==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 04-JUN-12 4FGR . COMPND 2 MOLECULE: PHOSPHORIBOSYLAMINOIMIDAZOLE-SUCCINOCARBOXAMIDE S . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR L.W.-M.FUNG,M.E.JOHNSON,C.ABAD-ZAPATERO,N.W.WOLF . 468 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21907.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 350 74.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 115 24.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.9 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 0.2 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 . 44 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 117 25.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 2.6 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 1 1 1 3 0 0 0 0 2 0 0 0 0 0 2 0 0 1 0 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 5 2 9 3 4 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 2 2 1 1 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 1 A M 0 0 171 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 105.4 12.2 -24.2 0.5 2 2 A S + 0 0 131 14,-0.1 2,-0.2 2,-0.0 15,-0.0 -0.688 360.0 104.1-155.3 98.3 9.8 -25.9 3.0 3 3 A K - 0 0 90 -2,-0.2 2,-0.2 14,-0.0 14,-0.1 -0.823 62.7 -63.8-150.8-169.9 9.3 -25.0 6.7 4 4 A Q - 0 0 138 -2,-0.2 12,-2.0 1,-0.1 2,-0.2 -0.494 41.6-105.2-101.3 157.3 6.7 -23.2 8.9 5 5 A L E +A 15 0A 89 10,-0.2 10,-0.2 -2,-0.2 3,-0.1 -0.445 24.9 177.3 -80.3 138.1 5.4 -19.6 9.2 6 6 A I E S- 0 0 76 8,-2.2 2,-0.2 1,-0.3 9,-0.1 0.753 73.2 -18.9-109.2 -45.4 6.4 -17.4 12.2 7 7 A Y E -A 14 0A 138 7,-1.0 7,-1.9 2,-0.0 2,-0.5 -0.835 53.5-134.9-163.5 146.3 4.5 -14.3 11.0 8 8 A S E -A 13 0A 82 -2,-0.2 5,-0.2 5,-0.2 2,-0.1 -0.794 28.3-175.5 -90.4 127.8 2.9 -12.8 7.9 9 9 A G - 0 0 35 3,-1.9 -1,-0.0 -2,-0.5 -2,-0.0 -0.372 42.0-100.8-105.5-172.0 3.7 -9.1 7.2 10 10 A K S S+ 0 0 92 -2,-0.1 20,-0.1 1,-0.1 3,-0.1 0.802 122.1 14.8 -77.9 -31.4 2.4 -6.6 4.6 11 11 A A S S+ 0 0 20 1,-0.2 17,-3.4 18,-0.1 2,-0.4 0.637 127.3 45.3-112.1 -24.6 5.7 -7.1 2.7 12 12 A K E - B 0 27A 21 15,-0.2 -3,-1.9 2,-0.0 2,-0.6 -0.980 