==== 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 08-MAR-05 1WZO . COMPND 2 MOLECULE: HPCE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; . AUTHOR H.MIZUTANI,N.KUNISHIMA,RIKEN STRUCTURAL GENOMICS/PROTEOMICS . 948 9 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 37636.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 628 66.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 43 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 295 31.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 8 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 1.3 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 . 100 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 99 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 51 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 8 0 0 0 0 4 0 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 5 7 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 . 9 19 12 1 11 7 5 0 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 . 8 4 4 0 0 0 0 0 0 4 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 83 0, 0.0 151,-2.3 0, 0.0 2,-1.0 0.000 360.0 360.0 360.0 153.1 28.2 39.1 24.1 2 2 A K E -A 151 0A 45 15,-0.5 15,-2.2 149,-0.2 149,-0.2 -0.798 360.0-161.1 -98.1 95.8 24.9 38.0 22.5 3 3 A L E +AB 150 16A 52 147,-2.2 147,-2.3 -2,-1.0 2,-0.3 -0.493 15.2 173.4 -76.9 145.5 24.6 40.0 19.2 4 4 A A E - B 0 15A 2 11,-2.4 11,-2.5 145,-0.2 2,-0.4 -0.976 24.2-145.2-150.3 158.3 21.2 40.2 17.6 5 5 A R E + B 0 14A 40 33,-0.4 33,-2.1 143,-0.4 2,-0.3 -0.982 26.3 165.6-126.8 138.1 19.5 42.0 14.7 6 6 A F E -CB 37 13A 0 7,-1.7 7,-3.3 -2,-0.4 2,-0.5 -0.988 33.0-121.7-152.1 157.4 15.9 43.2 14.8 7 7 A L E +CB 36 12A 11 29,-3.0 29,-2.4 -2,-0.3 2,-0.4 -0.889 32.3 171.5-105.0 129.8 13.5 45.4 12.9 8 8 A A E > - B 0 11A 8 3,-2.7 3,-2.9 -2,-0.5 27,-0.1 -0.981 65.8 -20.0-143.3 127.3 11.9 48.3 14.8 9 9 A K T 3 S- 0 0 133 -2,-0.4 546,-2.3 1,-0.3 3,-0.1 0.796 129.5 -48.2 47.2 34.8 9.7 51.2 13.4 10 10 A G T 3 S+ 0 0 20 1,-0.2 2,-0.4 544,-0.2 -1,-0.3 0.400 116.4 112.7 91.3 -2.9 11.1 50.5 10.0 11 11 A R E < -B 8 0A 44 -3,-2.9 -3,-2.7 539,-0.1 2,-0.6 -0.872 60.8-138.5-110.2 137.9 14.8 50.4 11.0 12 12 A V E -B 7 0A 70 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.809 26.8-160.4 -90.1 121.5 17.1 47.4 11.0 13 13 A H E -B 6 0A 6 -7,-3.3 -7,-1.7 -2,-0.6 2,-0.8 -0.873 18.3-157.5-109.7 138.5 19.2 47.4 14.2 14 14 A Q E +B 5 0A 80 -2,-0.4 -9,-0.2 -9,-0.2 2,-0.1 -0.909 47.0 135.2-108.3 97.9 22.5 45.6 14.8 15 15 A G E -B 4 0A 6 -11,-2.5 -11,-2.4 -2,-0.8 2,-0.3 -0.430 48.0-101.0-128.5-157.0 22.5 45.4 18.6 16 16 A V E -BD 3 23A 16 7,-2.0 7,-2.9 -13,-0.3 2,-0.6 -0.923 22.4-124.6-133.7 158.1 23.1 43.2 21.7 17 17 A Y E + D 0 22A 77 -15,-2.2 -15,-0.5 -2,-0.3 2,-0.4 -0.914 35.4 162.4-110.2 114.6 21.0 41.4 24.2 18 18 A R E > - D 0 21A 148 3,-2.6 3,-2.2 -2,-0.6 -2,-0.0 -0.998 65.5 -13.2-134.2 131.9 21.4 42.2 27.9 19 19 A E T 3 S- 0 0 189 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.914 126.5 -52.0 44.7 58.5 19.0 41.5 30.8 20 20 A G T 3 S+ 0 0 36 1,-0.2 2,-0.4 -3,-0.1 -1,-0.3 0.550 118.9 111.2 60.5 6.6 16.1 40.5 28.6 21 21 A L E < -D 18 0A 66 -3,-2.2 -3,-2.6 10,-0.1 2,-0.6 -0.893 63.6-137.3-117.3 145.3 16.5 43.8 26.7 22 22 A L E -DE 17 30A 0 8,-2.4 8,-1.3 -2,-0.4 2,-0.5 -0.879 19.2-161.8 -99.7 117.6 17.6 44.5 23.2 23 23 A L E -DE 16 29A 25 -7,-2.9 -7,-2.0 -2,-0.6 6,-0.2 -0.876 8.0-148.0-101.7 125.7 20.0 47.5 22.9 24 24 A D > - 0 0 18 4,-2.4 3,-1.5 -2,-0.5 -8,-0.1 -0.020 42.1 -77.7 -77.0-170.3 20.5 49.1 19.5 25 25 A E T 3 S+ 0 0 35 1,-0.3 794,-0.4 2,-0.1 -1,-0.1 0.847 133.1 50.1 -58.7 -38.2 23.7 50.7 18.2 26 26 A A T 3 S- 0 0 25 792,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.475 120.4-109.0 -80.8 -2.0 23.1 53.9 20.3 27 27 A G < + 0 0 42 -3,-1.5 2,-0.2 1,-0.3 -2,-0.1 0.522 68.2 149.6 87.4 5.0 22.5 51.8 23.4 28 28 A E - 0 0 113 1,-0.1 -4,-2.4 -5,-0.1 -1,-0.3 -0.508 46.4-116.5 -73.7 140.7 18.8 52.5 23.5 29 29 A A E -E 23 0A 59 -6,-0.2 2,-0.3 -2,-0.2 -6,-0.2 -0.462 28.6-172.3 -81.2 149.1 16.7 49.7 25.0 30 30 A H E -E 22 0A 34 -8,-1.3 -8,-2.4 -2,-0.2 3,-0.0 -0.995 22.8-128.0-138.9 139.3 14.0 47.8 23.0 31 31 A R >> - 0 0 119 -2,-0.3 3,-2.4 -10,-0.2 4,-0.7 -0.773 19.4-132.6 -88.9 131.3 11.5 45.3 24.4 32 32 A P G >4 S+ 0 0 37 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 0.876 107.8 59.2 -48.4 -39.9 11.6 42.1 22.4 33 33 A E G 34 S+ 0 0 147 1,-0.3 -2,-0.0 3,-0.1 0, 0.0 0.692 102.2 54.5 -63.5 -19.9 7.8 42.2 22.2 34 34 A D G <4 S+ 0 0 100 -3,-2.4 -1,-0.3 2,-0.0 2,-0.2 0.584 106.7 56.6 -91.1 -11.9 8.0 45.6 20.4 35 35 A V S << S- 0 0 18 -3,-1.3 2,-0.6 -4,-0.7 -27,-0.2 -0.647 77.4-118.0-118.3 173.7 10.3 44.4 