==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER CRYSTALLIN 21-JUN-05 2BV2 . COMPND 2 MOLECULE: CIONA BETAGAMMA-CRYSTALLIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CIONA INTESTINALIS; . AUTHOR S.M.SHIMELD,A.G.PURKISS,R.P.H.DIRKS,O.A.BATEMAN,C.SLINGSBY, . 166 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7760.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 107 64.5 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 . 62 37.3 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 . 4 2.4 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-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 . 3 1.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 4 2.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 2.4 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 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 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 . 2 0 2 3 5 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 4 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 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 G 0 0 38 0, 0.0 2,-0.4 0, 0.0 41,-0.2 0.000 360.0 360.0 360.0 150.3 36.5 9.7 20.8 2 2 A K E +A 41 0A 70 39,-2.2 38,-1.7 40,-0.0 39,-1.7 -0.962 360.0 176.2-143.8 126.4 37.7 8.6 17.4 3 3 A I E -AB 39 18A 0 15,-2.6 15,-3.4 -2,-0.4 2,-0.5 -0.970 14.3-155.1-128.5 142.8 35.6 8.6 14.2 4 4 A I E -AB 38 17A 13 34,-3.0 34,-2.6 -2,-0.4 2,-0.4 -0.981 8.9-158.4-121.6 121.6 36.8 7.7 10.6 5 5 A L E -AB 37 16A 0 11,-3.1 11,-2.4 -2,-0.5 2,-0.4 -0.801 8.6-157.2-100.6 138.4 34.9 9.1 7.7 6 6 A F E -AB 36 15A 13 30,-2.7 29,-2.6 -2,-0.4 30,-1.4 -0.950 19.8-144.4-122.7 141.4 35.1 7.4 4.3 7 7 A E S S+ 0 0 73 7,-2.8 2,-0.3 -2,-0.4 6,-0.2 0.846 86.4 40.4 -66.1 -39.7 34.5 8.7 0.8 8 8 A D S > S- 0 0 70 4,-2.1 3,-0.6 6,-0.2 4,-0.5 -0.744 92.7 -94.1-111.4 159.6 33.0 5.5 -0.5 9 9 A V G > S+ 0 0 75 -2,-0.3 3,-1.3 1,-0.2 27,-0.2 -0.134 105.7 34.2 -58.7 160.8 30.6 2.9 0.8 10 10 A E G 3 S- 0 0 127 55,-3.0 -1,-0.2 25,-0.3 56,-0.1 0.804 134.3 -67.5 57.4 30.9 32.0 -0.2 2.5 11 11 A F G < S+ 0 0 52 -3,-0.6 -1,-0.2 54,-0.2 -2,-0.2 0.748 98.3 138.0 63.7 31.5 