==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 10-JAN-12 4D8I . COMPND 2 MOLECULE: STREPTOPAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PYOGENES; . AUTHOR G.E.GONZALEZ,D.W.WOLAN . 258 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11403.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 157 60.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 47 18.2 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 . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 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 . 15 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 50 19.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.9 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 1 0 0 0 0 0 1 0 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 5 1 1 4 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 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 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 1 146 A Q 0 0 60 0, 0.0 2,-0.1 0, 0.0 171,-0.0 0.000 360.0 360.0 360.0 124.1 16.7 15.3 5.5 2 147 A P - 0 0 74 0, 0.0 2,-0.6 0, 0.0 202,-0.6 -0.451 360.0-112.3 -71.9 152.6 18.3 14.5 8.8 3 148 A V E +A 203 0A 86 200,-0.2 2,-0.5 201,-0.1 200,-0.2 -0.719 39.2 176.9 -80.6 121.2 21.7 12.8 8.9 4 149 A V E -A 202 0A 22 198,-2.2 198,-2.3 -2,-0.6 2,-0.2 -0.982 25.0-133.2-127.7 120.6 21.4 9.3 10.3 5 150 A K - 0 0 164 -2,-0.5 5,-0.1 196,-0.2 198,-0.0 -0.547 50.6 -73.8 -73.5 140.4 24.5 7.0 10.5 6 151 A S > - 0 0 12 -2,-0.2 4,-2.0 1,-0.2 195,-0.2 0.026 43.9-158.1 -38.2 114.7 24.0 3.5 9.1 7 152 A L H > S+ 0 0 9 193,-2.7 4,-0.8 1,-0.2 6,-0.2 0.890 90.9 44.7 -69.3 -38.9 21.9 1.7 11.8 8 153 A L H >4>S+ 0 0 0 1,-0.2 5,-2.6 2,-0.2 3,-0.7 0.911 112.0 51.3 -75.5 -38.0 22.9 -1.8 10.7 9 154 A N H >45S+ 0 0 72 1,-0.2 3,-1.3 2,-0.2 -1,-0.2 0.880 104.5 59.1 -62.7 -35.7 26.6 -0.9 10.4 10 155 A S H 3<5S+ 0 0 86 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.768 111.3 41.1 -63.3 -26.6 26.5 0.6 13.9 11 156 A K T <<5S- 0 0 94 -4,-0.8 -1,-0.3 -3,-0.7 -2,-0.2 0.288 114.9-113.1-102.4 6.1 25.4 -2.8 15.2 12 157 A G T < 5 + 0 0 29 -3,-1.3 2,-0.6 -4,-0.3 -3,-0.2 0.667 59.0 160.4 75.5 18.3 27.8 -4.9 13.0 13 158 A I < + 0 0 2 -5,-2.6 2,-0.3 -6,-0.2 -1,-0.2 -0.663 3.8 147.5 -88.9 114.9 25.0 -6.4 11.0 14 159 A H B +i 103 0B 45 88,-2.3 90,-0.6 -2,-0.6 2,-0.2 -0.821 16.0 170.9-149.2 