49.8-161.2-137.3 127.9 7.4 -10.2 4.1 13 13 A D E -AB 8 26A 28 13,-2.0 13,-2.1 -2,-0.4 2,-0.5 -0.925 25.6-155.3 -95.8 122.6 6.4 -13.7 5.1 14 14 A I E -AB 7 25A 22 -7,-1.9 -8,-2.2 -2,-0.6 -7,-1.0 -0.909 10.7-166.3-109.7 126.2 9.1 -15.0 7.5 15 15 A Y E -AB 5 24A 70 9,-2.9 9,-1.9 -2,-0.5 -10,-0.2 -0.567 17.7-110.4-106.9 167.2 9.7 -18.8 7.8 16 16 A T E - B 0 23A 36 -12,-2.0 2,-0.3 7,-0.2 7,-0.2 -0.445 23.7-155.5 -86.7 160.9 11.6 -21.0 10.2 17 17 A T - 0 0 32 5,-0.8 -13,-0.1 2,-0.2 5,-0.0 -0.820 36.9-104.1-119.8 176.5 14.8 -23.0 9.6 18 18 A E S S+ 0 0 158 -2,-0.3 2,-1.0 1,-0.1 3,-0.1 0.712 110.5 78.9 -63.2 -23.4 16.3 -26.1 11.2 19 19 A D S > S- 0 0 72 1,-0.2 3,-3.8 3,-0.1 -2,-0.2 -0.790 78.2-151.7 -92.5 97.2 18.6 -23.6 12.8 20 20 A E T 3 S+ 0 0 161 -2,-1.0 -1,-0.2 1,-0.3 -3,-0.1 0.747 95.5 51.2 -25.7 -47.7 16.6 -22.1 15.7 21 21 A N T 3 S+ 0 0 46 -3,-0.1 61,-4.0 60,-0.1 2,-0.4 0.513 99.2 77.5 -78.2 -12.4 18.7 -18.8 15.3 22 22 A L E < - C 0 81A 41 -3,-3.8 -5,-0.8 59,-0.3 2,-0.4 -0.855 56.5-169.3-112.3 146.8 18.1 -18.5 11.5 23 23 A I E -BC 16 80A 19 57,-4.1 57,-3.5 -2,-0.4 2,-0.6 -0.937 16.3-141.4-123.1 139.2 15.1 -17.1 9.7 24 24 A I E -BC 15 79A 17 -9,-1.9 -9,-2.9 -2,-0.4 2,-0.4 -0.946 21.0-151.1-106.7 117.4 14.4 -17.3 6.0 25 25 A S E -BC 14 78A 5 53,-2.1 53,-2.8 -2,-0.6 2,-0.5 -0.753 6.0-160.3 -90.7 134.3 12.7 -14.1 4.8 26 26 A T E -BC 13 77A 17 -13,-2.1 -13,-2.0 -2,-0.4 2,-0.5 -0.952 9.5-147.3-115.3 114.9 10.4 -14.1 1.8 27 27 A Y E -B 12 0A 2 49,-3.0 -15,-0.2 -2,-0.5 19,-0.1 -0.786 18.6-146.2 -88.6 122.6 9.7 -10.8 0.0 28 28 A K - 0 0 37 -17,-3.4 21,-0.1 -2,-0.5 -18,-0.0 -0.365 20.7-124.9 -88.7 163.9 6.2 -10.5 -1.4 29 29 A D S S+ 0 0 53 16,-0.2 13,-3.3 17,-0.1 2,-0.3 0.252 76.2 117.2 -85.5 11.7 4.8 -8.7 -4.6 30 30 A Q E -E 41 0B 29 11,-0.2 2,-0.4 -19,-0.2 11,-0.2 -0.626 45.4-169.1 -86.3 137.8 2.4 -6.8 -2.3 31 31 A A E -E 40 0B 1 9,-2.8 9,-2.6 -2,-0.3 2,-0.4 -0.994 5.5-167.4-128.2 128.1 2.4 -3.0 -1.9 32 32 A T E -E 39 0B 15 -2,-0.4 7,-0.3 7,-0.2 2,-0.3 -0.920 10.2-138.4-121.1 137.8 0.4 -1.2 0.8 33 33 A A > - 0 0 0 5,-4.2 4,-0.6 -2,-0.4 5,-0.2 -0.686 49.9 -45.6-106.4 154.9 -0.4 2.5 1.2 34 34 A F T 4 S+ 0 0 137 -2,-0.3 2,-3.1 1,-0.2 -2,-0.0 0.061 128.6 9.2 21.0-122.3 -0.5 4.8 4.2 35 35 A N T 4 S- 0 0 97 1,-0.2 -1,-0.2 92,-0.0 -2,-0.1 -0.278 121.4 -80.0 -77.1 61.2 -2.3 3.2 7.2 36 36 A G T 4 S+ 0 0 27 -2,-3.1 -1,-0.2 2,-0.1 -2,-0.2 0.465 100.7 133.5 57.0 3.1 -2.4 -0.2 5.5 37 37 A V < + 0 0 99 -4,-0.6 2,-0.4 -5,-0.1 -3,-0.1 0.925 60.6 23.5 -51.1 -81.4 -5.4 1.5 3.7 38 38 A K S S+ 0 0 87 -5,-0.2 -5,-4.2 2,-0.0 2,-0.3 -0.732 70.1 178.2 -95.3 138.8 -4.9 0.7 -0.0 39 39 A K E -E 32 0B 137 -2,-0.4 2,-0.3 -7,-0.3 -7,-0.2 -0.952 6.5-176.4-133.9 151.7 -2.9 -2.2 -1.4 40 40 A E E -E 31 0B 119 -9,-2.6 -9,-2.8 -2,-0.3 2,-0.6 -0.982 30.0-118.1-142.6 153.6 -2.1 -3.7 -4.8 41 41 A Q E -E 30 0B 130 -2,-0.3 2,-0.5 -11,-0.2 -11,-0.2 -0.847 33.7-177.1 -82.7 122.0 -0.3 -6.8 -6.2 42 42 A I > - 0 0 18 -13,-3.3 3,-1.0 -2,-0.6 4,-0.3 -0.968 23.0-128.1-124.7 115.5 2.6 -5.5 -8.2 43 43 A A T 3 S+ 0 0 79 -2,-0.5 178,-0.1 1,-0.2 -2,-0.0 -0.225 86.7 17.5 -63.6 150.5 4.6 -8.2 -10.0 44 44 A G T 3> S+ 0 0 29 1,-0.1 4,-3.0 4,-0.0 3,-0.3 0.038 90.8 113.2 81.8 -26.0 8.4 -8.3 -9.6 45 45 A K H <> S+ 0 0 0 -3,-1.0 4,-3.2 1,-0.2 5,-0.2 0.847 74.3 46.7 -45.9 -54.5 8.3 -6.1 -6.5 46 46 A G H > S+ 0 0 0 -4,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.906 116.5 45.6 -57.6 -43.3 9.5 -8.7 -4.0 47 47 A V H > S+ 0 0 32 -3,-0.3 4,-2.4 2,-0.2 5,-0.2 0.977 114.1 47.5 -62.9 -55.8 12.4 -9.8 -6.2 48 48 A L H X S+ 0 0 15 -4,-3.0 4,-1.8 1,-0.3 -2,-0.2 0.917 117.3 43.9 -49.3 -53.0 13.4 -6.2 -7.0 49 49 A N H X S+ 0 0 0 -4,-3.2 4,-2.4 -5,-0.3 -1,-0.3 0.836 108.3 59.3 -58.9 -39.4 13.2 -5.4 -3.3 50 50 A N H X S+ 0 0 0 -4,-2.7 4,-2.2 25,-0.3 -2,-0.2 0.878 107.8 43.7 -64.9 -42.6 15.0 -8.6 -2.4 51 51 A Q H X S+ 0 0 38 -4,-2.4 4,-3.0 24,-0.2 5,-0.2 0.918 112.7 52.3 -64.4 -46.0 18.1 -7.8 -4.4 52 52 A I H X S+ 0 0 6 -4,-1.8 4,-2.5 -5,-0.2 5,-0.2 0.960 114.3 42.7 -57.1 -47.9 18.3 -4.2 -3.2 53 53 A S H X S+ 0 0 0 -4,-2.4 4,-2.8 2,-0.2 5,-0.3 0.938 114.5 48.5 -66.0 -48.1 18.1 -5.2 0.4 54 54 A S H X S+ 0 0 6 -4,-2.2 4,-2.5 -5,-0.2 -1,-0.2 0.941 113.8 49.1 -57.6 -48.7 20.5 -8.1 0.1 55 55 A