==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 18-AUG-04 1X8M . COMPND 2 MOLECULE: 4-DEOXY-L-THREO-5-HEXOSULOSE-URONATE KETOL- . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR A.A.FEDOROV,E.V.FEDOROV,S.C.ALMO,S.K.BURLEY,NEW YORK SGX . 1554 12 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 62244.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1074 69.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 559 36.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 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 . 6 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 . 6 0.4 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 . 188 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 104 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 102 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 1.5 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 0 6 0 6 6 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 . 6 0 6 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 . 12 6 30 6 29 13 12 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 12 0 0 6 6 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 1002 A S 0 0 171 0, 0.0 2,-0.6 0, 0.0 66,-0.0 0.000 360.0 360.0 360.0 15.9 55.0 37.2 74.1 2 1003 A L - 0 0 39 65,-0.1 2,-0.9 37,-0.0 37,-0.1 -0.903 360.0-123.8-103.2 120.6 53.4 36.1 77.4 3 1004 A D E -a 39 0A 67 35,-0.8 37,-3.2 -2,-0.6 2,-0.4 -0.485 37.6-174.2 -65.2 103.0 52.3 39.0 79.6 4 1005 A V E -a 40 0A 66 -2,-0.9 2,-0.5 35,-0.2 37,-0.2 -0.865 13.9-164.5-106.4 135.2 54.1 38.3 82.8 5 1006 A R E -a 41 0A 25 35,-3.5 37,-2.8 -2,-0.4 38,-0.3 -0.978 13.9-146.0-118.3 120.9 53.7 40.3 86.0 6 1007 A Q - 0 0 58 -2,-0.5 2,-0.4 35,-0.2 525,-0.1 -0.384 25.7-103.6 -79.5 163.6 56.3 39.8 88.7 7 1008 A S - 0 0 17 523,-0.1 2,-0.4 35,-0.1 -1,-0.1 -0.741 39.2-150.2 -88.5 133.5 55.3 39.9 92.4 8 1009 A I - 0 0 3 -2,-0.4 521,-0.2 522,-0.2 522,-0.2 -0.875 12.9-115.9-115.1 144.6 56.3 43.2 94.0 9 1010 A H >> - 0 0 23 -2,-0.4 4,-2.2 519,-0.1 3,-0.5 -0.315 28.1-119.8 -64.0 147.0 57.3 44.0 97.6 10 1011 A S H 3> S+ 0 0 8 1,-0.2 4,-2.1 2,-0.2 206,-0.2 0.868 115.1 53.6 -60.3 -36.5 55.0 46.4 99.5 11 1012 A A H 3> S+ 0 0 48 1,-0.2 4,-0.6 2,-0.2 -1,-0.2 0.799 110.7 47.9 -68.1 -28.0 57.9 48.9 