==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 07-SEP-03 1QXJ . COMPND 2 MOLECULE: GLUCOSE-6-PHOSPHATE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS FURIOSUS; . AUTHOR M.K.SWAN,J.T.G.SOLOMONS,C.C.BEESON,T.HANSEN,P.SCHONHEIT, . 374 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16934.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 261 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 150 40.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.1 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 . 46 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 7.2 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 0 0 2 0 0 0 2 0 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 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 . 10 2 0 4 2 10 0 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 2 2 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 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 1 A M 0 0 239 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 130.8 12.8 20.4 -8.3 2 2 A Y - 0 0 70 1,-0.1 2,-0.1 319,-0.0 319,-0.1 -0.425 360.0-116.1 -69.0 145.4 10.5 17.4 -8.7 3 3 A K - 0 0 72 317,-0.3 -1,-0.1 -2,-0.1 0, 0.0 -0.480 33.9-104.5 -80.4 153.9 11.5 14.1 -7.1 4 4 A E - 0 0 121 -2,-0.1 2,-0.1 314,-0.1 -1,-0.1 -0.632 27.9-128.0 -78.9 129.2 12.3 11.2 -9.3 5 5 A P + 0 0 1 0, 0.0 2,-0.3 0, 0.0 313,-0.2 -0.450 36.5 179.8 -66.3 152.4 9.6 8.4 -9.6 6 6 A F E -A 317 0A 63 311,-1.1 311,-2.8 -2,-0.1 2,-0.4 -0.984 26.8-140.1-152.5 162.5 11.0 4.9 -8.9 7 7 A G E -A 316 0A 31 -2,-0.3 2,-0.4 309,-0.2 309,-0.2 -0.974 18.4-171.7-123.2 135.2 10.2 1.3 -8.8 8 8 A V E -A 315 0A 17 307,-2.6 307,-3.6 -2,-0.4 2,-0.5 -0.986 24.8-119.9-126.2 143.2 11.6 -1.0 -6.1 9 9 A K E -A 314 0A 100 -2,-0.4 9,-2.1 305,-0.2 2,-0.5 -0.699 23.9-165.7 -83.9 124.8 11.2 -4.8 -6.0 10 10 A V B -G 17 0B 3 303,-3.0 2,-0.7 -2,-0.5 7,-0.2 -0.946 14.4-141.7-106.2 129.2 9.5 -6.1 -2.8 11 11 A D >> - 0 0 74 5,-1.9 4,-2.8 -2,-0.5 3,-0.7 -0.832 6.1-159.7 -93.1 112.5 9.9 -9.9 -2.2 12 12 A F T 34 S+ 0 0 41 -2,-0.7 -1,-0.1 1,-0.2 135,-0.1 0.715 90.0 53.4 -66.5 -17.0 6.6 -11.2 -0.9 13 13 A E T 34 S+ 0 0 120 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.732 124.9 19.0 -91.1 -24.9 8.4 -14.2 0.6 14 14 A T T <4 S- 0 0 56 -3,-0.7 -2,-0.2 2,-0.1 3,-0.1 0.500 91.2-128.6-120.3 -14.1 11.1 -12.5 2.6 15 