==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 11-AUG-10 3ODG . COMPND 2 MOLECULE: XANTHOSINE PHOSPHORYLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: YERSINIA PSEUDOTUBERCULOSIS; . AUTHOR J.KIM,U.A.RAMAGOPAL,S.K.BURLEY,S.C.ALMO,NEW YORK SGX RESEARC . 273 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12101.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 190 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 35 12.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 22 8.1 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 . 1 0.4 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 . 19 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 71 26.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.8 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 2 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 1 1 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 13 A D >> 0 0 172 0, 0.0 3,-1.0 0, 0.0 4,-0.6 0.000 360.0 360.0 360.0 -21.7 -39.4 -14.9 21.9 2 14 A F G >4 + 0 0 86 1,-0.2 3,-1.0 2,-0.2 0, 0.0 0.862 360.0 58.4 -56.4 -36.5 -38.5 -16.4 18.5 3 15 A N G 34 S+ 0 0 57 1,-0.2 -1,-0.2 2,-0.1 4,-0.2 0.767 101.7 53.0 -71.2 -22.9 -38.8 -12.9 17.1 4 16 A E G X> S+ 0 0 74 -3,-1.0 4,-1.6 1,-0.2 3,-0.9 0.560 81.2 95.3 -85.7 -12.4 -36.1 -11.4 19.4 5 17 A L H S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.852 106.0 52.0 -61.7 -33.2 -31.7 -11.9 15.8 7 19 A F H <> S+ 0 0 77 -3,-0.9 4,-2.0 -4,-0.2 -2,-0.2 0.897 112.7 45.8 -66.3 -38.4 -31.2 -8.9 18.2 8 20 A Q H X S+ 0 0 93 -4,-1.6 4,-2.0 2,-0.2 -1,-0.2 0.876 110.8 53.5 -71.4 -34.6 -29.6 -11.4 20.7 9 21 A A H X S+ 0 0 0 -4,-2.7 4,-2.9 -5,-0.2 5,-0.2 0.921 109.1 49.1 -63.2 -46.4 -27.5 -12.9 17.9 10 22 A V H X S+ 0 0 14 -4,-2.4 4,-3.0 1,-0.2 5,-0.2 0.935 110.5 49.2 -58.8 -46.8 -26.2 -9.5 17.0 11 23 A K H X S+ 0 0 148 -4,-2.0 4,-1.4 1,-0.2 -1,-0.2 0.881 114.1 47.3 -61.2 -38.9 -25.3 -8.6 20.6 12 24 A Y H X S+ 0 0 63 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.938 113.6 45.7 -68.3 -49.1 -23.5 -12.0 20.9 13 25 A I H X S+ 0 0 2 -4,-2.9 4,-2.3 1,-0.2 -2,-0.2 0.910 111.6 52.9 -61.7 -41.3 -21.6 -11.7 17.6 14 26 A Q H < S+ 0 0 102 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.837 109.8 48.8 -65.3 -32.6 -20.6 -8.1 18.4 15 27 A K H < S+ 0 0 148 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.851 112.3 47.6 -73.0 -35.8 -19.2 -9.1 21.8 16 28 A I H < S+ 0 0 72 -4,-1.8 -2,-0.2 1,-0.3 -1,-0.2 0.851 129.5 21.5 -75.8 -34.1 -17.2 -12.0 20.3 17 29 A K S >< S- 0 0 21 -4,-2.3 3,-1.7 -5,-0.2 -1,-0.3 -0.569 83.1-164.0-136.1 71.3 -15.7 -9.9 17.5 18 30 A P T 3 S+ 0 0 104 0, 0.0 3,-0.1 