==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 14-FEB-03 1NYW . COMPND 2 MOLECULE: DTDP-6-DEOXY-D-XYLO-4-HEXULOSE 3,5-EPIMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS SUIS; . AUTHOR C.DONG,L.L.MAJOR,A.ALLEN,W.BLANKENFELDT,D.MASKELL,J.H.NAISMI . 389 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17199.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 248 63.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 2.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 134 34.4 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 . 2 0.5 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 . 28 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 11 2.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 4 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 RESIDUES PER ALPHA HELIX . 4 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 . 0 2 2 8 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 2 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 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 4 A N 0 0 184 0, 0.0 3,-0.1 0, 0.0 112,-0.1 0.000 360.0 360.0 360.0 26.7 16.9 -15.6 29.5 2 5 A F + 0 0 40 1,-0.3 3,-0.5 23,-0.1 23,-0.3 0.481 360.0 55.3-126.7 -46.0 15.9 -12.1 28.3 3 6 A F S S+ 0 0 114 1,-0.2 -1,-0.3 21,-0.1 23,-0.2 -0.612 105.1 15.7 -88.8 149.4 19.0 -11.0 26.4 4 7 A G S S+ 0 0 55 21,-2.1 -1,-0.2 -2,-0.3 22,-0.1 0.639 74.1 162.0 76.6 17.1 20.8 -12.6 23.5 5 8 A K - 0 0 54 -3,-0.5 2,-0.4 18,-0.4 -1,-0.2 -0.305 42.5-111.4 -62.4 151.2 18.1 -15.1 22.5 6 9 A T - 0 0 115 17,-0.1 2,-0.2 18,-0.1 16,-0.2 -0.752 35.6-104.6 -80.6 132.5 18.4 -16.7 19.0 7 10 A L + 0 0 38 -2,-0.4 2,-0.3 14,-0.1 16,-0.2 -0.421 64.3 144.0 -55.4 123.1 15.7 -15.6 16.5 8 11 A A E -A 22 0A 31 14,-1.1 14,-2.5 -2,-0.2 2,-0.3 -0.982 37.7-138.4-163.7 154.2 13.4 -18.6 16.3 9 12 A A E -A 21 0A 31 -2,-0.3 12,-0.2 12,-0.2 10,-0.0 -0.910 7.6-167.8-124.7 149.1 9.7 -19.6 15.9 10 13 A R E -A 20 0A 90 10,-2.3 10,-2.5 -2,-0.3 -2,-0.0 -0.997 23.8-126.4-129.9 129.5 7.6 -22.2 17.5 11 14 A P E -A 19 0A 83 0, 0.0 2,-0.7 0, 0.0 8,-0.2 -0.315 17.7-131.6 -66.9 152.0 4.1 -23.2 16.2 12 15 A V > - 0 0 6 6,-1.5 3,-1.7 3,-0.4 6,-0.4 -0.968 19.7-157.7-106.8 99.6 1.3 -23.1 18.9 13 16 A E T 3 S+ 0 0 169 -2,-0.7 -1,-0.1 1,-0.3 93,-0.1 0.748 84.5 58.0 -56.0 -35.9 -0.2 -26.5 18.2 14 17 A A T 3 S+ 0 0 