==== 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 09-SEP-03 1QY4 . 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) . 16694.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 258 69.0 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 . 43 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 7.0 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+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 0 236 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 145.1 12.5 20.6 -8.3 2 2 A Y - 0 0 68 1,-0.1 2,-0.2 319,-0.1 319,-0.1 -0.370 360.0-122.1 -71.2 148.3 10.5 17.4 -8.8 3 3 A K - 0 0 75 317,-0.4 -1,-0.1 -2,-0.1 319,-0.0 -0.558 33.6-103.0 -87.3 153.5 11.5 14.2 -7.2 4 4 A E - 0 0 110 -2,-0.2 -1,-0.1 314,-0.1 2,-0.1 -0.645 28.7-130.3 -80.6 127.8 12.2 11.2 -9.4 5 5 A P + 0 0 1 0, 0.0 2,-0.3 0, 0.0 313,-0.2 -0.450 36.5 179.4 -67.3 153.0 9.6 8.5 -9.5 6 6 A F E -A 317 0A 64 311,-1.1 311,-2.8 -2,-0.1 2,-0.4 -0.988 26.3-140.7-152.5 159.4 11.0 5.1 -8.9 7 7 A G E -A 316 0A 32 -2,-0.3 2,-0.3 309,-0.3 309,-0.2 -0.979 17.7-171.4-122.0 138.7 10.0 1.4 -8.7 8 8 A V E -A 315 0A 16 307,-2.6 307,-3.5 -2,-0.4 2,-0.4 -0.972 24.9-117.3-124.2 144.3 11.6 -1.0 -6.1 9 9 A K E -A 314 0A 94 -2,-0.3 9,-2.0 305,-0.2 2,-0.5 -0.651 23.3-163.8 -83.1 134.1 11.1 -4.7 -5.9 10 10 A V B -G 17 0B 3 303,-2.4 2,-0.8 -2,-0.4 7,-0.2 -0.982 13.3-142.9-115.8 121.2 9.5 -6.1 -2.8 11 11 A D >> - 0 0 73 5,-2.3 4,-3.0 -2,-0.5 3,-0.6 -0.782 6.7-158.8 -85.0 110.7 9.9 -9.8 -2.2 12 12 A F T 34 S+ 0 0 44 -2,-0.8 -1,-0.1 1,-0.2 135,-0.1 0.587 89.4 53.5 -66.4 -10.6 6.6 -11.1 -0.8 13 13 A E T 34 S+ 0 0 125 3,-0.1 -1,-0.2 1,-0.1 -2,-0.0 0.779 124.3 21.3 -94.6 -31.0 8.3 -14.2 0.7 14 14 A T T <4 S- 0 0 56 -3,-0.6 -2,-0.2 2,-0.1 3,-0.1 0.548 92.3-129.0-112.8 -15.9 11.1 -12.3 2.6 15 15 A G < + 0 0 0 -4,-3.0 2,-0.3 1,-0.3 55,-0.2 0.528 55.7 151.9 75.9 6.4 9.6 -8.8 3.0 16 16 A I - 0 0 83 -5,-0.5 -5,-2.3 -6,-0.1 2,-0.5 -0.526 30.1-158.7 -77.9 131.8 12.9 -7.5 1.6 17 17 A I B > -G 10 0B 7 -2,-0.3 3,-1.8 -7,-0.2 -7,-0.2 -0.938 20.2-118.5-110.4 126.7 12.7 -4.1 -0.2 18 18 A E T 3 S+ 0 0 107 -9,-2.0 3,-0.1 -2,-0.5 37,-0.0 -0.308 96.8 3.4 -54.0 134.7 15.4 -2.9 -2.7 19 19 A G T 3 S+ 0 0 86 1,-0.2 -1,-0.3 -11,-0.0 