34.9 1.8 4.0 12 12 A G < + 0 0 25 -3,-1.3 -4,-2.1 -4,-0.5 -5,-0.2 -0.415 39.1 23.4 -94.8 173.5 36.5 2.4 0.6 13 13 A G S S- 0 0 46 -6,-0.2 2,-0.0 -7,-0.1 0, 0.0 -0.187 105.8 -2.9 73.3-162.0 38.1 5.5 -0.9 14 14 A K - 0 0 133 -8,-0.1 -7,-2.8 1,-0.0 2,-0.3 -0.292 68.2-157.1 -65.9 143.1 39.6 8.5 0.9 15 15 A K E -B 6 0A 140 -9,-0.2 2,-0.4 -8,-0.1 -9,-0.2 -0.930 13.7-163.4-127.4 152.6 39.4 8.5 4.7 16 16 A L E -B 5 0A 29 -11,-2.4 -11,-3.1 -2,-0.3 2,-0.5 -0.978 9.4-157.1-133.5 116.3 39.5 11.1 7.4 17 17 A E E -B 4 0A 99 -2,-0.4 2,-0.4 -13,-0.2 -13,-0.2 -0.842 15.8-173.2 -94.5 130.7 40.1 10.2 11.0 18 18 A L E +B 3 0A 14 -15,-3.4 -15,-2.6 -2,-0.5 3,-0.1 -0.955 27.4 173.0-126.3 142.7 38.9 12.7 13.6 19 19 A E S S+ 0 0 116 -2,-0.4 2,-0.3 -17,-0.2 -1,-0.1 0.194 74.4 46.0-125.0 12.1 39.3 12.9 17.4 20 20 A T S S- 0 0 101 -17,-0.1 -17,-0.1 60,-0.0 60,-0.0 -0.937 95.6 -82.8-148.5 162.2 37.7 16.4 17.8 21 21 A S - 0 0 45 -2,-0.3 2,-0.4 61,-0.1 60,-0.2 -0.334 35.8-159.8 -68.4 152.1 34.5 18.1 16.6 22 22 A V B -D 80 0B 16 58,-2.8 58,-2.2 1,-0.1 3,-0.3 -0.932 10.1-169.3-139.1 111.7 34.7 19.8 13.1 23 23 A S S S+ 0 0 57 -2,-0.4 28,-3.3 1,-0.3 2,-0.3 0.667 83.5 29.7 -75.5 -20.6 32.1 22.5 12.3 24 24 A D > - 0 0 43 26,-0.2 3,-2.2 27,-0.1 4,-0.3 -0.799 61.6-164.2-145.6 99.2 32.9 22.6 8.6 25 25 A L G > >S+ 0 0 0 53,-3.3 5,-2.3 -2,-0.3 3,-1.4 0.663 83.1 79.9 -59.6 -17.4 34.2 19.4 6.9 26 26 A N G > 5S+ 0 0 80 52,-0.3 3,-1.5 1,-0.2 -1,-0.3 0.780 77.4 71.0 -55.4 -30.7 35.4 21.6 3.9 27 27 A V G < 5S+ 0 0 98 -3,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.807 110.2 32.9 -59.3 -28.0 38.4 22.5 6.0 28 28 A H G < 5S- 0 0 88 -3,-1.4 -1,-0.3 -4,-0.3 -2,-0.2 0.178 117.7-108.7-110.6 13.8 39.6 18.9 5.4 29 29 A G T < 5S+ 0 0 47 -3,-1.5 -3,-0.2 1,-0.1 -2,-0.1 0.775 89.6 113.5 67.4 28.3 38.0 18.5 1.9 30 30 A F > < + 0 0 2 -5,-2.3 3,-0.8 -6,-0.1 4,-0.4 0.089 32.3 129.9-121.9 18.7 35.4 16.2 3.2 31 31 A N T 3 S- 0 0 32 -6,-0.3 47,-0.2 1,-0.2 46,-0.1 -0.646 82.5 -6.5 -77.0 130.5 32.2 18.2 2.7 32 32 A D T 3 S+ 0 0 57 45,-2.3 -1,-0.2 -2,-0.4 46,-0.1 0.799 112.4 89.4 56.7 38.0 29.4 16.3 1.0 33 33 A I < + 0 0 45 -3,-0.8 2,-0.2 44,-0.4 -2,-0.1 