==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 04-MAY-01 1IKQ . COMPND 2 MOLECULE: EXOTOXIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR D.B.MCKAY,J.E.WEDEKIND,C.B.TRAME . 599 2 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26322.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 379 63.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 19 3.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 118 19.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 29 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 71 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 114 19.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 1.5 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 6 3 1 1 0 3 1 1 0 2 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 1 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 PARALLEL BRIDGES PER LADDER . 2 0 2 3 5 4 0 2 0 1 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 1 1 0 1 0 0 0 0 1 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 2 A E 0 0 199 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -65.5 -4.2 30.1 38.0 2 3 A E + 0 0 95 21,-0.1 22,-1.9 2,-0.0 2,-0.1 0.789 360.0 76.4 -81.8 -29.6 -2.2 30.8 34.9 3 4 A A B +a 24 0A 65 20,-0.2 2,-0.3 22,-0.0 22,-0.2 -0.359 56.7 171.9 -80.5 160.5 0.1 33.1 36.7 4 5 A F - 0 0 15 20,-1.7 2,-0.7 -2,-0.1 22,-0.3 -0.938 37.5-108.9-156.5 167.4 2.9 32.0 39.1 5 6 A D >>> - 0 0 69 -2,-0.3 4,-3.0 1,-0.2 3,-1.2 -0.836 27.7-170.8-112.1 94.8 5.7 33.8 41.0 6 7 A L H 3>5S+ 0 0 0 -2,-0.7 4,-1.8 1,-0.3 163,-0.2 0.869 83.0 44.2 -47.8 -54.2 9.0 32.8 39.4 7 8 A W H 345S+ 0 0 23 2,-0.2 217,-0.4 3,-0.2 -1,-0.3 0.562 121.5 39.6 -76.4 -7.5 11.4 34.2 41.9 8 9 A N H <45S+ 0 0 125 -3,-1.2 4,-0.3 3,-0.1 3,-0.3 0.825 124.4 32.4-101.6 -54.1 9.4 33.0 44.9 9 10 A E H X5S+ 0 0 88 -4,-3.0 4,-0.6 1,-0.2 -3,-0.2 0.798 128.3 36.5 -74.8 -32.6 8.3 29.5 43.8 10 11 A a T < + 0 0 9 144,-2.7 3,-1.5 -2,-0.5 136,-0.4 0.330 51.5 99.5-111.3 1.9 1.6 23.2 31.6 19 20 A K T 3 S+ 0 0 102 143,-0.7 -1,-0.1 1,-0.3 3,-0.1 0.749 83.9 48.5 -62.8 -25.7 -1.3 20.9 30.8 20 21 A D T 3 S- 0 0 136 1,-0.3 -1,-0.3 -3,-0.1 2,-0.2 0.229 120.8 -87.0-100.8 12.8 -3.8 23.8 30.9 21 22 A G S < S- 0 0 33 -3,-1.5 -1,-0.3 