==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER UNKNOWN FUNCTION 09-MAR-12 2LQM . COMPND 2 MOLECULE: PHO RADA INTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS HORIKOSHII; . AUTHOR J.S.OEEMIG,D.ZHOU,T.KAJANDER,A.WLODAWER,H.IWAI . 174 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9402.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 118 67.8 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 . 70 40.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 1.1 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 . 1 0.6 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 . 16 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 8.0 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+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 0 0 0 0 0 0 1 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 . 4 2 1 2 2 2 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 1 0 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 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 A 0 0 1 0, 0.0 89,-2.2 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 164.1 34.0 22.1 33.9 2 2 A F E -AB 89 152A 2 150,-1.9 150,-2.5 87,-0.2 87,-0.2 -0.861 360.0 -84.9-129.3 158.4 32.8 20.3 30.6 3 3 A A E > - B 0 151A 1 85,-2.1 3,-1.7 -2,-0.3 18,-0.2 -0.270 31.1-123.2 -63.7 148.7 34.1 17.7 28.1 4 4 A R T 3 S+ 0 0 100 146,-0.8 18,-1.2 1,-0.3 19,-0.2 0.696 110.5 65.5 -61.5 -22.6 36.5 18.7 25.2 5 5 A D T 3 S+ 0 0 84 16,-0.1 -1,-0.3 15,-0.1 2,-0.1 0.580 78.8 115.4 -76.2 -15.0 33.9 17.1 22.8 6 6 A T < - 0 0 13 -3,-1.7 15,-2.8 82,-0.1 16,-0.3 -0.317 65.8-125.8 -64.2 137.0 31.3 19.8 23.7 7 7 A E E -G 20 0B 55 13,-0.3 2,-0.3 14,-0.1 159,-0.2 -0.548 32.6-170.8 -77.9 148.0 30.1 22.3 21.1 8 8 A V E -G 19 0B 1 11,-2.7 11,-1.3 -2,-0.2 2,-0.4 -0.916 17.9-146.1-144.9 159.9 30.4 26.1 21.9 9 9 A Y E +G 18 0B 21 -2,-0.3 2,-0.3 154,-0.3 9,-0.2 -0.991 27.4 147.5-129.5 135.4 29.4 29.6 20.7 10 10 A Y E -G 17 0B 1 7,-2.2 7,-3.0 -2,-0.4 2,-0.3 -0.966 29.6-133.4-155.8 175.2 31.3 33.0 20.9 11 11 A E E +GH 16 49B 41 38,-2.2 38,-2.7 -2,-0.3 2,-0.3 -0.998 24.9 157.3-136.1 139.3 31.9 36.3 19.2 12 12 A N E > +G 15 0B 37 3,-2.1 3,-0.8 -2,-0.3 36,-0.1 -0.976 66.9 18.7-156.8 150.8 35.0 38.4 18.3 13 13 A D T 3 S- 0 0 140 34,-0.4 -1,-0.1 -2,-0.3 35,-0.1 0.881 130.3 -63.1 50.0 42.1 35.9 41.1 15.7 14 14 A T T 3 S+ 0 0 147 1,-0.1 -1,-0.2 -3,-0.0 -3,-0.0 0.801 117.9 97.8 55.8 36.2 