0.466 47.5 120.3-129.4 -9.2 31.4 13.2 0.1 34 34 A V + 0 0 0 -4,-0.4 41,-1.7 43,-0.3 42,-0.5 -0.404 19.4 159.4 -72.2 131.1 31.0 10.8 3.0 35 35 A S + 0 0 7 -29,-2.6 2,-0.3 1,-0.4 -25,-0.3 0.468 65.1 22.0-127.1 -13.7 29.4 7.4 2.2 36 36 A S E -A 6 0A 0 -30,-1.4 -30,-2.7 -27,-0.2 -1,-0.4 -0.977 62.5-161.8-150.1 164.8 30.5 5.2 5.1 37 37 A I E -AC 5 64A 0 27,-2.6 27,-2.9 -2,-0.3 2,-0.5 -0.998 10.5-160.6-147.4 140.1 31.8 5.6 8.7 38 38 A I E -AC 4 63A 18 -34,-2.6 -34,-3.0 -2,-0.3 2,-0.7 -0.994 9.4-159.7-120.0 122.5 33.6 3.7 11.4 39 39 A V E +AC 3 62A 3 23,-3.0 23,-2.4 -2,-0.5 -36,-0.2 -0.910 11.7 178.1 -96.9 112.8 33.3 4.9 15.0 40 40 A E E - 0 0 107 -38,-1.7 2,-0.3 -2,-0.7 -1,-0.2 0.897 67.8 -10.5 -78.5 -43.3 36.2 3.4 16.8 41 41 A S E S+A 2 0A 50 -39,-1.7 -39,-2.2 21,-0.1 -1,-0.3 -0.980 103.4 33.4-153.1 158.3 35.4 5.1 20.2 42 42 A G S S- 0 0 27 -2,-0.3 2,-0.4 -41,-0.2 -40,-0.0 0.028 79.8 -81.9 85.3 164.2 33.0 7.6 21.6 43 43 A T - 0 0 35 40,-0.5 40,-3.1 17,-0.2 2,-0.3 -0.916 50.8-169.2-102.4 136.7 29.5 8.6 20.7 44 44 A W E -EF 59 82B 0 15,-3.0 15,-2.9 -2,-0.4 2,-0.5 -0.953 19.4-150.3-129.1 142.9 29.3 11.1 17.7 45 45 A F E -EF 58 81B 57 36,-3.0 36,-2.9 -2,-0.3 2,-0.4 -0.974 16.4-163.5-107.7 131.4 26.6 13.2 16.1 46 46 A V E -EF 57 80B 0 11,-2.6 11,-1.9 -2,-0.5 2,-0.3 -0.919 7.1-158.8-116.0 143.4 27.0 13.8 12.4 47 47 A F E -EF 56 79B 12 32,-2.8 31,-3.1 -2,-0.4 32,-1.6 -0.936 24.6-143.5-128.1 143.2 25.1 16.6 10.7 48 48 A D E S+ 0 0 4 7,-2.6 2,-0.3 -2,-0.3 6,-0.2 0.600 89.4 54.9 -80.0 -14.4 24.1 17.4 7.1 49 49 A D E > S-E 53 0B 31 4,-1.9 4,-0.7 6,-0.3 3,-0.4 -0.777 94.3-101.2-108.3 163.5 24.7 21.2 7.5 50 50 A E T 4 S+ 0 0 89 -2,-0.3 -26,-0.2 1,-0.2 29,-0.2 -0.326 99.6 41.2 -70.5 160.3 27.8 23.0 8.7 51 51 A G T 4 S- 0 0 35 -28,-3.3 -1,-0.2 27,-0.2 -28,-0.1 0.784 129.7 -67.3 71.8 32.0 28.0 24.2 12.3 52 52 A F T 4 S+ 0 0 69 -3,-0.4 2,-0.3 -29,-0.3 -1,-0.2 0.949 108.5 111.0 56.4 51.9 26.4 21.2 14.0 53 53 A S E < +E 49 0B 13 -4,-0.7 -4,-1.9 2,-0.1 -1,-0.2 -0.871 38.7 50.4-150.0 176.0 23.1 21.9 12.4 54 54 A G E S- 0 0 0 39,-1.8 38,-0.0 -2,-0.3 37,-0.0 -0.190 107.2 -5.1 73.0-178.8 20.7 20.5 9.8 55 55 A P E S- 0 0 