F H X S+ 0 0 47 -4,-3.0 4,-2.3 2,-0.2 -2,-0.2 0.878 115.2 41.9 -54.9 -48.4 23.0 -5.8 -1.8 56 56 A I H X S+ 0 0 0 -4,-2.5 4,-2.9 -5,-0.2 -2,-0.2 0.979 115.3 50.0 -67.3 -56.3 22.8 -2.9 0.7 57 57 A F H X S+ 0 0 2 -4,-2.8 4,-2.4 -5,-0.2 -2,-0.2 0.826 110.7 51.1 -44.6 -41.4 22.9 -5.2 3.7 58 58 A E H X S+ 0 0 113 -4,-2.5 4,-2.6 -5,-0.3 5,-0.3 0.990 109.1 48.9 -62.5 -59.1 26.0 -7.0 2.2 59 59 A K H X S+ 0 0 45 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.867 111.1 52.3 -45.6 -44.9 27.8 -3.7 1.7 60 60 A L H <>S+ 0 0 2 -4,-2.9 5,-2.0 2,-0.2 -1,-0.2 0.968 107.3 51.4 -55.0 -53.7 26.9 -2.8 5.3 61 61 A N H ><5S+ 0 0 58 -4,-2.4 3,-1.4 1,-0.2 -2,-0.2 0.899 111.8 46.8 -53.0 -42.0 28.4 -6.2 6.5 62 62 A V H 3<5S+ 0 0 121 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.882 110.4 52.9 -72.6 -31.8 31.6 -5.4 4.6 63 63 A A T 3<5S- 0 0 54 -4,-2.5 -1,-0.3 -5,-0.3 -2,-0.2 0.106 126.6-100.1 -88.3 22.0 31.7 -1.9 6.1 64 64 A G T < 5S+ 0 0 68 -3,-1.4 2,-0.5 1,-0.2 -3,-0.2 0.693 73.1 140.1 79.9 25.1 31.4 -3.3 9.6 65 65 A V < - 0 0 10 -5,-2.0 2,-0.3 -8,-0.1 -1,-0.2 -0.868 52.9-125.0 -98.4 129.8 27.7 -2.9 10.5 66 66 A A + 0 0 40 -2,-0.5 123,-1.6 121,-0.1 2,-0.3 -0.619 44.9 163.9 -66.7 131.9 26.2 -5.8 12.5 67 67 A T B -f 189 0C 6 -2,-0.3 123,-0.2 121,-0.2 14,-0.1 -0.914 52.2-112.1-144.8 179.3 23.1 -7.1 10.6 68 68 A H S S+ 0 0 11 121,-1.5 13,-2.5 -2,-0.3 2,-0.4 0.386 78.2 116.8 -90.5 5.8 20.7 -10.0 10.3 69 69 A F E +D 80 0A 19 120,-0.2 11,-0.2 11,-0.2 -2,-0.2 -0.601 22.8 153.2 -89.7 132.9 22.0 -10.8 6.8 70 70 A V E - 0 0 58 9,-2.0 2,-0.3 1,-0.4 -1,-0.2 0.747 66.5 -38.8-114.5 -54.7 23.6 -14.1 6.0 71 71 A E E -D 79 0A 107 8,-1.0 8,-2.9 0, 0.0 2,-0.6 -0.971 53.7 -96.7-167.8 158.6 23.0 -14.6 2.2 72 72 A K E -D 78 0A 76 -2,-0.3 6,-0.3 6,-0.2 3,-0.1 -0.814 29.7-169.1 -87.0 123.2 20.4 -14.2 -0.5 73 73 A L - 0 0 82 4,-0.9 2,-0.2 -2,-0.6 5,-0.2 0.889 57.5 -50.7 -79.0 -44.7 18.7 -17.6 -1.0 74 74 A S S S- 0 0 42 3,-2.3 -1,-0.2 -27,-0.0 0, 0.0 -0.843 78.3 -46.8-165.6-152.9 16.9 -16.7 -4.3 75 75 A D S S+ 0 0 102 -2,-0.2 -25,-0.3 1,-0.2 -24,-0.2 0.885 134.8 18.8 -59.8 -39.8 14.7 -14.3 -6.1 