32.1 41.7 15.3 15 15 A V E < S-G 12 0B 71 -3,-0.8 -3,-2.1 2,-0.0 2,-0.2 -0.991 70.5-117.0-149.0 139.9 31.4 38.1 13.9 16 16 A P E -G 11 0B 60 0, 0.0 2,-0.3 0, 0.0 -5,-0.3 -0.501 19.9-160.1 -76.3 150.3 30.2 34.9 15.5 17 17 A H E -G 10 0B 54 -7,-3.0 -7,-2.2 -2,-0.2 2,-0.3 -0.975 8.4-178.7-126.8 140.2 32.2 31.6 15.8 18 18 A M E +G 9 0B 66 -2,-0.3 2,-0.2 -9,-0.2 -9,-0.2 -0.932 30.4 106.0-148.0 113.2 30.6 28.1 16.4 19 19 A E E S-G 8 0B 44 -11,-1.3 -11,-2.7 -2,-0.3 2,-0.2 -0.883 72.4 -49.8-164.3-175.5 32.7 24.9 16.7 20 20 A S E >> -G 7 0B 34 -13,-0.2 4,-1.6 -2,-0.2 3,-1.2 -0.560 50.9-120.4 -72.1 146.3 33.9 22.4 19.4 21 21 A I H 3> S+ 0 0 2 -15,-2.8 4,-2.8 1,-0.3 5,-0.2 0.883 113.8 57.4 -56.8 -38.0 35.5 23.9 22.5 22 22 A E H 3> S+ 0 0 86 -18,-1.2 4,-2.1 -16,-0.3 -1,-0.3 0.809 105.8 52.1 -63.8 -26.3 38.8 22.1 21.8 23 23 A E H <> S+ 0 0 91 -3,-1.2 4,-1.5 2,-0.2 -1,-0.2 0.880 111.7 43.4 -78.3 -40.6 39.0 23.8 18.3 24 24 A M H X S+ 0 0 0 -4,-1.6 4,-2.7 2,-0.2 5,-0.2 0.890 114.2 53.0 -73.0 -32.6 38.5 27.3 19.7 25 25 A Y H X S+ 0 0 12 -4,-2.8 4,-3.0 -5,-0.2 5,-0.2 0.948 109.2 47.9 -59.6 -49.2 41.0 26.4 22.5 26 26 A S H X S+ 0 0 82 -4,-2.1 4,-1.2 2,-0.2 -1,-0.2 0.835 113.3 49.7 -66.0 -31.5 43.6 25.3 19.9 27 27 A K H X S+ 0 0 70 -4,-1.5 4,-1.8 2,-0.2 3,-0.2 0.971 115.7 40.3 -67.9 -53.5 42.9 28.6 17.9 28 28 A Y H X>S+ 0 0 12 -4,-2.7 4,-3.1 1,-0.2 5,-0.8 0.866 113.2 54.5 -70.4 -33.3 43.3 30.9 21.0 29 29 A A H X5S+ 0 0 15 -4,-3.0 4,-0.6 -5,-0.2 -1,-0.2 0.844 111.6 46.0 -66.3 -31.9 46.3 28.9 22.3 30 30 A S H <5S+ 0 0 109 -4,-1.2 -2,-0.2 -3,-0.2 -1,-0.2 0.813 120.5 40.0 -78.5 -30.0 48.0 29.4 18.9 31 31 A M H <5S+ 0 0 109 -4,-1.8 -2,-0.2 -5,-0.1 -3,-0.2 0.929 136.2 11.1 -81.1 -50.0 47.1 33.1 18.8 32 32 A N H <5S- 0 0 76 -4,-3.1 -3,-0.2 -5,-0.1 -2,-0.1 0.596 102.3-121.5-111.8 -20.3 47.7 34.2 22.4 33 33 A G << - 0 0 27 -5,-0.8 2,-0.5 -4,-0.6 -3,-0.1 0.091 22.9 -85.0 88.5 158.3 49.5 31.3 24.1 34 34 A E - 0 0 86 -5,-0.2 9,-0.2 9,-0.2 -5,-0.0 -0.899 36.7-158.9-104.7 126.4 48.8 29.0 27.1 35 35 A L E -C 42 0A 90 7,-3.0 7,-2.8 -2,-0.5 2,-0.1 -0.725 23.2-107.6 -99.8 148.5 49.8 30.1 30.7 36 36 A P E -C 41 0A 97 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.349 33.1-171.7 -72.4 154.9 50.2 27.7 33.7 37 37 A F - 0 0 107 3,-2.2 32,-0.0 1,-0.1 5,-0.0 -0.921 36.5-107.9-134.4 167.8 47.8 27.4 36.6 38 38 A D S S+ 0 0 148 -2,-0.3 -1,-0.1 1,-0.2 3,-0.0 0.970 120.3 23.0 -51.6 -58.1 47.8 25.7 