==== 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 TOXIN/INHIBITOR 21-FEB-09 3GCD . COMPND 2 MOLECULE: RTX TOXIN RTXA; . SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE; . AUTHOR P.J.LUPARDUS,K.C.GARCIA,A.SHEN,M.BOGYO . 812 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36459.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 562 69.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 93 11.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 92 11.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 12 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 . 91 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 77 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 146 18.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 0.6 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 1 3 0 4 0 0 0 0 1 3 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 0 8 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 PARALLEL BRIDGES PER LADDER . 3 8 6 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 ANTIPARALLEL BRIDGES PER LADDER . 0 8 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 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 4 A K 0 0 149 0, 0.0 2,-0.3 0, 0.0 37,-0.0 0.000 360.0 360.0 360.0 93.9 -7.9 20.9 -43.3 2 5 A I - 0 0 76 1,-0.1 2,-0.5 2,-0.0 207,-0.0 -0.538 360.0-130.2 -64.2 123.8 -4.3 21.9 -42.8 3 6 A L + 0 0 42 -2,-0.3 2,-0.4 33,-0.1 207,-0.2 -0.681 33.2 170.2 -79.2 121.8 -3.1 23.6 -46.0 4 7 A H + 0 0 0 -2,-0.5 33,-3.1 1,-0.1 -2,-0.0 -0.810 20.8 135.6-136.2 96.4 0.2 22.2 -47.3 5 8 A N + 0 0 10 -2,-0.4 58,-2.0 31,-0.2 59,-0.2 0.355 46.2 98.9-119.7 4.1 1.3 23.3 -50.7 6 9 A Q S S+ 0 0 19 56,-0.2 4,-0.2 1,-0.2 201,-0.1 -0.576 78.4 10.0 -90.9 156.0 5.0 24.0 -50.1 7 10 A N > - 0 0 28 199,-0.2 3,-2.1 -2,-0.2 -1,-0.2 0.928 57.5-157.3 46.1 81.8 8.0 21.7 -50.9 8 11 A V G > S+ 0 0 11 1,-0.3 3,-1.7 2,-0.2 -1,-0.1 0.770 88.1 71.6 -58.2 -27.8 6.7 18.8 -53.0 9 12 A N G 3 S+ 0 0 128 1,-0.3 -1,-0.3 58,-0.0 -2,-0.1 0.664 97.6 52.0 -62.4 -13.8 9.7 16.7 -51.9 10 13 A S G < S+ 0 0 22 -3,-2.1 -1,-0.3 -4,-0.2 -2,-0.2 0.333 86.4 109.7-105.4 3.7 8.1 16.5 -48.5 11 14 A W S < S- 0 0 9 -3,-1.7 27,-0.0 -4,-0.1 49,-0.0 -0.443 75.5-103.5 -80.9 154.3 4.7 15.3 -49.6 12 15 A G - 0 0 26 -2,-0.1 -1,-0.1 1,-0.1 2,-0.1 -0.413 38.5-121.8 -69.9 151.6 3.3 11.8 -49.0 13 16 A P - 0 0 88 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.274 26.5-125.9 -86.1-179.7 3.4 9.5 -52.0 14 17 A I - 0 0 26 56,-0.3 