==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 12-SEP-12 4H2E . COMPND 2 MOLECULE: HUMAN MMP-9 CATALYTIC DOMAIN WILD-TYPE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR E.A.STURA,L.VERA,E.CASSAR-LAJEUNESSE,E.NUTI,M.P.CATALANI,V.D . 328 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15926.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 174 53.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 10.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 3.7 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 21 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 67 20.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 2 0 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 2 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 PARALLEL BRIDGES PER LADDER . 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 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 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 1 106 A G 0 0 60 0, 0.0 132,-3.9 0, 0.0 133,-0.8 0.000 360.0 360.0 360.0-119.3 -5.6 -7.0 14.5 2 107 A F - 0 0 64 130,-0.3 2,-0.3 131,-0.2 130,-0.2 -0.623 360.0-150.3-109.9 165.9 -5.4 -3.2 14.1 3 108 A Q - 0 0 39 127,-0.4 127,-1.9 128,-0.3 2,-0.3 -0.958 4.6-163.3-135.6 154.6 -7.3 -0.2 15.4 4 109 A T B -A 129 0A 32 -2,-0.3 125,-0.1 125,-0.2 2,-0.1 -0.777 34.7 -89.0-124.4 171.7 -8.3 3.3 14.3 5 110 A F > - 0 0 40 123,-0.7 3,-2.5 -2,-0.3 2,-0.1 -0.422 52.5 -80.2 -84.2 157.7 -9.5 6.3 16.3 6 111 A E T 3 S+ 0 0 168 1,-0.3 3,-0.2 2,-0.1 -1,-0.1 -0.362 122.0 17.4 -55.2 123.8 -13.2 7.2 17.1 7 112 A G T 3 S- 0 0 75 1,-0.2 -1,-0.3 -2,-0.1 -2,-0.1 0.490 119.0 -92.7 87.3 5.1 -14.6 8.8 14.0 8 113 A D < - 0 0 72 -3,-2.5 -1,-0.2 1,-0.1 -2,-0.1 0.940 52.3-146.1 55.3 59.5 -11.8 7.5 11.8 9 114 A L + 0 0 68 -3,-0.2 2,-0.3 119,-0.1 -4,-0.2 -0.286 31.7 151.4 -65.7 135.4 -9.5 10.5 12.1 10 115 A K - 0 0 69 79,-0.2 2,-0.3 78,-0.1 118,-0.1 -0.982 50.7 -93.8-156.0 157.8 -7.4 11.5 9.0 11 116 A W - 0 0 17 -2,-0.3 5,-0.0 116,-0.3 38,-0.0 -0.653 31.3-153.1 -72.4 135.0 -5.7 14.3 7.2 12 117 A H S S+ 0 0 158 -2,-0.3 2,-0.3 2,-0.0 -1,-0.1 0.224 73.5 54.8-103.0 14.5 -8.2 15.6 4.5 13 118 A H S S- 0 0 75 2,-0.0 -2,-0.1 1,-0.0 36,-0.0 -0.928 78.0-129.5-137.0 162.1 -5.5 16.9 2.1 14 119 A H S S+ 0 0 96 -2,-0.3 36,-2.6 35,-0.1 2,-0.8 0.598 83.4 78.6 -97.2 -11.2 -2.6 15.1 0.5 15 120 A N E -b 50 0B 106 34,-0.2 2,-0.5 36,-0.1 36,-0.2 -0.868 60.8-171.8 -96.5 111.4 0.4 17.4 1.2 16 121 A I E -b 51 0B 0 34,-3.1 36,-1.8 -2,-0.8 2,-0.4 -0.902 3.6-163.1-107.4 127.4 1.5 17.0 4.7 17 122 A T E -b 52 0B 33 -2,-0.5 44,-2.9 34,-0.2 43,-0.6 -0.904 2.3-164.1-114.1 133.4 4.2 19.4 5.9 18 123 A Y E -bc 53 61B 12 34,-1.5 36,-2.4 -2,-0.4 2,-0.5 -0.957 5.8-164.3-120.0 136.4 6.3 18.9 9.0 19 124 A W E - c 0 62B 60 42,-2.0 44,-2.1 -2,-0.4 2,-0.8 -0.979 