==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN, LYASE 16-AUG-10 3OG3 . COMPND 2 MOLECULE: IMIDAZOLE GLYCEROL PHOSPHATE SYNTHASE SUBUNIT HIS . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; . AUTHOR J.M.SPERL,M.BOCOLA,F.LIST,B.KELLERER,R.STERNER . 242 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10656.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 192 79.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 15.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 26 10.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.8 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 . 24 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 70 28.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 3.3 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 2 0 2 0 0 4 2 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 6 0 0 2 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 . 2 0 2 0 2 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 0 0 0 0 0 0 0 0 0 1 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 1 A M 0 0 146 0, 0.0 241,-0.1 0, 0.0 237,-0.1 0.000 360.0 360.0 360.0-107.6 19.7 11.0 -23.7 2 2 A Q + 0 0 115 236,-0.1 43,-0.1 239,-0.1 240,-0.1 0.630 360.0 75.8-117.9 -22.6 18.3 14.7 -23.7 3 3 A R S S+ 0 0 94 239,-1.2 218,-1.9 235,-0.1 2,-0.5 0.572 81.6 72.8 -80.0 -10.0 15.6 15.0 -26.2 4 4 A V E -a 221 0A 0 39,-0.4 41,-3.8 238,-0.2 42,-1.1 -0.924 49.4-176.4-114.3 126.4 12.7 13.3 -24.5 5 5 A V E -ab 222 46A 2 216,-2.9 218,-2.3 -2,-0.5 2,-0.6 -0.969 14.6-155.4-110.2 124.7 10.7 14.5 -21.5 6 6 A V E -ab 223 47A 0 40,-2.4 42,-2.2 -2,-0.5 2,-0.5 -0.917 4.5-154.4 -99.4 121.3 8.1 12.0 -20.2 7 7 A A E - b 0 48A 9 216,-2.5 2,-0.5 -2,-0.6 42,-0.2 -0.801 12.6-167.0 -90.7 129.4 5.1 13.7 -18.4 8 8 A I E - b 0 49A 0 40,-3.3 42,-2.7 -2,-0.5 2,-0.4 -0.985 8.6-165.2-123.1 119.2 3.6 11.3 -15.9 9 9 A D E +Cb 20 50A 23 11,-0.6 11,-3.1 -2,-0.5 2,-0.3 -0.938 26.2 157.9-101.3 133.8 0.2 11.9 -14.3 10 10 A A E +Cb 19 51A 0 40,-2.0 42,-2.0 -2,-0.4 2,-0.3 -0.966 20.8 174.5-154.8 155.3 -0.5 9.7 -11.3 11 11 A K E -C 18 0A 35 7,-1.4 7,-2.2 -2,-0.3 2,-0.4 -0.955 42.5 -90.3-159.8 162.3 -2.4 9.3 -8.1 12 12 A R E +C 17 