2,-0.1 0.518 97.9 139.3 65.8 7.1 17.1 0.2 -1.6 20 20 A A < - 0 0 25 -3,-1.8 2,-0.6 37,-0.1 37,-0.2 -0.408 57.3-113.2 -80.6 159.1 15.2 0.4 1.7 21 21 A K E -H 56 0C 127 35,-3.1 35,-2.7 -2,-0.1 2,-0.3 -0.854 34.4-136.4 -94.7 121.8 16.7 1.4 5.1 22 22 A K E -H 55 0C 103 -2,-0.6 2,-0.4 33,-0.2 33,-0.2 -0.546 20.1-174.7 -82.5 137.0 16.8 -1.5 7.5 23 23 A S E -H 54 0C 34 31,-2.2 31,-2.7 -2,-0.3 2,-0.5 -0.998 8.2-161.2-128.5 129.8 15.9 -1.4 11.2 24 24 A V E -H 53 0C 55 -2,-0.4 2,-0.6 29,-0.2 29,-0.2 -0.926 3.2-166.6-114.7 130.6 16.3 -4.4 13.5 25 25 A R E -H 52 0C 85 27,-3.2 26,-3.1 -2,-0.5 27,-1.9 -0.939 5.8-171.1-120.2 112.7 14.6 -4.9 16.8 26 26 A R E > -H 50 0C 111 -2,-0.6 3,-1.4 24,-0.3 24,-0.3 -0.497 42.4-102.5 -88.0 164.9 15.8 -7.6 19.2 27 27 A L G > S+ 0 0 0 22,-3.3 3,-2.4 1,-0.3 17,-0.1 0.898 121.8 64.4 -55.4 -34.8 14.0 -8.7 22.4 28 28 A S G > S+ 0 0 47 1,-0.3 3,-0.6 21,-0.2 -1,-0.3 0.804 93.0 62.5 -59.1 -29.6 16.6 -6.6 24.3 29 29 A D G < S+ 0 0 77 -3,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.408 96.9 61.9 -74.7 4.6 15.2 -3.5 22.6 30 30 A M G X + 0 0 0 -3,-2.4 3,-1.5 -4,-0.1 4,-0.5 -0.211 62.4 158.7-129.4 46.0 11.8 -4.0 24.2 31 31 A E T < S+ 0 0 139 -3,-0.6 -3,-0.0 1,-0.2 6,-0.0 -0.509 73.2 22.3 -69.7 135.0 12.2 -3.8 28.0 32 32 A G T 3 S+ 0 0 42 -2,-0.2 -1,-0.2 2,-0.1 5,-0.0 0.494 100.0 96.8 88.5 6.0 8.9 -2.9 29.7 33 33 A Y < + 0 0 13 -3,-1.5 2,-0.3 134,-0.1 -2,-0.1 0.773 69.5 63.1 -97.3 -31.9 6.8 -4.2 26.8 34 34 A F S S- 0 0 9 -4,-0.5 -2,-0.1 1,-0.1 3,-0.1 -0.668 71.4-136.1-100.6 150.9 5.9 -7.7 27.8 35 35 A V S S+ 0 0 50 -2,-0.3 2,-1.7 1,-0.2 3,-0.2 0.933 95.5 62.6 -68.0 -47.0 3.8 -8.8 30.8 36 36 A D > + 0 0 70 42,-0.4 4,-2.3 1,-0.2 -1,-0.2 -0.611 61.2 174.8 -85.7 83.4 6.0 -11.6 32.0 37 37 A E H > S+ 0 0 99 -2,-1.7 4,-3.0 1,-0.2 5,-0.3 0.868 79.0 56.3 -57.1 -35.2 9.2 -9.7 32.8 38 38 A R H > S+ 0 0 209 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.921 108.2 45.2 -64.6 -43.6 10.7 -13.0 34.1 39 39 A A H > S+ 0 0 19 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.900 113.9 52.3 -66.9 -34.9 10.2 -14.8 30.9 40 40 A W H X S+ 0 0 19 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.919 110.2 45.1 -64.1 -51.1 11.5 -11.7 29.0 41 41 A K H X S+ 0 0 