==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 15-NOV-11 3UN2 . COMPND 2 MOLECULE: PHOSPHOPENTOMUTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS; . AUTHOR T.M.IVERSON,W.R.BIRMINGHAM,T.D.PANOSIAN,D.P.NANNEMANN,B.O.BA . 1171 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 45560.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 808 69.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 133 11.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 88 7.5 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 . 6 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 3 0.3 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 . 82 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 122 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 292 24.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 34 2.9 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 8 1 3 4 6 0 0 6 3 1 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 7 0 3 1 5 3 6 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 . 9 0 8 4 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 3 0 0 3 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 2 A N 0 0 118 0, 0.0 375,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 139.3 -21.4 13.8 -2.4 2 3 A K + 0 0 94 373,-0.5 2,-0.4 1,-0.2 374,-0.1 0.933 360.0 27.3 -65.2 -46.9 -20.4 11.9 -5.5 3 4 A Y - 0 0 6 372,-0.1 -1,-0.2 1,-0.1 316,-0.2 -0.958 61.8-162.3-117.4 135.6 -18.0 9.7 -3.5 4 5 A K S S+ 0 0 60 314,-2.2 271,-1.7 -2,-0.4 2,-0.4 0.821 84.5 23.4 -77.7 -36.9 -18.4 9.0 0.2 5 6 A R E -ab 275 319A 8 313,-1.3 315,-2.3 269,-0.2 2,-0.5 -0.998 64.2-162.5-135.2 134.6 -14.7 7.9 0.5 6 7 A I E -ab 276 320A 0 269,-2.4 271,-2.7 -2,-0.4 2,-0.7 -0.982 7.0-158.7-116.5 127.1 -11.7 8.7 -1.6 7 8 A F E -ab 277 321A 1 313,-3.3 315,-3.3 -2,-0.5 2,-0.6 -0.918 11.2-169.1-105.8 110.0 -8.6 6.4 -1.3 8 9 A L E -ab 278 322A 0 269,-3.1 271,-3.1 -2,-0.7 2,-0.5 -0.895 1.8-170.5-107.7 121.8 -5.5 8.3 -2.4 9 10 A V E -ab 279 323A 2 313,-3.4 315,-2.6 -2,-0.6 2,-0.7 -0.950 7.5-163.4-116.3 117.7 -2.3 6.2 -2.9 10 11 A V E -ab 280 324A 0 269,-3.1 271,-2.9 -2,-0.5 2,-0.9 -0.910 7.9-157.1 -96.9 115.1 1.0 7.9 -3.5 11 12 A M E > -a 281 0A 0 313,-3.1 3,-1.3 -2,-0.7 315,-0.5 -0.856 35.9-125.6 -85.3 111.2 3.6 5.4 -4.9 12 13 A D T 3 S- 0 0 0 269,-2.1 273,-0.2 -2,-0.9 3,-0.1 -0.506 79.6 -5.3 -77.0 122.9 6.4 7.5 -3.7 13 14 A S T 3 S+ 0 0 0 -2,-0.3 2,-2.1 1,-0.2 316,-0.8 0.417 85.5 142.2 82.6 3.3 8.9 8.4 -6.5 14 15 A V < + 0 0 2 -3,-1.3 314,-0.2 314,-0.2 -1,-0.2 -0.451 30.6 179.0 -82.2 75.5 7.2 6.2 -9.1 15 16 A G - 0 0 0 -2,-2.1 18,-2.3 328,-0.1 328,-0.2 -0.335 29.4-148.5 -80.5 158.5 7.7 8.5 -12.1 16 17 A I - 0 0 1 326,-2.7 327,-0.1 1,-0.4 -1,-0.1 -0.045 65.8 -46.6-122.3 31.1 6.6 7.9 -15.7 17 18 A G S S- 0 0 10 325,-0.3 325,-2.7 2,-0.0 -1,-0.4 -0.103 81.1 -45.3 119.4 150.9 9.3 9.7 -17.7 18 19 A E B -I 341 0B 77 12,-1.8 323,-0.3 323,-0.3 10,-0.1 -0.018 55.8-127.2 -47.3 135.7 11.1 13.0 -17.9 19 20 A A > - 0 0 6 321,-1.7 3,-2.0 1,-0.1 4,-0.2 -0.355 29.0-100.9 -76.9 163.0 9.1 16.2 -17.5 20 21 A P T 3 S+ 0 0 82 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.759 125.0 45.1 -56.7 -26.0 9.2 19.1 -20.1 21 22 A D T > S+ 0 0 36 1,-0.2 3,-0.7 2,-0.1 4,-0.5 0.089 75.9 115.4-107.0 23.2 11.5 21.0 -17.6 22 23 A A G X > + 0 0 0 -3,-2.0 5,-2.5 1,-0.2 3,-1.3 0.817 64.4 68.7 -61.4 -32.1 13.8 18.1 -16.8 23 24 A E G > 5S+ 0 0 141 -3,-0.3 3,-1.6 1,-0.3 -1,-0.2 0.875 91.0 60.6 -57.4 -41.0 16.9 19.7 -18.4 24 25 A Q G < 5S+ 0 0 155 -3,-0.7 -1,-0.3 1,-0.3 -2,-0.2 0.761 110.3 42.6 -53.4 -30.4 17.0 22.5 -15.6 25 26 A F G < 5S- 0 0 57 -3,-1.3 -1,-0.3 -4,-0.5 -2,-0.2 0.401 117.2-109.4 -98.3 -2.6 17.5 19.7 -13.0 26 27 A G T < 5S+ 0 0 53 -3,-1.6 -3,-0.2 -4,-0.4 -2,-0.1 0.807 83.2 127.0 71.3 32.3 20.0 17.6 -15.0 27 28 A D > < + 0 0 4 -5,-2.5 3,-1.9 -6,-0.1 -4,-0.2 0.156 20.1 140.0-112.0 18.7 17.3 15.0 -15.4 28 29 A L T 3 S+ 0 0 97 -6,-0.3 -7,-0.0 1,-0.2 -9,-0.0 -0.386 73.8 24.1 -59.8 137.8 17.2 14.5 -19.2 29 30 A G T 3 S+ 0 0 40 1,-0.3 -1,-0.2 304,-0.0 2,-0.2 0.263 87.2 144.5 90.7 -11.1 16.8 10.8 -20.0 30 31 A S < + 0 0 1 -3,-1.9 -12,-1.8 310,-0.1 -1,-0.3 -0.427 11.6 157.1 -73.4 132.1 15.1 10.0 -16.7 31 32 A D > - 0 0 20 -14,-0.3 4,-2.4 -2,-0.2 5,-0.3 -0.725 15.9-174.4-156.8 91.2 12.3 7.4 -16.7 32 33 A T H > S+ 0 0 0 -2,-0.2 4,-2.0 2,-0.2 5,-0.2 0.976 86.2 31.4 -60.5 -64.8 11.6 5.6 -13.4 