100.0 12 1013 A H H <4 S+ 0 0 36 -3,-0.5 3,-0.4 2,-0.2 4,-0.3 0.861 110.5 49.8 -79.1 -37.9 58.4 48.8 96.3 13 1014 A A H >< S+ 0 0 4 -4,-2.2 3,-1.8 1,-0.2 -2,-0.2 0.865 100.1 67.0 -68.5 -35.8 54.8 49.3 95.4 14 1015 A K H 3< S+ 0 0 100 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.845 102.0 47.2 -52.9 -37.4 54.6 52.2 97.8 15 1016 A T T 3< S+ 0 0 103 -4,-0.6 -1,-0.3 -3,-0.4 -2,-0.2 0.484 86.1 114.9 -87.0 -3.2 56.9 54.2 95.5 16 1017 A L < - 0 0 31 -3,-1.8 2,-0.1 -4,-0.3 -3,-0.0 -0.463 56.9-141.8 -72.3 138.7 55.1 53.4 92.3 17 1018 A D > - 0 0 107 -2,-0.2 4,-2.8 1,-0.0 5,-0.3 -0.230 38.9 -80.6 -87.0-178.2 53.4 56.3 90.4 18 1019 A T H > S+ 0 0 113 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.935 132.6 40.0 -49.4 -58.5 50.1 56.1 88.6 19 1020 A Q H > S+ 0 0 101 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.848 113.7 57.3 -60.9 -34.7 51.4 54.5 85.5 20 1021 A G H > S+ 0 0 12 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.930 107.0 46.6 -62.7 -45.4 53.7 52.3 87.6 21 1022 A L H X>S+ 0 0 9 -4,-2.8 4,-2.5 1,-0.2 5,-0.6 0.902 112.7 51.1 -63.7 -40.2 50.7 50.9 89.5 22 1023 A R H X5S+ 0 0 43 -4,-2.0 4,-1.9 -5,-0.3 -2,-0.2 0.933 106.9 52.8 -63.1 -45.9 48.8 50.3 86.3 23 1024 A N H <5S+ 0 0 97 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.804 116.9 38.5 -60.4 -32.1 51.7 48.5 84.6 24 1025 A E H <5S+ 0 0 41 -4,-1.4 -2,-0.2 -5,-0.2 -1,-0.2 0.921 132.0 16.7 -86.9 -46.6 52.0 46.0 87.5 25 1026 A F H <5S+ 0 0 6 -4,-2.5 207,-1.8 -5,-0.2 2,-0.3 0.643 100.9 89.3-106.0 -17.6 48.4 45.3 88.6 26 1027 A L E << -H 231 0B 5 -4,-1.9 2,-0.6 -5,-0.6 205,-0.2 -0.611 52.7-158.5 -87.2 143.8 46.1 46.4 85.9 27 1028 A V E -H 230 0B 3 203,-2.5 203,-1.4 -2,-0.3 3,-0.1 -0.900 14.5-174.4-117.0 93.1 45.0 44.2 83.0 28 1029 A E + 0 0 94 -2,-0.6 2,-0.6 1,-0.2 -1,-0.2 0.919 67.7 33.9 -56.1 -54.6 43.9 46.8 80.5 29 1030 A K + 0 0 158 1,-0.2 -1,-0.2 200,-0.1 21,-0.2 -0.912 54.3 158.1-115.2 113.1 42.4 44.5 77.7 30 1031 A V + 0 0 2 198,-0.7 2,-0.6 -2,-0.6 20,-0.6 0.794 69.4 48.8 -97.4 -34.9 40.6 41.3 78.7 31 1032 A F + 0 0 29 197,-0.3 2,-0.5 18,-0.1 -1,-0.2 -0.925 58.2 167.1-116.7 115.7 38.5 40.8 75.6 32 1033 A V > - 0 0 47 -2,-0.6 3,-1.8 3,-0.3 20,-0.6 -0.992 45.4-100.0-125.8 123.4 40.0 41.0 72.2 33 1034 A A B 3 S-n 52 0C 48 -2,-0.5 