92.0 26.0 -7.9 7.6 15 160 A Y - 0 0 0 -2,-0.3 200,-1.9 88,-0.1 2,-0.2 -0.691 8.7-170.2-101.0 168.2 24.2 -10.9 6.3 16 161 A N - 0 0 57 -2,-0.2 198,-0.2 198,-0.2 197,-0.0 -0.676 32.1-111.4-139.1-170.6 24.3 -12.7 3.0 17 162 A Q S S+ 0 0 25 -2,-0.2 28,-2.2 196,-0.1 29,-0.1 0.497 91.0 58.0-108.9 -7.5 22.3 -15.4 1.1 18 163 A G S >> S+ 0 0 26 1,-0.3 3,-2.4 26,-0.2 4,-0.8 -0.015 90.3 7.3-102.6-151.3 24.9 -18.2 1.0 19 164 A N T 34 S+ 0 0 128 1,-0.3 -1,-0.3 2,-0.2 -2,-0.1 -0.402 121.8 16.3 -72.4 147.6 26.8 -20.1 3.7 20 165 A P T 34 S+ 0 0 14 0, 0.0 -1,-0.3 0, 0.0 3,-0.3 -0.793 126.6 55.9 -93.8 29.8 26.5 -20.0 6.7 21 166 A Y T <4 S+ 0 0 9 -3,-2.4 3,-0.3 1,-0.2 -2,-0.2 0.624 106.3 50.1 -89.3 -20.3 23.1 -18.4 6.3 22 167 A N >< + 0 0 20 -4,-0.8 3,-1.0 1,-0.2 -1,-0.2 0.059 67.7 117.1-108.9 23.9 21.5 -21.0 4.1 23 168 A L T 3 S+ 0 0 45 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.564 84.2 38.4 -73.2 -8.5 22.3 -24.2 6.1 24 169 A L T 3 S+ 0 0 87 -3,-0.3 -1,-0.2 93,-0.2 3,-0.1 0.307 87.5 108.7-123.5 5.7 18.6 -24.9 6.6 25 170 A T S < S- 0 0 4 -3,-1.0 20,-0.1 18,-0.2 96,-0.1 -0.332 86.6 -72.4 -71.5 164.2 17.0 -23.9 3.3 26 171 A P - 0 0 19 0, 0.0 17,-2.5 0, 0.0 2,-0.5 -0.316 48.0-118.6 -59.4 142.9 15.8 -26.8 1.1 27 172 A V B -J 42 0C 61 15,-0.2 15,-0.2 -3,-0.1 12,-0.1 -0.729 33.7-109.7 -83.4 123.3 18.5 -28.9 -0.7 28 173 A I - 0 0 3 13,-2.6 12,-2.5 -2,-0.5 52,-0.2 -0.264 34.5-174.2 -56.8 133.0 18.2 -28.6 -4.5 29 174 A E + 0 0 65 50,-2.6 2,-0.3 10,-0.2 51,-0.2 0.710 54.5 40.5-102.9 -28.1 17.0 -31.9 -5.9 30 175 A K - 0 0 88 49,-1.5 2,-0.5 8,-0.0 8,-0.3 -0.911 69.7-121.3-129.8 153.2 17.1 -31.6 -9.7 31 176 A V - 0 0 70 -2,-0.3 6,-0.1 6,-0.1 5,-0.1 -0.821 34.8-126.0 -87.2 128.5 19.3 -30.3 -12.5 32 177 A K > - 0 0 86 -2,-0.5 3,-2.7 4,-0.4 47,-0.1 -0.602 38.1 -98.1 -72.4 130.4 17.3 -27.8 -14.5 33 178 A P T 3 S+ 0 0 120 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.258 110.3 16.4 -55.6 127.7 17.6 -28.8 -18.3 34 179 A G T 3 S+ 0 0 95 1,-0.3 2,-0.2 -3,-0.0 -2,-0.0 0.266 110.9 97.6 93.9 -10.4 20.3 -26.8 -20.0 35 180 A E S < S- 0 0 56 -3,-2.7 -1,-0.3 1,-0.1 2,-0.1 -0.673 78.4-104.0-108.5 160.6 21.9 -25.7 -16.7 36 181 A Q - 0 0 131 -2,-0.2 -4,-0.4 1,-0.1 2,-0.2 -0.380 54.3 -85.4 -72.9 159.1 24.9 -27.0 -14.6 37 182 A S + 0 0 65 1,-0.1 -1,-0.1 -6,-0.1 -6,-0.1 -0.496 43.1 167.5 -72.6 137.4 24.0 -28.9 -11.5 38 183 