==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 11-FEB-03 1J3R . COMPND 2 MOLECULE: PHOSPHOGLUCOSE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOCOCCUS LITORALIS; . AUTHOR J.-J.JEONG,S.FUSHINOBU,S.ITO,M.HIDAKA,H.SHOUN,T.WAKAGI . 372 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16397.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 264 71.0 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 . 148 39.8 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 . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 48 12.9 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 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.8 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 1 1 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 4 8 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 0 126 0, 0.0 2,-0.7 0, 0.0 300,-0.1 0.000 360.0 360.0 360.0 163.8 45.4 38.2 38.6 2 2 A K - 0 0 193 299,-0.0 2,-0.1 0, 0.0 0, 0.0 -0.893 360.0-145.7-100.4 115.4 42.1 38.7 36.7 3 3 A Y - 0 0 32 -2,-0.7 2,-0.2 1,-0.1 317,-0.1 -0.346 14.0-108.8 -80.6 159.6 40.5 35.3 36.2 4 4 A K - 0 0 73 315,-0.3 -1,-0.1 -2,-0.1 317,-0.0 -0.610 38.6-112.1 -84.5 147.9 38.4 34.0 33.3 5 5 A E - 0 0 82 -2,-0.2 -1,-0.1 1,-0.1 311,-0.0 -0.594 24.3-127.5 -83.7 137.9 34.7 33.6 33.9 6 6 A P - 0 0 2 0, 0.0 2,-0.3 0, 0.0 311,-0.2 -0.333 33.8-176.5 -74.7 167.4 33.2 30.1 34.0 7 7 A F E -A 316 0A 58 309,-1.2 309,-3.0 300,-0.1 2,-0.4 -0.994 25.4-135.1-162.4 159.2 30.1 29.5 31.7 8 8 A G E -A 315 0A 31 -2,-0.3 2,-0.4 307,-0.2 307,-0.2 -0.961 21.5-176.8-119.1 137.1 27.5 27.0 30.7 9 9 A V E -A 314 0A 9 305,-2.5 305,-3.0 -2,-0.4 2,-0.4 -0.988 25.4-116.9-133.2 144.8 26.5 26.4 27.1 10 10 A K E -A 313 0A 53 -2,-0.4 9,-2.3 303,-0.2 2,-0.5 -0.656 18.3-161.3 -88.9 133.7 23.8 24.2 25.7 11 11 A L B -G 18 0B 2 301,-2.1 2,-0.9 -2,-0.4 7,-0.2 -0.955 16.8-138.3-110.9 124.9 24.5 21.2 23.5 12 12 A D > - 0 0 74 5,-2.6 4,-3.4 -2,-0.5 5,-0.4 -0.754 7.2-156.6 -86.5 107.6 21.6 19.9 21.5 13 13 A F T 4 S+ 0 0 58 -2,-0.9 -1,-0.2 1,-0.2 135,-0.1 0.766 91.6 46.6 -53.2 -29.8 21.7 16.1 21.6 14 14 A E T 4 S+ 0 0 123 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.863 124.3 26.8 -84.4 -38.1 19.7 15.9 18.4 15 15 A T T 4 S- 0 0 59 -3,-0.2 -2,-0.2 2,-0.1 3,-0.1 0.676 92.2-131.8 -97.6 -22.0 21.5 18.4 16.2 16 16 A G < + 0 0 0 -4,-3.4 2,-0.3 1,-0.3 