==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 22-JUN-11 3ZS4 . COMPND 2 MOLECULE: PHOSPHORIBOSYL ISOMERASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR A.V.DUE,J.KUPER,A.GEERLOF,M.WILMANNS . 244 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10433.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 186 76.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 41 16.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 20 8.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 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 0.8 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 . 17 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 66 27.0 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 2 1 0 1 3 0 3 1 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 2 4 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 PARALLEL BRIDGES PER LADDER . 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 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 2 A M 0 0 214 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 130.7 3.3 -41.7 -17.8 2 3 A P - 0 0 37 0, 0.0 2,-0.2 0, 0.0 241,-0.1 -0.191 360.0 -83.7 -67.6 158.5 5.1 -42.0 -14.4 3 4 A L - 0 0 5 239,-0.4 2,-0.3 205,-0.1 218,-0.3 -0.408 47.4-128.2 -55.1 125.0 5.3 -39.2 -11.8 4 5 A I E -a 221 0A 38 216,-2.4 218,-2.5 -2,-0.2 2,-0.5 -0.599 18.6-141.8 -77.2 139.1 8.1 -36.8 -12.6 5 6 A L E -a 222 0A 4 -2,-0.3 42,-0.7 216,-0.2 41,-0.5 -0.897 15.1-172.2-105.7 133.0 10.6 -36.1 -9.8 6 7 A L E -a 223 0A 0 216,-2.7 218,-1.8 -2,-0.5 42,-0.2 -0.843 14.0-150.3-122.9 91.6 12.1 -32.7 -9.3 7 8 A P E -a 224 0A 0 0, 0.0 42,-2.5 0, 0.0 2,-0.3 -0.405 25.4-128.6 -54.2 134.2 14.8 -32.6 -6.7 8 9 A A E -b 49 0A 1 216,-2.5 2,-0.4 40,-0.2 42,-0.2 -0.668 23.2-170.7 -91.1 144.3 14.8 -29.1 -5.1 9 10 A V E -b 50 0A 0 40,-3.0 42,-2.8 -2,-0.3 2,-0.5 -0.914 9.6-172.0-129.9 102.3 17.7 -26.7 -4.7 10 11 A D E -bC 51 17A 24 7,-0.5 7,-2.6 -2,-0.4 2,-0.5 -0.877 16.5-145.7 -97.0 126.6 16.6 -23.8 -2.5 11 12 A V E +bC 52 16A 0 40,-3.1 42,-1.4 -2,-0.5 43,-1.1 -0.826 27.7 167.3-112.3 124.5 19.3 -21.2 -2.4 12 13 A V E > S- C 0 15A 10 3,-2.3 3,-2.1 -2,-0.5 21,-0.1 -0.985 82.3 -19.8-129.1 118.8 20.4 -18.9 0.4 13 14 A E T 3 S- 0 0 152 -2,-0.4 3,-0.1 1,-0.3 -1,-0.1 0.877 127.7 -51.6 51.8 44.9 23.7 -17.0 -0.1 14 15 A G T 3 S+ 0 0 17 1,-0.2 19,-2.4 18,-0.1 20,-0.3 0.452 116.5 114.8 75.5 0.9 24.9 -19.5 -2.7 15 16 A R E < S-CD 12 32A 96 -3,-2.1 -3,-2.3 17,-0.3 2,-0.6 -0.789 70.4-121.8-108.8 146.9 24.2 -22.5 -0.5 16 17 A A E +C 11 0A 0 15,-2.9 14,-3.0 -2,-0.3 2,-0.3 -0.770 47.8 169.9 -81.4 119.2 21.6 -25.3 -0.8 17 18 A V E -CD 10 29A 1 -7,-2.6 -7,-0.5 -2,-0.6 2,-0.3 -0.867 27.2-150.4-129.5 162.5 19.5 -25.1 