15 A G < + 0 0 0 -4,-2.8 2,-0.3 1,-0.3 55,-0.2 0.449 55.8 149.7 77.1 -0.9 9.8 -8.9 3.0 16 16 A I - 0 0 81 -5,-0.2 -5,-1.9 -6,-0.1 2,-0.5 -0.472 32.1-157.1 -70.5 129.7 13.1 -7.5 1.7 17 17 A I B > -G 10 0B 6 -2,-0.3 3,-1.6 -7,-0.2 -7,-0.2 -0.937 19.8-120.1-108.1 127.6 12.7 -4.2 -0.2 18 18 A E T 3 S+ 0 0 109 -9,-2.1 37,-0.0 -2,-0.5 0, 0.0 -0.385 96.9 6.4 -57.9 133.0 15.4 -3.1 -2.7 19 19 A G T 3 S+ 0 0 83 1,-0.2 -1,-0.3 -2,-0.1 2,-0.1 0.515 96.6 135.5 72.4 6.8 16.9 0.1 -1.6 20 20 A A < - 0 0 26 -3,-1.6 2,-0.5 37,-0.1 37,-0.2 -0.426 58.2-113.1 -85.1 161.1 15.2 0.4 1.8 21 21 A K E -H 56 0C 132 35,-2.8 35,-2.5 -2,-0.1 2,-0.3 -0.859 34.9-134.1 -94.0 127.1 16.8 1.4 5.1 22 22 A K E -H 55 0C 99 -2,-0.5 2,-0.4 33,-0.2 33,-0.2 -0.577 18.7-170.2 -87.0 139.1 16.9 -1.5 7.6 23 23 A S E -H 54 0C 35 31,-2.5 31,-2.5 -2,-0.3 2,-0.5 -0.992 7.2-159.9-123.1 135.0 15.9 -1.4 11.3 24 24 A V E -H 53 0C 53 -2,-0.4 2,-0.6 29,-0.2 29,-0.2 -0.969 4.3-169.2-119.2 122.9 16.6 -4.3 13.6 25 25 A R E -H 52 0C 91 27,-2.8 26,-2.9 -2,-0.5 27,-1.7 -0.941 5.8-172.4-115.9 117.9 14.7 -4.7 16.8 26 26 A R E > -H 50 0C 106 -2,-0.6 3,-1.2 24,-0.3 24,-0.2 -0.527 40.8-104.9 -98.1 167.0 15.9 -7.3 19.4 27 27 A L G > S+ 0 0 0 22,-2.3 3,-2.8 1,-0.3 17,-0.1 0.914 122.5 60.6 -58.1 -40.5 14.1 -8.4 22.6 28 28 A S G 3 S+ 0 0 48 1,-0.3 3,-0.5 21,-0.2 -1,-0.3 0.747 96.3 64.1 -57.8 -22.5 16.7 -6.3 24.5 29 29 A D G < S+ 0 0 69 -3,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.443 96.4 59.5 -79.9 0.1 15.3 -3.4 22.6 30 30 A M X + 0 0 0 -3,-2.8 3,-1.4 -4,-0.1 4,-0.4 -0.306 64.5 162.6-128.5 52.3 11.9 -3.8 24.2 31 31 A E T 3 S+ 0 0 150 -3,-0.5 -3,-0.0 1,-0.3 6,-0.0 -0.557 73.5 18.2 -74.6 130.8 12.3 -3.5 28.0 32 32 A G T 3 S+ 0 0 44 -2,-0.3 -1,-0.3 2,-0.2 5,-0.0 0.494 100.0 99.7 89.4 7.9 9.0 -2.8 29.7 33 33 A Y < + 0 0 12 -3,-1.4 2,-0.3 134,-0.1 -2,-0.1 0.767 68.0 62.8 -95.5 -31.4 6.9 -4.0 26.8 34 34 A F S S- 0 0 9 -4,-0.4 -2,-0.2 1,-0.1 6,-0.1 -0.770 73.0-135.3-102.7 142.1 6.0 -7.6 27.8 35 35 A V S S+ 0 0 52 -2,-0.3 2,-1.5 1,-0.2 3,-0.1 0.920 96.0 63.6 -55.8 -49.9 3.9 -8.5 30.9 36 36 A D > + 0 0 69 42,-0.4 4,-2.0 1,-0.2 -1,-0.2 -0.626 61.1 174.6 -86.0 87.8 6.1 -11.3 32.0 37 37 A E H > S+ 0 0 99 -2,-1.5 4,-2.9 1,-0.2 5,-0.2 0.796 76.5 58.3 -63.9 -31.1 9.4 -9.5 32.9 38 38 A R H > S+ 0 0 211 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.932 108.3 44.2 -65.3 -47.4 11.0 -12.7 34.2 39 39 A A H > S+ 0 0 23 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.890 114.4 52.1 -64.7 -36.2 10.5 -14.5 30.9 40 40 A W H X S+ 0 0 20 -4,-2.0 4,-2.8 2,-0.2 -2,-0.2 0.966 111.4 44.4 -61.6 -56.0 11.7 -11.4 29.1 41 41 A K H X S+ 0 0 95 -4,-2.9 4,-2.2 1,-0.2 5,-0.2 0.914 115.7 49.0 -55.3 -47.1 14.9 -11.0 31.2 42 42 A E H X S+ 0 0 129 -4,-2.4 4,-2.7 -5,-0.2 -1,-0.2 0.932 112.5 46.4 -61.0 -46.5 15.6 -14.8 30.9 43 43 A L H X>S+ 0 0 29 -4,-2.7 4,-2.4 1,-0.2 5,-2.1 0.884 112.7 50.8 -65.8 -37.5 15.1 -14.8 27.1 44 44 A V H <5S+ 0 0 33 -4,-2.8 -1,-0.2 3,-0.2 -2,-0.2 0.865 113.6 45.1 -65.1 -38.5 17.3 -11.7 26.7 45 45 A E H <5S+ 0 0 158 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.939 116.0 45.7 -71.4 -49.5 20.1 -13.3 28.7 46 46 A K H <5S- 0 0 142 -4,-2.7 -2,-0.2 -5,-0.2 -3,-0.2 0.932 142.9 -26.0 -60.3 -53.7 19.9 -16.7 27.0 47 47 A E T <5 - 0 0 111 -4,-2.4 -3,-0.2 -5,-0.2 -2,-0.1 0.558 62.7-140.4-142.5 -11.2 19.7 -15.5 23.4 48 48 A D < - 0 0 29 -5,-2.1 -4,-0.2 -6,-0.1 3,-0.1 0.924 33.4-150.8 40.8 64.1 18.2 -12.0 22.9 49 49 A P - 0 0 16 0, 0.0 -22,-2.3 0, 0.0 2,-0.4 -0.152 17.4-105.2 -63.4 150.9 16.3 -13.0 19.7 50 50 A V E -H 26 0C 32 -24,-0.2 -24,-0.3 1,-0.2 3,-0.1 -0.658 31.4-168.3 -70.9 128.6 15.5 -10.5 17.0 51 51 A V E - 0 0 0 -26,-2.9 23,-2.4 -2,-0.4 2,-0.3 0.882 62.9 -16.1 -90.0 -42.2 11.8 -9.7 17.4 52 52 A Y E -HI 25 73C 17 -27,-1.7 -27,-2.8 21,-0.2 2,-0.4 -0.992 50.2-147.2-158.3 157.9 11.3 -7.9 14.1 53 53 A E E -HI 24 72C 25 19,-1.8 19,-2.2 -2,-0.3 2,-0.4 -0.966 16.4-156.9-122.4 140.6 13.1 -6.2 11.2 54 54 A V E -HI 23 71C 29 -31,-2.5 -31,-2.5 -2,-0.4 2,-0.6 -0.970 7.4-162.6-122.0 137.8 11.7 -3.2 9.2 55 55 A Y E -HI 22 70C 25 15,-2.6 15,-2.0 -2,-0.4 2,-0.4 -0.935 23.4-174.1-117.6 103.6 12.7 -2.2 5.6 56 56 A A E -HI 21 69C 10 -35,-2.5 -35,-2.8 -2,-0.6 2,-0.6 -0.797 26.9-168.3-109.3 139.2 11.5 1.4 5.1 57 57 A V E + I 0 68C 17 11,-3.0 11,-1.9 -2,-0.4 2,-0.3 -0.941 32.2 175.8-118.1 102.6 11.5 3.7 2.1 58 58 A E - 0 0 87 -2,-0.6 2,-0.2 9,-0.2 9,-0.1 -0.849 20.6-154.5-118.3 149.1 10.7 7.1 3.6 59 59 A Q - 0 0 38 -2,-0.3 3,-0.0 1,-0.2 8,-0.0 -0.571 44.4 -70.7-106.5 172.5 10.5 10.7 2.3 60 60 A E - 0 0 146 -2,-0.2 2,-1.1 1,-0.1 -1,-0.2 -0.267 65.1 -91.8 -55.6 153.2 11.0 14.1 4.0 61 61 A E S S+ 0 0 128 94,-0.1 2,-0.4 -3,-0.1 94,-0.2 -0.616 73.2 145.9 -74.9 100.8 8.1 14.8 6.5 