3,-0.1 1,-0.3 -2,-0.0 -0.036 99.4 -4.5 -43.7 134.6 38.0 39.7 69.2 34 1035 A D T 3 S+ 0 0 40 18,-1.9 2,-0.3 1,-0.2 -1,-0.3 0.732 121.3 83.9 49.8 29.5 38.8 36.2 68.0 35 1036 A E S < S- 0 0 113 -3,-1.8 17,-1.1 17,-0.3 2,-0.4 -0.852 72.7-119.4-143.4 179.2 41.7 35.9 70.4 36 1037 A Y B -B 51 0A 71 -2,-0.3 2,-0.3 15,-0.2 15,-0.2 -0.978 18.5-143.4-126.4 141.7 42.5 35.1 74.0 37 1038 A T - 0 0 19 13,-2.9 2,-0.3 -7,-0.4 -7,-0.1 -0.758 20.3-176.5 -98.7 150.6 44.1 37.4 76.6 38 1039 A M + 0 0 16 -2,-0.3 -35,-0.8 11,-0.2 2,-0.4 -0.879 12.6 177.4-157.0 119.8 46.5 36.0 79.0 39 1040 A V E -aC 3 48A 4 9,-3.0 9,-3.2 -2,-0.3 2,-0.6 -0.991 15.1-155.0-123.8 126.6 48.4 37.5 82.0 40 1041 A Y E -aC 4 47A 16 -37,-3.2 -35,-3.5 -2,-0.4 2,-0.5 -0.913 8.2-164.6-106.4 119.0 50.6 35.4 84.2 41 1042 A S E > -aC 5 46A 2 5,-2.7 5,-0.6 -2,-0.6 -35,-0.2 -0.900 18.6-148.1-107.0 123.7 51.1 36.7 87.7 42 1043 A H T 5S+ 0 0 54 -37,-2.8 2,-1.3 -2,-0.5 524,-0.3 0.538 75.7 102.5 -64.1 -6.0 54.0 35.3 89.8 43 1044 A I T > 5S- 0 0 13 -38,-0.3 3,-1.1 1,-0.3 -2,-0.1 -0.706 119.0 -28.6 -82.3 99.5 51.8 35.8 92.9 44 1045 A D T 3 5S- 0 0 10 -2,-1.3 -1,-0.3 520,-0.4 -2,-0.2 0.711 103.4 -90.9 64.4 19.5 50.7 32.2 93.4 45 1046 A R T 3 5S+ 0 0 13 1,-0.2 2,-0.3 -4,-0.2 -1,-0.2 0.785 72.1 164.4 48.7 36.9 51.1 31.8 89.7 46 1047 A I E < < -C 41 0A 3 -3,-1.1 -5,-2.7 -5,-0.6 2,-0.4 -0.631 23.2-153.4 -82.2 141.1 47.5 32.7 88.8 47 1048 A I E -CD 40 131A 0 84,-2.4 84,-2.0 -2,-0.3 2,-0.3 -0.941 10.3-164.5-116.7 140.8 47.0 33.5 85.1 48 1049 A V E +CD 39 130A 1 -9,-3.2 -9,-3.0 -2,-0.4 2,-0.3 -0.905 21.3 123.4-124.8 150.5 44.2 35.8 84.0 49 1050 A G E - D 0 129A 0 80,-1.7 80,-2.5 -2,-0.3 2,-0.3 -0.992 39.1-115.6 178.7 178.1 42.5 36.5 80.7 50 1051 A G E - D 0 128A 0 -20,-0.6 -13,-2.9 -2,-0.3 2,-0.4 -0.924 10.7-156.5-133.3 159.4 39.5 36.7 78.5 51 1052 A I E +BD 36 127A 4 76,-2.3 76,-2.9 -2,-0.3 -15,-0.2 -0.939 13.6 172.2-140.6 115.5 38.2 34.9 75.4 52 1053 A M B -n 33 0C 31 -17,-1.1 -18,-1.9 -20,-0.6 -17,-0.3 -0.722 12.7-167.0-127.1 83.0 35.7 36.6 73.0 53 1054 A P + 0 0 0 0, 0.0 72,-0.5 0, 0.0 4,-0.1 -0.526 21.0 153.3 -73.2 129.4 35.2 34.5 69.8 54 1055 A I S S+ 0 0 48 -2,-0.3 67,-0.1 70,-0.1 66,-0.1 0.715 76.6 3.7-118.1 -68.9 33.4 36.3 67.0 55 1056 A T S S+ 0 0 113 66,-0.1 2,-0.2 2,-0.1 