40,-0.2 0.527 57.9 145.5 80.8 5.2 24.9 18.2 17.8 17 17 A I - 0 0 70 -5,-0.4 -5,-2.6 38,-0.0 2,-0.6 -0.597 38.8-154.8 -83.4 135.0 24.9 22.0 17.9 18 18 A I B > -G 11 0B 3 -2,-0.3 3,-1.7 -7,-0.2 -7,-0.2 -0.942 25.4-118.2-109.7 120.6 26.6 24.0 20.7 19 19 A E T 3 S+ 0 0 95 -9,-2.3 3,-0.1 -2,-0.6 37,-0.0 -0.273 94.1 8.7 -59.1 136.9 25.2 27.4 21.3 20 20 A N T 3 S+ 0 0 158 1,-0.2 -1,-0.3 -11,-0.1 2,-0.1 0.595 97.8 137.6 69.5 13.1 27.7 30.3 20.9 21 21 A A < - 0 0 23 -3,-1.7 2,-0.6 37,-0.1 -1,-0.2 -0.459 62.5-102.4 -88.8 162.7 30.3 28.0 19.4 22 22 A K E -H 57 0C 108 35,-3.5 35,-2.8 -2,-0.1 2,-0.4 -0.745 39.3-144.0 -85.2 122.1 32.5 28.7 16.3 23 23 A K E -H 56 0C 117 -2,-0.6 2,-0.3 33,-0.2 33,-0.2 -0.718 19.3-179.2 -94.8 137.2 31.2 26.8 13.3 24 24 A S E -H 55 0C 33 31,-2.3 31,-2.5 -2,-0.4 2,-0.4 -0.978 9.3-156.7-131.3 144.3 33.3 25.2 10.6 25 25 A V E -H 54 0C 49 -2,-0.3 2,-0.5 29,-0.2 29,-0.2 -0.972 4.9-167.4-126.9 137.5 32.3 23.4 7.5 26 26 A R E -H 53 0C 71 27,-2.5 26,-2.7 -2,-0.4 27,-1.7 -0.962 9.9-173.5-126.2 112.9 34.1 20.8 5.4 27 27 A R E > -H 51 0C 106 -2,-0.5 3,-1.9 24,-0.3 4,-0.3 -0.489 44.0 -98.9 -95.7 171.0 32.8 19.9 2.0 28 28 A L G > S+ 0 0 0 22,-2.1 3,-2.0 1,-0.3 17,-0.1 0.869 124.8 61.2 -58.0 -36.0 34.1 17.2 -0.3 29 29 A S G > S+ 0 0 51 1,-0.3 3,-0.5 21,-0.2 -1,-0.3 0.663 97.6 59.5 -65.8 -14.6 36.0 19.9 -2.2 30 30 A D G < S+ 0 0 79 -3,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.500 101.4 55.9 -90.2 -4.9 37.9 20.6 1.0 31 31 A M G X> S+ 0 0 0 -3,-2.0 3,-1.5 -4,-0.3 4,-0.5 -0.213 70.2 160.9-120.8 41.4 39.2 17.0 1.2 32 32 A K T <4 S+ 0 0 158 -3,-0.5 -3,-0.1 1,-0.3 6,-0.0 -0.442 72.2 17.2 -64.9 129.6 41.0 16.8 -2.2 33 33 A G T 34 S+ 0 0 64 -2,-0.2 -1,-0.3 2,-0.1 5,-0.0 0.688 100.0 98.8 82.4 18.4 43.4 13.9 -2.1 34 34 A Y T <4 + 0 0 31 -3,-1.5 2,-0.3 134,-0.1 -2,-0.1 0.757 69.4 64.4-103.8 -33.8 41.9 12.2 1.0 35 35 A F S < S- 0 0 12 -4,-0.5 -2,-0.1 1,-0.1 3,-0.1 -0.668 74.0-136.1 -95.6 147.4 39.8 9.5 -0.6 36 36 A I S S+ 0 0 67 -2,-0.3 2,-1.8 1,-0.2 3,-0.2 0.900 95.0 65.2 -68.5 -41.9 41.1 6.6 -2.6 37 37 A D > + 0 0 64 42,-0.4 4,-1.9 1,-0.2 -1,-0.2 -0.575 61.3 171.8 -84.5 82.2 38.6 6.8 -5.5 38 38 A E H > S+ 0 0 126 -2,-1.8 4,-2.3 1,-0.2 -1,-0.2 0.769 76.2 55.4 -63.1 -26.4 39.6 10.2 -6.9 39 39 A E H > S+ 0 0 116 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.902 109.1 45.9 -72.2 -41.2 37.3 9.7 -9.9 40 40 A A H > S+ 0 0 20 -3,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.827 112.0 54.5 -68.3 -30.6 34.3 9.1 -7.6 41 41 A W H X S+ 0 0 31 -4,-1.9 4,-1.7 2,-0.2 -2,-0.2 0.950 108.1 47.3 -65.9 -50.6 35.5 12.1 -5.6 42 42 A K H X S+ 0 0 85 -4,-2.3 4,-2.1 1,-0.2 5,-0.2 0.904 111.4 50.8 -57.3 -46.4 35.5 14.4 -8.7 43 43 A K H X S+ 0 0 130 -4,-2.1 4,-1.7 1,-0.2 -1,-0.2 0.890 110.2 49.2 -61.1 -41.9 32.1 13.2 -9.8 44 44 A M H X>S+ 0 0 43 -4,-1.8 5,-2.0 2,-0.2 4,-0.5 0.805 108.1 54.3 -70.2 -29.5 30.5 13.9 -6.4 45 45 A V H ><5S+ 0 0 34 -4,-1.7 3,-1.0 3,-0.2 -2,-0.2 0.948 111.9 42.9 -68.9 -47.9 32.0 17.4 -6.2 46 46 A E H 3<5S+ 0 0 158 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.812 109.7 59.5 -66.4 -30.5 30.5 18.4 -9.6 47 47 A E H 3<5S- 0 0 125 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.621 143.2 -50.1 -74.1 -13.2 27.2 16.7 -8.6 48 48 A G T <<5 - 0 0 51 -3,-1.0 -3,-0.2 -4,-0.5 -2,-0.2 0.318 59.7-123.2 162.9 -14.0 26.8 19.0 -5.6 49 49 A D < - 0 0 27 -5,-2.0 -4,-0.2 -6,-0.1 -20,-0.1 0.951 41.8-148.2 45.9 64.0 30.0 18.9 -3.5 50 50 A P - 0 0 45 0, 0.0 -22,-2.1 0, 0.0 2,-0.4 -0.107 15.6 -99.9 -61.4 157.2 28.2 17.8 -0.3 51 51 A V E -H 27 0C 29 -24,-0.2 -24,-0.3 1,-0.2 3,-0.1 -0.650 29.8-170.5 -78.7 129.6 29.2 18.7 3.2 52 52 A V E - 0 0 0 -26,-2.7 23,-2.3 -2,-0.4 2,-0.3 0.871 65.7 -16.9 -87.8 -44.8 31.1 15.9 4.8 53 53 A Y E -HI 26 74C 11 -27,-1.7 -27,-2.5 21,-0.2 2,-0.4 -0.995 50.4-146.3-160.0 161.3 31.1 17.4 8.3 54 54 A E E -HI 25 73C 28 19,-1.8 19,-2.7 -2,-0.3 2,-0.4 -0.979 14.8-153.8-131.3 141.8 30.5 20.4 10.5 55 55 A V E -HI 24 72C 29 -31,-2.5 -31,-2.3 -2,-0.4 2,-0.6 -0.959 7.7-164.7-122.1 136.6 32.3 21.4 13.7 56 56 A Y E +HI 23 71C 20 15,-2.2 15,-2.0 -2,-0.4 2,-0.3 -0.938 26.9 179.2-119.3 102.4 31.0 23.6 16.5 57 57 A A E -HI 22 70C 5 -35,-2.8 -35,-3.5 -2,-0.6 2,-0.5 -0.817 28.0-168.8-115.2 149.3 34.0 24.5 18.7 58 58 A I E + I 0 69C 21 11,-2.3 11,-1.7 -2,-0.3 2,-0.3 -0.949 26.1 176.6-132.3 106.8 34.7 26.6 21.8 59 59 A E - 0 0 78 -2,-0.5 2,-0.2 9,-0.2 9,-0.1 -0.870 19.6-150.8-119.9 149.8 38.4 27.2 22.3 60 60 A Q - 0 0 38 -2,-0.3 2,-0.1 1,-0.2 8,-0.0 -0.445 49.7 -65.4-102.4 178.9 40.5 29.1 24.8 61 61 A E - 0 0 166 -2,-0.2 2,-1.9 1,-0.1 -1,-0.2 -0.430 64.2 -95.5 -66.3 143.6 43.9 30.6 24.2 62 62 A E S S+ 0 0 142 94,-0.1 2,-0.3 -2,-0.1 94,-0.2 -0.408 74.8 144.7 -64.5 86.3 46.6 28.0 23.5 