16.5-141.7-114.8 125.7 8.4 21.5 10.9 20 125 A I E - c 0 63B 10 -2,-0.5 44,-0.2 34,-0.4 3,-0.1 -0.798 12.9-167.7 -88.3 112.1 11.1 20.2 13.3 21 126 A Q - 0 0 90 42,-3.0 2,-0.3 -2,-0.8 43,-0.2 0.918 60.1 -19.0 -64.7 -49.2 11.0 22.5 16.3 22 127 A N - 0 0 53 41,-0.7 2,-0.3 44,-0.0 -1,-0.2 -0.933 57.8-122.7-155.8 176.2 14.3 21.4 18.0 23 128 A Y - 0 0 47 -2,-0.3 2,-0.3 -3,-0.1 42,-0.1 -0.867 17.1-122.5-126.6 154.9 17.0 18.7 18.3 24 129 A S > - 0 0 1 -2,-0.3 3,-0.6 1,-0.1 8,-0.1 -0.675 20.8-134.5 -83.5 152.2 18.6 16.5 20.9 25 130 A E T 3 S+ 0 0 178 -2,-0.3 -1,-0.1 1,-0.2 4,-0.0 0.433 95.1 88.4 -84.6 -0.8 22.4 16.9 21.2 26 131 A D T 3 S+ 0 0 64 75,-0.1 -1,-0.2 1,-0.0 78,-0.0 0.872 96.2 27.2 -60.1 -42.1 22.3 13.1 21.2 27 132 A L S < S- 0 0 24 -3,-0.6 2,-0.2 79,-0.1 79,-0.1 -0.862 90.6-101.8-123.0 155.4 22.6 13.0 17.4 28 133 A P >> - 0 0 82 0, 0.0 4,-1.8 0, 0.0 3,-1.2 -0.543 40.8-116.5 -67.7 141.7 24.0 15.3 14.8 29 134 A R H 3> S+ 0 0 141 1,-0.3 4,-3.3 2,-0.2 5,-0.2 0.845 114.0 59.8 -53.4 -36.6 21.1 17.3 13.2 30 135 A A H 3> S+ 0 0 74 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.866 105.7 47.2 -59.6 -37.8 21.8 15.6 9.8 31 136 A V H <> S+ 0 0 37 -3,-1.2 4,-3.1 2,-0.2 -1,-0.2 0.916 113.7 48.2 -67.7 -43.5 21.2 12.2 11.3 32 137 A I H X S+ 0 0 0 -4,-1.8 4,-2.1 2,-0.2 5,-0.2 0.918 111.3 50.0 -61.8 -46.6 18.0 13.4 13.0 33 138 A D H X S+ 0 0 25 -4,-3.3 4,-2.2 1,-0.2 -1,-0.2 0.903 114.8 45.1 -58.4 -43.7 16.8 15.0 9.7 34 139 A D H X S+ 0 0 85 -4,-2.0 4,-2.5 -5,-0.2 -2,-0.2 0.910 108.6 55.3 -66.2 -46.2 17.5 11.8 7.9 35 140 A A H X S+ 0 0 0 -4,-3.1 4,-1.3 1,-0.2 -2,-0.2 0.905 113.5 41.8 -56.3 -45.2 15.9 9.5 10.5 36 141 A F H X S+ 0 0 0 -4,-2.1 4,-1.9 2,-0.2 5,-0.3 0.918 111.1 54.7 -67.4 -46.8 12.7 11.5 10.3 37 142 A A H X S+ 0 0 42 -4,-2.2 4,-1.6 1,-0.3 -2,-0.2 0.861 109.1 50.1 -55.7 -38.7 12.7 11.8 6.5 38 143 A R H X S+ 0 0 82 -4,-2.5 4,-1.7 2,-0.2 -1,-0.3 0.847 105.6 56.3 -65.8 -37.6 13.1 8.0 6.4 39 144 A A H X S+ 0 0 0 -4,-1.3 4,-0.9 -3,-0.2 -2,-0.2 0.850 111.1 42.6 -67.6 -36.8 10.1 7.5 8.7 40 145 A F H X S+ 0 0 7 -4,-1.9 4,-2.9 2,-0.2 -1,-0.2 0.839 108.7 61.6 -70.0 -36.9 7.8 9.5 6.4 41 146 A A H X S+ 0 0 53 -4,-1.6 4,-1.3 -5,-0.3 -2,-0.2 0.835 101.4 51.0 -61.1 -36.3 9.4 7.7 3.5 42 147 A L H X S+ 0 0 28 -4,-1.7 4,-0.5 1,-0.2 -1,-0.2 0.878 117.0 40.9 -65.6 -39.5 8.1 4.4 4.8 43 148 A W H X S+ 0 0 0 -4,-0.9 4,-0.7 1,-0.2 3,-0.3 0.773 106.3 66.2 -76.5 -30.3 4.6 6.0 5.1 44 149 A S H >< S+ 0 0 56 -4,-2.9 3,-0.6 1,-0.2 -2,-0.2 0.871 96.5 53.7 -60.9 -42.5 5.0 7.8 1.8 45 150 A A H 3< S+ 0 0 87 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.833 113.6 40.9 -62.3 -36.6 5.0 4.6 -0.4 46 151 A V H 3< S+ 0 0 29 -4,-0.5 -1,-0.2 -3,-0.3 -2,-0.2 0.471 112.5 58.0 -97.6 -4.6 1.8 3.2 1.1 47 152 A T S << S- 0 0 13 -4,-0.7 113,-0.1 -3,-0.6 112,-0.0 -0.879 