2,-0.0 131,-0.0 -0.610 75.8 -4.2 116.0-176.9 -1.9 26.3 28.7 22 23 A V - 0 0 51 -2,-0.2 2,-0.4 -3,-0.1 131,-0.2 -0.154 54.9-151.2 -55.7 139.4 0.7 29.0 29.0 23 24 A R E - B 0 152A 38 129,-2.7 129,-2.7 -7,-0.0 2,-0.3 -0.900 16.4-169.8-111.3 144.3 2.0 29.9 32.5 24 25 A S E -aB 3 151A 29 -22,-1.9 -20,-1.7 -2,-0.4 2,-0.3 -0.976 14.4-174.0-139.1 150.9 3.2 33.4 33.2 25 26 A S E - B 0 150A 3 125,-2.1 125,-3.2 -2,-0.3 2,-0.3 -0.988 25.3-127.1-143.7 131.8 5.1 35.3 35.9 26 27 A R E - B 0 149A 169 -2,-0.3 2,-0.7 -22,-0.3 123,-0.2 -0.606 17.2-152.2 -79.5 137.5 5.8 39.0 36.1 27 28 A M E + B 0 148A 3 121,-3.5 121,-1.8 -2,-0.3 2,-0.5 -0.922 21.1 178.4-112.6 104.1 9.5 39.9 36.7 28 29 A S E - B 0 147A 73 -2,-0.7 2,-0.3 119,-0.2 119,-0.2 -0.924 8.9-176.2-114.9 132.2 9.7 43.2 38.5 29 30 A V - 0 0 15 117,-2.4 5,-0.1 -2,-0.5 -2,-0.0 -0.932 45.0 -84.8-122.8 145.7 12.9 44.9 39.6 30 31 A D >> - 0 0 100 -2,-0.3 3,-2.6 1,-0.2 4,-0.7 -0.269 35.8-136.6 -50.6 120.5 13.2 48.2 41.6 31 32 A P H 3> S+ 0 0 75 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.704 99.9 72.7 -54.1 -21.6 13.0 51.0 39.0 32 33 A A H 34 S+ 0 0 65 1,-0.2 -2,-0.1 2,-0.2 114,-0.0 0.749 93.6 55.8 -66.3 -23.0 15.8 52.7 40.8 33 34 A I H X4 S+ 0 0 18 -3,-2.6 3,-1.5 1,-0.2 -1,-0.2 0.928 106.1 45.8 -75.3 -47.8 18.1 50.1 39.4 34 35 A A H 3< S+ 0 0 9 -4,-0.7 71,-0.6 1,-0.3 -2,-0.2 0.752 115.2 51.4 -66.7 -22.8 17.3 50.6 35.7 35 36 A D T 3< S+ 0 0 95 -4,-1.3 -1,-0.3 69,-0.1 -2,-0.2 0.018 81.6 143.6-103.2 26.9 17.7 54.4 36.4 36 37 A T < - 0 0 29 -3,-1.5 69,-0.1 1,-0.1 70,-0.1 -0.263 51.3-138.0 -65.3 154.5 21.1 54.1 38.1 37 38 A N S S+ 0 0 78 68,-0.1 69,-0.2 2,-0.1 -1,-0.1 0.561 87.6 45.9 -89.7 -12.0 23.6 56.9 37.5 38 39 A G S S- 0 0 31 67,-0.1 68,-0.6 68,-0.1 2,-0.3 0.171 98.5 -83.1-102.5-137.7 26.6 54.5 37.0 39 40 A Q E +H 105 0B 11 137,-0.2 137,-2.3 66,-0.2 2,-0.3 -0.989 48.9 148.6-137.7 147.8 26.8 51.3 35.0 40 41 A G E -HI 104 175B 0 64,-2.2 64,-2.5 -2,-0.3 2,-0.4 -0.960 34.3-123.5-162.8 177.9 25.8 47.8 35.7 41 42 A V E -HI 103 174B 0 133,-2.1 133,-2.5 -2,-0.3 2,-0.5 -0.992 13.7-147.6-138.1 127.0 24.5 44.5 34.4 42 43 A L E -HI 102 173B 0 60,-3.2 60,-2.5 -2,-0.4 2,-0.7 -0.846 16.2-157.9 -92.1 127.8 21.4 42.6 35.5 43 44 A H E -HI 