33 34 A I H > S+ 0 0 3 -18,-2.3 4,-3.0 1,-0.2 -1,-0.2 0.903 121.1 52.6 -62.3 -41.1 9.1 2.9 -14.4 34 35 A G H > S+ 0 0 4 2,-0.2 4,-1.9 -19,-0.2 26,-0.3 0.887 110.3 45.1 -65.0 -42.8 10.5 2.5 -17.9 35 36 A H H X S+ 0 0 45 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.880 114.5 49.8 -70.1 -37.3 14.1 1.9 -16.9 36 37 A I H X S+ 0 0 0 -4,-2.0 4,-2.5 -5,-0.3 -2,-0.2 0.942 108.8 52.4 -62.1 -48.1 12.9 -0.5 -14.2 37 38 A A H <>S+ 0 0 0 -4,-3.0 5,-3.0 1,-0.2 4,-0.3 0.892 110.6 48.2 -55.1 -41.6 10.8 -2.3 -16.8 38 39 A E H ><5S+ 0 0 126 -4,-1.9 3,-1.4 1,-0.2 -1,-0.2 0.938 110.8 50.7 -65.3 -45.1 13.8 -2.7 -19.1 39 40 A H H 3<5S+ 0 0 85 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.887 111.2 48.2 -57.4 -41.6 15.9 -4.0 -16.2 40 41 A M T 3<5S- 0 0 34 -4,-2.5 -1,-0.3 -5,-0.1 -2,-0.2 0.447 110.3-121.0 -78.2 -1.8 13.3 -6.6 -15.3 41 42 A N T < 5S- 0 0 124 -3,-1.4 -3,-0.2 -4,-0.3 -2,-0.1 0.877 92.5 -6.1 55.0 39.4 13.0 -7.7 -18.9 42 43 A G S + 0 0 4 -2,-0.9 4,-2.4 16,-0.4 3,-0.2 -0.474 13.0 159.3-129.8 61.7 2.1 -5.4 -13.0 46 47 A P H > S+ 0 0 72 0, 0.0 4,-2.0 0, 0.0 -1,-0.1 0.777 74.1 50.7 -60.8 -30.8 -1.2 -6.9 -14.4 47 48 A N H > S+ 0 0 20 2,-0.2 4,-1.5 1,-0.2 5,-0.1 0.887 110.6 46.3 -76.1 -41.8 -3.5 -5.0 -12.0 48 49 A M H >>S+ 0 0 1 2,-0.2 5,-2.5 -3,-0.2 4,-1.1 0.875 112.9 53.3 -62.5 -37.9 -2.0 -1.6 -12.8 49 50 A V H ><5S+ 0 0 23 -4,-2.4 3,-0.6 3,-0.2 -2,-0.2 0.920 106.1 52.2 -61.3 -44.1 -2.2 -2.6 -16.5 50 51 A K H 3<5S+ 0 0 121 -4,-2.0 19,-2.5 1,-0.2 -1,-0.2 0.825 107.2 53.1 -61.5 -32.1 -5.9 -3.5 -16.0 51 52 A L H 3<5S- 0 0 2 -4,-1.5 19,-0.9 17,-0.2 -1,-0.2 0.727 130.2 -95.4 -73.8 -26.2 -6.5 0.0 -14.5 52 53 A G T XX5S+ 0 0 0 -4,-1.1 4,-1.1 -3,-0.6 3,-0.6 0.566 76.7 140.2 121.6 17.7 -4.9 1.6 -17.6 53 54 A L H >> -J 62 0C 21 3,-2.1 3,-2.3 -2,-0.4 2,-0.4 -0.797 50.7 -55.6-137.5 175.8 6.6 0.1 -21.4 60 61 A K T 3 S- 0 0 107 1,-0.3 -17,-2.2 -26,-0.3 -18,-0.2 -0.420 128.9 -0.8 -65.8 116.9 8.3 -3.3 -21.3 61 62 A G T 3 S+ 0 0 52 -2,-0.4 2,-0.6 -19,-0.3 -16,-0.4 0.352 115.5 98.4 86.6 -4.0 5.7 -5.8 -20.0 62 63 A I B < +J 59 0C 0 -3,-2.3 -3,-2.1 -18,-0.1 2,-0.2 -0.879 51.5 170.5-122.5 96.3 3.2 -2.9 -19.6 63 64 A S - 0 0 68 -2,-0.6 -9,-0.6 -5,-0.2 -8,-0.3 -0.671 35.1 -99.9-107.5 159.1 0.8 -2.8 -22.5 64 65 A K - 0 0 123 -10,-0.5 2,-0.3 -2,-0.2 -1,-0.1 -0.327 33.2-142.1 -69.5 156.1 -2.4 -0.8 -23.1 65 66 A V - 0 0 40 -16,-0.2 -1,-0.0 1,-0.1 -15,-0.0 -0.912 14.0-130.6-119.2 154.1 -5.9 -2.4 -22.6 66 67 A E S S+ 0 0 197 -2,-0.3 -1,-0.1 1,-0.3 -2,-0.0 0.871 103.2 25.9 -66.5 -40.2 -9.1 -2.0 -24.7 67 68 A K S S- 0 0 137 -3,-0.0 -1,-0.3 288,-0.0 290,-0.1 -0.770 79.5-161.2-130.9 82.1 -11.3 -1.3 -21.6 68 69 A P - 0 0 5 0, 0.0 288,-2.3 0, 0.0 -17,-0.2 -0.362 24.4-125.8 -62.3 145.6 -9.3 0.1 -18.7 69 70 A L S S+ 0 0 56 -19,-2.5 280,-0.3 286,-0.2 286,-0.2 0.856 86.1 2.6 -60.1 -38.5 -11.1 -0.3 -15.3 70 71 A G S S- 0 0 0 -19,-0.9 286,-0.5 -20,-0.2 278,-0.2 -0.622 93.1 -65.1-134.9-167.4 -10.8 3.5 -14.6 71 72 A Y E -C 347 0A 40 276,-2.8 276,-2.6 285,-0.2 2,-0.3 -0.504 48.9-169.2 -88.1 156.8 -9.6 6.8 -16.0 72 73 A Y E +Cd 346 358A 23 285,-1.7 287,-2.5 274,-0.2 2,-0.3 -0.996 22.7 123.1-150.7 149.2 -6.0 7.5 -16.7 73 74 A T E -C 345 0A 6 272,-1.9 272,-2.4 -2,-0.3 2,-0.3 -0.941 46.8 -98.3-177.1-176.7 -3.5 10.2 -17.6 74 75 A K E -C 344 0A 48 -2,-0.3 288,-2.3 270,-0.2 2,-0.4 -0.816 25.3-132.7-115.9 169.2 -0.3 11.7 -16.2 75 76 A M E -Ce 343 362A 0 268,-2.6 268,-1.9 -2,-0.3 2,-0.4 -0.944 7.6-145.5-120.8 144.2 0.4 14.8 -14.2 76 77 A Q - 0 0 49 286,-3.0 2,-0.4 -2,-0.4 289,-0.2 -0.871 21.9-123.9-104.9 136.8 3.0 17.5 -14.6 77 78 A E - 0 0 4 -2,-0.4 287,-0.1 287,-0.2 10,-0.1 -0.690 24.3-177.4 -80.5 129.3 4.6 19.2 -11.6 78 79 A K + 0 0 113 -2,-0.4 -1,-0.1 0, 0.0 286,-0.1 0.758 53.5 92.9 -97.2 -31.6 4.1 23.0 -11.6 79 80 A S S S- 0 0 0 15,-0.1 18,-0.2 7,-0.1 -2,-0.0 -0.200 84.6-114.1 -63.6 157.5 6.1 23.8 -8.4 80 81 A T S S+ 0 0 55 16,-1.6 17,-0.1 2,-0.0 -1,-0.1 0.877 89.3 60.9 -60.7 -43.4 9.8 24.7 -8.6 81 82 A G - 0 0 3 15,-0.6 15,-0.1 1,-0.1 -2,-0.1 -0.300 59.4-151.3 -94.1 168.5 11.2 21.7 -6.7 82 83 A K + 0 0 21 18,-0.2 246,-0.1 -2,-0.1 257,-0.1 0.076 60.2 119.0-119.3 20.2 11.2 17.9 -7.1 83 84 A D S > S- 0 0 12 17,-0.1 4,-2.2 255,-0.1 5,-0.2 -0.228 77.4 -97.9 -86.5 173.3 11.4 17.1 -3.3 84 85 A Q H > S+ 0 0 33 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.907 119.1 42.1 -56.1 -52.7 9.1 15.2 -1.0 85 86 A M H > S+ 0 0 11 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.917 112.3 53.4 -69.6 -43.5 7.3 18.2 0.5 86 87 A T H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.940 111.6 46.1 -53.7 -51.9 6.8 20.1 -2.7 87 88 A G H X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.922 117.3 41.7 -59.7 -49.2 5.2 17.1 -4.5 88 89 A H H X S+ 0 0 0 -4,-2.0 4,-1.7 -5,-0.2 -1,-0.2 0.878 114.0 51.7 -67.7 -38.7 2.8 16.3 -1.6 89 90 A W H <>S+ 0 0 0 -4,-2.9 5,-2.1 -5,-0.2 -2,-0.2 0.896 110.7 48.5 -67.5 -37.8 1.9 19.9 -0.9 90 91 A E H ><5S+ 0 0 0 -4,-2.3 3,-2.0 -5,-0.3 279,-0.3 0.919 106.2 57.3 -65.3 -43.9 1.1 20.5 -4.6 91 92 A I H 3<5S+ 0 0 0 -4,-2.1 278,-1.7 1,-0.3 -1,-0.2 0.881 106.0 51.6 -52.8 -40.5 -1.1 17.3 -4.6 92 93 A M T 3<5S- 0 0 0 -4,-1.7 131,-2.5 276,-0.1 -1,-0.3 0.104 134.7 -82.3 -93.0 23.1 -3.1 18.8 -1.8 93 94 A G T < 5S+ 0 0 2 -3,-2.0 290,-0.9 1,-0.3 289,-0.3 0.492 88.2 116.7 104.0 8.5 -3.7 22.1 -3.6 94 95 A L < - 0 0 10 -5,-2.1 2,-0.4 -6,-0.1 -1,-0.3 -0.422 51.1-140.2 -99.1 174.7 -0.7 24.4 -3.0 95 96 A Y - 0 0 92 124,-0.3 2,-0.7 -2,-0.1 -9,-0.0 -0.979 17.0-159.2-132.2 126.6 2.0 25.9 -5.3 96 97 A I + 0 0 1 -2,-0.4 -16,-1.6 1,-0.2 -15,-0.6 -0.878 17.7 173.7-115.5 104.5 5.5 25.9 -3.9 97 98 A D + 0 0 97 -2,-0.7 -1,-0.2 -18,-0.2 -11,-0.0 0.815 68.9 65.4 -72.1 -34.3 8.0 28.5 -5.4 98 99 A T S S- 0 0 34 -18,-0.1 -1,-0.1 -17,-0.0 2,-0.1 -0.839 78.9-145.1-103.3 112.5 10.8 27.7 -3.0 99 100 A P - 0 0 34 0, 0.0 2,-0.4 0, 0.0 90,-0.2 -0.386 15.2-116.2 -78.6 153.3 12.3 24.2 -3.2 100 101 A F - 0 0 10 -2,-0.1 -18,-0.2 88,-0.1 90,-0.2 -0.725 38.4-129.4 -85.1 137.5 13.7 22.1 -0.4 101 102 A Q - 0 0 70 88,-3.1 90,-0.3 -2,-0.4 2,-0.3 -0.524 13.0-151.4 -94.3 152.0 17.4 21.5 -0.7 102 103 A V - 0 0 42 -2,-0.2 54,-0.1 54,-0.1 52,-0.1 -0.865 7.3-150.4-115.6 158.6 19.5 18.3 -0.6 103 104 A F > + 0 0 17 52,-0.4 3,-2.1 50,-0.4 49,-0.1 -0.561 24.5 164.2-133.2 69.8 23.2 18.3 0.5 104 105 A P T 3 S+ 0 0 83 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.692 88.8 39.3 -63.2 -19.0 25.3 15.5 -1.2 105 106 A E T 3 S- 0 0 186 1,-0.4 2,-0.0 22,-0.1 -2,-0.0 0.099 122.8-101.1-114.8 20.6 28.5 17.2 -0.1 106 107 A G < - 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