41 0, 0.0 -7,-2.6 0, 0.0 2,-0.3 -0.151 78.3-158.2 -44.0 131.5 19.6 16.8 9.8 56 56 A S E -E 47 0B 41 -9,-0.2 2,-0.4 -8,-0.1 -9,-0.2 -0.863 12.3-165.4-124.8 153.3 21.6 15.0 12.7 57 57 A Y E -E 46 0B 34 -11,-1.9 -11,-2.6 -2,-0.3 2,-0.4 -0.997 15.0-137.1-144.1 129.3 22.4 11.4 13.3 58 58 A K E -E 45 0B 124 -2,-0.4 2,-0.4 -13,-0.2 -13,-0.2 -0.764 22.8-174.6 -93.7 132.7 23.7 9.6 16.4 59 59 A L E -E 44 0B 0 -15,-2.9 -15,-3.0 -2,-0.4 3,-0.1 -0.988 5.6-172.1-132.8 128.9 26.5 7.1 16.0 60 60 A T - 0 0 65 -2,-0.4 -21,-0.3 -17,-0.2 -17,-0.2 -0.705 52.0 -53.2-112.3 168.6 28.0 4.8 18.6 61 61 A P S S+ 0 0 75 0, 0.0 2,-0.3 0, 0.0 -21,-0.2 -0.110 96.8 69.5 -47.6 132.8 31.1 2.6 18.3 62 62 A G E S-C 39 0A 33 -23,-2.4 -23,-3.0 -3,-0.1 2,-0.4 -0.871 82.5 -60.6 144.3 179.8 30.8 0.2 15.3 63 63 A K E -C 38 0A 153 -2,-0.3 -25,-0.2 -25,-0.2 -3,-0.0 -0.819 28.4-169.6-107.0 140.6 30.8 0.2 11.5 64 64 A Y E -C 37 0A 32 -27,-2.9 -27,-2.6 -2,-0.4 -53,-0.2 -0.879 5.0-174.9-129.4 90.3 28.3 2.0 9.2 65 65 A P + 0 0 37 0, 0.0 -55,-3.0 0, 0.0 -54,-0.2 0.593 68.1 11.1 -73.5 -13.0 28.9 0.7 5.7 66 66 A N S > S- 0 0 63 -57,-0.2 3,-1.3 -56,-0.1 4,-0.5 -0.965 83.5-100.0-154.2 165.2 26.5 3.0 3.9 67 67 A P G >>>S+ 0 0 13 0, 0.0 5,-2.5 0, 0.0 3,-1.8 0.869 117.3 64.1 -62.0 -32.3 24.4 6.1 4.8 68 68 A G G >45S+ 0 0 58 1,-0.3 3,-0.8 3,-0.2 5,-0.0 0.819 90.7 67.7 -55.0 -30.5 21.2 4.1 5.3 69 69 A S G <45S+ 0 0 46 -3,-1.3 -1,-0.3 1,-0.3 -33,-0.0 0.731 109.6 34.3 -68.8 -21.9 23.0 2.4 8.2 70 70 A W G <45S- 0 0 20 -3,-1.8 -1,-0.3 -4,-0.5 -2,-0.2 0.381 119.1-108.7-105.8 5.6 22.9 5.7 10.1 71 71 A G T <<5S+ 0 0 58 -3,-0.8 -3,-0.2 -4,-0.7 -2,-0.1 0.636 81.0 116.0 81.1 18.7 19.5 6.7 8.6 72 72 A G < - 0 0 12 -5,-2.5 2,-0.3 -6,-0.1 -1,-0.2 -0.266 64.9 -93.3-112.5-168.2 21.1 9.4 6.5 73 73 A N > - 0 0 101 -2,-0.1 3,-0.6 -3,-0.1 4,-0.2 -0.792 39.8-104.2-111.9 148.3 21.8 10.5 2.9 74 74 A D T 3 S+ 0 0 83 -2,-0.3 -39,-0.2 1,-0.2 -40,-0.1 -0.445 98.5 7.9 -71.2 142.1 24.8 9.9 0.7 75 75 A D T 3 S+ 0 0 68 -41,-1.7 -1,-0.2 -68,-0.1 -40,-0.1 0.877 101.8 102.6 59.8 45.9 27.3 12.7 0.1 76 76 A E < + 0 0 66 -3,-0.6 -2,-0.1 -42,-0.5 2,-0.1 0.478 34.1 117.3-136.3 -11.7 25.7 