0, 0.0 -3,-0.1 -0.257 74.4 19.7 -58.6 134.9 -15.9 -6.2 18.5 19 31 A G T 3 S+ 0 0 56 1,-0.3 2,-0.1 -5,-0.1 -5,-0.1 0.053 84.5 137.9 100.2 -24.4 -15.4 -3.9 15.6 20 32 A F < - 0 0 31 -3,-1.7 -1,-0.3 -6,-0.2 -3,-0.1 -0.316 28.9-175.3 -72.0 131.0 -16.2 -6.3 12.8 21 33 A K - 0 0 158 -3,-0.1 83,-0.1 -2,-0.1 -1,-0.1 -0.831 13.9-151.6-126.4 88.1 -18.4 -4.9 10.1 22 34 A P - 0 0 6 0, 0.0 53,-0.2 0, 0.0 3,-0.1 -0.372 14.0-172.7 -66.2 143.9 -19.4 -7.5 7.5 23 35 A Q S S+ 0 0 68 51,-2.8 83,-3.0 1,-0.3 84,-0.8 0.743 72.4 26.3-100.0 -37.1 -20.1 -6.4 3.9 24 36 A I E -ab 75 107A 0 50,-1.5 52,-1.7 81,-0.2 2,-0.3 -0.997 66.7-148.7-134.6 137.0 -21.4 -9.7 2.4 25 37 A A E -ab 76 108A 0 82,-2.5 84,-3.2 -2,-0.4 2,-0.4 -0.794 15.6-163.1 -98.6 147.0 -23.1 -12.6 4.0 26 38 A F E -ab 77 109A 0 50,-2.5 52,-3.2 -2,-0.3 2,-0.5 -0.975 16.5-158.3-125.7 145.4 -22.7 -16.2 2.7 27 39 A I E -ab 78 110A 0 82,-2.1 84,-1.4 -2,-0.4 2,-0.7 -0.995 21.8-154.2-113.3 120.6 -24.6 -19.4 3.1 28 40 A L E +a 79 0A 3 50,-3.1 52,-1.5 -2,-0.5 3,-0.1 -0.874 17.3 176.6-102.4 111.1 -22.2 -22.2 2.3 29 41 A G >> - 0 0 14 -2,-0.7 3,-1.6 1,-0.2 4,-0.6 -0.079 48.7 -24.2 -93.8-157.6 -23.8 -25.5 1.1 30 42 A S T 34 S+ 0 0 38 1,-0.2 -1,-0.2 2,-0.2 202,-0.1 -0.203 129.1 9.4 -61.1 132.2 -22.3 -28.7 -0.1 31 43 A G T 34 S+ 0 0 34 -3,-0.1 -1,-0.2 1,-0.1 3,-0.2 0.098 117.4 74.3 92.3 -21.5 -18.7 -28.5 -1.6 32 44 A L T X4 + 0 0 3 -3,-1.6 3,-1.8 1,-0.2 4,-0.3 0.496 59.9 96.3-107.6 2.3 -18.3 -25.0 -0.5 33 45 A G G >< S+ 0 0 16 -4,-0.6 3,-1.7 1,-0.3 4,-0.2 0.865 77.9 65.3 -51.7 -36.3 -17.8 -25.4 3.3 34 46 A D G > S+ 0 0 110 1,-0.3 3,-1.9 -3,-0.2 4,-0.3 0.610 76.2 84.3 -69.5 -16.1 -14.0 -25.3 2.7 35 47 A L G X S+ 0 0 7 -3,-1.8 3,-1.6 1,-0.3 4,-0.3 0.774 78.3 69.2 -55.1 -25.8 -14.1 -21.7 1.5 36 48 A V G X S+ 0 0 7 -3,-1.7 3,-1.2 -4,-0.3 -1,-0.3 0.780 84.8 68.9 -65.9 -23.3 -13.9 -20.7 5.2 37 49 A D G < S+ 0 0 118 -3,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.728 95.6 56.1 -65.2 -21.3 -10.4 -22.0 5.3 38 50 A Q G < S+ 0 0 97 -3,-1.6 33,-0.3 -4,-0.3 -1,-0.2 0.573 82.6 105.3 -89.2 -9.1 -9.4 -19.0 3.1 39 51 A I < - 0 0 6 -3,-1.2 3,-0.3 -4,-0.3 2,-0.2 -0.477 57.6-155.1 -72.1 133.3 -10.8 -16.4 5.5 40 52 A T E S+C 69 0A 86 29,-2.8 29,-2.4 1,-0.2 3,-0.1 -0.686 73.0 26.0-105.2 169.7 -8.1 -14.5 7.4 41 53 A N E S+ 0 0 107 -2,-0.2 -1,-0.2 27,-0.2 2,-0.2 0.918 97.1 178.2 46.0 46.4 -8.4 -12.7 10.7 42 54 A D E - 0 0 86 -3,-0.3 2,-0.4 26,-0.1 26,-0.2 -0.502 32.2-168.8 -93.3 148.2 -11.1 -15.2 11.3 43 55 A T E -C 67 0A 36 24,-2.4 24,-3.0 -2,-0.2 2,-0.4 -0.999 12.2-156.0-126.8 136.7 -13.4 -16.0 14.2 44 56 A T E -C 66 0A 69 -2,-0.4 2,-0.4 22,-0.2 22,-0.2 -0.924 