101 172B 2 129,-2.9 129,-2.1 -2,-0.5 2,-0.4 -0.920 8.0-170.7-113.1 108.0 22.0 38.9 35.2 44 45 A Y E +HI 100 171B 2 56,-2.9 56,-2.2 -2,-0.7 2,-0.3 -0.813 17.4 158.6 -96.1 134.9 18.8 36.8 35.0 45 46 A S E +HI 99 170B 6 125,-2.4 125,-2.4 -2,-0.4 2,-0.3 -0.983 16.5 169.7-153.8 161.1 19.2 33.1 35.2 46 47 A M E -H 98 0B 2 52,-1.3 52,-2.8 -2,-0.3 2,-0.5 -0.935 31.1-121.3-166.5 152.1 17.3 29.9 36.0 47 48 A V E -HI 97 167B 2 120,-3.0 120,-2.6 -2,-0.3 2,-0.6 -0.917 22.3-156.2-104.7 125.7 17.9 26.2 35.7 48 49 A L E +HI 96 166B 0 48,-3.2 48,-2.1 -2,-0.5 118,-0.2 -0.899 24.7 158.2-104.3 121.9 15.4 24.3 33.5 49 50 A E > + 0 0 53 116,-2.9 3,-2.3 -2,-0.6 4,-0.1 0.264 48.5 24.4-113.1-126.1 15.2 20.6 34.3 50 51 A G T 3 S+ 0 0 48 1,-0.3 115,-2.5 2,-0.1 -1,-0.3 -0.185 127.6 21.3 -47.9 125.8 12.4 18.0 33.7 51 52 A G T > S+ 0 0 13 113,-0.2 3,-1.2 -3,-0.1 -1,-0.3 0.360 83.8 121.5 96.5 -0.8 10.3 19.1 30.8 52 53 A N T < + 0 0 10 -3,-2.3 17,-0.3 1,-0.3 3,-0.3 0.487 64.4 66.9 -73.7 -1.3 13.0 21.4 29.3 53 54 A D T 3 S+ 0 0 82 1,-0.2 -1,-0.3 15,-0.2 17,-0.1 0.189 101.6 42.1-104.8 14.9 12.9 19.4 26.1 54 55 A A S < S+ 0 0 11 -3,-1.2 101,-2.0 15,-0.1 2,-0.3 -0.410 91.9 122.1-155.0 66.7 9.4 20.4 24.9 55 56 A L E -CD 67 154A 1 12,-2.6 12,-2.9 -3,-0.3 2,-0.4 -0.963 44.7-165.8-143.3 147.1 9.1 24.0 25.6 56 57 A K E +CD 66 153A 51 97,-2.3 97,-2.0 -2,-0.3 2,-0.3 -0.964 26.1 178.2-128.9 113.6 8.5 27.5 24.2 57 58 A L E +CD 65 152A 4 8,-2.4 8,-2.9 -2,-0.4 2,-0.3 -0.787 2.2 178.7-113.3 156.8 9.5 30.3 26.6 58 59 A A E -CD 64 151A 16 93,-2.1 93,-3.2 -2,-0.3 2,-0.6 -0.991 31.0-143.6-157.9 151.1 9.4 34.0 26.1 59 60 A I E >> S-CD 63 150A 3 4,-2.6 4,-1.5 -2,-0.3 3,-1.2 -0.971 83.0 -54.6-113.3 106.2 10.1 37.3 27.9 60 61 A D T 34 S- 0 0 28 89,-2.5 91,-0.1 -2,-0.6 3,-0.1 -0.303 98.0 -57.3 52.2-142.8 7.2 39.5 26.6 61 62 A N T 34 S+ 0 0 154 -3,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.290 127.4 90.8-104.5 6.7 7.6 39.2 22.8 62 63 A A T <4 S+ 0 0 5 -3,-1.2 15,-2.3 1,-0.2 2,-0.4 0.805 95.5 17.9 -72.6 -32.6 11.2 40.5 23.2 63 64 A L E < -CE 59 76A 2 -4,-1.5 -4,-2.6 13,-0.2 2,-0.4 -0.992 67.0-175.8-144.2 131.7 12.9 37.2 23.6 64 65 A S E -CE 58 75A 35 11,-2.8 11,-1.9 -2,-0.4 2,-0.4 -0.997 3.7-167.9-133.1 135.4 11.6 