32 1,-0.2 -1,-0.3 91,-0.1 90,-0.1 0.644 109.5 45.8 -63.6 -23.3 -3.7 -25.6 19.7 15 18 A I S X S- 0 0 1 -3,-1.7 3,-2.1 3,-0.1 -3,-0.4 -0.867 88.3-132.3-133.3 94.6 -4.2 -22.7 17.3 16 19 A P T 3 S+ 0 0 63 0, 0.0 3,-0.1 0, 0.0 -3,-0.1 -0.218 89.4 14.7 -51.4 130.3 -3.4 -23.3 13.6 17 20 A G T 3 S+ 0 0 52 1,-0.3 2,-0.2 101,-0.1 -4,-0.1 0.148 92.5 126.9 89.6 -17.5 -1.2 -20.6 12.0 18 21 A M < - 0 0 2 -3,-2.1 -6,-1.5 -6,-0.4 2,-0.4 -0.546 37.9-170.7 -74.5 141.0 -0.2 -19.0 15.3 19 22 A L E -AB 11 117A 22 98,-1.4 98,-3.0 -2,-0.2 2,-0.4 -0.989 13.7-154.0-133.8 139.1 3.6 -18.6 15.8 20 23 A E E -AB 10 116A 10 -10,-2.5 -10,-2.3 -2,-0.4 2,-0.4 -0.935 20.1-159.1-111.6 126.9 5.6 -17.6 19.0 21 24 A F E -AB 9 115A 0 94,-3.0 94,-2.1 -2,-0.4 2,-0.5 -0.930 17.7-142.0-112.8 141.9 8.9 -16.0 18.3 22 25 A D E -AB 8 114A 28 -14,-2.5 -14,-1.1 -2,-0.4 92,-0.2 -0.848 26.5-156.5 -91.0 122.9 12.1 -15.5 20.4 23 26 A I - 0 0 0 90,-2.9 -18,-0.4 -2,-0.5 2,-0.3 -0.910 16.2-121.5-108.3 129.8 13.5 -12.1 19.6 24 27 A P - 0 0 29 0, 0.0 11,-0.5 0, 0.0 2,-0.5 -0.469 28.4-168.3 -64.6 124.1 17.2 -11.2 20.1 25 28 A V E -H 34 0B 0 -2,-0.3 -21,-2.1 -23,-0.3 2,-0.5 -0.985 6.4-154.3-118.4 122.7 17.5 -8.3 22.6 26 29 A H E -H 33 0B 107 7,-2.5 7,-2.0 -2,-0.5 2,-0.3 -0.882 11.3-159.2-104.7 122.6 21.0 -6.7 22.8 27 30 A G E +H 32 0B 47 -2,-0.5 5,-0.2 5,-0.2 2,-0.2 -0.765 21.3 143.5-106.5 142.3 21.9 -4.9 26.0 28 31 A D E > -H 31 0B 76 3,-2.4 3,-0.6 -2,-0.3 0, 0.0 -0.788 62.5 -58.5-147.6-167.0 24.5 -2.2 26.9 29 32 A N T 3 S+ 0 0 102 -2,-0.2 3,-0.1 1,-0.2 235,-0.0 0.765 127.7 46.6 -37.0 -48.9 25.2 0.9 28.9 30 33 A R T 3 S- 0 0 37 1,-0.1 231,-2.1 230,-0.1 2,-0.3 0.762 122.7 -90.7 -79.1 -26.2 22.3 2.9 27.5 31 34 A G E < -HI 28 260B 10 -3,-0.6 -3,-2.4 229,-0.2 2,-0.3 -0.907 64.3 -52.4 145.5-122.4 19.5 0.2 27.8 32 35 A W E -HI 27 259B 17 227,-2.3 227,-2.6 -2,-0.3 2,-0.3 -0.965 33.0-149.4-151.7 168.7 18.7 -2.2 25.0 33 36 A F E +HI 26 258B 58 -7,-2.0 -7,-2.5 -2,-0.3 2,-0.3 -1.000 14.3 177.8-138.4 137.1 17.9 -2.6 21.3 34 37 A K E -HI 25 257B 0 223,-2.6 223,-2.4 -2,-0.3 2,-1.2 -0.999 36.1-129.9-135.2 150.3 15.9 -5.1 19.3 35 38 A E E - I 0 256B 28 -11,-0.5 221,-0.3 -2,-0.3 3,-0.2 -0.819 32.4-175.0 -80.3 99.5 14.8 -5.8 15.8 36 39 A N E S+ 0 0 2 -2,-1.2 2,-0.4 219,-1.2 220,-0.2 0.889 71.0 10.7 -64.8 -43.1 11.1 -6.2 16.8 37 40 A F E + I 0 255B 0 218,-1.9 