93 -4,-3.0 4,-2.3 2,-0.2 5,-0.3 0.900 113.0 53.8 -62.1 -39.6 14.8 -11.5 31.1 42 42 A E H X S+ 0 0 141 -4,-2.3 4,-2.5 -5,-0.3 -2,-0.2 0.986 112.8 41.2 -58.1 -57.4 15.1 -15.2 30.6 43 43 A L H X>S+ 0 0 22 -4,-2.7 4,-2.3 1,-0.2 5,-2.2 0.832 115.9 49.3 -60.4 -38.4 14.8 -15.1 26.8 44 44 A V H <5S+ 0 0 29 -4,-2.7 -1,-0.2 3,-0.2 -2,-0.2 0.970 114.2 44.2 -65.3 -52.0 17.0 -11.9 26.4 45 45 A E H <5S+ 0 0 156 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.876 118.6 47.5 -58.7 -42.5 19.9 -13.3 28.6 46 46 A K H <5S- 0 0 144 -4,-2.5 -2,-0.2 -5,-0.3 -3,-0.2 0.982 141.4 -25.9 -63.6 -67.2 19.6 -16.7 26.8 47 47 A E T <5 - 0 0 108 -4,-2.3 -3,-0.2 -5,-0.1 -2,-0.1 0.544 65.8-140.4-132.0 -12.0 19.5 -15.7 23.1 48 48 A D < - 0 0 35 -5,-2.2 -4,-0.2 1,-0.1 3,-0.1 0.945 31.1-150.3 45.9 70.3 18.1 -12.2 22.6 49 49 A P - 0 0 18 0, 0.0 -22,-3.3 0, 0.0 2,-0.4 -0.303 17.1-109.5 -74.5 150.3 16.0 -12.9 19.5 50 50 A V E -H 26 0C 25 -24,-0.3 -24,-0.3 1,-0.2 3,-0.1 -0.643 30.2-170.7 -68.5 124.4 15.2 -10.5 16.8 51 51 A V E - 0 0 0 -26,-3.1 23,-2.6 -2,-0.4 2,-0.3 0.830 64.3 -11.9 -89.5 -38.5 11.5 -9.8 17.3 52 52 A Y E -HI 25 73C 12 -27,-1.9 -27,-3.2 21,-0.2 -1,-0.4 -0.996 50.1-148.7-160.0 159.8 11.2 -7.9 14.0 53 53 A E E -HI 24 72C 26 19,-2.2 19,-2.7 -2,-0.3 2,-0.4 -0.949 15.7-156.2-124.4 144.4 12.9 -6.2 11.1 54 54 A V E -HI 23 71C 29 -31,-2.7 -31,-2.2 -2,-0.3 2,-0.7 -0.990 6.3-160.7-125.7 131.2 11.6 -3.2 9.1 55 55 A Y E -HI 22 70C 19 15,-3.0 15,-1.9 -2,-0.4 2,-0.4 -0.910 23.9-171.9-108.9 106.9 12.5 -2.2 5.6 56 56 A A E -HI 21 69C 7 -35,-2.7 -35,-3.1 -2,-0.7 2,-0.6 -0.817 26.7-173.2-111.0 134.9 11.6 1.4 5.1 57 57 A V E + I 0 68C 17 11,-2.8 11,-2.0 -2,-0.4 2,-0.3 -0.949 31.7 179.5-115.9 105.7 11.5 3.7 2.1 58 58 A E - 0 0 86 -2,-0.6 2,-0.2 9,-0.2 9,-0.1 -0.820 20.0-152.7-117.7 151.8 10.8 7.1 3.6 59 59 A Q - 0 0 36 -2,-0.3 2,-0.1 1,-0.1 8,-0.1 -0.590 44.1 -74.4-106.7 170.8 10.4 10.6 2.3 60 60 A E - 0 0 136 -2,-0.2 2,-0.8 1,-0.1 5,-0.1 -0.451 63.5 -94.9 -62.5 139.7 11.0 14.0 3.9 61 61 A E S S+ 0 0 134 -2,-0.1 2,-0.3 94,-0.1 94,-0.2 -0.467 73.9 141.6 -62.1 103.5 8.2 14.6 6.4 62 62 A K > - 0 0 121 -2,-0.8 3,-1.8 3,-0.0 93,-0.3 -0.994 56.3 -95.8-150.2 135.7 5.9 16.7 4.3 63 63 A E T 3 S+ 0 0 94 -2,-0.3 3,-0.1 