2.3 18 19 A R E - D 0 28A 15 10,-2.4 10,-2.3 -2,-0.3 2,-0.3 -0.942 10.8-164.9-125.9 155.0 16.3 -26.5 3.8 19 20 A L - 0 0 16 -2,-0.3 2,-0.6 8,-0.2 207,-0.1 -0.917 24.1-121.7-129.3 158.0 13.9 -25.0 6.3 20 21 A V S > S- 0 0 42 3,-0.5 3,-2.0 -2,-0.3 155,-0.2 -0.935 96.0 -23.7 -98.0 116.0 11.1 -26.5 8.5 21 22 A Q T 3 S- 0 0 70 153,-2.7 -1,-0.2 -2,-0.6 154,-0.1 0.826 118.1 -67.5 48.8 37.2 7.9 -24.7 7.5 22 23 A G T 3 S+ 0 0 24 1,-0.2 2,-0.4 152,-0.1 -1,-0.3 0.583 90.0 152.5 66.8 13.6 10.0 -21.7 6.2 23 24 A K X - 0 0 120 -3,-2.0 3,-1.9 1,-0.1 -3,-0.5 -0.644 45.2-139.4 -89.4 134.7 11.3 -20.7 9.6 24 25 A A G > S+ 0 0 85 -2,-0.4 3,-1.0 1,-0.3 -1,-0.1 0.789 99.0 54.9 -55.2 -39.7 14.6 -18.9 9.9 25 26 A G G 3 S+ 0 0 88 1,-0.2 -1,-0.3 -5,-0.1 -2,-0.0 0.458 100.4 61.8 -78.0 -0.4 15.8 -20.6 13.0 26 27 A S G < S+ 0 0 31 -3,-1.9 -1,-0.2 -6,-0.1 -2,-0.2 0.283 71.5 141.2-107.3 7.1 15.4 -24.1 11.5 27 28 A Q < - 0 0 82 -3,-1.0 2,-0.4 -4,-0.1 -8,-0.2 -0.282 29.1-170.4 -64.7 129.6 17.8 -23.8 8.6 28 29 A T E -D 18 0A 51 -10,-2.3 -10,-2.4 -2,-0.0 2,-0.4 -0.937 13.7-144.2-112.9 143.6 20.0 -26.8 7.6 29 30 A E E -D 17 0A 89 -2,-0.4 -12,-0.2 -12,-0.2 3,-0.1 -0.887 18.5-178.1-117.1 142.3 22.8 -26.3 5.1 30 31 A Y E - 0 0 73 -14,-3.0 -13,-0.1 1,-0.5 2,-0.1 -0.169 49.2 -91.6-134.6 39.0 24.0 -28.8 2.4 31 32 A G E S- 0 0 22 -15,-0.1 -15,-2.9 4,-0.1 -1,-0.5 -0.317 77.0 -11.9 84.3-167.9 26.9 -27.2 0.5 32 33 A S E > -D 15 0A 22 -17,-0.2 4,-2.2 1,-0.1 -17,-0.3 -0.354 56.1-128.2 -72.3 146.6 27.0 -25.1 -2.6 33 34 A A H > S+ 0 0 0 -19,-2.4 4,-2.6 1,-0.2 5,-0.2 0.882 109.9 53.2 -58.0 -42.0 23.9 -24.8 -4.8 34 35 A V H > S+ 0 0 21 -20,-0.3 4,-2.7 2,-0.2 5,-0.3 0.933 109.5 47.1 -61.8 -46.0 25.9 -25.7 -7.9 35 36 A D H > S+ 0 0 110 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.891 112.7 50.4 -62.3 -41.1 27.2 -29.0 -6.3 36 37 A A H X S+ 0 0 12 -4,-2.2 4,-2.2 2,-0.2 5,-0.2 0.951 113.0 45.6 -60.1 -50.7 23.7 -29.9 -5.1 37 38 A A H X S+ 0 0 0 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.920 115.6 45.0 -60.0 -47.7 22.2 -29.3 -8.6 38 39 A L H X S+ 0 0 60 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.812 110.6 57.0 -66.7 -31.5 25.0 -31.2 -10.4 39 40 A G H X S+ 0 0 29 -4,-2.0 4,-1.6 -5,-0.3 -2,-0.2 0.920 107.8 44.8 -66.8 -46.6 24.8 -34.0 -7.8 40 41 A W H <>S+ 0 0 30 -4,-2.2 5,-2.3 2,-0.2 4,-0.2 0.883 112.7 53.1 -65.6 -36.1 21.1 -34.6 -8.4 41 42 A Q H ><5S+ 0 0 35 -4,-1.9 3,-1.8 3,-0.2 -2,-0.2 0.930 106.7 52.1 -61.0 -46.9 21.7 -34.5 -12.1 42 43 A R H 3<5S+ 0 0 226 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.867 105.9 55.4 -56.5 -38.4 24.4 -37.1 -11.8 43 44 A D T 3<5S- 0 0 72 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.465 132.0 -91.3 -76.8 -3.5 21.9 -39.3 -9.9 