==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 22-DEC-09 2KRS . COMPND 2 MOLECULE: PROBABLE ENTEROTOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM PERFRINGENS; . AUTHOR T.A.RAMELOT,J.R.CORT,M.MAGLAQUI,C.CICCOSANTI,H.JANJUA, . 74 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5686.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 40 54.1 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 . 29 39.2 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 2.7 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 . 8 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 3 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 1 1.4 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 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 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 . 1 1 1 0 3 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 1 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 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 0 136 0, 0.0 2,-0.3 0, 0.0 34,-0.2 0.000 360.0 360.0 360.0 134.5 1.1 13.8 1.2 2 2 A Q - 0 0 82 60,-0.3 60,-0.6 32,-0.1 2,-0.2 -0.921 360.0-152.8-147.0 117.2 0.9 11.4 -1.7 3 3 A G E -AB 33 61A 0 30,-1.8 30,-1.8 -2,-0.3 2,-0.4 -0.598 9.4-147.8 -88.4 149.8 2.5 8.0 -2.0 4 4 A V E -AB 32 60A 42 56,-1.8 56,-2.4 -2,-0.2 2,-0.5 -0.973 5.6-143.4-122.0 129.4 3.4 6.4 -5.4 5 5 A V E - B 0 59A 0 26,-0.9 25,-1.9 -2,-0.4 2,-0.6 -0.790 13.8-167.7 -93.6 126.5 3.3 2.7 -6.1 6 6 A K + 0 0 133 52,-3.7 2,-0.3 -2,-0.5 23,-0.1 -0.936 22.9 145.6-118.5 110.8 6.1 1.4 -8.3 7 7 A V - 0 0 18 -2,-0.6 22,-0.1 2,-0.1 4,-0.1 -0.998 49.9-133.8-144.4 144.7 5.7 -2.2 -9.7 8 8 A N S S- 0 0 169 -2,-0.3 -1,-0.1 2,-0.1 21,-0.1 0.900 102.1 -8.8 -63.4 -41.2 6.6 -3.9 -12.9 9 9 A S S S- 0 0 100 1,-0.2 20,-0.6 -3,-0.1 2,-0.3 0.650 123.0 -33.7-119.1 -75.1 3.1 -5.5 -13.1 10 10 A A E -C 28 0B 38 18,-0.2 2,-0.5 -4,-0.1 18,-0.2 -0.984 45.1-136.0-157.9 145.7 0.9 -5.1 -10.1 11 11 A L E -C 27 0B 18 16,-2.5 16,-3.3 -2,-0.3 2,-0.2 -0.903 21.8-132.0-109.0 131.1 1.3 -4.9 -6.3 12 12 A N E -C 26 0B 72 -2,-0.5 43,-0.3 14,-0.2 2,-0.3 -0.542 17.4-140.9 -80.9 145.6 -1.0 -6.8 -3.9 13 13 A M E -C 25 0B 7 12,-2.0 11,-2.5 -2,-0.2 12,-0.9 -0.771 12.9-157.4-106.8 149.8 -2.6 -5.0 -0.9 14 14 A R E -CD 23 53B 50 39,-1.9 39,-3.7 -2,-0.3 9,-0.2 -0.985 22.4-137.1-133.5 140.8 -3.1 -6.5 2.6 15 15 A S S S+ 0 0 68 7,-0.6 -1,-0.1 -2,-0.4 8,-0.1 0.892 94.7 37.4 -59.2 -41.9 -5.5 -5.6 5.5 16 16 A G S S- 0 0 4 2,-0.2 2,-2.1 6,-0.2 37,-0.3 -0.718 99.3 -97.5-109.6 161.9 -2.6 -6.0 8.0 17 17 A P S S+ 0 0 31 0, 0.0 2,-0.3 0, 0.0 25,-0.1 -0.478 95.2 60.9 -78.0 73.3 1.1 -5.1 7.8 18 18 A G S > S- 0 0 15 -2,-2.1 4,-0.5 35,-0.1 3,-0.4 -0.919 85.7-110.7 176.3 160.4 2.4 -8.5 6.9 19 19 A S T 4 S+ 0 0 82 -2,-0.3 3,-0.2 1,-0.2 