==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 06-DEC-07 2RN4 . COMPND 2 MOLECULE: PROTEINASE INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR S.ARUMUGAM,R.D.GRAY,A.N.LANE . 106 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6869.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 68 64.2 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 . 41 38.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 1.9 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 . 1 0.9 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 . 15 14.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 9 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 3 2.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.9 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 . 0 2 2 0 3 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 ANTIPARALLEL BRIDGES PER LADDER . 0 1 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 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 S 0 0 158 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -11.5 18.2 22.1 -4.6 2 2 A S + 0 0 120 2,-0.1 3,-0.1 3,-0.0 0, 0.0 0.356 360.0 139.7 -92.4 8.0 19.1 20.6 -1.2 3 3 A L - 0 0 135 1,-0.1 2,-0.8 2,-0.0 0, 0.0 -0.194 63.2-111.4 -50.4 139.6 15.6 19.2 -0.9 4 4 A I + 0 0 148 1,-0.2 -1,-0.1 2,-0.0 3,-0.1 -0.645 42.6 173.0 -78.9 112.5 15.7 15.7 0.7 5 5 A L + 0 0 97 -2,-0.8 2,-1.2 1,-0.2 -1,-0.2 0.931 64.0 59.7 -83.4 -79.2 14.6 13.3 -2.1 6 6 A L S S+ 0 0 143 1,-0.1 -1,-0.2 28,-0.1 3,-0.1 -0.239 71.5 149.0 -51.6 90.4 15.1 9.7 -0.7 7 7 A S + 0 0 74 -2,-1.2 -1,-0.1 1,-0.2 -2,-0.1 0.747 50.9 38.0 -93.4 -97.5 12.8 10.1 2.3 8 8 A A + 0 0 25 1,-0.2 -1,-0.2 2,-0.1 0, 0.0 -0.287 64.8 139.9 -55.3 134.1 11.0 7.0 3.4 9 9 A S > + 0 0 75 -3,-0.1 3,-2.6 3,-0.1 -1,-0.2 0.454 55.5 68.2-144.3 -47.2 13.3 4.0 3.1 10 10 A D T 3 S+ 0 0 159 1,-0.3 -2,-0.1 22,-0.0 22,-0.0 0.696 94.7 68.0 -57.0 -12.1 12.9 1.7 6.1 11 11 A L T 3 S+ 0 0 60 2,-0.1 -1,-0.3 21,-0.0 19,-0.2 0.778 76.6 104.4 -79.1 -24.2 9.5 1.0 4.6 12 12 A A < + 0 0 41 -3,-2.6 2,-0.3 17,-0.1 19,-0.1 -0.108 50.5 83.6 -51.7 155.7 11.1 -0.8 1.6 13 13 A G E S-A 30 0A 44 17,-0.7 17,-0.7 2,-0.0 