40.0 39 39 A N S S- 0 0 116 -3,-0.1 33,-0.5 32,-0.0 -1,-0.2 0.525 137.7 -41.3 -96.6 -8.8 45.2 23.0 38.9 40 40 A G E S- D 0 71A 9 31,-0.2 -3,-2.2 2,-0.0 2,-0.3 -0.667 79.7 -50.8-175.2-131.1 45.8 23.2 35.1 41 41 A Y E -CD 36 70A 101 29,-2.2 29,-2.6 -5,-0.2 2,-0.3 -0.944 36.6-158.7-136.8 159.7 46.4 25.7 32.3 42 42 A A E -CD 35 69A 16 -7,-2.8 -7,-3.0 -2,-0.3 27,-0.3 -0.968 8.5-150.2-140.4 149.0 44.7 28.9 31.1 43 43 A V E - D 0 68A 0 25,-2.7 25,-2.7 -2,-0.3 -9,-0.2 -0.980 23.4-132.3-123.5 117.0 44.5 31.0 27.8 44 44 A P E - D 0 67A 50 0, 0.0 23,-0.2 0, 0.0 2,-0.2 -0.421 23.7-153.4 -70.7 141.0 44.0 34.9 28.0 45 45 A L - 0 0 26 21,-2.0 2,-0.3 -2,-0.1 21,-0.0 -0.617 10.9-155.6-109.5 169.7 41.3 36.5 25.8 46 46 A D S S- 0 0 106 -2,-0.2 20,-0.1 21,-0.0 21,-0.0 -0.937 76.5 -16.5-148.3 123.0 40.7 40.0 24.2 47 47 A N S S+ 0 0 95 -2,-0.3 2,-0.5 1,-0.2 -34,-0.4 0.834 86.0 154.1 50.2 40.6 37.3 41.4 23.2 48 48 A V - 0 0 0 17,-0.5 17,-2.8 -36,-0.1 2,-0.3 -0.897 21.3-170.7-102.1 122.7 35.6 37.9 23.3 49 49 A F E -HI 11 64B 54 -38,-2.7 -38,-2.2 -2,-0.5 2,-0.3 -0.824 13.2-179.1-121.2 150.9 31.9 37.9 24.0 50 50 A V E - I 0 63B 0 13,-2.5 13,-2.7 -2,-0.3 2,-0.3 -0.958 37.7 -95.7-138.2 155.5 29.0 35.4 24.8 51 51 A Y E - I 0 62B 28 112,-0.3 112,-1.8 -2,-0.3 2,-0.3 -0.588 45.8-176.2 -69.1 132.6 25.3 35.4 25.4 52 52 A T E - I 0 61B 0 9,-3.0 9,-2.2 -2,-0.3 2,-0.4 -0.956 18.2-133.6-132.3 148.5 24.5 35.6 29.2 53 53 A L E - I 0 60B 2 -2,-0.3 2,-0.9 7,-0.2 7,-0.2 -0.887 13.3-132.6-105.0 134.3 21.1 35.5 31.1 54 54 A D E >> - I 0 59B 43 5,-2.6 4,-2.1 -2,-0.4 5,-0.5 -0.768 18.3-164.4 -78.1 105.6 20.2 37.8 34.0 55 55 A I T 45S+ 0 0 47 -2,-0.9 47,-0.2 1,-0.2 -1,-0.2 0.783 82.8 60.3 -66.8 -23.5 18.8 35.3 36.6 56 56 A A T 45S+ 0 0 91 1,-0.1 -1,-0.2 -3,-0.1 46,-0.1 0.932 127.2 7.8 -71.6 -48.2 17.2 38.1 38.6 57 57 A S T 45S- 0 0 87 -3,-0.2 -2,-0.2 2,-0.1 -1,-0.1 0.407 98.6-118.3-114.9 -3.1 14.8 39.5 35.9 58 58 A G T <5 + 0 0 26 -4,-2.1 2,-0.3 1,-0.2 -3,-0.2 0.797 58.5 158.3 71.6 28.9 15.3 36.8 33.2 59 59 A E E < -I 54 0B 122 -5,-0.5 -5,-2.6 1,-0.0 2,-0.4 -0.685 40.0-126.3 -95.0 141.6 16.7 39.3 30.6 60 60 A I E +I 53 0B 61 -2,-0.3 2,-0.3 -7,-0.2 -7,-0.2 -0.704 42.2 149.0 -89.8 128.0 18.9 38.4 27.7 61 61 A K E -I 52 0B 98 -9,-2.2 -9,-3.0 -2,-0.4 2,-0.4 -0.932 41.1-110.9-151.5 170.4 22.3 40.3 27.3 62 62 A K E -I 51 0B 119 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.918 32.7-179.5-114.2 135.1 25.9 