4,-0.1 0.667 108.0 73.3 -78.9 -16.9 2.2 -11.2 4.2 20 20 A N T 4 S+ 0 0 161 1,-0.2 -1,-0.2 2,-0.1 0, 0.0 0.840 86.7 61.7 -64.9 -36.0 0.4 -13.4 6.7 21 21 A Y T 4 S- 0 0 148 -3,-0.4 -1,-0.2 -5,-0.1 -2,-0.2 0.906 102.9-138.5 -59.2 -42.5 -2.8 -11.4 6.4 22 22 A G < - 0 0 23 -4,-0.5 -7,-0.6 -3,-0.2 2,-0.3 -0.169 27.4 -52.7 101.9 162.2 -3.1 -12.2 2.7 23 23 A V E +C 14 0B 73 -9,-0.2 -9,-0.2 1,-0.1 3,-0.1 -0.565 42.3 173.4 -77.2 132.8 -4.1 -10.2 -0.4 24 24 A I E - 0 0 80 -11,-2.5 2,-0.3 -2,-0.3 -10,-0.2 0.445 69.4 -6.5-113.4 -8.5 -7.4 -8.3 -0.2 25 25 A G E -C 13 0B 29 -12,-0.9 -12,-2.0 2,-0.0 2,-0.4 -0.972 68.7-105.3-171.0 175.6 -7.0 -6.5 -3.5 26 26 A T E -C 12 0B 94 -2,-0.3 2,-0.4 -14,-0.2 -14,-0.2 -0.974 24.3-157.1-123.2 132.1 -4.7 -5.7 -6.5 27 27 A L E -C 11 0B 5 -16,-3.3 -16,-2.5 -2,-0.4 2,-0.2 -0.866 9.5-143.0-109.2 142.0 -2.9 -2.4 -7.0 28 28 A R E > -C 10 0B 175 -2,-0.4 3,-0.7 -18,-0.2 -18,-0.2 -0.489 30.0 -90.3 -95.3 168.1 -1.6 -1.1 -10.4 29 29 A N T 3 S+ 0 0 72 -20,-0.6 -23,-0.2 1,-0.2 -1,-0.1 -0.352 108.6 24.8 -75.3 159.0 1.6 0.8 -11.1 30 30 A N T 3 S+ 0 0 108 -25,-1.9 2,-0.7 1,-0.2 -1,-0.2 0.808 85.5 153.6 56.2 31.9 1.6 4.6 -11.1 31 31 A D < - 0 0 33 -3,-0.7 -26,-0.9 -26,-0.5 2,-0.3 -0.826 38.5-141.6 -96.4 112.8 -1.4 4.5 -8.7 32 32 A K E +A 4 0A 157 -2,-0.7 2,-0.3 -28,-0.2 -28,-0.2 -0.536 28.0 175.5 -74.1 134.3 -1.6 7.5 -6.5 33 33 A V E -A 3 0A 12 -30,-1.8 -30,-1.8 -2,-0.3 2,-0.6 -0.920 32.0-113.3-136.9 162.4 -2.7 6.8 -2.9 34 34 A E E -E 46 0B 110 12,-0.8 12,-1.1 -2,-0.3 2,-0.5 -0.873 26.6-146.1-101.8 121.1 -3.2 8.6 0.3 35 35 A I E -E 45 0B 25 -2,-0.6 10,-0.2 10,-0.2 3,-0.1 -0.734 17.4-179.8 -88.6 127.8 -0.9 7.6 3.2 36 36 A I E - 0 0 86 8,-3.1 2,-0.3 -2,-0.5 -1,-0.2 0.851 63.1 -38.6 -91.8 -42.8 -2.4 7.8 6.7 37 37 A K E -E 44 0B 112 7,-0.7 7,-3.5 2,-0.0 2,-0.5 -0.968 51.9-108.3-174.8 165.0 0.7 6.7 8.7 38 38 A E E +E 43 0B 99 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.939 33.3 177.9-113.0 121.9 3.7 4.3 8.7 39 39 A V E > -E 42 0B 60 3,-2.6 3,-2.5 -2,-0.5 -2,-0.0 -0.984 68.5 -11.2-126.7 131.5 3.7 1.4 11.2 40 40 A D T 3 S- 0 0 132 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.809 127.9 -57.6 54.0 31.2 6.4 -1.3 11.5 41 41 A G T 3 S+ 0 0 22 1,-0.3 -1,-0.3 14,-0.1 2,-0.2 0.202 116.7 118.6 85.4 -16.5 8.0 0.0 8.3 42 42 A W E < -E 39 0B 47 -3,-2.5 -3,-2.6 -25,-0.1 2,-0.5 -0.574 62.6-130.6 -83.4 146.1 4.7 -0.6 6.5 43 43 A Y E -EF 38 54B 35 11,-1.5 11,-1.5 -5,-0.2 2,-0.6 -0.846 11.6-137.8-101.2 130.2 2.8 2.3 5.0 44 44 A E E +EF 37 53B 12 -7,-3.5 -8,-3.1 -2,-0.5 -7,-0.7 -0.757 32.5 172.2 -88.1 118.5 -0.9 2.7 5.7 45 45 A I E -EF 35 52B 0 7,-1.8 7,-1.9 -2,-0.6 2,-0.4 -0.841 24.5-140.5-126.0 161.4 -2.9 3.6 2.6 46 46 A R E +EF 34 51B 128 -12,-1.1 -12,-0.8 -2,-0.3 2,-0.3 -0.987 24.5 165.2-126.9 127.2 -6.5 