==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/ANTIBIOTIC/INHIBITOR 03-AUG-09 3IIQ . COMPND 2 MOLECULE: SIGNAL PEPTIDASE I; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR M.PAETZEL . 453 10 2 0 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21360.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 285 62.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 1.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 154 34.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 46 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 8 1.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.7 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 2 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 . 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 0 0 PARALLEL BRIDGES PER LADDER . 1 6 8 2 7 1 4 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 . 4 1 1 0 2 0 2 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 79 A F 0 0 193 0, 0.0 26,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-174.3 8.7 23.9 -3.7 2 80 A I + 0 0 104 24,-0.1 25,-3.0 25,-0.0 2,-0.3 0.648 360.0 56.8 -78.0 -22.0 7.5 24.8 -7.2 3 81 A Y E +A 26 0A 92 23,-0.2 23,-0.2 188,-0.0 21,-0.0 -0.830 58.8 177.9-105.8 149.5 7.0 21.3 -8.8 4 82 A E E -A 25 0A 33 21,-1.7 21,-1.9 -2,-0.3 2,-0.2 -0.929 20.7-137.1-148.5 125.9 4.7 18.6 -7.4 5 83 A P E +A 24 0A 39 0, 0.0 446,-2.1 0, 0.0 447,-0.5 -0.615 24.5 178.6 -78.8 146.4 4.0 15.1 -8.9 6 84 A F E -A 23 0A 1 17,-1.9 17,-2.4 -2,-0.2 2,-0.3 -0.935 20.6-129.4-135.7 162.7 0.4 13.7 -8.9 7 85 A Q E -Ab 22 453A 45 445,-2.5 447,-1.8 -2,-0.3 15,-0.2 -0.860 14.2-130.5-112.8 157.4 -1.2 10.6 -10.2 8 86 A I + 0 0 6 13,-2.5 12,-2.9 -2,-0.3 13,-0.3 -0.869 31.5 164.1-108.6 99.1 -4.3 10.2 -12.4 9 87 A P + 0 0 15 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.689 59.2 50.6 -86.0 -17.6 -6.8 7.7 -11.0 10 88 A S S S- 0 0 29 444,-0.5 3,-0.3 8,-0.1 10,-0.1 -0.621 74.7-122.3-123.0 174.3 -9.9 8.6 -13.1 11 89 A G S > S+ 0 0 5 -2,-0.2 3,-2.0 1,-0.2 163,-0.1 0.275 71.7 115.3 -96.2 11.0 -10.9 9.2 -16.7 12 90 A S T 3 S+ 0 0 8 443,-0.4 159,-2.2 1,-0.3 -1,-0.2 0.663 84.1 36.8 -58.2 -21.9 -12.2 12.8 -16.3 13 91 A M T >> S+ 0 0 3 -3,-0.3 4,-1.6 4,-0.3 3,-0.8 0.131 94.4 172.3-118.2 12.4 -9.5 14.2 -18.7 14 92 A M T <4 + 0 0 4 -3,-2.0 121,-0.6 1,-0.3 158,-0.1 -0.320 57.6 23.9 -52.1 144.9 -9.3 11.4 -21.2 15 93 A P T 34 S+ 0 0 2 0, 0.0 -1,-0.3 0, 0.0 3,-0.1 -0.979 126.0 50.2 -88.8 -5.7 -7.8 11.2 -23.9 16 94 A T T <4 S+ 0 0 20 -3,-0.8 2,-0.4 