2,-0.4 -0.969 81.8 -53.0 144.1-159.3 10.8 -4.6 1.8 14 14 A Q E +A 29 0A 109 -2,-0.3 90,-1.5 15,-0.2 2,-0.3 -0.897 51.5 172.2-116.7 146.5 8.3 -7.3 0.8 15 15 A W E -AB 28 103A 25 13,-2.1 13,-2.7 -2,-0.4 2,-0.3 -0.917 15.2-150.9-144.9 171.9 4.6 -7.3 2.0 16 16 A T E -AB 27 102A 23 86,-1.0 86,-1.3 -2,-0.3 2,-0.3 -0.958 12.2-131.1-143.2 162.1 1.4 -9.2 1.4 17 17 A L E -A 26 0A 16 9,-1.7 9,-1.1 -2,-0.3 2,-0.4 -0.878 13.2-162.0-116.0 149.1 -2.4 -8.5 1.5 18 18 A Q E -A 25 0A 121 82,-0.4 2,-0.7 -2,-0.3 82,-0.3 -0.949 1.3-163.6-134.3 115.9 -5.0 -10.6 3.3 19 19 A Q > - 0 0 12 5,-1.2 3,-0.9 -2,-0.4 5,-0.3 -0.849 14.5-151.4-100.0 113.4 -8.8 -10.3 2.5 20 20 A D T 3 S+ 0 0 93 78,-1.8 78,-0.1 -2,-0.7 80,-0.0 -0.190 80.8 31.5 -73.3 174.6 -11.0 -11.9 5.2 21 21 A E T 3 S+ 0 0 163 76,-0.1 -1,-0.2 1,-0.1 76,-0.1 0.595 120.7 64.5 55.1 2.4 -14.4 -13.3 4.3 22 22 A A S < S- 0 0 39 -3,-0.9 -3,-0.3 76,-0.1 2,-0.2 -0.552 86.1-137.3-156.2 84.5 -12.7 -14.0 1.0 23 23 A P + 0 0 138 0, 0.0 2,-0.2 0, 0.0 -3,-0.1 -0.182 58.3 117.5 -46.1 105.9 -9.8 -16.6 0.9 24 24 A A - 0 0 47 -5,-0.3 -5,-1.2 -2,-0.2 2,-0.3 -0.727 40.4-164.7-175.9 122.1 -7.3 -14.9 -1.4 25 25 A I E -A 18 0A 116 -2,-0.2 2,-0.3 -7,-0.2 -7,-0.2 -0.748 4.1-163.7-111.3 160.8 -3.7 -13.6 -0.8 26 26 A a E -A 17 0A 12 -9,-1.1 -9,-1.7 -2,-0.3 2,-0.3 -0.954 19.3-129.1-147.8 126.7 -1.6 -11.2 -3.0 27 27 A H E -A 16 0A 104 -2,-0.3 19,-1.1 -11,-0.2 2,-0.3 -0.568 31.2-170.2 -74.8 130.8 2.1 -10.5 -3.0 28 28 A L E -AC 15 45A 6 -13,-2.7 -13,-2.1 -2,-0.3 2,-0.5 -0.916 13.0-154.7-123.2 150.2 2.8 -6.8 -2.8 29 29 A E E -AC 14 44A 103 15,-1.4 2,-1.0 -2,-0.3 15,-0.8 -0.942 5.4-154.0-128.4 113.8 6.1 -4.9 -3.3 30 30 A L E -AC 13 43A 14 -17,-0.7 -17,-0.7 -2,-0.5 13,-0.2 -0.719 18.8-154.3 -87.2 103.8 6.6 -1.4 -1.7 31 31 A R E - 0 0 114 11,-1.1 -20,-0.0 -2,-1.0 10,-0.0 -0.365 12.2-146.6 -74.2 158.6 9.2 0.3 -3.9 32 32 A D E + 0 0 75 9,-0.1 -25,-0.1 2,-0.1 2,-0.1 0.207 59.5 119.1-109.5 14.5 11.3 3.1 -2.3 33 33 A S E - 0 0 37 9,-0.1 9,-0.6 1,-0.1 2,-0.3 -0.460 67.9-114.0 -77.7 153.2 11.6 5.2 -5.5 34 34 A E E - C 0 41A 114 7,-0.2 2,-0.4 -2,-0.1 7,-0.2 -0.639 28.1-167.8 -88.3 146.4 10.1 8.7 -5.5 35 35 A