==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 16-AUG-04 1X7N . COMPND 2 MOLECULE: GLUCOSE-6-PHOSPHATE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS FURIOSUS; . AUTHOR J.M.BERRISFORD,J.AKERBOOM,S.BROUNS,S.E.SEDELNIKOVA,A.P.TURNB . 189 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10591.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 119 63.0 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 . 68 36.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 20 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 13 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 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 1 0 0 0 1 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 . 5 1 0 2 1 4 0 1 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 1 1 1 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 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 0 A M 0 0 187 0, 0.0 2,-0.6 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 165.4 -19.7 -18.5 1.4 2 1 A M - 0 0 158 3,-0.0 2,-0.6 0, 0.0 3,-0.0 -0.824 360.0-151.7 -88.5 123.1 -19.5 -15.1 3.0 3 2 A Y - 0 0 182 -2,-0.6 2,-0.0 3,-0.0 0, 0.0 -0.867 27.3-122.7 -88.1 118.0 -18.0 -12.5 0.8 4 3 A K - 0 0 105 -2,-0.6 -1,-0.0 1,-0.1 0, 0.0 -0.308 30.6 -98.9 -62.0 154.1 -16.4 -10.0 3.2 5 4 A E - 0 0 164 1,-0.0 -1,-0.1 -3,-0.0 2,-0.1 -0.629 31.4-135.0 -82.8 122.2 -17.5 -6.5 3.0 6 5 A P + 0 0 112 0, 0.0 2,-0.3 0, 0.0 -1,-0.0 -0.444 33.5 177.7 -68.3 152.7 -15.3 -4.1 1.0 7 6 A F - 0 0 118 -2,-0.1 2,-0.4 2,-0.0 0, 0.0 -0.993 28.8-137.7-153.0 159.4 -14.7 -0.8 2.7 8 7 A G - 0 0 78 -2,-0.3 2,-0.4 2,-0.0 0, 0.0 -0.908 19.1-168.7-110.4 145.1 -12.9 2.5 2.5 9 8 A V - 0 0 51 -2,-0.4 2,-0.4 2,-0.0 11,-0.1 -0.994 22.5-120.7-132.7 144.1 -11.3 4.1 5.5 10 9 A K - 0 0 133 -2,-0.4 9,-2.0 9,-0.1 2,-0.5 -0.688 24.5-168.1 -87.9 129.9 -10.0 7.7 5.7 11 10 A V B -A 18 0A 37 -2,-0.4 2,-0.7 7,-0.2 7,-0.2 -0.984 17.1-139.6-119.2 127.1 -6.3 8.1 6.5 12 11 A D >> - 0 0 81 5,-2.0 4,-2.6 -2,-0.5 3,-0.6 -0.799 7.9-160.3 -87.7 111.1 -5.0 11.5 7.4 13 12 A F T 34 S+ 0 0 121 -2,-0.7 -1,-0.1 1,-0.2 135,-0.1 