117,-0.3 -2,-0.2 0.910 125.6 21.3 -55.7 -46.0 -5.3 13.9 -22.7 17 95 A L S < S- 0 0 1 -4,-1.6 2,-0.3 -6,-0.1 -4,-0.3 -0.993 79.6-157.8-126.4 135.1 -4.6 12.1 -19.4 18 96 A L > - 0 0 7 -2,-0.4 3,-2.2 -3,-0.1 -10,-0.2 -0.793 34.5 -86.8-112.9 149.5 -5.3 8.4 -18.9 19 97 A I T 3 S+ 0 0 11 -2,-0.3 183,-0.7 1,-0.3 3,-0.1 -0.342 119.1 33.7 -44.0 125.3 -5.9 6.4 -15.7 20 98 A G T 3 S+ 0 0 3 -12,-2.9 180,-2.0 1,-0.4 -1,-0.3 0.318 87.4 130.0 102.3 -8.6 -2.3 5.4 -14.6 21 99 A D E < - C 0 199A 0 -3,-2.2 -13,-2.5 -13,-0.3 2,-0.4 -0.493 45.4-151.3 -74.0 149.2 -0.5 8.6 -15.8 22 100 A F E -AC 7 198A 37 176,-2.7 175,-2.1 -15,-0.2 176,-1.2 -0.998 20.7-168.3-122.2 128.1 1.8 10.4 -13.4 23 101 A I E -AC 6 196A 0 -17,-2.4 -17,-1.9 -2,-0.4 2,-0.4 -0.669 19.6-131.4-118.5 164.8 2.0 14.1 -14.0 24 102 A L E -AC 5 195A 52 171,-2.2 170,-2.3 -2,-0.2 171,-1.2 -0.953 20.6-159.3-116.4 133.5 4.2 17.1 -13.0 25 103 A V E -AC 4 193A 0 -21,-1.9 -21,-1.7 -2,-0.4 2,-0.6 -0.951 9.1-148.8-117.8 135.6 2.5 20.3 -11.8 26 104 A E E -AC 3 192A 70 166,-2.9 166,-2.4 -2,-0.4 -23,-0.2 -0.921 27.4-128.9-102.9 116.3 4.1 23.7 -11.8 27 105 A K E C 0 191A 88 -25,-3.0 164,-0.3 -2,-0.6 163,-0.1 -0.284 360.0 360.0 -69.6 146.1 2.7 25.7 -8.9 28 106 A F 0 0 107 162,-1.4 -1,-0.1 161,-0.1 0, 0.0 -0.475 360.0 360.0 -74.3 360.0 1.3 29.2 -9.7 29 ! 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 30 124 A H 0 0 161 0, 0.0 2,-0.1 0, 0.0 156,-0.0 0.000 360.0 360.0 360.0 144.2 -2.7 33.0 -13.1 31 125 A P - 0 0 9 0, 0.0 2,-0.3 0, 0.0 3,-0.0 -0.416 360.0-141.4 -68.9 146.0 -4.2 30.4 -15.5 32 126 A K > - 0 0 121 1,-0.1 3,-2.3 -2,-0.1 21,-0.2 -0.767 42.8 -82.8 -92.5 155.7 -4.6 31.1 -19.2 33 127 A R T 3 S+ 0 0 47 -2,-0.3 21,-0.2 1,-0.3 3,-0.1 -0.273 119.8 26.2 -59.7 134.3 -7.7 29.8 -20.9 34 128 A G T 3 S+ 0 0 0 19,-3.3 -1,-0.3 1,-0.3 20,-0.1 0.338 86.2 140.4 94.7 -15.0 -7.1 26.2 -21.8 35 129 A D < - 0 0 21 -3,-2.3 18,-2.8 18,-0.4 2,-0.6 -0.424 57.1-123.7 -60.4 141.9 -4.6 25.4 -19.1 36 130 A I E -D 52 0A 2 157,-0.4 157,-2.5 16,-0.2 2,-0.4 -0.811 40.6-167.7 -83.2 118.6 -4.8 22.1 -17.4 37 131 A V E -DE 51 192A 0 14,-2.6 14,-2.0 -2,-0.6 2,-0.4 -0.882 22.5-150.2-121.0 133.4 -5.1 23.1 -13.7 38 132 A V E +DE 50 191A 0 153,-3.1 152,-2.6 -2,-0.4 153,-1.5 -0.885 35.0 162.5 -95.6 134.7 -4.9 21.2 -10.4 39 133 A F E -DE 49 189A 0 10,-2.9 10,-3.7 -2,-0.4 2,-0.5 -0.988 46.2 -93.0-150.0 163.4 -7.0 22.8 -7.7 40 134 A K E -D 48 0A 73 148,-3.0 8,-0.2 -2,-0.3 6,-0.1 -0.679 50.8-114.4 -77.4 118.9 -8.7 22.1 -4.3 41 135 A Y > - 0 0 28 6,-3.1 