V E >> + C 0 40A 26 5,-2.3 5,-2.2 -2,-0.3 4,-0.6 -0.913 16.1 177.7-137.2 110.1 7.1 9.6 -7.6 36 36 A A T 45S+ 0 0 92 -2,-0.4 -1,-0.1 3,-0.2 5,-0.1 0.800 79.0 71.4 -81.5 -27.5 6.0 13.2 -8.2 37 37 A E T 45S+ 0 0 121 1,-0.2 -1,-0.2 3,-0.1 -2,-0.0 0.893 123.7 13.3 -55.4 -35.9 3.2 12.2 -10.6 38 38 A A T 45S- 0 0 4 -3,-0.1 -1,-0.2 2,-0.1 -2,-0.2 0.366 104.2-121.8-118.7 -0.5 1.4 10.8 -7.5 39 39 A S T <5S+ 0 0 77 -4,-0.6 -3,-0.2 1,-0.2 2,-0.2 0.944 85.2 70.9 60.0 45.4 3.6 12.5 -4.8 40 40 A G E + 0 0 2 -2,-1.4 3,-1.4 1,-0.2 4,-0.2 0.582 60.3 79.8 -93.8 -12.0 -1.5 -4.9 -8.1 48 48 A A G > S+ 0 0 39 1,-0.3 3,-3.3 -3,-0.2 -1,-0.2 0.931 79.5 64.9 -61.0 -45.5 -4.1 -6.4 -10.4 49 49 A a G 3 S+ 0 0 10 1,-0.3 3,-0.5 2,-0.1 -1,-0.3 0.619 92.8 67.0 -56.5 -5.5 -5.5 -8.7 -7.6 50 50 A L G X> + 0 0 3 -3,-1.4 4,-2.4 1,-0.2 3,-2.2 0.600 69.0 92.8 -91.0 -10.1 -6.6 -5.3 -6.0 51 51 A T T <4 S+ 0 0 86 -3,-3.3 -1,-0.2 1,-0.3 -2,-0.1 0.507 88.2 52.3 -61.9 4.1 -9.1 -4.6 -8.8 52 52 A R T 34 S+ 0 0 145 -3,-0.5 -1,-0.3 -4,-0.1 -2,-0.1 0.534 117.9 32.2-113.8 -14.0 -11.5 -6.4 -6.4 53 53 A W T <4 S+ 0 0 22 -3,-2.2 -2,-0.2 1,-0.1 -3,-0.1 0.420 123.4 44.4-119.2 -5.9 -10.7 -4.2 -3.4 54 54 A L S < S- 0 0 18 -4,-2.4 -1,-0.1 1,-0.1 25,-0.1 -0.955 76.4-127.0-136.4 156.0 -10.0 -0.9 -5.2 55 55 A P S S+ 0 0 114 0, 0.0 2,-0.3 0, 0.0 -4,-0.1 0.634 95.6 19.1 -78.9 -12.2 -11.6 0.9 -8.1 56 56 A S S S- 0 0 38 -6,-0.1 -3,-0.1 15,-0.0 -4,-0.1 -0.991 93.0 -91.2-152.3 157.5 -8.4 1.1 -10.1 57 57 A E - 0 0 83 -2,-0.3 2,-0.4 15,-0.1 -9,-0.1 -0.604 45.6-129.3 -73.9 115.8 -5.0 -0.7 -10.1 58 58 A P + 0 0 0 0, 0.0 14,-0.3 0, 0.0 -1,-0.1 -0.503 30.1 176.0 -69.5 119.6 -2.6 1.3 -7.8 59 59 A R S S+ 0 0 90 12,-0.5 -16,-1.7 -2,-0.4 2,-0.3 0.476 70.4 20.4 -99.7 -4.3 0.6 2.1 -9.5 60 60 A A E -DE 42 71A 1 11,-1.3 11,-2.9 -18,-0.3 2,-0.3 -0.980 62.9-156.0-155.0 166.5 1.9 4.2 -6.5 61 61 A W E -DE 41 70A 6 -20,-2.5 -20,-3.2 -2,-0.3 9,-0.3 -0.981 7.5-149.0-145.8 155.3 1.3 4.7 -2.8 62 62 A R E - E 0 69A 119 7,-2.6 7,-0.7 -2,-0.3 2,-0.2 -0.882 17.4-136.0-132.6 105.6 1.9 7.6 -0.3 63 63 A P E - E 0 68A 41 0, 0.0 5,-0.2 0, 0.0 -55,-0.1 -0.368 25.1-157.2 -58.9 122.6 2.7 6.9 3.4 64 64 A