0.589 90.3 54.7 -70.7 -11.4 -1.7 11.8 5.6 14 13 A E T 34 S+ 0 0 122 3,-0.1 -1,-0.2 1,-0.1 -2,-0.0 0.748 124.6 18.6 -88.8 -31.8 -0.8 14.6 8.1 15 14 A T T <4 S- 0 0 54 -3,-0.6 -2,-0.2 2,-0.1 3,-0.1 0.506 90.9-130.5-115.1 -12.7 -1.4 12.7 11.3 16 15 A G < + 0 0 0 -4,-2.6 2,-0.3 1,-0.2 40,-0.2 0.452 56.3 147.9 67.7 3.6 -1.3 9.1 10.2 17 16 A I - 0 0 75 -5,-0.3 -5,-2.0 -6,-0.1 2,-0.6 -0.520 38.9-152.3 -72.6 128.3 -4.5 8.5 12.1 18 17 A I B > -A 11 0A 2 -2,-0.3 3,-2.1 -7,-0.2 4,-0.4 -0.920 29.7-113.6 -97.7 118.4 -6.8 5.8 10.5 19 18 A E T 3 S+ 0 0 114 -9,-2.0 -9,-0.1 -2,-0.6 37,-0.0 -0.224 95.1 2.5 -53.9 131.0 -10.4 6.7 11.4 20 19 A G T 3 S+ 0 0 92 1,-0.1 -1,-0.3 -11,-0.1 -3,-0.0 0.528 100.2 113.6 71.6 11.1 -11.9 4.1 13.7 21 20 A A < - 0 0 23 -3,-2.1 36,-0.3 37,-0.0 -2,-0.1 0.838 69.1-126.7 -89.3 -39.1 -8.7 2.0 13.9 22 21 A K - 0 0 172 -4,-0.4 35,-0.5 34,-0.1 33,-0.1 0.809 21.5-100.1 89.2 105.8 -7.5 2.2 17.6 23 22 A K - 0 0 97 33,-0.1 2,-0.4 31,-0.1 33,-0.2 -0.229 23.3-164.2 -50.8 124.3 -4.1 3.3 18.8 24 23 A S E -B 55 0B 62 31,-2.4 31,-2.6 2,-0.0 2,-0.4 -0.968 19.7-156.4 -97.8 134.0 -1.4 0.9 19.8 25 24 A V E -B 54 0B 51 -2,-0.4 2,-0.6 29,-0.2 29,-0.2 -0.944 13.7-165.3-119.2 125.8 1.3 2.9 21.8 26 25 A R E -B 53 0B 91 27,-3.0 26,-2.8 -2,-0.4 27,-1.9 -0.964 13.3-167.8-109.3 113.2 5.0 1.9 22.2 27 26 A R E > -B 51 0B 99 -2,-0.6 3,-1.7 24,-0.3 24,-0.3 -0.575 37.9-105.7 -88.9 161.9 6.7 3.9 25.0 28 27 A L G > S+ 0 0 0 22,-2.6 3,-2.4 1,-0.3 17,-0.1 0.885 120.6 63.3 -55.9 -37.2 10.4 3.8 25.5 29 28 A S G 3 S+ 0 0 47 1,-0.3 3,-0.5 21,-0.2 -1,-0.3 0.670 94.4 62.4 -63.9 -19.3 9.9 1.6 28.6 30 29 A D G < S+ 0 0 60 -3,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.388 97.0 62.4 -80.8 3.1 8.5 -1.0 26.2 31 30 A M X + 0 0 0 -3,-2.4 3,-1.5 -4,-0.1 4,-0.5 -0.186 64.1 157.4-128.4 40.7 11.9 -1.2 24.5 32 31 A E T 3 S+ 0 0 136 -3,-0.5 -3,-0.0 1,-0.2 6,-0.0 -0.473 72.1 21.3 -61.5 135.7 14.3 -2.4 27.1 33 32 A G T 3 S+ 0 0 61 -2,-0.1 -1,-0.2 2,-0.1 5,-0.1 0.541 100.0 96.7 83.7 11.5 17.3 -4.0 25.5 34 33 A Y < + 0 0 29 -3,-1.5 2,-0.2 3,-0.1 -2,-0.1 0.798 66.4 67.5 -99.0 -37.9 16.9 -2.3 22.1 