==== 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 08-SEP-03 1QXR . COMPND 2 MOLECULE: GLUCOSE-6-PHOSPHATE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS FURIOSUS; . AUTHOR M.K.SWAN,J.T.G.SOLOMONS,C.C.BEESON,P.HANSEN,P.SCHONHEIT, . 374 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16936.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 254 67.9 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 . 40 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 7.5 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 0 237 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 134.5 12.8 20.4 -8.4 2 2 A Y - 0 0 70 1,-0.1 2,-0.2 319,-0.1 319,-0.1 -0.353 360.0-114.5 -68.8 152.2 10.5 17.4 -8.8 3 3 A K - 0 0 76 317,-0.4 -1,-0.1 1,-0.1 319,-0.0 -0.538 33.8-104.5 -86.6 153.0 11.5 14.2 -7.1 4 4 A E - 0 0 118 -2,-0.2 2,-0.1 314,-0.1 -1,-0.1 -0.633 27.5-131.8 -80.8 127.7 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 -0.487 36.3 173.9 -68.5 153.4 9.6 8.4 -9.5 6 6 A F E -A 317 0A 64 311,-0.9 311,-2.6 -2,-0.1 2,-0.4 -0.977 27.3-136.8-155.4 162.4 11.1 5.0 -9.0 7 7 A G E -A 316 0A 31 -2,-0.3 2,-0.4 309,-0.2 309,-0.2 -0.962 17.0-168.8-124.3 143.9 10.2 1.4 -8.7 8 8 A V E -A 315 0A 16 307,-2.5 307,-3.6 -2,-0.4 2,-0.4 -0.996 24.1-117.5-130.7 141.2 11.6 -1.0 -6.2 9 9 A K E -A 314 0A 101 -2,-0.4 9,-2.2 305,-0.2 2,-0.5 -0.621 23.9-164.3 -80.1 126.3 11.2 -4.8 -6.0 10 10 A V B -G 17 0B 3 303,-2.6 2,-0.7 -2,-0.4 7,-0.2 -0.966 12.9-143.3-110.8 126.8 9.5 -6.2 -2.9 11 11 A D > - 0 0 71 5,-2.2 4,-2.8 -2,-0.5 3,-0.3 -0.818 6.0-161.1 -92.1 110.9 9.9 -9.9 -2.2 12 12 A F T 4 S+ 0 0 39 -2,-0.7 -1,-0.2 1,-0.2 135,-0.1 0.711 89.1 55.1 -68.9 -15.9 6.7 -11.2 -0.8 13 13 A E T 4 S+ 0 0 114 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.843 124.8 18.3 -84.3 -37.0 8.4 -14.3 0.5 14 14 A T T 4 S- 0 0 60 -3,-0.3 -2,-0.2 2,-0.1 -1,-0.1 0.531 91.6-127.3-110.5 -12.6 11.1 -12.5 2.5 15 15 A G < + 0 0 0 -4,-2.8 2,-0.3 1,-0.2 55,-0.2 0.493 56.8 149.9 73.2 2.0 9.7 -8.9 3.0 16 16 A I - 0 0 82 -5,-0.3 -5,-2.2 -6,-0.1 2,-0.5 -0.510 30.5-160.8 -73.0 131.4 13.0 -7.6 1.6 17 17 A I B > -G 10 0B 6 -2,-0.3 3,-1.6 -7,-0.2 -7,-0.2 -0.964 19.7-122.6-111.7 123.9 12.7 -4.2 -0.3 18 18 A E T 3 S+ 0 0 107 -9,-2.2 37,-0.0 -2,-0.5 