76 76 A T S S+ 0 0 43 -26,-0.1 -49,-3.0 -27,-0.1 2,-0.3 0.494 118.9 63.2-118.3 -11.3 12.2 -14.0 -3.4 77 77 A E E +C 26 0A 16 -51,-0.2 -3,-2.3 2,-0.0 -4,-0.9 -0.868 44.8 177.5-129.3 150.8 14.1 -15.2 -0.3 78 78 A Q E -CD 25 72A 0 -53,-2.8 -53,-2.1 -2,-0.3 2,-0.4 -0.955 30.1-117.2-139.8 161.4 17.0 -14.4 1.9 79 79 A L E +CD 24 71A 29 -8,-2.9 -9,-2.0 -2,-0.3 -8,-1.0 -0.858 36.4 177.6-101.0 136.4 18.5 -16.0 5.0 80 80 A N E -CD 23 69A 1 -57,-3.5 -57,-4.1 -2,-0.4 2,-0.3 -0.968 34.3-105.2-138.9 148.5 18.5 -13.9 8.1 81 81 A K E -C 22 0A 78 -13,-2.5 -59,-0.3 -2,-0.3 2,-0.2 -0.581 45.0-112.6 -68.3 132.3 19.5 -14.2 11.8 82 82 A K - 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0 0 0 11,-0.2 4,-1.2 -2,-0.2 3,-1.2 -0.961 51.8 -20.8-165.6 155.6 9.7 15.2 3.0 98 98 A G H 3> S+ 0 0 14 -2,-0.3 4,-2.2 1,-0.2 5,-0.1 -0.012 123.9 18.7 49.6-113.4 6.2 13.8 3.8 99 99 A S H 3> S+ 0 0 51 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.886 128.7 47.5 -65.5 -40.4 5.4 13.6 7.5 100 100 A F H <> S+ 0 0 1 -3,-1.2 4,-2.1 1,-0.2 6,-0.3 0.924 113.3 50.9 -65.7 -44.9 8.1 16.1 8.7 101 101 A S H X>S+ 0 0 16 -4,-1.2 4,-1.1 2,-0.2 5,-1.0 0.905 112.0 49.2 -50.8 -42.6 6.9 18.3 5.9 102 102 A K H <5S+ 0 0 179 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.935 113.5 41.6 -66.6 -52.3 3.3 17.8 7.3 103 103 A R H <5S+ 0 0 47 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.853 122.7 38.7 -67.6 -34.9 3.9 18.5 10.9 104 104 A F H <5S- 0 0 19 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.537 102.6-128.3-104.4 -3.0 6.1 21.4 10.4 105 105 A G T <5 + 0 0 54 -4,-1.1 2,-0.3 1,-0.2 -3,-0.2 0.774 63.3 121.0 70.6 28.6 4.3 22.9 7.5 106 106 A V < - 0 0 64 -5,-1.0 -1,-0.2 -6,-0.3 -2,-0.1 -0.852 63.0 -78.8-124.3 165.1 7.2 23.3 5.1 107 107 A D > - 0 0 120 -2,-0.3 3,-0.8 1,-0.1 2,-0.4 -0.074 38.6-108.3 -60.2 146.6 8.1 22.0 1.6 108 108 A E T 3 S+ 0 0 86 1,-0.2 -11,-0.2 -13,-0.0 -1,-0.1 -0.665 99.9 47.5 -65.3 123.0 9.5 18.7 0.6 109 109 A G T 3 + 0 0 24 -13,-2.4 2,-0.5 -2,-0.4 -1,-0.2 0.369 65.0 130.7 131.0 -3.4 13.1 19.3 -0.4 110 110 A I < - 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