A F > + 0 0 41 -8,-0.3 3,-1.9 -2,-0.2 -10,-0.3 0.092 36.5 142.2-119.2 13.2 23.3 -27.4 -8.1 39 184 A V T 3 + 0 0 66 1,-0.3 -10,-0.2 -10,-0.1 3,-0.1 -0.269 66.5 20.0 -60.6 131.6 22.0 -30.7 -6.9 40 185 A G T 3 S+ 0 0 56 -12,-2.5 2,-0.3 1,-0.3 -1,-0.3 0.387 100.1 110.5 89.2 -5.2 22.9 -31.4 -3.2 41 186 A Q S < S- 0 0 101 -3,-1.9 -13,-2.6 -13,-0.1 -1,-0.3 -0.767 75.6-107.2 -95.8 147.0 23.5 -27.7 -2.4 42 187 A H B -J 27 0C 62 -2,-0.3 -15,-0.2 -15,-0.2 3,-0.1 -0.489 39.2-110.3 -65.7 143.5 21.3 -25.6 -0.2 43 188 A A - 0 0 0 -17,-2.5 -18,-0.2 -2,-0.2 -19,-0.1 -0.271 41.2 -89.9 -65.3 155.9 19.1 -23.1 -2.0 44 189 A A - 0 0 12 88,-2.4 88,-0.3 1,-0.1 -26,-0.2 -0.313 32.5-123.0 -60.2 148.8 19.9 -19.4 -1.6 45 190 A T - 0 0 0 -28,-2.2 4,-0.2 -3,-0.1 -1,-0.1 0.805 49.9-114.8 -66.0 -25.2 18.1 -17.8 1.3 46 191 A G > - 0 0 0 213,-0.2 4,-2.3 -29,-0.1 3,-0.3 0.333 13.8-106.1 96.2 129.4 16.5 -15.2 -0.9 47 192 A C H > S+ 0 0 2 212,-1.5 4,-2.5 88,-0.6 5,-0.3 0.825 119.8 58.9 -57.5 -30.5 17.2 -11.4 -0.8 48 193 A V H > S+ 0 0 0 210,-0.4 4,-2.1 87,-0.3 -1,-0.2 0.929 109.2 43.7 -65.6 -38.2 13.7 -10.9 0.8 49 194 A A H > S+ 0 0 0 -3,-0.3 4,-2.9 -4,-0.2 -2,-0.2 0.900 113.6 50.4 -71.9 -41.8 14.6 -13.2 3.7 50 195 A T H X S+ 0 0 1 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.928 111.7 47.2 -63.8 -42.3 18.1 -11.7 4.1 51 196 A A H X S+ 0 0 1 -4,-2.5 4,-1.8 2,-0.2 -2,-0.2 0.949 115.5 46.2 -63.9 -48.2 16.8 -8.1 4.2 52 197 A T H X S+ 0 0 5 -4,-2.1 4,-2.4 -5,-0.3 -2,-0.2 0.927 111.1 51.4 -62.7 -43.1 14.1 -9.0 6.7 53 198 A A H X S+ 0 0 0 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.858 105.9 54.6 -63.1 -36.1 16.4 -11.0 8.9 54 199 A Q H X S+ 0 0 0 -4,-2.0 4,-1.6 2,-0.2 -1,-0.2 0.909 110.3 47.5 -63.5 -38.9 18.9 -8.2 9.1 55 200 A I H X S+ 0 0 3 -4,-1.8 4,-1.3 2,-0.2 -2,-0.2 0.903 110.7 51.3 -67.5 -44.1 16.1 -5.9 10.4 56 201 A M H X>S+ 0 0 0 -4,-2.4 5,-1.3 1,-0.2 4,-1.2 0.891 108.3 52.2 -60.3 -40.4 14.9 -8.5 12.9 57 202 A K H <5S+ 0 0 19 -4,-2.3 3,-0.3 2,-0.2 -1,-0.2 0.873 100.8 61.7 -62.2 -37.5 18.5 -8.8 14.2 58 203 A Y H <5S+ 0 0 18 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.888 116.0 32.8 -55.3 -37.7 18.6 -5.0 14.7 59 204 A H H <5S- 0 0 40 -4,-1.3 -1,-0.2 -3,-0.3 -2,-0.2 0.590 97.1-138.2 -90.6 -13.1 15.7 -5.4 17.1 60 205 A N T <5 + 0 0 66 -4,-1.2 -3,-0.2 -3,-0.3 37,-0.1 0.948 50.9 178.4 46.4 57.1 16.7 -8.8 18.5 61 206 A Y < + 0 0 52 -5,-1.3 -1,-0.2 1,-0.2 -2,-0.2 -0.995 29.0 28.3-152.1 141.9 13.0 -9.7 18.3 62 207 A P - 0 0 3 0, 0.0 33,-0.3 0, 0.0 -1,-0.2 0.460 44.3-172.2 -92.3 160.7 11.0 -11.9 18.8 63 208 A N S S+ 0 0 94 1,-0.2 32,-1.5 31,-0.1 2,-0.4 0.821 84.5 33.3 -73.1 -31.4 12.1 -14.2 21.5 64 209 A K B S-K 94 0D 118 30,-0.2 -1,-0.2 87,-0.1 30,-0.2 -0.996 84.0-128.5-127.7 130.5 9.2 -16.5 20.8 65 210 A G - 0 0 7 28,-2.0 86,-0.2 -2,-0.4 3,-0.1 -0.357 16.3-154.0 -67.8 156.3 7.6 -17.1 17.4 66 211 A L + 0 0 105 84,-3.0 2,-0.4 1,-0.3 85,-0.2 0.835 62.2 13.6-105.2 -40.5 3.8 -16.7 17.2 67 212 A K - 0 0 123 83,-1.0 -1,-0.3 23,-0.0 23,-0.2 -0.999 68.0-118.3-149.2 135.3 2.3 -18.8 14.5 68 213 A D - 0 0 53 -2,-0.4 2,-0.3 22,-0.2 21,-0.2 -0.203 26.9-150.2 -65.0 162.5 3.4 -21.7 12.1 69 214 A Y E +L 88 0E 42 19,-2.0 19,-2.7 2,-0.0 2,-0.3 -1.000 15.1 177.6-141.6 143.1 3.5 -21.3 8.4 70 215 A T E +L 87 0E 84 -2,-0.3 2,-0.3 17,-0.2 17,-0.2 -0.993 8.9 155.9-138.9 141.1 3.0 -23.7 5.4 71 216 A Y E -L 86 0E 19 15,-2.0 15,-2.9 -2,-0.3 2,-0.4 -0.977 33.3-119.5-156.7 174.3 3.0 -23.3 1.6 72 217 A T E -L 85 0E 79 -2,-0.3 13,-0.2 13,-0.2 3,-0.1 -0.949 30.3-116.3-121.0 132.6 3.5 -25.3 -1.6 73 218 A L - 0 0 7 11,-2.7 11,-0.3 -2,-0.4 2,-0.1 -0.304 40.5 -93.0 -62.5 146.9 6.2 -24.5 -4.2 74 219 A S > - 0 0 68 1,-0.1 3,-2.1 9,-0.1 -1,-0.1 -0.415 30.3-130.9 -53.4 135.5 5.1 -23.5 -7.7 75 220 A S T 3 S+ 0 0 99 1,-0.3 -1,-0.1 -2,-0.1 7,-0.1 0.604 105.2 67.8 -72.2 -6.6 5.0 -26.6 -9.9 76 221 A N T 3 + 0 0 139 2,-0.0 -1,-0.3 0, 0.0 -2,-0.1 0.515 69.5 111.7 -84.7 -7.2 7.1 -24.7 -12.4 77 222 A N X - 0 0 6 -3,-2.1 3,-0.9 1,-0.2 54,-0.0 -0.586 54.3-161.8 -71.1 116.1 10.1 -24.6 -10.1 78 223 A P T 3 S+ 0 0 42 0, 0.0 -1,-0.2 0, 0.0 54,-0.1 0.455 77.0 70.6 -81.9 -3.1 12.6 -26.9 -11.9 79 224 A Y T 3 S+ 0 0 25 52,-0.3 -50,-2.6 -50,-0.1 -49,-1.5 0.523 97.6 46.0 -91.8 -8.4 14.9 -27.5 -8.9 80 225 A F S < S- 0 0 0 -3,-0.9 2,-0.2 -51,-0.2 4,-0.1 -0.944 80.9-111.7-132.5 152.3 12.5 -29.7 -6.9 81 226 A N - 0 0 90 -2,-0.3 -2,-0.1 2,-0.1 -51,-0.0 -0.533 58.2 -77.7 -77.2 150.2 10.2 -32.6 -7.4 82 227 A H S S+ 0 0 66 -2,-0.2 2,-0.1 -7,-0.1 -8,-0.0 -0.890 102.5 29.7-119.9 148.6 6.5 -31.8 -7.1 83 228 A P S S+ 0 0 110 0, 0.0 2,-0.5 0, 0.0 -2,-0.1 0.506 73.4 175.3 -75.2 155.1 4.4 -31.4 -5.1 84 229 A K - 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