0, 0.0 -0.359 96.1 10.6 -58.1 137.3 15.5 -3.1 -2.7 19 19 A G T 3 S+ 0 0 84 1,-0.2 -1,-0.3 -11,-0.1 2,-0.1 0.495 96.7 133.0 74.4 2.9 16.9 0.3 -1.7 20 20 A A < - 0 0 26 -3,-1.6 2,-0.5 37,-0.1 -1,-0.2 -0.470 59.2-115.7 -85.0 158.2 15.1 0.4 1.8 21 21 A K E -H 56 0C 137 35,-2.8 35,-2.5 -2,-0.1 2,-0.2 -0.860 33.8-135.5 -95.5 124.0 16.8 1.3 5.1 22 22 A K E -H 55 0C 104 -2,-0.5 2,-0.4 33,-0.2 33,-0.2 -0.489 20.0-173.8 -86.5 145.0 16.8 -1.5 7.6 23 23 A S E -H 54 0C 38 31,-2.0 31,-2.1 -2,-0.2 2,-0.5 -0.998 7.4-160.0-132.8 133.9 15.9 -1.5 11.3 24 24 A V E -H 53 0C 51 -2,-0.4 2,-0.6 29,-0.2 29,-0.2 -0.978 2.7-166.9-122.0 128.4 16.4 -4.4 13.6 25 25 A R E -H 52 0C 86 27,-2.8 26,-2.6 -2,-0.5 27,-1.7 -0.960 8.7-167.9-113.7 116.9 14.6 -4.7 16.9 26 26 A R E > -H 50 0C 109 -2,-0.6 3,-1.5 24,-0.3 24,-0.2 -0.586 39.9-102.5 -94.1 163.2 15.8 -7.4 19.3 27 27 A L G > S+ 0 0 0 22,-2.6 3,-2.2 1,-0.3 17,-0.1 0.882 122.3 61.9 -51.6 -38.6 14.0 -8.6 22.4 28 28 A S G 3 S+ 0 0 47 1,-0.3 3,-0.5 21,-0.2 -1,-0.3 0.797 94.0 63.9 -59.8 -27.4 16.5 -6.4 24.5 29 29 A D G < S+ 0 0 79 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.509 95.1 63.1 -73.9 -2.0 15.1 -3.4 22.7 30 30 A M X> + 0 0 0 -3,-2.2 3,-1.3 -4,-0.2 4,-0.5 -0.345 64.4 161.8-124.2 54.9 11.7 -3.9 24.2 31 31 A E T 34 S+ 0 0 147 -3,-0.5 -3,-0.0 1,-0.3 6,-0.0 -0.554 72.2 17.9 -77.5 135.6 12.1 -3.5 28.0 32 32 A G T 34 S+ 0 0 42 -2,-0.3 -1,-0.3 2,-0.1 5,-0.0 0.535 100.9 100.5 82.5 8.7 8.8 -2.9 29.8 33 33 A Y T <4 + 0 0 21 -3,-1.3 2,-0.2 134,-0.1 -2,-0.1 0.834 67.8 61.1 -94.3 -38.2 6.8 -4.1 26.8 34 34 A F S < S- 0 0 9 -4,-0.5 -2,-0.1 1,-0.1 3,-0.1 -0.624 73.9-135.1 -93.9 150.3 5.8 -7.7 27.8 35 35 A V S S+ 0 0 53 -2,-0.2 2,-1.3 1,-0.2 3,-0.1 0.886 95.3 64.1 -70.3 -39.8 3.8 -8.6 30.9 36 36 A D > + 0 0 67 42,-0.3 4,-2.0 1,-0.2 -1,-0.2 -0.680 61.5 177.1 -90.1 84.1 6.0 -11.5 32.1 37 37 A E H > S+ 0 0 107 -2,-1.3 4,-2.8 1,-0.2 5,-0.2 0.791 77.7 58.1 -56.8 -32.0 9.2 -9.6 32.9 38 38 A R H > S+ 0 0 216 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.940 107.0 44.4 -66.7 -48.0 10.8 -12.9 34.1 39 39 A A H > S+ 0 0 24 -3,-0.2 4,-2.7 2,-0.2 5,-0.2 0.901 114.5 52.5 -64.3 -34.6 10.3 -14.7 30.9 40 40 A W H X S+ 0 0 19 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.981 110.6 44.3 -61.6 -58.3 11.6 -11.6 29.1 41 41 A K H X S+ 0 0 96 -4,-2.8 4,-2.2 1,-0.2 5,-0.2 0.864 115.3 51.1 -55.9 -37.4 14.8 -11.2 31.1 42 42 A E H X S+ 0 0 131 -4,-2.3 4,-2.7 -5,-0.2 -1,-0.2 0.944 111.0 45.8 -65.7 -49.5 15.3 -15.0 30.7 43 43 A L H X>S+ 0 0 32 -4,-2.7 4,-2.7 2,-0.2 5,-2.3 0.860 113.4 51.0 -62.4 -37.5 14.9 -15.0 26.9 44 44 A V H <5S+ 0 0 30 -4,-2.7 -2,-0.2 3,-0.2 -1,-0.2 0.950 113.1 43.7 -64.9 -50.9 17.2 -11.9 26.6 45 45 A E H <5S+ 0 0 157 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.939 117.9 46.7 -59.5 -49.0 20.0 -13.5 28.7 46 46 A K H <5S- 0 0 134 -4,-2.7 -2,-0.2 -5,-0.2 -3,-0.2 0.967 143.7 -28.2 -59.3 -59.8 19.6 -16.8 26.9 47 47 A E T <5 - 0 0 107 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.1 0.580 59.7-143.3-139.0 -11.1 19.5 -15.6 23.3 48 48 A D < - 0 0 29 -5,-2.3 -4,-0.2 -8,-0.2 3,-0.1 0.930 35.3-156.6 41.3 60.7 18.1 -12.1 22.8 49 49 A P - 0 0 21 0, 0.0 -22,-2.6 0, 0.0 2,-0.4 -0.154 21.3 -97.7 -66.4 160.4 16.3 -13.1 19.6 50 50 A V E -H 26 0C 32 -24,-0.2 -24,-0.3 1,-0.2 3,-0.1 -0.652 32.9-168.8 -75.6 127.7 15.4 -10.6 16.9 51 51 A V E - 0 0 0 -26,-2.6 23,-2.3 -2,-0.4 2,-0.3 0.907 63.6 -20.7 -86.6 -43.4 11.7 -9.8 17.4 52 52 A Y E -HI 25 73C 15 -27,-1.7 -27,-2.8 21,-0.2 2,-0.4 -0.992 49.5-145.5-159.8 161.4 11.3 -7.9 14.1 53 53 A E E -HI 24 72C 23 19,-1.9 19,-2.8 -2,-0.3 2,-0.4 -0.964 14.0-156.4-128.6 141.5 13.0 -6.1 11.2 54 54 A V E -HI 23 71C 31 -31,-2.1 -31,-2.0 -2,-0.4 2,-0.5 -0.954 5.8-161.5-120.0 138.2 11.6 -3.2 9.2 55 55 A Y E -HI 22 70C 20 15,-2.7 15,-2.1 -2,-0.4 2,-0.4 -0.970 24.6-171.0-119.0 108.2 12.7 -2.2 5.7 56 56 A A E -HI 21 69C 10 -35,-2.5 -35,-2.8 -2,-0.5 2,-0.6 -0.826 26.4-169.5-111.9 139.1 11.6 1.4 5.2 57 57 A V E + I 0 68C 16 11,-3.2 11,-2.1 -2,-0.4 2,-0.3 -0.919 31.4 176.0-121.7 102.1 11.5 3.7 2.2 58 58 A E - 0 0 89 -2,-0.6 2,-0.2 9,-0.2 9,-0.1 -0.801 20.6-153.9-116.5 152.5 10.8 7.1 3.6 59 59 A Q - 0 0 37 -2,-0.3 8,-0.0 1,-0.2 3,-0.0 -0.560 43.6 -72.3-108.8 174.1 10.5 10.7 2.3 60 60 A E - 0 0 148 -2,-0.2 2,-1.1 1,-0.1 -1,-0.2 -0.387 64.7 -91.7 -64.1 149.7 11.0 14.1 4.0 61 61 A E S S+ 0 0 124 94,-0.1 2,-0.3 -3,-0.1 94,-0.2 -0.520 73.2 142.4 -70.3 97.7 8.2 14.9 6.4 62 62 A K > - 0 0 128 -2,-1.1 3,-1.5 -3,-0.0 93,-0.3 -0.999 55.6-100.6-143.8 136.8 5.8 16.8 