0A 126 -2,-0.3 2,-0.3 5,-0.2 5,-0.3 -0.663 50.0 163.2 -83.1 128.1 -2.9 6.7 -5.5 13 13 A V E > +C 16 0A 35 3,-2.9 3,-2.7 -2,-0.4 -2,-0.1 -0.983 65.8 3.9-144.7 137.4 -5.8 4.3 -6.2 14 14 A D T 3 S- 0 0 148 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.855 134.3 -56.9 57.0 30.2 -6.6 0.9 -4.7 15 15 A G T 3 S+ 0 0 53 1,-0.2 2,-0.3 -3,-0.0 -1,-0.3 0.612 121.1 87.4 78.2 15.9 -3.6 1.5 -2.5 16 16 A E E < S-C 13 0A 91 -3,-2.7 -3,-2.9 -5,-0.1 2,-0.5 -0.988 81.9-107.9-142.7 147.9 -1.0 2.1 -5.2 17 17 A F E -C 12 0A 3 -2,-0.3 15,-2.3 -5,-0.3 16,-0.4 -0.700 47.0-172.0 -73.5 125.6 0.3 5.0 -7.3 18 18 A M E -CD 11 31A 19 -7,-2.2 -7,-1.4 -2,-0.5 2,-0.4 -0.908 24.2-112.9-124.9 149.5 -1.1 4.4 -10.8 19 19 A V E -C 10 0A 0 11,-2.7 9,-2.4 -2,-0.3 11,-0.5 -0.674 29.4-160.1 -85.4 128.2 -0.5 6.1 -14.1 20 20 A F E -CD 9 27A 12 -11,-3.1 -11,-0.6 -2,-0.4 7,-0.2 -0.902 9.5-177.0-108.5 140.7 -3.4 8.0 -15.6 21 21 A T E >> + D 0 26A 0 5,-2.2 5,-2.8 -2,-0.4 4,-0.9 -0.628 53.9 54.2-121.8-177.4 -3.8 9.0 -19.3 22 22 A H T >45S- 0 0 89 -2,-0.2 3,-0.9 2,-0.2 -1,-0.2 0.942 136.0 -39.7 52.9 60.5 -6.2 11.0 -21.4 23 23 A S T 345S- 0 0 101 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.1 0.875 112.8 -58.6 61.8 35.9 -6.1 14.2 -19.2 24 24 A G T 345S+ 0 0 2 2,-0.1 -1,-0.2 -4,-0.1 -2,-0.2 0.602 117.0 107.5 73.7 16.6 -6.0 12.2 -16.0 25 25 A K T <<5 + 0 0 148 -3,-0.9 2,-0.7 -4,-0.9 -3,-0.2 0.742 60.7 69.4 -93.0 -33.7 -9.3 10.4 -16.7 26 26 A K E < -D 21 0A 110 -5,-2.8 -5,-2.2 30,-0.1 2,-0.9 -0.842 65.7-148.4-101.2 115.7 -8.1 6.8 -17.5 27 27 A N E -D 20 0A 57 -2,-0.7 -7,-0.2 -7,-0.2 -17,-0.0 -0.645 15.3-164.1 -70.9 107.0 -6.5 4.5 -14.9 28 28 A T E - 0 0 33 -9,-2.4 -1,-0.2 -2,-0.9 -8,-0.1 0.621 31.5-121.8 -72.5 -13.9 -4.2 2.6 -17.2 29 29 A G E S+ 0 0 54 -10,-0.4 2,-0.5 1,-0.3 -1,-0.1 0.476 72.1 129.4 85.3 -3.3 -3.5 -0.2 -14.8 30 30 A I E - 0 0 49 -11,-0.5 -11,-2.7 4,-0.0 -1,-0.3 -0.791 60.1-126.0 -91.7 128.2 0.2 0.6 -14.9 31 31 A L E > -D 18 0A 36 -2,-0.5 4,-2.5 -13,-0.2 -13,-0.3 -0.528 11.9-134.0 -69.9 135.7 2.1 1.1 -11.6 32 32 A L H > S+ 0 0 0 -15,-2.3 4,-2.6 -2,-0.2 5,-0.3 0.894 107.0 59.0 -54.0 -39.2 4.0 4.4 -11.4 33 33 A R H > S+ 0 0 119 -16,-0.4 4,-1.5 1,-0.2 -1,-0.2 0.932 108.9 41.5 -61.0 -45.5 6.9 2.4 -10.0 34 34 A D H > S+ 0 0 81 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.895 115.5 50.0 -66.8 -44.2 7.1 0.2 -13.1 35 35 A W H X S+ 0 0 3 -4,-2.5 4,-3.2 2,-0.2 5,-0.3 0.926 107.0 53.2 -67.1 -44.6 6.5 3.1 -15.6 36 36 A V H X S+ 0 0 0 -4,-2.6 4,-2.0 -5,-0.2 -1,-0.2 0.948 113.1 44.7 -51.0 -51.7 9.2 5.4 -14.1 37 37 A V H X S+ 0 0 52 -4,-1.5 4,-2.4 -5,-0.3 -2,-0.2 0.919 113.7 50.2 -57.5 -50.4 11.8 2.6 -14.4 38 38 A E H X S+ 0 0 68 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.956 108.7 50.8 -61.5 -45.7 10.7 1.7 -17.9 39 39 A V H X>S+ 0 0 0 -4,-3.2 5,-2.1 1,-0.2 4,-0.5 0.906 110.7 50.1 -58.0 -40.0 10.8 5.4 -19.2 40 40 A E H ><5S+ 0 0 39 -4,-2.0 3,-1.4 -5,-0.3 -1,-0.2 0.945 110.7 48.7 -58.8 -48.7 14.4 5.8 -17.8 41 41 A K H 3<5S+ 0 0 157 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.866 106.3 57.7 -60.1 -32.9 15.5 2.5 -19.5 42 42 A R H 3<5S- 0 0 80 -4,-2.4 -1,-0.2 -5,-0.2 196,-0.2 0.582 126.0 -98.9 -78.9 -6.8 13.9 3.7 -22.8 43 43 A G T <<5 + 0 0 18 -3,-1.4 -39,-0.4 -4,-0.5 -3,-0.2 0.570 59.3 167.2 103.9 16.0 16.1 6.9 -22.8 44 44 A A < - 0 0 4 -5,-2.1 -1,-0.2 1,-0.1 -39,-0.2 -0.252 28.4-148.4 -52.3 146.1 13.9 9.7 -21.4 45 45 A G S S- 0 0 7 -41,-3.8 2,-0.3 1,-0.3 -40,-0.2 0.756 72.4 -8.5 -90.4 -37.3 15.9 12.8 -20.4 46 46 A E E -b 5 0A 5 -42,-1.1 -40,-2.4 29,-0.2 2,-0.5 -0.965 64.2-124.1-156.5 162.9 13.7 14.0 -17.5 47 47 A I E -be 6 77A 0 29,-2.3 31,-3.4 -2,-0.3 2,-0.7 -0.980 10.0-155.1-115.3 125.8 10.3 13.2 -15.9 48 48 A L E -be 7 78A 14 -42,-2.2 -40,-3.3 -2,-0.5 2,-0.5 -0.896 21.7-162.7 -98.1 110.5 7.6 15.8 -15.4 49 49 A L E -be 8 79A 6 29,-3.1 31,-2.7 -2,-0.7 2,-0.5 -0.819 11.4-178.0-104.4 124.7 5.6 14.4 -12.5 50 50 A T E -b 9 0A 10 -42,-2.7 -40,-2.0 -2,-0.5 2,-0.4 -0.979 18.1-148.0-125.4 124.8 2.0 15.7 -11.8 51 51 A S E -b 10 0A 15 -2,-0.5 8,-2.3 29,-0.4 2,-0.3 -0.776 23.7-157.2 -82.0 131.2 -0.1 14.5 -8.9 52 52 A I B -M 58 0B 8 -42,-2.0 6,-0.2 -2,-0.4 5,-0.1 -0.858 6.1-128.1-116.1 153.4 -3.8 14.6 -10.0 53 53 A D > - 0 0 60 4,-2.9 3,-2.3 -2,-0.3 6,-0.1 -0.109 47.4 -67.1 -91.2-169.5 -7.0 14.9 -7.8 54 54 A R T 3 S+ 0 0 239 1,-0.3 -1,-0.0 2,-0.1 -43,-0.0 0.627 132.1 37.4 -61.8 -21.2 -10.2 12.8 -7.7 55 55 A D T 3 S- 0 0 90 2,-0.1 -1,-0.3 0, 0.0 -2,-0.0 0.217 122.1 -94.1-115.8 13.6 -11.4 13.8 -11.2 56 56 A G S < S+ 0 0 5 -3,-2.3 -2,-0.1 1,-0.3 3,-0.1 0.210 78.2 135.2 102.1 -16.2 -8.1 14.0 -13.1 57 57 A T - 0 0 66 1,-0.1 -4,-2.9 -5,-0.1 -1,-0.3 -0.319 68.5 -85.3 -69.2 149.0 -7.3 17.7 -12.7 58 58 A K B -M 52 0B 108 -6,-0.2 -6,-0.2 1,-0.0 2,-0.1 -0.326 52.3-171.9 -48.1 114.3 -3.8 19.0 -11.8 59 59 A S - 0 0 42 -8,-2.3 -8,-0.3 -2,-0.2 3,-0.1 -0.417 30.0 -81.2-105.1-177.8 -3.5 18.9 -8.0 60 60 A G - 0 0 32 1,-0.2 22,-0.2 22,-0.2 -1,-0.2 -0.345 69.2 -56.1 -82.2 168.2 -0.7 20.4 -5.9 61 61 A Y - 0 0 36 20,-0.7 2,-0.9 1,-0.1 -1,-0.2 -0.154 45.1-151.1 -41.3 125.2 2.8 18.7 -5.1 62 62 A D > - 0 0 47 1,-0.2 4,-2.5 -3,-0.1 5,-0.2 -0.872 10.2-170.3-100.1 105.2 2.3 15.3 -3.6 63 63 A T H > S+ 0 0 44 -2,-0.9 4,-2.7 1,-0.2 -1,-0.2 0.821 84.6 55.1 -67.2 -31.6 5.5 15.0 -1.6 64 64 A E H > S+ 0 0 88 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.874 109.7 48.1 -63.1 -42.8 4.9 11.3 -0.8 65 65 A M H > S+ 0 0 1 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.938 112.0 48.7 -63.3 -46.2 4.6 10.7 -4.5 66 66 A I H X S+ 0 0 4 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.949 113.1 47.3 -58.1 -50.1 7.9 12.6 -5.2 67 67 A R H < S+ 0 0 121 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.876 111.3 53.3 -59.0 -35.4 9.7 10.7 -2.4 68 68 A F H < S+ 0 0 68 -4,-2.3 4,-0.3 1,-0.2 -2,-0.2 0.930 113.1 41.5 -64.8 -43.5 8.3 7.4 -3.9 69 69 A V H >X S+ 0 0 0 -4,-2.5 3,-1.6 1,-0.2 4,-0.5 0.835 97.6 81.0 -71.9 -37.7 9.6 8.2 -7.4 70 70 A R G >< S+ 0 0 61 -4,-2.3 3,-1.2 1,-0.3 -1,-0.2 0.840 92.1 43.2 -41.4 -57.1 13.1 9.5 -6.2 71 71 A P G 34 S+ 0 0 107 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.696 107.0 64.7 -72.0 -7.6 15.0 6.2 -5.6 72 72 A L G <4 S+ 0 0 49 -3,-1.6 2,-0.4 -4,-0.3 -2,-0.2 0.615 105.0 39.1 -85.6 -13.3 13.6 4.7 -8.8 73 73 A T << - 0 0 7 -3,-1.2 -1,-0.1 -4,-0.5 -36,-0.1 -0.990 49.1-159.5-143.0 144.8 15.3 7.1 -11.2 74 74 A T S S+ 0 0 125 -2,-0.4 -1,-0.1 2,-0.1 3,-0.1 0.227 70.4 104.6-100.4 8.1 18.6 9.0 -11.7 75 75 A L S S- 0 0 25 1,-0.1 -29,-0.2 -5,-0.1 -2,-0.1 -0.550 86.4 -89.1 -84.2 158.6 16.8 11.5 -14.0 76 76 A P - 0 0 45 0, 0.0 -29,-2.3 0, 0.0 2,-0.6 -0.391 41.1-146.7 -57.2 136.2 15.8 15.0 -13.2 77 77 A I E -e 47 0A 0 19,-0.3 21,-2.9 -31,-0.2 22,-1.8 -0.972 8.5-160.7-111.0 123.5 12.3 15.0 -11.7 78 78 A I E -ef 48 99A 2 -31,-3.4 -29,-3.1 -2,-0.6 2,-0.6 -0.902 9.6-147.8-104.8 120.8 10.2 18.1 -12.5 79 79 A A E -ef 49 100A 2 20,-2.6 22,-2.4 -2,-0.6 2,-1.0 -0.774 14.8-129.5 -92.3 126.4 7.4 18.5 -10.1 80 80 A S E - f 0 101A 8 -31,-2.7 -29,-0.4 -2,-0.6 22,-0.1 -0.653 24.1-148.4 -84.3 106.2 4.4 20.1 -11.7 81 81 A G + 0 0 0 20,-2.0 -20,-0.7 -2,-1.0 -1,-0.2 0.852 34.9 166.5 -34.8 -85.3 3.4 22.9 -9.4 82 82 A G + 0 0 60 19,-0.3 2,-0.2 1,-0.2 -1,-0.2 0.197 63.9 99.5 66.8 -18.7 -0.2 23.7 -9.2 83 83 A A - 0 0 16 -24,-0.1 -1,-0.2 2,-0.1 22,-0.1 -0.643 60.4-156.4-105.2 157.0 1.1 25.7 -6.1 84 84 A G + 0 0 47 -2,-0.2 2,-0.3 -3,-0.1 -1,-0.0 0.329 56.2 77.4-116.4 10.5 1.9 29.5 -5.4 85 85 A K S > S- 0 0 121 1,-0.1 4,-2.0 27,-0.0 3,-0.3 -0.877 73.2-117.1-132.7 154.4 4.4 30.0 -2.5 86 86 A M H > S+ 0 0 49 -2,-0.3 4,-1.5 1,-0.3 -1,-0.1 0.682 117.4 46.7 -56.8 -27.2 8.1 29.7 -1.5 87 87 A E H > S+ 0 0 85 2,-0.2 4,-1.9 3,-0.1 -1,-0.3 0.751 106.4 59.4 -88.3 -28.9 7.5 27.0 1.1 88 88 A H H > S+ 0 0 65 -3,-0.3 4,-1.2 2,-0.2 -2,-0.2 0.952 111.5 41.6 -57.7 -46.4 5.3 25.1 -1.4 89 89 A F H X S+ 0 0 0 -4,-2.0 4,-1.9 1,-0.2 3,-0.5 0.909 109.0 56.6 -73.9 -40.1 8.3 24.9 -3.7 90 90 A L H X S+ 0 0 49 -4,-1.5 4,-3.1 1,-0.2 5,-0.3 0.882 103.6 56.8 -55.8 -37.7 10.8 24.1 -0.9 91 91 A E H X S+ 0 0 90 -4,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.889 104.5 50.8 -64.5 -39.5 8.7 21.1 0.0 92 92 A A H X>S+ 0 0 0 -4,-1.2 5,-2.2 -3,-0.5 4,-0.9 0.946 112.0 46.9 -65.2 -45.0 8.9 19.6 -3.5 93 93 A F H ><5S+ 0 0 30 -4,-1.9 3,-0.9 1,-0.2 -2,-0.2 0.923 111.7 50.3 -66.0 -43.0 12.7 20.0 -3.6 94 94 A L H 3<5S+ 0 0 132 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.855 107.4 56.1 -56.3 -37.7 13.1 18.5 -0.1 95 95 A A H 3<5S- 0 0 9 -4,-2.1 -1,-0.2 -5,-0.3 -25,-0.2 0.728 133.0 -87.8 -68.9 -21.5 10.9 15.6 -1.3 96 96 A G T <<5S+ 0 0 13 -4,-0.9 -19,-0.3 -3,-0.9 -3,-0.2 0.322 79.2 138.6 136.1 -8.6 13.3 14.8 -4.2 97 97 A A < - 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