2,-0.4 -2,-0.1 29,-0.1 -0.831 7.2-145.5-127.3 168.6 0.4 7.7 -53.5 15 18 A T - 0 0 122 -2,-0.3 2,-0.4 27,-0.1 31,-0.1 -0.991 15.1-157.3-135.2 125.8 -1.0 4.3 -54.5 16 19 A V - 0 0 19 -2,-0.4 31,-0.1 33,-0.1 30,-0.0 -0.834 6.8-162.7-105.0 137.0 -3.2 3.8 -57.4 17 20 A T - 0 0 96 -2,-0.4 -2,-0.0 29,-0.2 36,-0.0 -0.891 24.8-137.0-116.2 98.5 -5.6 0.8 -57.9 18 21 A P - 0 0 73 0, 0.0 2,-0.3 0, 0.0 33,-0.2 -0.081 16.3-147.7 -52.1 149.0 -6.5 0.6 -61.6 19 22 A T - 0 0 34 31,-2.2 34,-0.2 158,-0.1 158,-0.0 -0.760 13.8-151.5-113.6 168.1 -10.2 -0.1 -62.5 20 23 A T S S+ 0 0 151 -2,-0.3 3,-0.4 2,-0.1 -1,-0.1 0.574 90.2 66.3-110.9 -15.2 -11.7 -2.0 -65.4 21 24 A D + 0 0 85 1,-0.2 -1,-0.1 2,-0.0 30,-0.1 0.328 68.1 112.2 -89.5 6.5 -15.1 -0.1 -65.6 22 25 A G - 0 0 9 28,-0.2 -1,-0.2 29,-0.1 2,-0.1 0.912 55.6-174.7 -44.5 -59.1 -13.3 3.1 -66.7 23 26 A G - 0 0 59 -3,-0.4 -1,-0.1 28,-0.1 2,-0.1 -0.448 34.9 -18.7 93.3-168.1 -14.6 3.1 -70.2 24 27 A E - 0 0 201 -2,-0.1 2,-0.3 2,-0.0 28,-0.0 -0.372 53.0-166.6 -74.2 154.8 -13.8 5.4 -73.1 25 28 A T - 0 0 46 -2,-0.1 -2,-0.0 2,-0.1 -3,-0.0 -0.972 24.1-140.8-144.7 126.8 -12.2 8.8 -72.7 26 29 A R S S+ 0 0 146 -2,-0.3 2,-0.5 2,-0.0 54,-0.1 0.487 84.1 87.6 -65.9 0.6 -12.0 11.6 -75.3 27 30 A F - 0 0 4 1,-0.1 54,-0.2 52,-0.1 3,-0.1 -0.894 65.3-156.5-108.2 128.3 -8.5 12.2 -74.1 28 31 A D S S- 0 0 104 52,-1.1 2,-0.3 -2,-0.5 53,-0.2 0.825 84.5 -3.3 -66.2 -32.2 -5.5 10.3 -75.4 29 32 A G E -a 81 0A 3 51,-1.6 53,-1.4 48,-0.1 2,-0.3 -0.974 67.8-162.5-152.4 160.5 -3.6 11.1 -72.2 30 33 A Q E -ab 82 56A 3 25,-1.9 27,-2.1 -2,-0.3 2,-0.5 -0.991 12.3-142.7-146.6 158.2 -4.2 13.1 -69.0 31 34 A I E -ab 83 57A 2 51,-2.7 53,-2.1 -2,-0.3 2,-0.8 -0.987 10.0-152.1-121.9 123.0 -2.3 14.6 -66.0 32 35 A I E -ab 84 58A 0 25,-3.0 27,-2.9 -2,-0.5 2,-0.8 -0.847 17.0-156.5 -91.0 114.1 -3.8 14.5 -62.6 33 36 A V E -ab 85 59A 0 51,-2.4 53,-2.5 -2,-0.8 2,-0.8 -0.821 2.3-154.6-100.5 102.1 -2.3 17.5 -60.9 34 37 A Q E -ab 86 60A 0 25,-3.1 27,-1.9 -2,-0.8 53,-0.1 -0.662 10.9-173.8 -77.4 111.0 -2.2 17.1 -57.1 35 38 A M + 0 0 0 51,-2.5 2,-0.3 -2,-0.8 -1,-0.2 0.590 61.2 23.8 -88.6 -12.6 -2.2 20.7 -55.8 36 39 A E S S- 0 0 0 50,-0.4 2,-1.5 2,-0.1 -31,-0.2 -0.995 74.9-114.0-152.4 156.7 -1.8 20.1 -52.1 37 40 A N + 0 0 29 -33,-3.1 -32,-0.1 -2,-0.3 3,-0.1 -0.490 64.0 134.1 -92.1 65.4 -0.5 17.5 -49.7 38 41 A D > - 0 0 9 -2,-1.5 4,-2.6 1,-0.1 5,-0.2 -0.965 61.0-127.5-118.6 132.8 -3.8 16.5 -48.0 39 42 A P H > S+ 0 0 52 0, 0.0 4,-1.8 0, 0.0 5,-0.2 0.831 109.5 