74.4-128.2-128.3 155.1 -0.3 6.5 1.2 48 153 A P S S+ 0 0 50 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 0.693 84.3 104.0 -67.2 -19.8 -1.5 9.2 -1.1 49 154 A L - 0 0 2 -6,-0.2 2,-0.3 -34,-0.1 -2,-0.3 -0.382 57.2-160.9 -67.6 136.7 0.1 11.6 1.4 50 155 A T E -b 15 0B 60 -36,-2.6 -34,-3.1 -2,-0.1 2,-0.5 -0.878 9.8-139.6-113.1 152.3 3.4 13.3 0.6 51 156 A F E -b 16 0B 34 -2,-0.3 2,-0.5 -36,-0.2 -34,-0.2 -0.927 18.1-178.0-122.6 113.0 5.7 14.8 3.2 52 157 A T E -b 17 0B 77 -36,-1.8 -34,-1.5 -2,-0.5 2,-0.4 -0.908 27.3-126.9-107.0 128.6 7.5 18.1 2.6 53 158 A R E -b 18 0B 65 -2,-0.5 2,-0.3 -36,-0.2 -34,-0.2 -0.624 35.8-179.8 -72.6 124.3 9.9 19.5 5.2 54 159 A V - 0 0 31 -36,-2.4 -34,-0.4 -2,-0.4 5,-0.0 -0.780 32.8-140.2-122.0 167.3 8.9 23.1 6.0 55 160 A Y + 0 0 170 -2,-0.3 2,-0.3 -36,-0.1 -36,-0.1 -0.211 68.8 100.7-122.4 40.1 10.3 25.7 8.3 56 161 A S > - 0 0 53 1,-0.1 3,-1.0 -38,-0.0 -2,-0.1 -0.939 69.9-135.6-128.7 148.5 7.0 27.2 9.5 57 162 A R T 3 S+ 0 0 186 -2,-0.3 -38,-0.1 1,-0.2 -1,-0.1 0.729 100.5 74.4 -68.1 -25.4 4.9 26.8 12.6 58 163 A D T 3 S+ 0 0 144 -40,-0.1 -1,-0.2 3,-0.0 -41,-0.1 0.473 74.5 131.2 -68.2 -1.5 1.8 26.5 10.4 59 164 A A < - 0 0 10 -3,-1.0 -41,-0.2 1,-0.1 3,-0.1 -0.124 65.1-130.5 -61.0 147.7 2.9 23.0 9.6 60 165 A D S S+ 0 0 40 -43,-0.6 2,-0.5 1,-0.2 -42,-0.2 0.886 98.3 34.0 -64.7 -43.2 0.6 20.0 9.7 61 166 A I E S-c 18 0B 1 -44,-2.9 -42,-2.0 35,-0.1 2,-0.5 -0.969 70.7-171.1-119.9 120.3 3.1 17.9 11.7 62 167 A V E -c 19 0B 12 -2,-0.5 35,-1.3 -44,-0.2 2,-0.5 -0.947 7.2-159.5-111.4 125.2 5.4 19.6 14.3 63 168 A I E +cd 20 97B 0 -44,-2.1 -42,-3.0 -2,-0.5 -41,-0.7 -0.901 18.2 166.4-107.7 127.8 8.2 17.5 15.8 64 169 A Q E - d 0 98B 24 33,-1.4 35,-2.0 -2,-0.5 2,-0.5 -0.934 32.3-132.7-135.7 159.5 9.8 18.6 19.1 65 170 A F E + d 0 99B 11 -2,-0.3 2,-0.3 33,-0.2 35,-0.2 -0.972 34.2 174.6-110.5 125.5 12.0 17.2 21.8 66 171 A G E - d 0 100B 7 33,-1.9 35,-1.7 -2,-0.5 2,-0.5 -0.947 25.5-143.1-132.8 151.6 10.8 17.8 25.4 67 172 A V - 0 0 78 2,-0.4 33,-0.1 -2,-0.3 -2,-0.0 -0.967 65.4 -50.1-114.0 128.6 11.9 16.8 28.9 68 173 A A S S+ 0 0 36 -2,-0.5 8,-1.8 7,-0.1 2,-0.2 -0.223 127.0 27.3 51.6-125.6 9.2 16.1 31.5 69 174 A E S S+ 0 0 163 6,-0.3 -2,-0.4 7,-0.1 2,-0.2 -0.449 82.4 142.4 -62.5 130.7 6.8 19.0 31.4 70 175 A H > - 0 0 37 -2,-0.2 3,-1.1 4,-0.2 -4,-0.1 -0.730 57.5 -44.9-150.1-156.4 6.6 20.6 28.0 71 176 A G T 3 S+ 0 0 67 1,-0.2 -2,-0.0 -2,-0.2 -5,-0.0 0.817 117.1 50.4 -51.6 -55.2 4.1 22.2 25.6 72 177 A D T 3 S- 0 0 27 2,-0.2 -1,-0.2 1,-0.1 -3,-0.0 0.366 106.6-108.1 -79.1 5.3 1.0 20.1 25.4 73 178 A G S < S+ 0 0 62 -3,-1.1 -1,-0.1 1,-0.2 -2,-0.1 0.522 88.8 114.2 80.0 5.3 0.4 19.7 29.2 74 179 A Y - 0 0 139 -6,-0.1 2,-0.2 -4,-0.0 -2,-0.2 -0.951 57.8-148.4-110.1 115.0 1.4 16.1 29.0 75 180 A P - 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