4.2 63 63 A E T 3 S+ 0 0 93 -2,-0.3 3,-0.1 1,-0.2 188,-0.0 -0.242 105.8 18.9 -53.1 138.1 2.0 16.9 4.0 64 64 A G T 3 S+ 0 0 13 1,-0.3 220,-2.4 219,-0.1 -1,-0.2 0.160 99.0 110.5 89.8 -19.0 0.5 14.8 1.2 65 65 A D < - 0 0 5 -3,-1.5 89,-2.1 218,-0.2 90,-0.4 -0.358 56.8-136.4 -87.0 169.1 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 -0.982 12.5-163.1-137.6 140.3 3.9 8.9 1.5 67 67 A N E - J 0 152C 10 85,-2.9 85,-2.0 -2,-0.3 2,-0.3 -0.773 12.0-166.5-106.7 156.8 6.3 6.4 3.2 68 68 A F E +IJ 57 151C 0 -11,-2.1 -11,-3.2 -2,-0.3 2,-0.3 -0.995 10.3 167.5-144.5 152.5 6.1 2.6 2.9 69 69 A A E -IJ 56 150C 5 81,-2.3 81,-2.7 -2,-0.3 2,-0.3 -0.978 24.0-138.9-158.6 142.6 7.8 -0.2 4.8 70 70 A T E -IJ 55 149C 0 -15,-2.1 -15,-2.7 -2,-0.3 2,-0.4 -0.794 16.8-155.4 -98.4 158.0 7.6 -3.9 5.2 71 71 A T E -IJ 54 148C 13 77,-2.2 77,-1.8 -2,-0.3 2,-0.6 -0.987 7.6-156.8-128.6 136.7 8.0 -5.6 8.6 72 72 A V E -IJ 53 147C 4 -19,-2.8 -19,-1.9 -2,-0.4 2,-0.7 -0.963 16.2-165.8-111.2 107.9 9.1 -9.2 9.1 73 73 A L E -IJ 52 146C 0 73,-3.3 73,-2.8 -2,-0.6 -21,-0.2 -0.871 14.0-138.9 -99.4 113.0 7.7 -10.1 12.5 74 74 A Y - 0 0 71 -23,-2.3 66,-0.2 -2,-0.7 2,-0.2 -0.338 19.3-105.9 -76.3 152.7 9.4 -13.3 13.9 75 75 A P + 0 0 43 0, 0.0 2,-0.3 0, 0.0 68,-0.1 -0.497 64.2 110.1 -75.3 144.1 7.4 -16.1 15.6 76 76 A G - 0 0 26 64,-0.3 7,-2.8 66,-0.3 2,-0.3 -0.890 48.3-128.4 165.7 166.7 7.9 -16.3 19.4 77 77 A K E -N 82 0D 88 5,-0.3 2,-0.7 -2,-0.3 5,-0.3 -0.987 7.6-147.1-136.3 145.5 6.3 -15.9 22.8 78 78 A V E > S-N 81 0D 1 3,-3.5 3,-2.2 -2,-0.3 2,-0.6 -0.931 82.3 -52.0-108.4 102.3 7.4 -14.1 25.9 79 79 A G T 3 S- 0 0 36 -2,-0.7 -42,-0.0 1,-0.3 -45,-0.0 -0.554 125.5 -20.2 66.2-112.6 5.8 -16.4 28.4 80 80 A K T 3 S+ 0 0 139 -2,-0.6 94,-2.0 -3,-0.1 2,-0.4 0.605 119.6 99.2 -97.0 -12.2 2.3 -16.7 27.2 81 81 A E E < S-NO 78 173D 7 -3,-2.2 -3,-3.5 92,-0.2 92,-0.2 -0.624 72.3-125.6 -87.0 127.7 2.4 -13.4 25.1 82 82 A F E -N 77 0D 11 90,-1.9 -5,-0.3 -2,-0.4 90,-0.2 -0.320 37.4 -90.1 -65.9 145.9 3.0 -13.6 21.3 83 83 A F + 0 0 6 -7,-2.8 57,-2.2 57,-0.3 2,-0.3 -0.268 58.3 171.7 -50.8 139.7 5.9 -11.6 19.7 84 84 A F B -Q 139 0E 6 55,-0.2 55,-0.2 -3,-0.1 2,-0.2 -0.958 35.6 -97.9-149.1 165.0 4.7 -8.1 18.7 85 85 A T - 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