46.0 -46.8 -44.8 -4.8 12.8 -47.5 40 43 A V H > S+ 0 0 32 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.953 113.4 48.0 -65.0 -49.1 -8.2 13.3 -49.2 41 44 A V H > S+ 0 0 4 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.864 110.0 54.4 -58.7 -38.0 -6.8 15.2 -52.2 42 45 A A H X S+ 0 0 16 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.910 111.3 43.5 -63.5 -45.2 -4.1 12.5 -52.6 43 46 A K H X S+ 0 0 82 -4,-1.8 4,-3.0 -5,-0.2 -2,-0.2 0.870 112.5 51.8 -70.3 -39.0 -6.6 9.7 -52.7 44 47 A A H X S+ 0 0 5 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.897 111.2 48.6 -64.4 -39.6 -9.0 11.5 -55.1 45 48 A A H X S+ 0 0 0 -4,-2.1 4,-1.9 -5,-0.2 -2,-0.2 0.932 114.0 46.4 -63.2 -44.6 -6.0 12.2 -57.4 46 49 A A H X S+ 0 0 4 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.892 112.2 50.7 -65.3 -39.6 -5.1 8.5 -57.1 47 50 A N H X S+ 0 0 12 -4,-3.0 4,-0.7 2,-0.2 -1,-0.2 0.892 108.9 50.5 -65.9 -40.0 -8.6 7.4 -57.8 48 51 A L H >X S+ 0 0 2 -4,-2.2 3,-1.1 1,-0.2 4,-0.7 0.917 110.8 49.2 -64.3 -43.3 -9.0 9.6 -60.8 49 52 A A H >< S+ 0 0 0 -4,-1.9 3,-1.2 1,-0.3 -1,-0.2 0.916 104.1 61.1 -62.4 -42.0 -5.8 8.2 -62.3 50 53 A G H >< S+ 0 0 2 -4,-2.2 -31,-2.2 1,-0.2 3,-0.7 0.726 90.5 68.8 -57.5 -22.4 -7.1 4.7 -61.6 51 54 A K H << S+ 0 0 54 -3,-1.1 -1,-0.2 -4,-0.7 -2,-0.2 0.885 123.8 10.7 -67.1 -36.4 -10.1 5.3 -63.9 52 55 A H T XX S+ 0 0 19 -3,-1.2 3,-1.1 -4,-0.7 4,-0.6 -0.566 82.2 162.9-136.7 65.9 -7.7 5.4 -67.0 53 56 A A G X4 + 0 0 9 -3,-0.7 3,-0.8 1,-0.3 -2,-0.1 0.835 65.4 61.8 -60.0 -39.7 -4.5 4.1 -65.5 54 57 A E G 34 S+ 0 0 163 1,-0.2 -1,-0.3 -4,-0.1 19,-0.2 0.773 118.6 27.1 -63.5 -25.3 -2.7 3.2 -68.6 55 58 A S G <4 S+ 0 0 27 -3,-1.1 -25,-1.9 -6,-0.2 2,-0.4 0.321 100.4 100.8-121.4 6.8 -2.8 6.8 -69.9 56 59 A S E << -b 30 0A 2 -3,-0.8 2,-0.4 -4,-0.6 17,-0.2 -0.790 47.7-166.4 -99.6 136.5 -2.9 8.8 -66.7 57 60 A V E -b 31 0A 2 -27,-2.1 -25,-3.0 -2,-0.4 2,-0.6 -0.976 9.3-151.7-117.2 130.1 0.1 10.5 -65.2 58 61 A V E -bC 32 71A 0 13,-2.2 12,-2.7 -2,-0.4 13,-1.0 -0.914 17.5-178.9-104.7 126.8 -0.1 11.8 -61.6 59 62 A V E -bC 33 69A 0 -27,-2.9 -25,-3.1 -2,-0.6 2,-0.5 -0.931 21.0-143.9-120.5 148.9 2.0 14.8 -60.7 60 63 A Q E -bC 34 68A 0 8,-2.6 8,-1.2 -2,-0.4 2,-0.4 -0.960 21.8-172.5-110.4 125.1 2.5 16.7 -57.5 61 64 A L E - C 0 67A 0 -27,-1.9 6,-0.2 -2,-0.5 2,-0.1 -0.971 1.6-164.3-125.6 127.5 3.0 20.5 -57.9 62 65 A D > - 0 0 2 4,-2.9 3,-1.5 -2,-0.4 -56,-0.2 -0.333 40.0 -88.8-104.4-174.2 3.9 22.9 -55.2 63 66 A S T 3 S+ 0 0 25 -58,-2.0 -57,-0.1 