33.7 22.7 65 66 A I E -CE 57 74A 2 -8,-2.9 -8,-2.4 -2,-0.4 2,-0.5 -0.954 2.6-167.6-122.9 139.7 13.3 30.3 23.2 66 67 A T E -CE 56 73A 16 7,-2.2 7,-2.9 -2,-0.4 2,-0.5 -0.991 7.9-176.1-128.3 121.6 12.2 27.0 21.7 67 68 A S E +CE 55 72A 1 -12,-2.9 -12,-2.6 -2,-0.5 5,-0.2 -0.975 16.2 163.3-123.4 121.8 13.7 23.9 23.2 68 69 A D - 0 0 61 3,-1.5 -15,-0.2 -2,-0.5 4,-0.1 0.311 65.5 -95.4-118.6 8.0 12.9 20.5 21.7 69 70 A G S S+ 0 0 24 2,-0.6 3,-0.1 -17,-0.3 -15,-0.1 0.073 119.7 57.9 100.2 -23.2 15.7 18.4 23.2 70 71 A L S S+ 0 0 123 1,-0.3 20,-2.4 -17,-0.1 2,-0.3 0.780 114.6 8.1-106.1 -41.5 18.0 18.7 20.2 71 72 A T E - F 0 89A 27 18,-0.2 -3,-1.5 -18,-0.1 -2,-0.6 -0.870 56.4-138.3-136.1 168.6 18.4 22.5 19.9 72 73 A I E -EF 67 88A 0 16,-2.4 16,-2.9 -2,-0.3 2,-0.4 -0.965 25.8-160.1-129.2 110.0 17.6 25.7 21.7 73 74 A R E -EF 66 87A 98 -7,-2.9 -7,-2.2 -2,-0.5 2,-0.4 -0.797 6.7-168.4 -96.3 135.2 16.4 28.3 19.3 74 75 A L E +EF 65 86A 3 12,-2.2 12,-2.9 -2,-0.4 2,-0.3 -0.955 14.5 155.2-124.0 139.0 16.5 31.9 20.4 75 76 A E E +EF 64 85A 67 -11,-1.9 -11,-2.8 -2,-0.4 2,-0.3 -0.991 15.0 93.2-157.4 158.7 14.9 34.9 18.7 76 77 A G E +EF 63 84A 5 8,-1.9 8,-2.3 -2,-0.3 -13,-0.2 -0.999 16.9 155.2 159.1-153.9 13.7 38.4 19.4 77 78 A G - 0 0 17 -15,-2.3 59,-0.2 -2,-0.3 34,-0.1 -0.365 55.4 -87.8 113.3 166.4 14.6 42.0 19.4 78 79 A V S S+ 0 0 51 57,-1.7 58,-0.1 -2,-0.1 -1,-0.1 0.805 94.1 92.1 -80.7 -32.4 12.7 45.3 19.2 79 80 A E - 0 0 75 56,-0.4 5,-0.1 -3,-0.1 -3,-0.0 -0.376 70.0-133.7 -72.9 138.5 12.7 45.6 15.4 80 81 A P S S+ 0 0 99 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.065 70.4 42.8 -73.9-168.2 9.8 44.2 13.3 81 82 A N S S+ 0 0 158 2,-0.0 0, 0.0 164,-0.0 0, 0.0 -0.359 117.8 12.3 62.8-144.6 10.0 42.1 10.2 82 83 A K S S- 0 0 55 163,-0.1 3,-0.1 1,-0.1 -3,-0.1 -0.435 85.1-143.4 -63.8 123.2 12.6 39.3 10.4 83 84 A P - 0 0 20 0, 0.0 2,-0.4 0, 0.0 -6,-0.2 -0.201 27.7 -85.2 -80.3 176.3 13.8 39.1 14.0 84 85 A V E -F 76 0A 14 -8,-2.3 -8,-1.9 -5,-0.1 2,-0.4 -0.680 58.3-170.6 -78.0 132.0 17.3 38.3 15.3 85 86 A R E +F 75 0A 122 -2,-0.4 2,-0.3 -10,-0.2 -10,-0.2 -0.985 18.2 166.9-135.2 143.1 17.6 34.5 15.3 86 87 A Y E -F 74 0A 13 -12,-2.9 -12,-2.2 -2,-0.4 2,-0.4 -0.945 16.6-153.8-143.3 163.1 20.0 31.9 