44 45 A G T < 5 + 0 0 39 -3,-1.8 -3,-0.2 -4,-0.2 -2,-0.1 0.501 62.4 167.7 111.1 8.1 19.5 -39.1 -12.8 45 46 A A < - 0 0 3 -5,-2.3 -1,-0.2 1,-0.2 3,-0.1 -0.257 21.6-165.9 -55.0 133.1 17.2 -36.1 -12.2 46 47 A E S S+ 0 0 109 -41,-0.5 30,-1.8 1,-0.2 2,-0.3 0.701 78.1 24.0 -85.4 -28.0 15.2 -35.1 -15.3 47 48 A W E - e 0 76A 20 -42,-0.7 2,-0.4 28,-0.2 30,-0.2 -0.957 63.4-153.7-136.5 151.2 14.3 -31.8 -13.7 48 49 A I E - e 0 77A 0 28,-2.0 30,-2.8 -2,-0.3 2,-0.9 -1.000 12.4-148.0-123.7 130.1 15.8 -29.5 -11.0 49 50 A H E -be 8 78A 15 -42,-2.5 -40,-3.0 -2,-0.4 2,-0.6 -0.864 24.3-169.9 -96.1 102.5 13.4 -27.2 -9.0 50 51 A L E -be 9 79A 0 28,-2.8 30,-2.2 -2,-0.9 2,-0.4 -0.867 4.1-173.8-107.6 119.8 15.8 -24.3 -8.4 51 52 A V E -be 10 80A 14 -42,-2.8 -40,-3.1 -2,-0.6 2,-1.1 -0.942 24.8-146.4-122.4 129.2 14.6 -21.6 -6.0 52 53 A D E > +b 11 0A 7 28,-2.8 4,-2.2 -2,-0.4 -40,-0.1 -0.804 21.5 178.6 -87.6 95.1 16.1 -18.2 -5.0 53 54 A L H > S+ 0 0 17 -42,-1.4 4,-2.2 -2,-1.1 6,-0.2 0.836 78.2 56.7 -68.0 -35.2 15.0 -18.1 -1.4 54 55 A D H 4>S+ 0 0 4 -43,-1.1 5,-2.5 2,-0.2 6,-0.7 0.932 111.2 43.9 -60.4 -45.8 16.7 -14.7 -0.8 55 56 A A H >45S+ 0 0 16 3,-0.2 3,-1.3 1,-0.2 -2,-0.2 0.908 112.0 52.8 -63.5 -43.4 14.7 -13.2 -3.6 56 57 A A H 3<5S+ 0 0 18 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.869 112.7 44.8 -58.4 -38.7 11.5 -14.9 -2.4 57 58 A F T 3<5S- 0 0 62 -4,-2.2 -1,-0.3 -5,-0.1 -2,-0.2 0.362 110.7-125.2 -88.2 2.2 12.1 -13.4 1.1 58 59 A G T < 5S+ 0 0 62 -3,-1.3 -3,-0.2 2,-0.2 -2,-0.1 0.743 81.1 111.9 62.0 28.3 12.9 -10.0 -0.5 59 60 A R S + 0 0 18 -2,-0.3 4,-2.5 1,-0.1 3,-0.3 0.016 49.9 127.4-118.7 22.3 21.3 -15.2 -6.1 63 64 A H H > + 0 0 50 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.847 68.3 49.1 -54.9 -46.5 20.4 -14.5 -9.7 64 65 A E H > S+ 0 0 148 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.909 114.2 46.3 -61.8 -42.1 23.9 -14.6 -11.2 65 66 A L H > S+ 0 0 48 -3,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.922 112.4 50.6 -63.6 -44.9 24.8 -17.9 -9.5 66 67 A L H X S+ 0 0 3 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.848 106.9 54.6 -62.5 -37.1 21.4 -19.4 -10.5 67 68 A A H X S+ 0 0 26 -4,-2.5 4,-2.2 -5,-0.2 -1,-0.2 0.894 109.0 48.5 -61.2 -42.1 22.1 -18.3 -14.1 68 69 A E H X S+ 0 0 84 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.918 110.5 50.8 -62.9 -46.2 25.4 -20.2 -14.0 69 70 A V H X S+ 0 0 1 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.936 111.2 47.5 -58.7 -49.6 23.8 -23.3 -12.5 70 71 A V H < S+ 0 0 12 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.918 112.5 51.3 -56.3 -44.5 21.1 -23.3 -15.3 71 72 A G H < S+ 0 0 62 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.848 111.3 46.7 -60.7 -37.3 23.9 -22.9 -17.8 72 73 A K H < S+ 0 0 107 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.788 96.2 88.6 -77.9 -31.5 25.9 -25.8 -16.4 73 74 A L < - 0 0 13 -4,-2.0 4,-0.1 -5,-0.2 -35,-0.1 -0.427 55.6-163.8 -72.2 141.6 23.0 -28.3 -16.2 74 75 A D S S+ 0 0 147 -2,-0.1 -1,-0.1 2,-0.1 -4,-0.0 0.744 72.6 71.2 -87.4 -31.0 22.1 -30.5 -19.2 75 76 A V S S- 0 0 41 1,-0.1 2,-0.2 -30,-0.1 -28,-0.2 -0.124 97.4 -75.1 -85.4-179.5 18.6 -31.3 -17.7 76 77 A Q E -e 47 0A 98 -30,-1.8 -28,-2.0 21,-0.1 2,-0.5 -0.536 41.1-153.7 -85.8 140.6 15.6 -29.1 -17.4 77 78 A V E -e 48 0A 3 -2,-0.2 22,-1.8 -30,-0.2 21,-1.1 -0.942 11.5-159.4-118.3 131.7 15.3 -26.4 -14.7 78 79 A E E -ef 49 99A 0 -30,-2.8 -28,-2.8 -2,-0.5 2,-0.4 -0.959 25.7-160.8-101.2 112.5 12.2 -24.9 -13.1 79 80 A L E +ef 50 100A 6 20,-2.4 22,-1.8 -2,-0.6 2,-0.3 -0.811 16.8 163.7-105.1 136.8 13.4 -21.6 -11.8 80 81 A S E +ef 51 101A 25 -30,-2.2 -28,-2.8 -2,-0.4 -24,-0.1 -0.952 18.4 93.6-147.1 162.4 11.6 -19.6 -9.0 81 82 A G S S+ 0 0 15 20,-0.6 3,-0.1 -2,-0.3 -25,-0.1 0.532 89.6 2.2 115.4 104.1 11.9 -16.8 -6.5 82 83 A G S S+ 0 0 25 1,-0.2 2,-1.2 -27,-0.1 3,-0.2 0.592 72.4 148.7 78.6 13.9 11.1 -13.1 -6.8 83 84 A I + 0 0 10 18,-0.3 22,-0.4 1,-0.2 20,-0.4 -0.687 19.0 130.5 -83.5 98.3 9.7 -13.2 -10.3 84 85 A R + 0 0 60 -2,-1.2 2,-0.3 1,-0.1 -1,-0.2 0.337 57.9 32.5-138.7 -0.6 7.1 -10.4 -10.0 85 86 A D S > S- 0 0 78 -3,-0.2 4,-2.6 1,-0.1 5,-0.2 -0.954 87.3 -90.8-154.0 174.0 7.6 -8.1 -13.0 86 87 A D H > S+ 0 0 75 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.847 121.9 49.8 -59.5 -37.1 8.6 -7.9 -16.6 87 88 A E H > S+ 0 0 159 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.950 114.0 43.0 -65.4 -51.3 12.3 -7.4 -15.8 88 89 A S H > S+ 0 0 31 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.828 114.6 51.9 -66.3 -34.0 12.6 -10.2 -13.3 89 90 A L H X S+ 0 0 2 -4,-2.6 4,-2.5 2,-0.2 5,-0.2 0.953 112.0 44.7 -64.8 -51.8 10.6 -12.5 -15.6 90 91 A A H X S+ 0 0 58 -4,-2.3 4,-2.2 -5,-0.2 -2,-0.2 0.865 112.2 52.9 -62.2 -37.2 12.8 -11.8 -18.6 91 92 A A H < S+ 0 0 36 -4,-2.3 4,-0.5 2,-0.2 -1,-0.2 0.897 110.2 48.2 -64.6 -40.8 16.0 -12.2 -16.5 92 93 A A H ><>S+ 0 0 4 -4,-1.9 3,-1.2 1,-0.2 5,-0.6 0.949 114.2 45.1 -63.4 -47.8 14.8 -15.6 -15.3 93 94 A L H ><5S+ 0 0 28 -4,-2.5 3,-2.2 1,-0.3 -2,-0.2 0.848 101.8 67.0 -67.4 -32.5 13.9 -16.8 -18.8 94 95 A A T 3<5S+ 0 0 87 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.628 85.2 72.3 -64.4 -14.6 17.2 -15.5 -20.2 95 96 A T T < 5S- 0 0 20 -3,-1.2 -1,-0.3 -4,-0.5 -2,-0.2 0.692 114.3-116.6 -67.3 -19.4 19.1 -18.1 -18.1 96 97 A G T < 5 + 0 0 62 -3,-2.2 -19,-0.2 -4,-0.2 -2,-0.1 0.609 57.8 161.8 86.6 16.7 17.7 -20.6 -20.6 97 98 A C < - 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