4.0 1.6 47 47 A F E > - F 0 50B 60 3,-2.3 3,-2.0 -2,-0.4 -14,-0.1 -0.989 66.9 -2.6-145.8 133.5 -8.0 2.9 -1.7 48 48 A N T 3 S- 0 0 119 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.819 128.0 -59.1 57.7 33.3 -11.6 2.4 -2.9 49 49 A G T 3 S+ 0 0 68 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.579 115.3 120.1 74.0 8.1 -12.8 3.2 0.7 50 50 A K E < - F 0 47B 119 -3,-2.0 -3,-2.3 2,-0.0 2,-0.4 -0.790 54.4-143.8-107.0 150.2 -10.7 0.3 1.9 51 51 A V E + F 0 46B 71 -2,-0.3 2,-0.2 -5,-0.2 -5,-0.2 -0.944 37.1 127.2-116.5 132.6 -7.8 0.4 4.4 52 52 A G E - F 0 45B 0 -7,-1.9 -7,-1.8 -2,-0.4 2,-0.3 -0.873 47.0 -96.1-159.8-169.5 -4.7 -1.7 4.2 53 53 A Y E -DF 14 44B 33 -39,-3.7 -39,-1.9 -37,-0.3 2,-0.3 -0.896 24.7-161.5-125.4 154.8 -0.9 -1.8 4.2 54 54 A A E - F 0 43B 0 -11,-1.5 -11,-1.5 -2,-0.3 -41,-0.1 -0.964 31.4 -93.8-136.1 151.8 1.7 -2.0 1.3 55 55 A S - 0 0 36 -43,-0.3 4,-0.3 -2,-0.3 3,-0.1 -0.309 23.7-140.0 -63.2 145.2 5.3 -2.9 1.1 56 56 A K S S+ 0 0 122 1,-0.2 3,-0.3 2,-0.2 -1,-0.1 0.750 98.0 67.1 -77.5 -24.8 7.8 -0.0 1.4 57 57 A S S S+ 0 0 99 1,-0.2 -1,-0.2 3,-0.1 -2,-0.0 0.887 109.3 35.1 -62.2 -41.3 10.0 -1.5 -1.3 58 58 A Y S S+ 0 0 110 -3,-0.1 -52,-3.7 -53,-0.1 2,-0.5 0.454 111.0 77.3 -92.6 -2.1 7.3 -0.9 -4.0 59 59 A I E -B 5 0A 8 -4,-0.3 2,-0.5 -3,-0.3 -54,-0.2 -0.934 61.6-166.6-113.7 130.0 6.2 2.3 -2.4 60 60 A T E -B 4 0A 80 -56,-2.4 -56,-1.8 -2,-0.5 2,-0.3 -0.960 18.9-130.2-118.5 127.9 8.1 5.6 -2.7 61 61 A I E -B 3 0A 28 -2,-0.5 3,-0.5 -58,-0.2 2,-0.4 -0.573 20.6-138.0 -77.4 133.8 7.4 8.6 -0.5 62 62 A V S S- 0 0 54 -60,-0.6 -60,-0.3 -2,-0.3 3,-0.2 -0.797 79.2 -0.5 -96.4 131.5 7.0 11.9 -2.4 63 63 A N S S- 0 0 92 -2,-0.4 2,-3.7 1,-0.2 -1,-0.2 0.949 72.1-167.8 59.0 51.9 8.6 15.1 -1.1 64 64 A E S S- 0 0 128 -3,-0.5 -1,-0.2 1,-0.3 -3,-0.0 -0.250 75.4 -55.1 -68.5 58.7 10.1 13.3 2.0 65 65 A G S S+ 0 0 65 -2,-3.7 -1,-0.3 -3,-0.2 -2,-0.1 0.697 95.6 164.3 76.4 18.8 10.9 16.7 3.5 66 66 A S + 0 0 52 1,-0.1 -1,-0.2 2,-0.0 -4,-0.0 -0.272 21.3 165.8 -67.6 156.2 12.9 17.6 0.4 67 67 A L + 0 0 124 2,-0.0 2,-0.1 0, 0.0 -1,-0.1 0.320 33.2 123.1-149.0 -6.4 13.8 21.3 -0.3 68 68 A E - 0 0 122 1,-0.0 2,-0.3 2,-0.0 3,-0.2 -0.430 43.5-161.1 -67.1 135.0 16.4 21.0 -3.0 69 69 A H - 0 0 133 1,-0.2 3,-0.1 -2,-0.1 -2,-0.0 -0.879 64.4 -1.6-119.8 151.8 15.5 23.0 -6.2 70 70 A H S S+ 0 0 185 -2,-0.3 -1,-0.2 1,-0.2 2,-0.1 0.826 87.3 179.4 38.6 40.4 16.8 22.7 -9.8 71 71 A H - 0 0 121 -3,-0.2 2,-0.4 1,-0.0 -1,-0.2 -0.436 12.3-162.1 -72.1 144.6 19.1 20.0 -8.4 72 72 A H - 0 0 160 -3,-0.1 2,-0.3 -2,-0.1 -3,-0.0 -0.995 12.9-134.0-133.4 131.6 21.4 18.3 -10.9 73 73 A H 0 0 154 -2,-0.4 -2,-0.0 1,-0.3 0, 0.0 -0.658 360.0 360.0 -85.1 135.4 23.2 14.9 -10.6 74 74 A H 0 0 240 -2,-0.3 -1,-0.3 0, 0.0 0, 0.0 0.948 360.0 360.0 48.7 360.0 26.9 14.9 -11.5