16.6 87 88 A S E -F 73 0A 57 -2,-0.3 2,-0.5 -14,-0.2 -14,-0.2 -0.965 5.2-161.0-144.0 123.2 20.1 28.2 17.2 88 89 A Y E -F 72 0A 11 -16,-2.9 -16,-2.4 -2,-0.4 2,-0.6 -0.913 15.5-139.5-106.3 128.0 22.2 26.3 19.7 89 90 A T E -F 71 0A 61 -2,-0.5 -18,-0.2 -18,-0.2 289,-0.1 -0.773 25.3-119.2 -88.6 122.7 22.8 22.6 19.2 90 91 A R - 0 0 26 -20,-2.4 3,-0.1 -2,-0.6 -1,-0.0 -0.356 23.9-171.5 -61.5 136.9 22.6 20.7 22.5 91 92 A Q S S+ 0 0 83 1,-0.0 2,-0.3 -2,-0.0 -1,-0.2 0.341 72.4 27.8-108.3 -0.6 25.8 18.9 23.3 92 93 A A S S- 0 0 27 -22,-0.1 2,-0.3 2,-0.1 28,-0.1 -0.955 72.7-123.2-152.2 168.0 24.2 17.1 26.2 93 94 A R S S+ 0 0 215 -2,-0.3 2,-0.3 -3,-0.1 -23,-0.0 -0.761 71.2 43.9-109.8 159.5 20.9 15.8 27.5 94 95 A G S S+ 0 0 38 -2,-0.3 26,-0.1 -45,-0.1 2,-0.1 -0.761 94.2 0.8 112.4-157.0 19.6 16.9 30.9 95 96 A S - 0 0 25 -2,-0.3 24,-2.4 24,-0.2 2,-0.3 -0.355 56.0-171.8 -75.5 150.7 19.2 20.2 32.7 96 97 A W E -HJ 48 118B 0 -48,-2.1 -48,-3.2 22,-0.2 2,-0.5 -0.993 20.0-125.8-144.0 151.6 20.4 23.5 31.2 97 98 A S E -HJ 47 117B 3 20,-3.0 20,-1.8 -2,-0.3 2,-0.5 -0.849 15.9-150.0-100.8 128.3 20.7 27.0 32.6 98 99 A L E +HJ 46 116B 0 -52,-2.8 -52,-1.3 -2,-0.5 2,-0.4 -0.858 22.5 178.1 -96.4 128.9 19.0 30.0 30.8 99 100 A N E +HJ 45 115B 5 16,-1.7 16,-2.2 -2,-0.5 2,-0.4 -0.994 12.0 173.2-135.7 137.2 20.9 33.3 31.2 100 101 A W E -HJ 44 114B 5 -56,-2.2 -56,-2.9 -2,-0.4 2,-0.5 -0.996 17.2-148.5-142.9 142.9 20.3 36.8 29.9 101 102 A L E -HJ 43 113B 0 12,-2.8 12,-1.5 -2,-0.4 -58,-0.2 -0.942 7.5-169.3-113.2 128.2 22.1 40.0 30.6 102 103 A V E -H 42 0B 0 -60,-2.5 -60,-3.2 -2,-0.5 2,-0.2 -0.970 18.0-142.3-116.9 117.5 20.4 43.4 30.6 103 104 A P E -H 41 0B 1 0, 0.0 2,-0.3 0, 0.0 -62,-0.2 -0.496 16.1-165.0 -79.4 149.1 22.8 46.3 30.8 104 105 A I E +H 40 0B 3 -64,-2.5 -64,-2.2 -2,-0.2 2,-0.2 -0.948 36.5 79.6-131.7 154.1 21.8 49.4 32.8 105 106 A G E > S-H 39 0B 1 -71,-0.6 3,-0.6 -2,-0.3 -66,-0.2 -0.642 81.6 -82.2 134.2 169.3 23.3 52.9 32.9 106 107 A H T 3 S+ 0 0 127 -68,-0.6 -1,-0.1 1,-0.2 -67,-0.1 0.734 124.9 35.6 -80.5 -23.0 23.1 56.1 30.8 107 108 A E T 3 S+ 0 0 121 -69,-0.2 -1,-0.2 -3,-0.1 74,-0.1 -0.079 90.4 142.8-120.1 33.7 25.6 55.2 28.1 108 109 A K < - 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