35 34 A F S S- 0 0 6 -4,-0.5 -2,-0.1 1,-0.1 3,-0.1 -0.588 74.9-131.0 -95.3 149.0 19.2 0.7 22.2 36 35 A V S S+ 0 0 30 -2,-0.2 2,-1.1 1,-0.2 -1,-0.1 0.873 99.9 59.5 -67.0 -37.9 23.0 0.6 22.2 37 36 A D > + 0 0 77 42,-0.3 4,-2.1 1,-0.2 -1,-0.2 -0.728 65.0 177.8 -95.9 90.1 23.3 3.0 25.2 38 37 A E H > S+ 0 0 98 -2,-1.1 4,-2.1 1,-0.2 -1,-0.2 0.777 79.0 53.7 -66.2 -29.6 21.4 1.3 28.0 39 38 A R H > S+ 0 0 196 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.904 108.7 49.3 -72.7 -39.8 22.2 3.9 30.6 40 39 A A H > S+ 0 0 12 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.895 110.9 52.0 -61.5 -42.6 20.8 6.6 28.2 41 40 A W H X S+ 0 0 16 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.940 111.4 45.2 -54.6 -50.2 17.7 4.4 27.8 42 41 A K H X S+ 0 0 97 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.899 112.9 50.7 -67.1 -38.6 17.2 4.0 31.5 43 42 A E H X S+ 0 0 118 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.905 110.3 48.5 -67.0 -40.8 17.7 7.7 32.2 44 43 A L H X>S+ 0 0 29 -4,-2.3 5,-2.4 2,-0.2 4,-2.0 0.844 110.8 51.2 -72.6 -31.5 15.2 8.8 29.5 45 44 A V H <5S+ 0 0 23 -4,-2.0 -1,-0.2 3,-0.2 -2,-0.2 0.927 112.4 47.0 -63.4 -45.1 12.6 6.3 30.8 46 45 A E H <5S+ 0 0 136 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.898 117.6 42.2 -60.5 -43.5 13.0 7.7 34.3 47 46 A K H <5S- 0 0 138 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.810 143.1 -22.6 -80.1 -32.4 12.8 11.3 33.2 48 47 A E T <5 - 0 0 128 -4,-2.0 -3,-0.2 -5,-0.2 -2,-0.1 0.537 59.5-147.1-149.9 -37.8 9.9 11.1 30.7 49 48 A D < - 0 0 30 -5,-2.4 -4,-0.2 -6,-0.1 3,-0.1 0.955 36.4-159.5 42.7 65.6 9.3 7.6 29.2 50 49 A P - 0 0 14 0, 0.0 -22,-2.6 0, 0.0 2,-0.4 -0.124 21.8 -98.5 -71.2 161.7 8.2 9.2 26.0 51 50 A V E -B 27 0B 30 -24,-0.3 -24,-0.3 1,-0.2 3,-0.1 -0.667 32.3-172.8 -72.6 129.3 6.1 7.6 23.3 52 51 A V E - 0 0 0 -26,-2.8 23,-2.5 -2,-0.4 2,-0.3 0.812 65.3 -14.1 -91.8 -43.6 8.4 6.3 20.6 53 52 A Y E -BC 26 74B 15 -27,-1.9 -27,-3.0 21,-0.2 -1,-0.4 -0.997 49.7-147.9-159.8 157.6 5.6 5.3 18.2 54 53 A E E -BC 25 73B 19 19,-2.1 19,-2.6 -2,-0.3 2,-0.4 -0.949 16.6-157.1-122.1 144.5 1.9 4.7 17.7 