17.6 36 36 A T E -C 7 0A 55 -29,-2.4 -29,-3.0 -2,-0.2 41,-0.1 -0.955 34.3-131.5-112.9 113.9 10.6 41.9 14.8 37 37 A W E -C 6 0A 20 -2,-0.6 -31,-0.2 -31,-0.2 2,-0.2 -0.333 27.3-175.8 -64.7 144.9 13.5 39.5 15.3 38 38 A L - 0 0 26 -33,-2.1 -33,-0.4 110,-0.2 38,-0.4 -0.713 42.5 -65.2-128.8 179.4 15.7 38.9 12.3 39 39 A L - 0 0 31 -2,-0.2 108,-0.1 1,-0.1 -1,-0.1 -0.464 46.9-124.5 -66.5 143.0 18.7 36.6 11.6 40 40 A P S S- 0 0 6 0, 0.0 2,-0.3 0, 0.0 110,-0.2 0.620 87.9 -8.4 -66.1 -12.2 21.6 37.6 13.9 41 41 A F S S- 0 0 9 -36,-0.1 -36,-0.1 108,-0.1 -2,-0.0 -0.948 83.6 -88.5-168.0 173.2 23.8 38.0 10.8 42 42 A T - 0 0 103 -2,-0.3 0, 0.0 -3,-0.0 0, 0.0 -0.861 46.3-139.2 -99.8 108.1 23.7 37.2 7.1 43 43 A P - 0 0 7 0, 0.0 158,-0.2 0, 0.0 3,-0.1 -0.274 10.1-157.3 -66.0 149.6 25.0 33.7 6.5 44 44 A G - 0 0 27 156,-2.4 2,-0.2 1,-0.4 157,-0.1 0.450 68.3 -18.4 -91.5-121.6 27.3 32.8 3.6 45 45 A K - 0 0 19 153,-0.1 157,-2.8 24,-0.0 2,-0.5 -0.609 66.8-147.3 -88.9 149.5 27.2 29.2 2.7 46 46 A I E -Fg 68 202A 0 22,-0.6 22,-1.9 -2,-0.2 2,-0.4 -0.965 14.8-177.0-120.5 121.3 25.8 26.7 5.2 47 47 A L E -Fg 67 203A 2 155,-2.6 157,-3.2 -2,-0.5 2,-0.3 -0.919 4.4-168.0-115.8 144.0 27.0 23.1 5.5 48 48 A G E -Fg 66 204A 0 18,-3.2 18,-2.0 -2,-0.4 2,-0.4 -0.772 13.6-136.2-122.5 169.3 25.6 20.5 7.8 49 49 A V E -F 65 0A 2 155,-0.8 3,-0.4 -2,-0.3 16,-0.2 -0.994 14.7-151.3-130.2 127.7 26.8 17.0 8.9 50 50 A A E S+F 64 0A 24 14,-2.6 14,-0.7 -2,-0.4 16,-0.0 -0.528 74.6 21.0 -91.5 163.5 24.6 14.0 9.1 51 51 A L S S+ 0 0 123 -2,-0.2 -1,-0.2 1,-0.1 155,-0.1 0.862 75.6 138.3 49.2 45.2 25.0 11.0 11.5 52 52 A N + 0 0 3 -3,-0.4 129,-3.3 155,-0.2 2,-0.4 0.362 58.7 54.2-101.3 5.9 27.2 13.0 13.9 53 53 A Y B K 180 0B 22 154,-0.3 156,-0.1 127,-0.2 127,-0.1 -0.997 360.0 360.0-136.8 138.6 25.7 11.6 17.1 54 54 A A 0 0 123 125,-0.6 155,-0.2 -2,-0.4 -2,-0.1 -0.147 360.0 360.0-121.0 360.0 25.3 8.0 18.1 55 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 56 61 A G 0 0 128 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 71.9 31.4 -1.3 19.0 57 62 A L - 0 0 180 1,-0.1 2,-0.1 0, 0.0 0, 0.0 -0.628 360.0-133.5 -86.9 138.3 30.4 0.8 16.0 58 63 A S - 0 0 119 -2,-0.3 3,-0.1 1,-0.1 -1,-0.1 -0.432 23.7-107.4 -84.3 159.5 32.9 3.2 14.3 59 64 A R - 0 0 101 1,-0.2 -1,-0.1 -2,-0.1 -7,-0.1 -0.444 58.4 -71.1 -79.2 162.0 32.1 6.7 13.4 60 65 A P - 0 