3,-0.8 -2,-0.5 6,-0.3 -0.386 23.4-136.1 -54.6 117.8 -12.3 20.9 -5.0 42 136 A P T 3 S+ 0 0 42 0, 0.0 -1,-0.1 0, 0.0 142,-0.0 0.901 100.3 45.3 -52.6 -43.4 -14.5 23.7 -3.6 43 137 A E T 3 S+ 0 0 141 1,-0.3 -2,-0.1 2,-0.1 3,-0.0 0.686 132.8 19.6 -73.6 -21.1 -17.0 21.4 -1.9 44 138 A D X - 0 0 44 -3,-0.8 3,-3.0 3,-0.2 -3,-0.5 -0.636 67.5-177.2-146.8 80.1 -14.3 19.2 -0.4 45 139 A P T 3 S+ 0 0 75 0, 0.0 -2,-0.1 0, 0.0 -1,-0.0 0.493 78.9 77.2 -67.7 2.7 -10.9 21.1 -0.3 46 140 A K T 3 S+ 0 0 165 -5,-0.1 2,-0.4 -6,-0.1 -3,-0.0 0.672 89.2 74.1 -71.1 -18.0 -9.3 17.9 1.1 47 141 A L S < S- 0 0 46 -3,-3.0 -6,-3.1 -6,-0.3 2,-0.5 -0.826 74.0-147.2-101.7 130.9 -9.6 16.7 -2.6 48 142 A D E -D 40 0A 24 405,-0.4 407,-2.4 -2,-0.4 2,-0.3 -0.834 19.8-165.2 -85.3 131.3 -7.3 17.9 -5.5 49 143 A Y E -D 39 0A 29 -10,-3.7 -10,-2.9 -2,-0.5 2,-0.4 -0.870 9.6-151.4-112.6 154.0 -9.1 18.0 -8.8 50 144 A I E +D 38 0A 2 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.996 34.0 136.4-123.9 124.4 -7.6 18.3 -12.3 51 145 A K E -D 37 0A 2 -14,-2.0 -14,-2.6 -2,-0.4 2,-0.5 -0.895 53.4 -87.7-150.1 178.4 -9.6 19.9 -15.1 52 146 A R E -DF 36 168A 0 116,-2.7 116,-2.4 -2,-0.3 2,-1.3 -0.837 32.6-129.7-100.1 132.3 -9.2 22.4 -17.9 53 147 A A E + F 0 167A 0 -18,-2.8 -19,-3.3 -2,-0.5 -18,-0.4 -0.625 41.7 158.1 -78.2 93.5 -9.7 26.1 -17.3 54 148 A V E + 0 0 0 112,-1.5 2,-0.5 -2,-1.3 -1,-0.2 0.721 61.1 49.6 -90.2 -27.0 -12.2 27.1 -20.0 55 149 A G E - F 0 166A 0 111,-2.2 111,-2.7 -3,-0.2 -1,-0.2 -0.966 64.7-171.1-120.1 125.3 -13.6 30.1 -18.4 56 150 A L > - 0 0 36 -2,-0.5 3,-2.4 109,-0.2 104,-0.3 -0.565 52.0 -59.3 -92.9 167.9 -11.5 33.0 -16.9 57 151 A P T 3 S+ 0 0 50 0, 0.0 18,-0.3 0, 0.0 -1,-0.2 -0.191 127.4 18.4 -44.4 123.7 -13.0 35.9 -14.9 58 152 A G T 3 S+ 0 0 13 102,-2.6 18,-2.7 1,-0.3 2,-0.3 0.273 90.6 133.5 93.6 -9.2 -15.5 37.8 -17.0 59 153 A D < - 0 0 3 -3,-2.4 101,-2.9 16,-0.2 2,-0.8 -0.560 50.1-145.5 -74.4 134.7 -16.1 35.1 -19.5 60 154 A K E -HI 73 159B 62 13,-2.3 13,-1.9 -2,-0.3 2,-0.4 -0.918 24.1-163.8 -95.7 114.2 -19.6 34.3 -20.4 61 155 A V E -HI 72 158B 0 97,-2.7 97,-2.7 -2,-0.8 2,-0.4 -0.805 9.0-172.2-101.7 134.8 -19.5 30.5 -21.0 62 156 A T E -HI 71 157B 38 9,-2.5 9,-2.1 -2,-0.4 2,-0.5 -0.999 5.0-161.6-125.9 132.2 -22.3 28.7 -22.8 63 157 A Y E -H 70 0B 2 93,-2.2 7,-0.2 -2,-0.4 3,-0.1 -0.956 7.4-154.7-113.3 127.7 -22.6 25.0 -23.2 64 158 A D E >> -H 69 0B 73 5,-2.4 4,-3.1 -2,-0.5 5,-0.9 -0.846 4.6-167.7 -97.4 105.7 -24.7 23.3 -25.8 65 159 A P T 45S+ 0 0 20 0, 0.0 77,-0.4 0, 0.0 -1,-0.1 