8.2-172.1-119.2 130.5 -15.5 -19.1 14.3 45 57 A I E -C 65 0A 7 20,-2.8 20,-3.0 -2,-0.4 2,-0.2 -0.982 23.4-125.8-124.9 126.8 -18.7 -19.5 16.3 46 58 A S E > -C 64 0A 46 -2,-0.4 3,-2.1 18,-0.2 4,-0.4 -0.467 18.9-129.8 -67.7 137.8 -20.7 -22.7 16.8 47 59 A Y G > S+ 0 0 5 16,-2.4 3,-1.5 1,-0.3 6,-0.4 0.835 106.9 69.1 -56.9 -32.6 -24.3 -22.4 15.8 48 60 A A G 3 S+ 0 0 63 15,-0.4 -1,-0.3 1,-0.3 4,-0.1 0.770 101.2 47.6 -51.9 -29.4 -25.2 -23.9 19.2 49 61 A D G < S+ 0 0 91 -3,-2.1 -1,-0.3 2,-0.1 -2,-0.2 0.482 96.0 82.1 -95.8 -4.9 -23.9 -20.7 20.8 50 62 A I S X S- 0 0 5 -3,-1.5 3,-2.2 -4,-0.4 -41,-0.1 -0.887 85.0-117.7-107.7 117.1 -25.7 -18.2 18.6 51 63 A P T 3 S+ 0 0 35 0, 0.0 -42,-0.2 0, 0.0 -2,-0.1 -0.231 95.7 9.6 -52.3 129.1 -29.4 -17.4 19.4 52 64 A G T 3 S+ 0 0 27 1,-0.3 43,-0.2 -4,-0.1 -4,-0.1 0.273 93.0 128.8 89.1 -8.2 -31.7 -18.4 16.7 53 65 A F < - 0 0 13 -3,-2.2 -1,-0.3 -6,-0.4 2,-0.1 -0.434 66.3 -96.0 -83.7 152.8 -29.2 -20.4 14.5 54 66 A P - 0 0 11 0, 0.0 2,-0.5 0, 0.0 9,-0.4 -0.413 31.0-160.6 -73.0 139.9 -30.1 -23.9 13.4 55 67 A V - 0 0 63 -2,-0.1 7,-0.1 7,-0.1 27,-0.0 -0.968 19.6-130.7-120.1 118.5 -28.8 -26.9 15.4 56 68 A S - 0 0 40 -2,-0.5 4,-0.1 1,-0.1 6,-0.1 -0.153 6.3-135.1 -62.3 154.3 -28.8 -30.2 13.5 57 69 A S S S+ 0 0 125 4,-0.1 2,-0.7 2,-0.1 -1,-0.1 0.576 81.9 95.9 -84.5 -11.8 -30.3 -33.3 15.0 58 70 A V S > S- 0 0 82 3,-0.1 3,-2.2 1,-0.1 -2,-0.1 -0.757 85.8-116.9 -88.0 116.0 -27.3 -35.3 13.9 59 71 A H T 3 S+ 0 0 188 -2,-0.7 -2,-0.1 1,-0.3 -1,-0.1 -0.227 96.7 9.8 -51.4 125.1 -24.7 -35.6 16.6 60 72 A G T 3 S+ 0 0 70 -4,-0.1 -1,-0.3 1,-0.0 -3,-0.0 0.464 104.1 94.8 86.5 2.2 -21.4 -33.9 15.6 61 73 A H < + 0 0 138 -3,-2.2 2,-0.2 -5,-0.1 -3,-0.1 -0.014 46.4 137.4-119.3 32.3 -22.8 -32.2 12.5 62 74 A A - 0 0 52 1,-0.1 -7,-0.1 -6,-0.1 -5,-0.0 -0.485 49.7-121.5 -75.5 146.2 -23.7 -28.8 13.9 63 75 A G - 0 0 16 -9,-0.4 -16,-2.4 -2,-0.2 -15,-0.4 -0.139 19.1-143.1 -85.3-179.6 -22.7 -25.8 11.7 64 76 A E E -CD 46 79A 68 15,-1.6 15,-3.1 -18,-0.3 2,-0.5 -0.995 9.6-133.0-147.6 145.1 -20.6 -22.8 12.4 65 77 A L E -CD 45 78A 0 -20,-3.0 -20,-2.8 -2,-0.3 2,-0.5 -0.910 22.8-160.9 -98.8 126.8 -20.5 -19.1 11.5 66 78 A V E -CD 44 77A 0 11,-2.6 11,-2.8 -2,-0.5 2,-0.4 -0.949 5.4-169.6-116.4 123.0 -17.1 -17.8 10.3 67 79 A L E +CD 43 76A 0 -24,-3.0 -24,-2.4 -2,-0.5 2,-0.3 -0.944 35.3 85.1-114.7 131.3 -16.3 -14.1 10.4 68 80 A G E S- D 0 75A 0 7,-2.0 7,-3.1 -2,-0.4 2,-0.4 -0.988 73.2 -47.6 172.3-161.4 -13.3 -12.6 8.7 69 81 A D E -CD 40 74A 55 -29,-2.4 -29,-2.8 -2,-0.3 2,-0.4 -0.862 40.8-178.5-109.0 129.7 -11.8 -11.1 5.6 70 82 A L E > S- D 0 73A 2 3,-2.7 3,-1.9 -2,-0.4 -31,-0.1 -0.979 72.5 -23.9-129.4 