-118.0 108.7 43.6 6.7 92.8 104 100 A F - 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