1,-0.2 188,-0.0 -0.205 106.3 16.3 -53.6 138.4 2.1 16.8 4.0 64 64 A G T 3 S+ 0 0 11 1,-0.3 220,-2.5 219,-0.1 -1,-0.2 0.220 98.6 111.3 89.2 -16.1 0.6 14.8 1.2 65 65 A D < - 0 0 6 -3,-1.8 89,-2.4 218,-0.2 90,-0.4 -0.403 56.7-136.5 -88.0 166.9 3.7 12.6 0.6 66 66 A L E - J 0 153C 1 87,-0.3 2,-0.3 88,-0.2 219,-0.1 -0.962 13.5-164.2-133.1 145.4 3.9 8.9 1.5 67 67 A N E - J 0 152C 9 85,-3.0 85,-2.1 -2,-0.4 2,-0.3 -0.797 11.7-164.7-111.7 157.4 6.3 6.4 3.1 68 68 A F E +IJ 57 151C 0 -11,-2.0 -11,-2.8 -2,-0.3 2,-0.3 -0.990 9.5 171.9-144.3 157.2 6.1 2.7 2.9 69 69 A A E -IJ 56 150C 5 81,-2.5 81,-3.3 -2,-0.3 2,-0.3 -0.981 22.7-140.6-159.5 140.1 7.7 -0.2 4.8 70 70 A T E -IJ 55 149C 0 -15,-1.9 -15,-3.0 -2,-0.3 2,-0.4 -0.821 17.1-159.4-100.4 154.4 7.6 -3.9 5.2 71 71 A T E -IJ 54 148C 15 77,-2.0 77,-1.8 -2,-0.3 2,-0.6 -0.992 8.3-157.4-126.4 134.7 8.0 -5.5 8.6 72 72 A V E -IJ 53 147C 3 -19,-2.7 -19,-2.2 -2,-0.4 2,-0.6 -0.973 15.3-165.3-109.3 111.1 9.0 -9.1 9.1 73 73 A L E -IJ 52 146C 0 73,-3.2 73,-2.7 -2,-0.6 -21,-0.2 -0.891 15.8-135.4 -99.0 114.5 7.6 -10.0 12.6 74 74 A Y - 0 0 70 -23,-2.6 66,-0.2 -2,-0.6 9,-0.1 -0.315 18.8-107.2 -72.9 149.3 9.3 -13.2 13.9 75 75 A P + 0 0 43 0, 0.0 2,-0.2 0, 0.0 68,-0.1 -0.461 65.0 104.5 -71.0 147.6 7.3 -16.1 15.5 76 76 A G - 0 0 27 66,-0.4 7,-2.1 64,-0.4 2,-0.3 -0.871 50.3-123.4 162.2 170.2 7.8 -16.5 19.3 77 77 A K E -N 82 0D 75 5,-0.3 2,-0.6 -2,-0.2 5,-0.3 -0.975 6.5-149.1-136.0 151.4 6.3 -15.9 22.8 78 78 A V E > S-N 81 0D 1 3,-3.2 3,-2.1 -2,-0.3 2,-0.7 -0.922 84.0 -51.4-114.3 96.8 7.4 -14.2 25.9 79 79 A G T 3 S- 0 0 40 -2,-0.6 95,-0.0 1,-0.3 -42,-0.0 -0.611 126.4 -18.9 72.2-110.1 5.7 -16.5 28.4 80 80 A K T 3 S+ 0 0 132 -2,-0.7 94,-1.9 -3,-0.1 2,-0.6 0.484 119.8 101.5-100.6 -7.2 2.1 -16.6 27.1 81 81 A E E < -NO 78 173D 6 -3,-2.1 -3,-3.2 92,-0.2 92,-0.2 -0.723 68.8-131.8 -91.7 119.6 2.5 -13.5 25.0 82 82 A F E -N 77 0D 5 90,-1.4 -5,-0.3 -2,-0.6 90,-0.2 -0.239 37.2 -89.3 -59.8 145.0 3.1 -13.6 21.3 83 83 A F + 0 0 7 -7,-2.1 57,-2.3 57,-0.3 2,-0.3 -0.257 57.6 170.9 -52.9 139.5 5.8 -11.6 19.7 84 84 A F B -Q 139 0E 5 55,-0.2 55,-0.2 -3,-0.1 2,-0.2 -0.930 36.1 -98.6-147.4 165.1 4.7 -8.1 18.6 85 85 A T - 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