55 54 A V E -BC 24 72B 34 -31,-2.6 -31,-2.4 -2,-0.4 2,-0.5 -0.988 9.3-165.1-125.6 135.5 0.4 2.2 15.3 56 55 A Y E - C 0 71B 21 15,-2.4 15,-2.4 -2,-0.4 2,-0.4 -0.979 23.2-173.9-114.7 113.3 -3.1 2.2 13.7 57 56 A A E - C 0 70B 31 -2,-0.5 2,-0.5 -35,-0.5 13,-0.2 -0.887 24.0-166.6-119.8 138.3 -3.7 -1.3 12.2 58 57 A V E - C 0 69B 24 11,-3.2 11,-2.2 -2,-0.4 2,-0.3 -0.967 29.2-178.3-121.1 107.9 -6.6 -2.7 10.1 59 58 A E - 0 0 107 -2,-0.5 2,-0.2 9,-0.2 9,-0.1 -0.840 17.9-150.0-123.1 145.3 -6.2 -6.4 10.1 60 59 A Q - 0 0 50 -2,-0.3 2,-0.1 1,-0.1 3,-0.1 -0.569 43.7 -75.8-101.9 166.2 -7.9 -9.4 8.6 61 60 A E - 0 0 142 -2,-0.2 2,-0.3 1,-0.1 -1,-0.1 -0.463 66.4 -94.0 -53.1 135.5 -8.4 -12.9 9.8 62 61 A E S S+ 0 0 118 -2,-0.1 2,-0.3 94,-0.1 94,-0.2 -0.423 72.0 143.8 -63.3 117.1 -5.0 -14.6 9.1 63 62 A K > - 0 0 126 -2,-0.3 3,-1.5 3,-0.1 92,-0.3 -0.946 55.2 -98.4-161.2 135.7 -5.5 -16.2 5.7 64 63 A E T 3 S+ 0 0 158 -2,-0.3 3,-0.1 1,-0.2 -2,-0.0 -0.333 107.3 19.6 -57.7 133.9 -3.3 -16.8 2.7 65 64 A G T 3 S+ 0 0 76 1,-0.3 -1,-0.2 -2,-0.0 2,-0.1 0.215 99.3 112.3 92.7 -13.8 -3.7 -14.1 -0.0 66 65 A D < - 0 0 49 -3,-1.5 89,-2.3 -5,-0.1 90,-0.4 -0.447 55.6-134.4 -92.6 165.9 -5.3 -11.5 2.2 67 66 A L E - D 0 154B 94 87,-0.3 2,-0.3 88,-0.2 -3,-0.0 -0.965 12.6-165.4-132.6 136.1 -3.8 -8.2 3.3 68 67 A N E - D 0 153B 11 85,-3.2 85,-2.2 -2,-0.4 2,-0.3 -0.753 12.3-163.6-101.2 158.3 -3.4 -6.1 6.4 69 68 A F E +CD 58 152B 47 -11,-2.2 -11,-3.2 -2,-0.3 2,-0.3 -0.994 9.8 172.7-142.9 155.1 -2.5 -2.5 6.5 70 69 A A E -CD 57 151B 6 81,-2.3 81,-3.1 -2,-0.3 2,-0.3 -0.987 20.7-142.5-155.0 140.5 -1.2 -0.1 9.2 71 70 A T E -CD 56 150B 0 -15,-2.4 -15,-2.4 -2,-0.3 2,-0.4 -0.800 16.6-157.8 -98.0 154.9 0.1 3.4 9.7 72 71 A T E -CD 55 149B 14 77,-2.1 77,-1.7 -2,-0.3 2,-0.6 -0.999 11.2-158.8-129.8 136.1 2.8 4.2 12.1 73 72 A V E -CD 54 148B 5 -19,-2.6 -19,-2.1 -2,-0.4 2,-0.7 -0.960 16.2-168.2-108.9 103.7 3.6 7.6 13.7 74 73 A L E -CD 53 147B 0 73,-2.8 73,-2.4 -2,-0.6 -21,-0.2 -0.872 16.9-138.8 -97.6 111.2 7.3 7.3 14.8 75 74 A Y - 0 0 71 -23,-2.5 66,-0.2 -2,-0.7 2,-0.1 -0.315 18.6-104.4 -74.4 153.8 8.1 10.2 17.0 76 75 A