0.710 86.5 50.9 -64.4 -21.8 -25.6 19.8 -24.4 66 160 A V T 45S+ 0 0 107 75,-0.1 -2,-0.0 1,-0.1 -3,-0.0 0.927 123.8 25.6 -81.6 -54.4 -26.9 18.7 -27.8 67 161 A S T 45S- 0 0 43 2,-0.1 3,-0.1 0, 0.0 -1,-0.1 0.767 99.2-137.1 -77.9 -21.2 -23.9 19.7 -30.0 68 162 A K T <5 + 0 0 20 -4,-3.1 2,-0.4 1,-0.3 104,-0.1 0.908 57.0 137.9 61.5 45.4 -21.6 19.4 -26.9 69 163 A E E < -H 64 0B 68 -5,-0.9 -5,-2.4 19,-0.0 2,-0.3 -0.923 47.3-136.4-123.2 151.9 -19.8 22.5 -27.9 70 164 A L E -H 63 0B 2 -2,-0.4 2,-0.3 -7,-0.2 -7,-0.2 -0.767 11.5-166.0-105.7 156.2 -18.7 25.5 -25.9 71 165 A T E -H 62 0B 64 -9,-2.1 -9,-2.5 -2,-0.3 2,-0.4 -0.972 6.7-168.3-135.2 143.5 -19.0 29.2 -26.6 72 166 A I E -HJ 61 84B 0 12,-0.5 12,-3.2 -2,-0.3 -11,-0.2 -0.993 13.3-176.3-141.2 130.4 -17.1 31.9 -24.8 73 167 A Q E -H 60 0B 56 -13,-1.9 -13,-2.3 -2,-0.4 3,-0.3 -0.937 23.5-153.9-126.6 104.6 -17.6 35.7 -24.8 74 168 A P + 0 0 8 0, 0.0 7,-2.2 0, 0.0 -15,-0.2 -0.135 65.6 39.7 -75.3 174.5 -14.8 37.4 -22.8 75 169 A G S S+ 0 0 37 -18,-0.3 -16,-0.2 5,-0.2 -17,-0.1 0.844 77.1 161.6 50.2 45.0 -15.0 40.8 -21.0 76 170 A a 0 0 15 -18,-2.7 -1,-0.1 -3,-0.3 -17,-0.1 -0.316 360.0 360.0 -84.6 176.2 -18.6 40.5 -19.7 77 171 A S 0 0 138 -2,-0.1 -1,-0.1 84,-0.0 -18,-0.0 -0.673 360.0 360.0 70.6 360.0 -20.3 42.5 -16.9 78 ! 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 79 175 A A 0 0 128 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 35.8 -21.7 44.5 -23.1 80 176 A a - 0 0 42 1,-0.1 -5,-0.2 -7,-0.0 -4,-0.2 -0.193 360.0-107.4 -70.0 158.0 -19.4 41.5 -23.9 81 177 A E - 0 0 119 -7,-2.2 3,-0.1 1,-0.2 -1,-0.1 -0.373 58.3 -67.0 -69.0 164.0 -16.4 41.4 -26.3 82 178 A N - 0 0 152 1,-0.1 -1,-0.2 -9,-0.1 0, 0.0 -0.099 69.2 -79.7 -52.3 146.3 -16.8 39.4 -29.6 83 179 A A - 0 0 63 -10,-0.2 -10,-0.2 1,-0.1 -1,-0.1 -0.251 44.7-118.8 -49.5 129.5 -17.0 35.6 -29.3 84 180 A L B -J 72 0B 47 -12,-3.2 2,-0.6 -3,-0.1 -12,-0.5 -0.556 37.8-104.4 -67.5 135.3 -13.7 33.9 -28.8 85 181 A P + 0 0 37 0, 0.0 43,-2.0 0, 0.0 2,-0.6 -0.540 45.0 178.6 -64.8 113.3 -13.2 31.6 -31.7 86 182 A V E -K 127 0C 25 -2,-0.6 2,-0.3 41,-0.2 41,-0.2 -0.905 11.8-175.8-117.9 101.0 -14.0 28.1 -30.4 87 183 A T E -K 126 0C 37 39,-1.2 39,-3.0 -2,-0.6 2,-0.3 -0.779 11.6-156.4-115.4 149.3 -13.6 25.7 -33.2 88 184 A Y E -K 125 0C 27 -2,-0.3 37,-0.2 37,-0.2 2,-0.2 -0.878 12.2-136.0-119.3 142.4 -14.2 21.9 -33.5 89 185 A S - 0 0 14 35,-1.8 2,-0.1 -2,-0.3 3,-0.1 -0.508 51.7 -79.8 -81.3 167.4 -12.8 19.2 -35.8 90 186 A N - 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