62 62 A K > - 0 0 126 -2,-1.1 3,-1.7 -3,-0.0 93,-0.3 -0.999 54.0-100.6-142.7 136.7 5.8 16.7 4.2 63 63 A E T 3 S+ 0 0 94 -2,-0.4 3,-0.1 1,-0.2 188,-0.0 -0.234 105.6 16.7 -52.5 138.8 2.0 16.9 4.0 64 64 A G T 3 S+ 0 0 12 1,-0.3 220,-2.5 219,-0.1 -1,-0.2 0.353 98.7 113.1 82.4 -6.4 0.5 14.7 1.2 65 65 A D < - 0 0 5 -3,-1.7 89,-2.2 218,-0.2 90,-0.4 -0.483 55.9-136.9 -95.8 169.6 3.6 12.6 0.7 66 66 A L E - J 0 153C 1 87,-0.3 2,-0.3 88,-0.2 219,-0.1 -0.985 13.0-165.3-134.9 140.6 3.8 8.8 1.5 67 67 A N E - J 0 152C 9 85,-3.5 85,-2.1 -2,-0.4 2,-0.3 -0.737 12.0-167.5-109.5 163.2 6.3 6.4 3.1 68 68 A F E +IJ 57 151C 0 -11,-1.9 -11,-3.0 -2,-0.3 2,-0.3 -0.990 9.6 167.7-151.0 153.1 6.1 2.6 2.9 69 69 A A E -IJ 56 150C 5 81,-2.4 81,-3.3 -2,-0.3 2,-0.3 -0.974 24.2-136.6-161.2 145.6 7.8 -0.2 4.7 70 70 A T E -IJ 55 149C 0 -15,-2.0 -15,-2.6 -2,-0.3 2,-0.4 -0.756 16.9-158.0-100.1 158.0 7.7 -3.9 5.2 71 71 A T E -IJ 54 148C 13 77,-2.1 77,-1.9 -2,-0.3 2,-0.6 -0.991 9.0-156.7-131.1 139.7 8.1 -5.6 8.5 72 72 A V E -IJ 53 147C 5 -19,-2.2 -19,-1.8 -2,-0.4 2,-0.7 -0.974 16.6-163.7-113.6 109.0 9.1 -9.2 9.1 73 73 A L E -IJ 52 146C 0 73,-3.3 73,-2.7 -2,-0.6 -21,-0.2 -0.868 14.7-136.6 -98.8 114.4 7.8 -10.1 12.6 74 74 A Y - 0 0 71 -23,-2.4 66,-0.2 -2,-0.7 2,-0.2 -0.329 18.5-109.8 -73.8 151.8 9.5 -13.2 13.9 75 75 A P + 0 0 41 0, 0.0 2,-0.3 0, 0.0 68,-0.1 -0.564 63.8 100.6 -79.5 147.1 7.5 -16.0 15.7 76 76 A G - 0 0 26 64,-0.3 7,-2.2 66,-0.3 2,-0.3 -0.913 51.6-119.4 162.2 176.1 8.0 -16.4 19.4 77 77 A K E -N 82 0D 84 -2,-0.3 2,-0.7 5,-0.3 5,-0.2 -0.992 6.2-146.9-142.9 147.1 6.5 -15.8 22.9 78 78 A V E > S-N 81 0D 1 3,-2.8 3,-1.8 -2,-0.3 2,-0.6 -0.925 85.2 -50.2-108.6 99.0 7.6 -13.9 26.0 79 79 A G T 3 S- 0 0 37 -2,-0.7 -42,-0.0 1,-0.3 -45,-0.0 -0.637 125.7 -20.6 69.9-115.2 5.9 -16.2 28.6 80 80 A K T 3 S+ 0 0 142 -2,-0.6 94,-1.9 -3,-0.1 2,-0.5 0.549 118.2 98.2 -96.8 -14.2 2.3 -16.5 27.2 81 81 A E E < S-NO 78 173D 7 -3,-1.8 -3,-2.8 92,-0.2 92,-0.2 -0.701 71.8-127.9 -86.4 126.0 2.4 -13.3 25.0 82 82 A F E -N 77 0D 10 90,-1.5 -5,-0.3 -2,-0.5 90,-0.2 -0.265 38.8 -87.2 -64.1 149.2 3.2 -13.6 21.3 83 83 A F + 0 0 8 -7,-2.2 57,-2.5 57,-0.3 2,-0.3 -0.294 57.2 173.6 -54.1 140.4 5.9 -11.5 19.8 84 84 A F B -Q 139 0E 6 55,-0.2 55,-0.2 -3,-0.1 2,-0.2 -0.930 34.9 -99.8-144.5 164.8 4.8 -8.0 18.7 85 85 A T - 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