15.1 2.7 77 77 A L + 0 0 0 -43,-0.3 -45,-2.3 -4,-0.2 -44,-0.4 -0.431 24.3 162.2 -66.5 135.3 27.7 15.2 5.9 78 78 A S + 0 0 6 -31,-3.1 -53,-3.3 1,-0.4 -52,-0.3 0.545 60.2 18.1-127.0 -18.7 29.1 18.6 6.6 79 79 A S E - F 0 47B 0 -32,-1.6 -32,-2.8 -55,-0.2 -1,-0.4 -0.981 57.3-158.0-153.3 156.4 30.0 18.7 10.3 80 80 A V E -DF 22 46B 0 -58,-2.2 -58,-2.8 -2,-0.3 2,-0.4 -0.999 7.1-169.0-141.2 138.7 30.6 16.2 13.2 81 81 A K E - F 0 45B 46 -36,-2.9 -36,-3.0 -2,-0.3 2,-0.2 -0.989 20.4-126.9-135.9 134.9 30.5 16.6 16.9 82 82 A Q E F 0 44B 72 -2,-0.4 -38,-0.2 -38,-0.2 -61,-0.1 -0.563 360.0 360.0 -78.1 138.8 31.6 14.4 19.8 83 83 A Q 0 0 119 -40,-3.1 -40,-0.5 -2,-0.2 -1,-0.1 -0.794 360.0 360.0 -89.7 360.0 29.0 13.6 22.5 84 !* 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 85 1 B G 0 0 41 0, 0.0 2,-0.4 0, 0.0 41,-0.2 0.000 360.0 360.0 360.0-164.1 9.9 39.0 22.7 86 2 B K E +G 125 0C 41 39,-1.9 38,-2.4 40,-0.1 39,-1.5 -0.989 360.0 179.2-150.4 126.9 12.1 37.3 20.1 87 3 B I E -GH 123 102C 0 15,-2.5 15,-3.0 -2,-0.4 2,-0.5 -0.961 12.3-154.9-129.8 146.5 11.6 34.2 18.0 88 4 B I E -GH 122 101C 5 34,-3.0 34,-2.6 -2,-0.3 2,-0.4 -0.995 7.4-161.3-127.1 124.7 14.1 32.8 15.5 89 5 B L E -GH 121 100C 0 11,-3.0 11,-2.1 -2,-0.5 2,-0.4 -0.876 6.6-161.6-107.3 139.7 12.9 30.6 12.6 90 6 B F E -GH 120 99C 14 30,-2.7 29,-2.4 -2,-0.4 30,-1.3 -0.940 22.2-140.9-124.7 148.2 15.2 28.3 10.6 91 7 B E E S+ 0 0 78 7,-2.4 2,-0.2 -2,-0.4 6,-0.2 0.870 87.9 41.3 -66.5 -43.6 15.0 26.7 7.2 92 8 B D E >> S- H 0 96C 40 4,-2.6 3,-0.6 6,-0.2 4,-0.6 -0.671 94.4 -92.7-109.8 161.2 16.5 23.4 8.3 93 9 B V G >4 S+ 0 0 32 -2,-0.2 -39,-1.8 1,-0.2 3,-1.0 -0.223 106.8 33.3 -62.1 161.9 16.2 21.2 11.4 94 10 B E G 34 S- 0 0 48 55,-3.1 -1,-0.2 25,-0.3 56,-0.1 0.796 135.3 -65.4 56.6 33.4 18.7 21.7 14.3 95 11 B F G <4 S+ 0 0 44 -3,-0.6 -1,-0.2 54,-0.2 -2,-0.2 0.806 98.0 139.3 66.0 33.4 18.9 25.5 13.6 96 12 B G E << +H 92 0C 1 -3,-1.0 -4,-2.6 -4,-0.6 -5,-0.3 -0.514 39.0 22.2-103.0 173.5 20.5 25.1 10.2 97 13 B G E S- 0 0 45 -6,-0.2 2,-0.1 -47,-0.2 -48,-0.0 -0.311 108.6 -2.2 70.6-158.5 20.1 26.9 6.9 98 14 B K E - 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