0 34 0, 0.0 -1,-0.2 0, 0.0 4,-0.0 -0.197 43.9-115.7 -53.6 146.5 31.7 7.4 9.6 61 66 A E S S+ 0 0 180 1,-0.2 -2,-0.1 -3,-0.1 0, 0.0 0.799 98.4 0.6 -54.0 -30.4 35.0 7.2 7.7 62 67 A E S S- 0 0 63 120,-0.0 -1,-0.2 3,-0.0 120,-0.0 -0.982 98.7 -74.6-155.8 153.9 34.4 10.9 6.9 63 68 A P - 0 0 8 0, 0.0 2,-1.5 0, 0.0 -12,-0.1 -0.257 39.1-131.3 -53.1 132.3 31.8 13.6 7.7 64 69 A A E -F 50 0A 9 -14,-0.7 -14,-2.6 310,-0.1 2,-0.1 -0.661 36.3-165.6 -87.9 83.2 28.6 13.1 5.8 65 70 A L E +F 49 0A 11 -2,-1.5 310,-0.3 -16,-0.2 2,-0.3 -0.381 14.2 171.7 -74.5 145.9 28.3 16.8 4.6 66 71 A F E -F 48 0A 13 -18,-2.0 -18,-3.2 -2,-0.1 2,-0.3 -0.956 25.7-114.1-147.9 164.3 25.1 18.3 3.1 67 72 A W E -F 47 0A 16 -2,-0.3 -20,-0.2 -20,-0.2 71,-0.1 -0.782 11.5-162.7-108.8 146.3 24.0 21.8 2.1 68 73 A K E -F 46 0A 0 -22,-1.9 -22,-0.6 -2,-0.3 71,-0.1 -0.995 27.4-130.4-122.7 118.7 21.2 24.1 3.5 69 74 A P > - 0 0 0 0, 0.0 3,-2.1 0, 0.0 4,-0.5 -0.346 16.9-119.8 -68.7 151.9 20.2 26.9 1.0 70 75 A N G > S+ 0 0 71 1,-0.3 3,-1.0 2,-0.2 74,-0.1 0.770 111.8 69.5 -62.3 -22.1 20.1 30.4 2.3 71 76 A T G 3 S+ 0 0 21 1,-0.2 71,-1.0 365,-0.1 -1,-0.3 0.580 90.2 61.3 -72.3 -7.9 16.4 30.4 1.3 72 77 A S G < S+ 0 0 0 -3,-2.1 72,-2.5 69,-0.3 -1,-0.2 0.680 80.5 114.3 -87.5 -19.4 15.7 27.9 4.1 73 78 A L E < +l 144 0C 25 -3,-1.0 69,-0.3 -4,-0.5 70,-0.1 -0.192 40.1 174.2 -56.0 139.1 16.8 30.5 6.7 74 79 A L E -l 145 0C 1 70,-1.7 72,-2.6 68,-0.1 416,-0.1 -0.995 24.4-123.8-146.5 139.5 14.2 31.8 9.1 75 80 A P > - 0 0 10 0, 0.0 3,-2.4 0, 0.0 72,-0.1 -0.340 44.9 -72.8 -83.1 168.5 14.6 34.1 12.1 76 81 A H T 3 S+ 0 0 17 70,-0.4 156,-0.2 -38,-0.4 -39,-0.2 -0.292 124.4 18.4 -53.5 138.7 13.5 33.5 15.7 77 82 A K T 3 S+ 0 0 97 154,-3.1 -1,-0.3 1,-0.3 155,-0.1 0.302 95.3 134.3 77.8 -10.4 9.7 33.7 15.9 78 83 A G < - 0 0 2 -3,-2.4 2,-0.6 411,-0.1 -1,-0.3 -0.309 62.8-103.7 -67.6 158.0 9.4 33.2 12.1 79 84 A V - 0 0 12 409,-2.1 2,-0.3 153,-0.2 155,-0.2 -0.747 25.6-146.0 -92.2 120.3 6.8 30.7 10.9 80 85 A V E -m 234 0D 1 153,-2.6 155,-2.7 -2,-0.6 2,-0.6 -0.661 17.7-133.5 -81.8 135.2 8.0 27.3 9.7 81 86 A L E -m 235 0D 22 60,-0.4 155,-0.2 -2,-0.3 153,-0.1 -0.818 10.7-141.4 -98.2 119.9 5.9 25.9 6.8 82 87 A Y E -m 236 0D 11 153,-3.1 155,-2.1 -2,-0.6 3,-0.1 -0.647 26.0-113.8 -80.7 124.1 4.7 22.3 7.0 83 88 A P > - 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