114.5 -12.0 -13.0 2.2 71 83 A C T 3 S- 0 0 39 -2,-0.4 202,-0.2 -33,-0.3 -1,-0.1 0.828 128.7 -46.8 53.3 37.5 -10.4 -11.5 -0.9 72 84 A G T 3 S+ 0 0 59 1,-0.2 -1,-0.3 201,-0.1 -3,-0.0 0.464 119.3 107.2 86.9 3.9 -10.5 -8.0 0.6 73 85 A V E < - 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0 0 31 -2,-0.3 3,-1.8 1,-0.1 5,-0.4 -0.929 27.8-119.4-125.0 151.8 -33.7 -27.0 5.9 84 96 A F G > >S+ 0 0 46 127,-0.5 3,-2.0 -2,-0.3 5,-0.5 0.855 110.9 66.2 -51.6 -39.3 -37.5 -27.4 5.8 85 97 A Y G 3 5S+ 0 0 91 126,-0.3 -1,-0.3 1,-0.3 5,-0.1 0.684 82.6 76.9 -67.0 -11.9 -37.0 -31.2 6.0 86 98 A E G < 5S- 0 0 56 -3,-1.8 -1,-0.3 3,-0.1 -2,-0.2 0.678 107.0-120.1 -69.5 -15.0 -35.6 -30.8 9.5 87 99 A G T < 5S+ 0 0 68 -3,-2.0 -2,-0.1 -4,-0.2 -3,-0.1 0.647 84.8 109.6 90.3 15.5 -39.1 -30.3 10.8 88 100 A K T 5S- 0 0 121 -5,-0.4 3,-0.3 1,-0.4 -4,-0.1 0.293 83.6-111.1-103.9 10.5 -38.8 -26.8 12.4 89 101 A G > < - 0 0 28 -5,-0.5 3,-1.1 1,-0.2 -1,-0.4 -0.239 41.6 -58.4 91.8 177.8 -40.9 -25.3 9.7 90 102 A M G > S+ 0 0 12 1,-0.2 3,-0.5 49,-0.2 -1,-0.2 0.648 124.0 69.4 -72.8 -15.8 -40.3 -22.9 6.8 91 103 A S G >> + 0 0 36 -3,-0.3 3,-1.6 1,-0.2 4,-0.7 0.333 62.6 110.0 -85.0 9.7 -39.0 -20.2 9.2 92 104 A I G <4 S+ 0 0 15 -3,-1.1 -1,-0.2 1,-0.3 -2,-0.1 0.750 86.4 37.2 -61.6 -22.3 -35.8 -22.2 10.1 93 105 A M G <> S+ 0 0 0 -3,-0.5 4,-2.2 2,-0.1 -1,-0.3 0.431 93.4 90.7-106.5 5.1 -33.6 -19.7 8.1 94 106 A T H <> S+ 0 0 3 -3,-1.6 4,-2.5 2,-0.2 5,-0.2 0.936 86.9 45.7 -72.6 -46.5 -35.5 -16.5 9.0 95 107 A N H X S+ 0 0 0 -4,-0.7 4,-2.2 -43,-0.2 -1,-0.2 0.943 112.9 50.1 -65.2 -41.0 -33.6 -15.5 12.1 96 108 A P H > S+ 0 0 1 0, 0.0 4,-2.1 0, 0.0 -2,-0.2 0.943 112.4 48.1 -60.0 -41.5 -30.2 -16.1 10.5 97 109 A V H X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.914 111.0 50.0 -66.3 -38.9 -31.1 -14.0 7.5 98 110 A R H X S+ 0 0 9 -4,-2.5 4,-2.7 1,-0.2 -1,-0.2 0.823 107.2 56.4 -66.7 -33.0 -32.4 -11.2 9.8 99 111 A T H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.921 105.3 49.9 -63.6 -43.8 -29.1 -11.4 11.6 100 112 A F H <>S+ 0 0 0 -4,-2.1 5,-2.0 1,-0.2 4,-0.3 0.911 112.4 50.1 -55.9 -45.7 -27.2 -10.8 8.4 101 113 A K H ><5S+ 0 0 83 -4,-2.0 3,-1.5 1,-0.2 -2,-0.2 0.952 111.9 44.2 -60.3 -51.4 -29.5 -7.8 7.8 102 114 A L H 3<5S+ 0 0 65 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.790 106.0 62.2 -67.1 -29.6 -29.0 -6.3 11.3 103 115 A M T 3<5S- 0 0 20 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.549 120.2-109.6 -70.0 -10.1 -25.2 -6.9 11.1 104 116 A G T < 5 + 0 0 51 -3,-1.5 -3,-0.2 -4,-0.3 -2,-0.1 0.588 55.2 166.5 93.9 10.9 -25.2 -4.5 8.1 105 117 A C < - 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