P + 0 0 42 0, 0.0 2,-0.2 0, 0.0 68,-0.1 -0.453 65.5 99.7 -77.3 146.7 11.3 12.2 16.8 77 76 A G - 0 0 25 66,-0.4 7,-2.6 64,-0.4 2,-0.3 -0.862 50.4-120.3 159.4 169.9 14.0 11.6 19.4 78 77 A K E -G 83 0C 83 5,-0.3 2,-0.6 -2,-0.2 5,-0.2 -0.981 7.4-146.1-137.7 150.5 17.2 10.0 20.4 79 78 A V E > S-G 82 0C 1 3,-2.8 3,-1.8 -2,-0.3 2,-0.6 -0.952 87.3 -45.9-109.4 103.4 18.5 7.5 23.0 80 79 A G T 3 S- 0 0 38 -2,-0.6 -2,-0.0 1,-0.2 -42,-0.0 -0.661 126.0 -25.5 63.7-115.9 22.0 8.9 23.5 81 80 A K T 3 S+ 0 0 118 -2,-0.6 94,-2.1 -3,-0.1 2,-0.5 0.437 118.3 101.6-100.0 -7.5 23.1 9.3 19.9 82 81 A E E < S-GH 79 174C 8 -3,-1.8 -3,-2.8 92,-0.2 92,-0.2 -0.720 72.2-123.3 -89.5 124.5 20.8 6.7 18.4 83 82 A F E -G 78 0C 7 90,-1.8 -5,-0.3 -2,-0.5 90,-0.2 -0.268 34.6 -92.0 -63.4 144.7 17.5 7.8 16.7 84 83 A F + 0 0 7 -7,-2.6 57,-2.1 57,-0.3 2,-0.3 -0.272 57.8 167.6 -49.9 138.8 14.1 6.6 17.8 85 84 A F B -J 140 0D 5 55,-0.2 55,-0.2 -3,-0.1 2,-0.2 -0.916 37.0 -91.8-148.6 168.9 13.1 3.5 15.8 86 85 A T - 0 0 15 53,-2.0 -12,-0.0 -2,-0.3 3,-0.0 -0.566 42.9-107.6 -82.5 155.8 10.5 0.7 15.8 87 86 A K - 0 0 28 -2,-0.2 -1,-0.1 51,-0.1 51,-0.1 0.924 55.9-145.0 -48.5 -51.1 11.3 -2.6 17.6 88 87 A G - 0 0 1 49,-0.0 2,-0.3 1,-0.0 50,-0.2 0.106 21.1-168.5 93.9 149.2 11.7 -4.3 14.2 89 88 A H B -K 137 0D 18 48,-1.3 48,-1.8 75,-0.1 2,-0.3 -0.994 24.3-125.5-164.8 155.1 10.8 -7.8 13.3 90 89 A F B -N 160 0E 9 70,-2.3 70,-2.8 -2,-0.3 2,-0.2 -0.638 47.1-100.5 -87.9 163.5 11.0 -10.6 10.8 91 90 A H - 0 0 5 3,-0.3 68,-0.3 -2,-0.3 67,-0.2 -0.595 18.4-131.1 -78.6 150.3 7.8 -12.1 9.6 92 91 A A S S+ 0 0 66 65,-1.4 2,-1.0 1,-0.3 66,-0.2 0.900 114.0 49.5 -67.6 -43.0 6.7 -15.4 11.2 93 92 A K S > S- 0 0 88 64,-2.7 3,-2.0 1,-0.2 -1,-0.3 -0.861 94.5-156.4 -88.7 98.2 6.2 -16.7 7.7 94 93 A L T 3 S+ 0 0 70 -2,-1.0 40,-2.5 1,-0.3 -3,-0.3 0.758 80.2 58.9 -53.2 -39.2 9.6 -15.5 6.6 95 94 A D T 3 S+ 0 0 69 38,-0.3 2,-0.4 39,-0.1 -1,-0.3 0.362 75.8 115.7 -80.8 7.2 9.0 -15.1 2.9 96 95 A R < - 0 0 61 -3,-2.0 38,-0.3 61,-0.2 -5,-0.2 -0.636 53.6-152.9 -76.4 128.9 6.2 -12.6 3.3 97 96 A A - 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