39.9 26.0 63 63 A T E -I 50 0B 1 -13,-2.7 -13,-2.5 -2,-0.4 2,-0.3 -0.929 26.6-107.5-134.6 153.9 29.0 39.8 28.2 64 64 A R E -I 49 0B 132 -2,-0.3 94,-0.4 -15,-0.2 2,-0.3 -0.624 23.6-139.1 -80.4 140.9 32.9 39.5 27.9 65 65 A A - 0 0 7 -17,-2.8 -17,-0.5 -2,-0.3 91,-0.2 -0.771 5.4-155.6 -93.4 143.0 34.8 36.3 28.8 66 66 A S - 0 0 30 89,-2.9 -21,-2.0 -2,-0.3 2,-0.3 0.946 64.1 -22.1 -85.6 -53.9 38.2 36.8 30.7 67 67 A Y E -D 44 0A 116 88,-0.4 88,-2.5 -23,-0.2 -1,-0.3 -0.981 55.6-113.6-152.1 158.8 40.1 33.6 29.8 68 68 A I E -DE 43 154A 0 -25,-2.7 -25,-2.7 -2,-0.3 2,-0.3 -0.685 38.1-168.9 -85.7 152.5 39.8 30.0 28.6 69 69 A Y E -DE 42 153A 10 84,-2.1 84,-2.1 -2,-0.3 2,-0.3 -0.990 11.7-174.2-143.6 148.1 40.8 27.3 31.2 70 70 A R E +DE 41 152A 60 -29,-2.6 -29,-2.2 -2,-0.3 2,-0.2 -0.996 7.7 164.1-144.1 150.8 41.4 23.5 31.3 71 71 A E E -DE 40 151A 27 80,-2.1 80,-2.9 -2,-0.3 2,-0.3 -0.884 35.7 -96.7-148.6 172.2 42.2 20.7 34.0 72 72 A K E + E 0 150A 118 -33,-0.5 2,-0.3 -2,-0.2 78,-0.2 -0.806 35.5 172.2-101.3 143.9 42.2 16.9 34.3 73 73 A V E - E 0 149A 31 76,-1.6 76,-1.2 -2,-0.3 75,-0.1 -0.993 25.8-166.3-145.3 146.6 39.4 14.6 35.8 74 74 A E E S+ 0 0 128 -2,-0.3 73,-1.3 74,-0.2 74,-0.6 0.794 81.0 56.9 -92.8 -34.5 38.8 10.8 35.9 75 75 A K E + E 0 146A 140 71,-0.2 2,-0.3 72,-0.2 71,-0.2 -0.882 62.1 162.0-114.9 124.4 35.1 11.1 37.0 76 76 A L E - E 0 145A 0 69,-2.3 69,-2.9 -2,-0.5 2,-0.4 -0.896 31.3-126.0-134.3 158.5 32.4 13.0 35.0 77 77 A I E -FE 89 144A 12 12,-3.1 12,-2.5 -2,-0.3 2,-0.5 -0.947 15.0-155.3-109.6 130.8 28.5 13.0 34.9 78 78 A E E -FE 88 143A 30 65,-2.8 65,-2.2 -2,-0.4 2,-0.5 -0.935 8.0-169.8-100.1 123.8 26.6 12.5 31.7 79 79 A I E -FE 87 142A 6 8,-2.6 8,-2.9 -2,-0.5 2,-0.2 -0.972 10.4-153.7-113.3 115.8 23.0 14.0 31.6 80 80 A K E -FE 86 141A 102 61,-2.6 60,-2.1 -2,-0.5 61,-0.8 -0.641 7.9-148.1 -87.8 148.5 20.9 12.9 28.5 81 81 A L E > - E 0 139A 5 4,-2.7 3,-1.6 58,-0.3 58,-0.2 -0.771 26.6-117.0-115.1 158.4 18.0 15.0 27.1 82 82 A S T 3 S+ 0 0 87 56,-2.2 57,-0.1 1,-0.3 -1,-0.1 0.801 114.9 65.7 -65.0 -23.0 14.7 14.2 25.4 83 83 A S T 3 S- 0 0 82 55,-0.3 -1,-0.3 2,-0.1 3,-0.1 0.676 120.5-108.5 -63.3 -22.3 16.2 16.1 22.3 84 84 A G S < S+ 0 0 59 -3,-1.6 2,-0.2 1,-0.4 -2,-0.1 0.367 82.3 119.8 95.8 1.2 18.8 13.3 22.0 85 85 A Y - 0 0 47 81,-0.1 -4,-2.7 -5,-0.0 -1,-0.4 -0.516 50.0-147.2 -85.7 161.7 21.7 15.6 23.2 86 86 A S E - 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