1,-0.3 -1,-0.0 0.644 121.7 61.0 -73.8 -17.1 3.9 26.7 -54.7 64 67 A D T 3 S- 0 0 64 -59,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.447 118.6-109.3 -79.8 -0.7 7.4 27.1 -56.1 65 68 A G S < S+ 0 0 2 -3,-1.5 2,-0.3 1,-0.3 53,-0.2 0.622 76.9 138.0 75.8 12.5 6.1 25.7 -59.4 66 69 A N + 0 0 66 52,-0.0 -4,-2.9 2,-0.0 -1,-0.3 -0.651 28.1 177.2 -89.9 152.2 8.2 22.5 -58.7 67 70 A Y E -C 61 0A 41 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.847 20.4-160.5-143.3 172.5 6.8 19.1 -59.4 68 71 A R E -C 60 0A 67 -8,-1.2 -8,-2.6 -2,-0.3 2,-0.5 -0.945 28.9-116.4-155.9 146.5 7.5 15.4 -59.3 69 72 A V E +C 59 0A 49 -2,-0.3 -10,-0.2 -10,-0.2 3,-0.1 -0.759 29.2 175.5 -85.9 128.1 5.8 12.5 -61.0 70 73 A V E + 0 0 31 -12,-2.7 -56,-0.3 -2,-0.5 2,-0.2 0.278 66.9 12.8-115.1 8.2 4.2 10.1 -58.6 71 74 A Y E S+C 58 0A 64 -13,-1.0 -13,-2.2 1,-0.1 -1,-0.3 -0.851 98.4 18.7-177.2 143.3 2.5 7.8 -61.1 72 75 A G S S- 0 0 39 -2,-0.2 -15,-0.2 -15,-0.2 -1,-0.1 -0.146 80.0 -69.8 86.8-179.5 2.5 6.9 -64.8 73 76 A D > - 0 0 84 -17,-0.2 3,-1.3 -19,-0.2 4,-0.3 -0.934 30.5-169.0-122.4 103.2 4.8 7.5 -67.7 74 77 A P G > S+ 0 0 16 0, 0.0 3,-0.6 0, 0.0 -1,-0.1 0.628 82.6 71.5 -72.5 -11.0 5.0 11.1 -68.9 75 78 A S G 3 S+ 0 0 86 1,-0.2 -2,-0.0 3,-0.0 48,-0.0 0.747 94.4 54.4 -70.6 -26.0 6.9 10.1 -72.1 76 79 A K G < S+ 0 0 119 -3,-1.3 2,-0.3 2,-0.0 -1,-0.2 0.548 76.6 119.6 -88.5 -8.0 3.7 8.6 -73.4 77 80 A L < + 0 0 4 -3,-0.6 2,-0.3 -4,-0.3 -48,-0.1 -0.420 41.0 133.4 -61.0 121.0 1.7 11.8 -73.0 78 81 A D + 0 0 119 -2,-0.3 2,-0.2 2,-0.2 -2,-0.0 -0.983 38.7 17.8-167.5 154.9 0.5 12.7 -76.5 79 82 A G S S+ 0 0 30 -2,-0.3 2,-0.6 -51,-0.1 -52,-0.1 -0.534 112.2 10.5 80.7-146.1 -2.5 13.9 -78.6 80 83 A K S S- 0 0 72 -2,-0.2 -51,-1.6 -54,-0.1 -52,-1.1 -0.549 80.4-163.5 -72.3 113.1 -5.5 15.4 -76.9 81 84 A L E -a 29 0A 2 -2,-0.6 49,-3.2 47,-0.4 50,-1.3 -0.809 12.2-164.2-108.3 146.3 -4.5 16.0 -73.2 82 85 A R E -ad 30 131A 34 -53,-1.4 -51,-2.7 -2,-0.4 2,-0.4 -0.885 5.6-156.1-119.1 149.9 -6.6 16.7 -70.1 83 86 A W E -ad 31 132A 1 48,-2.0 50,-3.3 -2,-0.3 2,-0.6 -1.000 3.2-165.1-123.6 126.0 -5.5 18.1 -66.8 84 87 A Q E -ad 32 133A 5 -53,-2.1 -51,-2.4 -2,-0.4 2,-0.5 -0.966 12.3-154.0-110.9 112.0 -7.6 17.3 -63.7 85 88 A L E -ad 33 134A 0 48,-2.4 50,-3.3 -2,-0.6 2,-0.5 -0.769 10.6-161.0 -89.6 124.5 -6.6 19.7 -60.9 86 89 A V E +ad 34 135A 4 -53,-2.5 -51,-2.5 -2,-0.5 -50,-0.4 -0.917 31.7 104.0-116.1 125.6 -7.2 18.2 -57.5 87 90 A G - 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