T E > - E 0 67A 47 3,-2.7 3,-1.8 -2,-0.2 2,-0.9 -0.691 31.0-105.1-101.9 157.6 0.7 9.3 5.6 65 65 A P T 3 S+ 0 0 138 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 0.147 121.0 31.1 -67.4 26.8 1.5 10.4 9.2 66 66 A A T 3 S- 0 0 80 -2,-0.9 17,-0.4 1,-0.6 2,-0.2 0.197 131.3 -21.7-168.8 22.5 -1.3 8.1 10.4 67 67 A G E < S-E 64 0A 8 -3,-1.8 -3,-2.7 15,-0.2 -1,-0.6 -0.850 76.4 -73.1 149.0 174.4 -1.5 5.2 7.9 68 68 A I E -EF 63 81A 20 13,-2.5 13,-3.3 -2,-0.2 2,-0.4 -0.781 37.6-157.0-102.6 146.9 -0.7 4.2 4.3 69 69 A A E -EF 62 80A 5 -7,-0.7 -7,-2.6 -2,-0.3 2,-0.5 -0.949 6.9-143.5-123.6 143.3 -2.5 5.5 1.2 70 70 A L E -EF 61 79A 27 9,-2.0 8,-4.1 -2,-0.4 9,-0.8 -0.890 18.8-170.0-107.1 131.4 -2.7 3.9 -2.3 71 71 A L E -E 60 0A 5 -11,-2.9 -11,-1.3 -2,-0.5 -12,-0.5 -0.685 25.1-139.8-113.9 170.0 -2.8 6.2 -5.4 72 72 A E - 0 0 65 4,-0.3 -15,-0.1 -14,-0.3 5,-0.1 0.098 62.2 -87.5-115.6 21.2 -3.5 5.4 -9.1 73 73 A R S S+ 0 0 136 -13,-0.1 -35,-0.1 -35,-0.1 -34,-0.1 0.849 120.1 74.2 78.3 33.1 -0.7 7.7 -10.5 74 74 A G S S- 0 0 44 -36,-0.1 -36,-0.1 2,-0.1 3,-0.1 0.355 111.6 -98.9-151.2 -8.1 -2.9 10.7 -10.6 75 75 A G S S+ 0 0 40 1,-0.2 2,-1.2 -37,-0.0 -37,-0.1 0.371 80.5 132.9 98.2 -4.9 -3.2 11.8 -6.9 76 76 A L - 0 0 104 1,-0.0 -4,-0.3 2,-0.0 -1,-0.2 -0.654 55.0-138.9 -82.5 100.2 -6.6 10.2 -6.4 77 77 A T - 0 0 88 -2,-1.2 -6,-0.2 1,-0.2 3,-0.1 -0.358 18.3-171.0 -59.0 128.5 -6.2 8.3 -3.2 78 78 A L - 0 0 25 -8,-4.1 2,-0.3 1,-0.3 -1,-0.2 0.857 65.7 -4.5 -91.6 -40.3 -7.9 4.9 -3.6 79 79 A M E -F 70 0A 38 -9,-0.8 -9,-2.0 -25,-0.1 2,-0.8 -0.983 56.2-139.7-155.7 142.5 -7.7 3.6 0.0 80 80 A L E -F 69 0A 95 -2,-0.3 2,-0.5 -11,-0.2 -11,-0.3 -0.846 19.1-157.3-105.7 102.6 -6.3 4.8 3.4 81 81 A L E -F 68 0A 7 -13,-3.3 -13,-2.5 -2,-0.8 2,-0.4 -0.650 12.7-145.7 -79.3 122.9 -4.8 1.9 5.3 82 82 A G E -G 90 0B 27 8,-1.2 8,-2.1 -2,-0.5 2,-0.5 -0.750 16.6-118.1 -92.7 133.8 -4.7 2.8 9.0 83 83 A R E +G 89 0B 145 -17,-0.4 6,-0.3 -2,-0.4 3,-0.2 -0.525 34.2 174.4 -69.0 117.9 -1.7 1.4 11.1 84 84 A Q E S- 0 0 120 4,-2.6 2,-0.3 -2,-0.5 5,-0.2 0.747 73.4 -6.0 -95.4 -27.7 -3.3 -0.8 13.7 85 85 A G E > S-G 88 0B 14 3,-2.0 3,-1.8 0, 0.0 -1,-0.3 -0.827 97.3 -76.2-168.4 124.2 0.1 -2.0 15.1 86 86 A E T 3 S+ 0 0 163 1,-0.3 3,-0.1 -2,-0.3 -3,-0.0 0.157 129.6 11.5 -23.9 96.1 3.7 -1.4 13.9 87 87 A G T 3 S+ 0 0 8 1,-0.1 -1,-0.3 15,-0.0 2,-0.3 0.624 116.0 88.5 99.6 17.3 3.6 -3.8 10.9 88 88 A D E < +G 85 0B 42 -3,-1.8 -4,-2.6 14,-0.1 -3,-2.0 -0.782 48.6 171.0-149.1 99.9 -0.1 -4.4 11.0 89 89 A Y E +GH 83 101B 37 12,-1.3 12,-1.4 -2,-0.3 2,-0.3 -0.888 5.8 179.1-111.6 141.3 -2.5 -2.1 9.0 90 90 A R E -GH 82 100B 105 -8,-2.1 -8,-1.2 -2,-0.4 2,-0.3 -0.982 7.2-170.8-140.2 152.2 -6.2 -2.8 8.5 91 91 A V E - H 0 99B 22 8,-0.8 8,-1.0 -2,-0.3 2,-0.5 -1.000 21.4-128.2-144.1 144.3 -9.0 -0.9 6.8 92 92 A Q E + H 0 98B 183 -2,-0.3 2,-0.3 6,-0.1 6,-0.1 -0.799 32.8 174.1 -95.2 128.5 -12.8 -1.4 6.7 93 93 A K E >> - H 0 97B 40 4,-0.7 3,-1.2 -2,-0.5 4,-0.9 -0.951 34.9 -99.1-132.0 152.9 -14.4 -1.6 3.2 94 94 A G G >4 S+ 0 0 60 -2,-0.3 2,-1.0 1,-0.2 3,-1.0 0.170 103.0 55.9 -54.2-173.1 -17.9 -2.3 2.0 95 95 A D G 34 S- 0 0 163 1,-0.2 -1,-0.2 0, 0.0 0, 0.0 0.075 121.3 -91.8 73.1 -33.5 -18.7 -5.9 0.8 96 96 A G G <4 S+ 0 0 45 -3,-1.2 2,-0.4 -2,-1.0 -1,-0.2 0.869 81.3 140.4 94.0 44.7 -17.5 -7.1 4.2 97 97 A G E << -H 93 0B 4 -3,-1.0 -4,-0.7 -4,-0.9 2,-0.6 -0.974 38.4-152.8-123.8 130.0 -13.8 -7.7 3.4 98 98 A Q E -H 92 0B 64 -2,-0.4 -78,-1.8 -6,-0.1 2,-0.3 -0.874 9.8-154.4-104.1 120.2 -10.9 -6.8 5.7 99 99 A L E -H 91 0B 6 -8,-1.0 -8,-0.8 -2,-0.6 2,-0.4 -0.654 9.5-170.0 -90.3 147.1 -7.5 -6.1 4.1 100 100 A V E -H 90 0B 22 -82,-0.3 2,-0.7 -2,-0.3 -82,-0.4 -0.911 7.4-163.7-141.3 113.3 -4.4 -6.7 6.1 101 101 A L E +H 89 0B 11 -12,-1.4 -12,-1.3 -2,-0.4 2,-0.4 -0.842 22.2 160.5 -98.5 117.4 -0.9 -5.5 5.0 102 102 A R E -B 16 0A 102 -86,-1.3 -86,-1.0 -2,-0.7 3,-0.2 -0.997 49.8 -94.1-138.4 134.6 2.0 -7.2 6.9 103 103 A R E -B 15 0A 133 -2,-0.4 2,-0.8 -16,-0.2 -88,-0.3 -0.148 55.6 -97.0 -44.4 128.0 5.6 -7.6 6.0 104 104 A A - 0 0 24 -90,-1.5 -1,-0.2 1,-0.2 -90,-0.1 -0.269 48.2-179.5 -52.0 97.8 6.0 -11.0 4.2 105 105 A T 0 0 89 -2,-0.8 -1,-0.2 1,-0.2 -2,-0.1 0.933 360.0 360.0 -69.7 -43.5 7.2 -12.9 7.2 106 106 A P 0 0 166 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 -0.749 360.0 360.0 -87.6 360.0 7.5 -16.2 5.3