66,-0.0 0.556 133.8 35.9 -97.0 -11.3 34.1 35.2 63.4 56 1057 A K S S- 0 0 140 -21,-0.0 62,-0.4 0, 0.0 2,-0.3 -0.520 83.2-108.8-126.5-171.1 36.4 32.4 64.6 57 1058 A T - 0 0 61 -2,-0.2 2,-0.4 -23,-0.1 60,-0.2 -0.851 29.6-137.9-119.7 157.1 36.7 29.9 67.4 58 1059 A V E -O 116 0D 8 58,-2.9 58,-3.9 -2,-0.3 2,-0.4 -0.978 19.8-173.7-125.8 132.0 39.4 30.3 70.1 59 1060 A S E -O 115 0D 52 -2,-0.4 2,-0.4 56,-0.2 56,-0.2 -0.924 12.5-172.1-127.5 149.5 41.4 27.4 71.5 60 1061 A V E +O 114 0D 7 54,-2.1 54,-2.5 -2,-0.4 2,-0.1 -0.999 43.0 90.7-135.9 133.6 43.9 27.0 74.2 61 1062 A G S > S+ 0 0 6 -2,-0.4 12,-2.6 52,-0.2 4,-1.9 -0.464 81.9 12.5-175.3-105.1 45.9 23.8 74.7 62 1063 A G H > S+ 0 0 28 10,-0.3 4,-1.6 2,-0.2 8,-0.2 0.946 123.2 47.8 -67.1 -53.2 49.2 22.6 73.4 63 1064 A E H > S+ 0 0 156 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.817 115.2 47.9 -60.1 -32.4 50.7 25.8 71.9 64 1065 A V H > S+ 0 0 4 1,-0.2 4,-1.0 2,-0.2 3,-0.4 0.906 106.3 57.6 -73.0 -43.0 49.8 27.7 75.1 65 1066 A G H X>S+ 0 0 0 -4,-1.9 5,-2.7 1,-0.2 4,-0.6 0.827 97.3 62.8 -56.5 -34.1 51.3 24.9 77.3 66 1067 A K H ><5S+ 0 0 154 -4,-1.6 3,-1.9 1,-0.3 -1,-0.2 0.950 99.9 53.1 -56.5 -49.3 54.6 25.4 75.5 67 1068 A Q H 3<5S+ 0 0 87 -4,-0.9 -1,-0.3 -3,-0.4 -2,-0.2 0.777 112.1 45.7 -57.3 -28.2 54.8 28.9 76.9 68 1069 A L H 3<5S- 0 0 15 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.429 119.6-109.4 -95.6 -0.7 54.2 27.6 80.4 69 1070 A G T <<5S+ 0 0 62 -3,-1.9 2,-0.3 -4,-0.6 -3,-0.2 0.848 83.1 101.7 77.7 35.0 56.7 24.7 80.0 70 1071 A V S S- 0 0 43 -7,-0.2 3,-2.7 -8,-0.1 4,-0.3 -0.992 81.3 -96.7-148.3 153.6 49.3 21.4 77.4 73 1074 A F G > S+ 0 0 6 -12,-2.6 3,-0.6 -2,-0.3 -1,-0.1 0.816 120.1 34.1 -30.8 -65.1 47.7 24.4 79.2 74 1075 A L G > S+ 0 0 0 37,-0.5 36,-2.2 1,-0.2 3,-0.5 0.023 78.5 117.1 -89.7 30.0 46.0 22.4 82.0 75 1076 A E G < S+ 0 0 54 -3,-2.7 -1,-0.2 1,-0.2 -2,-0.1 0.910 102.9 6.7 -62.6 -37.1 48.6 19.7 82.4 76 1077 A R G < S+ 0 0 66 -3,-0.6 58,-2.2 -4,-0.3 2,-0.3 -0.143 124.9 76.4-134.9 37.5 49.2 20.9 85.9 77 1078 A R E < -E 133 0A 6 -3,-0.5 2,-0.4 56,-0.3 33,-0.2 -0.950 60.6-137.9-147.3 163.9 46.4 23.5 86.3 78 1079 A E E -E 132 0A 0 54,-2.6 54,-1.9 -2,-0.3 2,-0.4 -0.940 22.0-145.2-122.4 145.5 42.7 24.0 86.8 79 1080 A L E -EF 131 107A 1 28,-2.8 28,-2.0 -2,-0.4 2,-0.5 -0.925 6.5-161.3-117.5 138.8 40.6 26.6 84.9 80 1081 A G E -EF 130 106A 0 50,-3.2 50,-1.8 -2,-0.4 2,-0.4 -0.959 16.4-178.0-119.9 117.1 37.7 28.7 86.1 81 1082 A V E +EF 129 105A 3 24,-2.8 24,-2.4 -2,-0.5 2,-0.4 -0.938 13.8 178.8-123.4 137.9 35.5 30.2 83.5 82 1083 A I E -EF 128 104A 0 46,-2.5 46,-2.6 -2,-0.4 2,-0.6 -0.997 25.4-134.6-132.9 127.2 32.4 32.5 83.7 83 1084 A N E +E 127 0A 0 20,-2.5 19,-2.9 -2,-0.4 20,-0.3 -0.736 25.2 173.0 -86.4 120.7 30.7 33.8 80.6 84 1085 A I + 0 0 10 42,-3.5 -1,-0.2 -2,-0.6 43,-0.1 0.646 63.3 51.5 -96.8 -22.2 29.9 37.5 80.7 85 1086 A G S S- 0 0 9 41,-0.4 40,-0.3 1,-0.3 17,-0.1 0.229 100.9 -37.7 -95.1-145.7 28.6 37.9 77.2 86 1087 A G S S- 0 0 15 38,-3.2 -1,-0.3 1,-0.2 40,-0.2 -0.170 82.4 -59.5 -76.0 174.0 26.1 36.2 75.0 87 1088 A A S S+ 0 0 41 38,-0.1 32,-1.9 32,-0.1 2,-0.3 -0.183 71.9 155.9 -52.2 140.7 25.3 32.5 74.8 88 1089 A G E -PQ 99 118D 3 11,-1.6 11,-1.3 30,-0.3 2,-0.3 -0.849 33.2-112.9-153.9-169.9 28.3 30.5 73.8 89 1090 A T E -PQ 98 117D 26 28,-4.1 28,-2.5 -2,-0.3 2,-0.4 -0.989 9.6-165.8-142.5 146.4 30.1 27.1 73.9 90 1091 A I E -PQ 97 116D 0 7,-2.6 7,-1.7 -2,-0.3 2,-0.6 -0.956 11.4-160.6-135.6 114.2 33.1 25.5 75.4 91 1092 A T E -PQ 96 115D 32 24,-2.7 24,-2.3 -2,-0.4 2,-0.8 -0.855 1.4-164.2-102.2 114.3 34.4 22.2 74.2 92 1093 A V E > S-PQ 95 114D 9 3,-2.8 3,-2.1 -2,-0.6 22,-0.2 -0.845 74.7 -32.9-101.0 107.1 36.7 20.2 76.4 93 1094 A D T 3 S- 0 0 82 20,-2.6 -1,-0.2 -2,-0.8 21,-0.1 0.926 127.5 -42.8 47.9 52.4 38.5 17.4 74.6 94 1095 A G T 3 S+ 0 0 66 -3,-0.2 2,-0.7 19,-0.2 -1,-0.3 0.021 114.5 115.3 88.2 -31.0 35.6 16.9 72.3 95 1096 A Q E < -P 92 0D 117 -3,-2.1 -3,-2.8 -4,-0.0 2,-0.4 -0.657 58.2-147.4 -78.4 114.7 32.9 17.1 75.0 96 1097 A C E -P 91 0D 71 -2,-0.7 2,-0.4 -5,-0.3 -5,-0.2 -0.664 13.5-168.7 -87.9 136.2 30.9 20.2 74.2 97 1098 A Y E -P 90 0D 39 -7,-1.7 -7,-2.6 -2,-0.4 2,-0.8 -0.979 16.9-138.9-122.9 133.1 29.3 22.3 77.0 98 1099 A E E -P 89 0D 115 -2,-0.4 2,-0.6 -9,-0.2 -9,-0.2 -0.838 22.3-175.7 -94.1 113.4 26.7 25.0 76.4 99 1100 A I E -P 88 0D 3 -11,-1.3 -11,-1.6 -2,-0.8 3,-0.1 -0.922 4.9-171.4-114.8 108.8 27.5 27.9 78.6 100 1101 A G > - 0 0 17 -2,-0.6 3,-2.3 -13,-0.2 -17,-0.3 -0.106 47.5 -44.4 -82.6-172.7 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