63 63 A K > - 0 0 119 -2,-1.9 3,-1.5 1,-0.0 92,-0.3 -0.948 55.4 -93.2-129.3 149.1 47.8 27.7 27.1 64 64 A E T 3 S+ 0 0 64 -2,-0.3 3,-0.1 1,-0.2 186,-0.0 -0.292 105.9 13.3 -60.8 136.0 49.1 24.8 29.2 65 65 A G T 3 S+ 0 0 10 1,-0.3 218,-2.5 217,-0.1 -1,-0.2 0.326 98.6 114.3 83.1 -9.3 46.5 23.1 31.3 66 66 A D < - 0 0 8 -3,-1.5 89,-2.1 216,-0.2 2,-0.4 -0.410 55.1-132.6 -90.7 171.5 43.4 24.7 29.7 67 67 A L E - J 0 154C 3 87,-0.3 2,-0.3 88,-0.2 217,-0.1 -0.974 14.4-167.0-134.8 142.3 40.8 22.8 27.7 68 68 A N E - J 0 153C 8 85,-3.4 85,-2.4 -2,-0.4 2,-0.3 -0.816 12.2-171.7-115.1 158.0 38.9 23.1 24.4 69 69 A F E +IJ 58 152C 1 -11,-1.7 -11,-2.3 -2,-0.3 2,-0.3 -0.992 7.1 169.1-150.3 151.2 35.8 21.1 23.3 70 70 A A E -IJ 57 151C 4 81,-2.4 81,-3.1 -2,-0.3 2,-0.3 -0.985 24.2-134.1-162.4 151.3 33.8 20.7 20.2 71 71 A T E -IJ 56 150C 0 -15,-2.0 -15,-2.2 -2,-0.3 2,-0.4 -0.750 18.1-155.6-104.6 155.0 31.1 18.6 18.6 72 72 A T E -IJ 55 149C 14 77,-2.1 77,-1.7 -2,-0.3 2,-0.7 -0.996 8.6-158.0-132.2 138.4 31.2 17.2 15.1 73 73 A V E -IJ 54 148C 5 -19,-2.7 -19,-1.8 -2,-0.4 2,-0.7 -0.949 15.9-168.5-116.1 102.4 28.3 16.3 12.8 74 74 A L E -IJ 53 147C 0 73,-2.7 73,-2.9 -2,-0.7 -21,-0.2 -0.874 16.5-137.4 -97.8 111.5 29.8 13.8 10.4 75 75 A Y - 0 0 73 -23,-2.3 66,-0.2 -2,-0.7 2,-0.1 -0.328 18.7-106.6 -71.4 149.2 27.3 13.3 7.6 76 76 A P + 0 0 40 0, 0.0 2,-0.3 0, 0.0 68,-0.1 -0.410 65.8 90.6 -74.4 148.3 26.5 9.8 6.1 77 77 A G - 0 0 25 66,-0.4 7,-2.2 64,-0.3 2,-0.3 -0.886 52.7-118.0 152.5 177.8 27.8 8.8 2.7 78 78 A K E -N 83 0D 76 5,-0.3 2,-0.7 -2,-0.3 5,-0.2 -0.996 7.9-142.2-151.8 148.4 30.6 7.3 0.7 79 79 A V E > S-N 82 0D 0 3,-2.7 3,-1.9 -2,-0.3 2,-0.9 -0.939 91.5 -37.3-109.6 104.4 33.1 8.2 -2.0 80 80 A G T 3 S- 0 0 39 -2,-0.7 -2,-0.1 1,-0.3 -42,-0.0 -0.722 127.5 -35.1 76.9-112.0 33.3 5.0 -4.1 81 81 A N T 3 S+ 0 0 77 -2,-0.9 94,-2.0 2,-0.1 2,-0.6 0.155 114.7 111.2-125.6 16.1 32.9 2.5 -1.2 82 82 A E E < S-NO 79 174D 2 -3,-1.9 -3,-2.7 92,-0.2 92,-0.2 -0.832 70.5-120.8 -96.9 117.8 34.9 4.6 1.3 83 83 A F E -N 78 0D 8 90,-1.6 -5,-0.3 -2,-0.6 90,-0.2 -0.166 33.9 -92.6 -56.7 146.0 32.8 6.0 4.2 84 84 A F + 0 0 9 -7,-2.2 57,-2.2 57,-0.3 2,-0.3 -0.298 59.9 168.5 -56.7 143.9 32.6 9.8 4.8 85 85 A M B -Q 140 0E 4 55,-0.2 55,-0.2 -3,-0.1 2,-0.1 -0.954 36.7 -96.8-155.2 166.5 35.3 10.7 7.3 86 86 A T - 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