218,-2.9 -3,-0.1 2,-0.4 -0.991 62.6 171.8-138.2 130.7 10.1 -7.2 13.3 38 41 A Q E > - I 0 254B 4 -2,-0.4 4,-1.7 216,-0.2 216,-0.2 -0.895 15.8-161.7-141.2 105.6 12.4 -8.0 10.3 39 42 A K H > S+ 0 0 24 214,-2.0 4,-2.5 -2,-0.4 3,-0.2 0.887 87.0 51.3 -62.1 -47.1 10.5 -9.4 7.4 40 43 A E H 4 S+ 0 0 124 213,-0.2 -1,-0.2 1,-0.2 214,-0.1 0.876 116.3 40.8 -60.5 -41.1 13.5 -11.0 5.5 41 44 A K H 4 S+ 0 0 84 -3,-0.2 4,-0.2 2,-0.1 -1,-0.2 0.709 117.3 48.9 -73.6 -26.6 14.6 -12.9 8.6 42 45 A M H >X>S+ 0 0 2 -4,-1.7 5,-2.3 -3,-0.2 3,-0.9 0.810 94.9 68.9 -96.3 -28.3 11.1 -13.8 9.7 43 46 A L G ><5S+ 0 0 46 -4,-2.5 3,-1.8 1,-0.2 -1,-0.1 0.931 99.9 50.3 -52.3 -51.1 9.6 -15.2 6.4 44 47 A P G 345S+ 0 0 105 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.705 104.5 58.3 -63.9 -21.7 11.9 -18.3 6.5 45 48 A L G <45S- 0 0 65 -3,-0.9 -2,-0.2 -4,-0.2 -3,-0.1 0.531 134.0 -87.1 -84.0 -6.1 10.9 -19.1 10.1 46 49 A G T <<5S+ 0 0 43 -3,-1.8 -3,-0.2 -4,-0.5 -4,-0.1 0.346 75.6 149.7 120.4 -1.8 7.3 -19.3 8.9 47 50 A F < - 0 0 4 -5,-2.3 -1,-0.3 1,-0.1 2,-0.3 -0.434 56.6-108.5 -62.5 129.3 6.0 -15.7 9.1 48 51 A P > - 0 0 32 0, 0.0 3,-1.5 0, 0.0 4,-0.2 -0.470 17.8-154.7 -69.3 125.0 3.4 -15.6 6.3 49 52 A E G > S+ 0 0 131 -2,-0.3 3,-0.8 1,-0.2 4,-0.3 0.706 93.3 74.3 -62.3 -17.7 4.2 -13.6 3.2 50 53 A S G 3 S+ 0 0 84 1,-0.2 3,-0.4 2,-0.2 4,-0.3 0.575 77.5 80.9 -71.3 -13.7 0.4 -13.2 2.8 51 54 A F G < S+ 0 0 3 -3,-1.5 3,-0.2 1,-0.2 -1,-0.2 0.886 100.9 29.2 -57.6 -46.3 0.6 -10.7 5.7 52 55 A F S X S+ 0 0 33 -3,-0.8 3,-1.8 -4,-0.2 -1,-0.2 0.343 89.0 104.0 -97.3 5.6 1.8 -7.7 3.5 53 56 A A T 3 S+ 0 0 84 -3,-0.4 -1,-0.1 1,-0.3 -2,-0.1 0.728 77.8 52.0 -76.2 -22.2 0.2 -8.6 0.2 54 57 A E T 3 S- 0 0 113 -4,-0.3 -1,-0.3 -3,-0.2 3,-0.1 0.492 108.3-125.5 -83.2 -3.1 -2.8 -6.1 0.3 55 58 A G < + 0 0 32 -3,-1.8 2,-0.3 1,-0.2 -2,-0.1 0.672 64.4 137.6 69.5 19.2 -0.2 -3.5 1.0 56 59 A K + 0 0 52 84,-0.3 2,-0.3 -5,-0.2 -1,-0.2 -0.763 25.6 173.6 -98.1 142.2 -2.0 -2.3 4.1 57 60 A L + 0 0 6 -2,-0.3 178,-2.2 -3,-0.1 2,-0.3 -0.965 9.5 165.1-151.9 133.3 -0.0 -1.5 7.3 58 61 A Q E -CD 139 234A 2 81,-1.8 81,-2.4 -2,-0.3 2,-0.5 -0.989 17.0-157.9-146.6 140.6 -0.9 -0.1 10.7 59 62 A N E -CD 138 233A 0 174,-2.5 174,-1.9 -2,-0.3 173,-1.2 -0.994 14.3-170.1-122.3 116.2 1.1 -0.1 14.0 60 63 A N E -CD 137 231A 6 77,-2.2 77,-2.5 -2,-0.5 2,-0.4 -0.832 2.9-166.4-107.5 149.8 -0.9 0.4 17.2 61 64 A V E -CD 136 230A 1 169,-2.5 169,-2.3 -2,-0.3 2,-0.4 -0.999 3.5-173.8-135.9 128.2 0.5 1.0 20.6 62 65 A S E -CD 135 229A 4 73,-2.6 73,-2.8 -2,-0.4 2,-0.5 -0.955 10.5-155.7-117.8 151.1 -1.3 0.8 24.0 63 66 A F E +CD 134 228A 11 165,-2.3 165,-2.2 -2,-0.4 2,-0.3 -0.991 23.3 174.2-125.4 123.5 0.2 1.7 27.3 64 67 A S E -CD 133 227A 0 69,-2.3 69,-1.9 -2,-0.5 163,-0.2 -0.978 21.8-131.9-135.1 146.5 -1.4 -0.0 30.3 65 68 A R E > -C 132 0A 113 161,-1.4 3,-2.2 -2,-0.3 63,-0.3 -0.480 51.3 -54.5 -93.6 170.5 -0.9 -0.3 34.1 66 69 A K T 3 S+ 0 0 113 65,-2.7 -1,-0.2 1,-0.3 63,-0.2 0.023 121.7 10.3 -35.5 129.2 -0.8 -3.2 36.5 67 70 A N T 3 S+ 0 0 45 61,-1.6 105,-1.7 1,-0.3 -1,-0.3 0.354 85.3 143.6 74.5 0.5 -3.8 -5.5 36.3 68 71 A V B < -o 172 0C 3 -3,-2.2 60,-2.5 103,-0.2 2,-0.4 -0.470 32.5-162.8 -63.6 140.6 -5.3 -4.0 33.2 69 72 A L E -P 127 0D 0 103,-2.4 2,-0.5 58,-0.2 105,-0.4 -0.994 8.8-174.4-132.3 126.8 -6.9 -6.6 31.1 70 73 A R E -P 126 0D 14 56,-2.4 56,-2.0 -2,-0.4 2,-0.2 -0.989 31.3 -50.9-126.5 125.0 -7.7 -6.1 27.4 71 74 A G E - 0 0 0 -2,-0.5 85,-0.5 54,-0.2 54,-0.2 -0.863 15.0-125.5 146.4-179.7 -9.6 -8.7 25.4 72 75 A L E + 0 0 0 52,-0.3 82,-1.9 -2,-0.2 2,-0.5 0.424 54.8 158.5-105.1 127.7 -10.8 -10.9 24.0 73 76 A H E +PQ 124 153D 35 51,-2.3 51,-2.4 80,-0.2 2,-0.2 -0.944 19.6 177.0-121.5 121.9 -10.8 -9.5 20.5 74 77 A A E + Q 0 152D 2 78,-3.0 78,-1.1 -2,-0.5 49,-0.2 -0.546 18.6 172.1-120.6 64.1 -10.9 -11.4 17.1 75 78 A E - 0 0 16 -2,-0.2 2,-2.3 76,-0.2 46,-0.8 -0.300 48.1 -96.0 -70.7 158.6 -11.0 -8.7 14.4 76 79 A P S S+ 0 0 17 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.258 94.8 74.0 -80.9 59.3 -10.7 -9.7 10.7 77 80 A W S S- 0 0 10 -2,-2.3 44,-0.3 117,-0.1 2,-0.1 -0.980 81.2-101.4-156.7 158.8 -7.0 -9.0 10.3 78 81 A D - 0 0 14 -2,-0.3 62,-0.9 42,-0.1 2,-0.4 -0.469 33.9-154.4 -79.5 153.6 -3.7 -10.6 11.3 79 82 A K E -EF 118 139A 8 39,-2.0 39,-2.9 60,-0.2 2,-0.5 -0.996 16.8-161.9-133.2 141.3 -1.6 -9.2 14.2 80 83 A Y E -EF 117 138A 1 58,-2.3 58,-2.2 -2,-0.4 2,-0.3 -0.968 28.9-170.4-117.6 112.4 2.0 -9.3 15.1 81 84 A I E +EF 116 137A 0 35,-2.6 35,-2.0 -2,-0.5 2,-0.3 -0.772 17.7 143.2-112.5 142.2 2.3 -8.5 18.8 82 85 A S E -EF 115 136A 0 54,-1.7 54,-1.9 -2,-0.3 2,-0.4 -0.949 46.3 -99.4-158.4 179.0 5.1 -7.7 21.1 83 86 A V E - 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