==== 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 14-SEP-12 4H3X . 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,V.DIVE,A.ROSSELL . 328 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15910.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 169 51.5 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 . 13 4.0 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 . 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 . 16 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 68 20.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 2 0 2 0 0 1 1 0 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 . 1 1 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 . 3 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 51 0, 0.0 132,-1.1 0, 0.0 154,-0.0 0.000 360.0 360.0 360.0 -71.8 -2.0 16.9 7.2 2 107 A F - 0 0 70 130,-0.2 2,-0.3 131,-0.1 130,-0.2 -0.148 360.0-163.3 -61.4 149.3 -2.8 13.3 8.2 3 108 A Q E -A 130 0A 81 127,-0.6 127,-3.5 136,-0.0 2,-0.3 -0.919 9.7-157.3-133.2 157.2 -3.1 10.6 5.6 4 109 A T E -A 129 0A 20 -2,-0.3 125,-0.2 125,-0.3 127,-0.1 -0.928 35.5 -91.6-128.6 156.5 -4.5 7.1 5.3 5 110 A F > - 0 0 45 123,-1.0 3,-3.2 -2,-0.3 2,-0.2 -0.219 52.1 -92.7 -66.5 161.4 -3.7 4.2 2.9 6 111 A E T 3 S+ 0 0 187 1,-0.3 -1,-0.1 2,-0.1 0, 0.0 0.232 126.5 36.9 -77.1 18.2 -5.7 4.0 -0.3 7 112 A G T 3 S- 0 0 60 -2,-0.2 -1,-0.3 2,-0.0 3,-0.1 0.158 111.9-115.1-130.1 7.8 -8.4 1.6 1.0 8 113 A D < - 0 0 60 -3,-3.2 -2,-0.1 1,-0.1 121,-0.1 0.935 44.5-154.9 47.4 51.7 -8.3 3.3 4.4 9 114 A L + 0 0 72 119,-0.1 2,-0.3 80,-0.0 -4,-0.2 -0.235 25.0 158.6 -55.8 137.1 -7.0 -0.0 5.7 10 115 A K - 0 0 63 79,-0.1 2,-0.1 78,-0.1 118,-0.1 -0.979 43.8 -87.8-157.3 161.5 -7.8 -0.7 9.4 11 116 A W - 0 0 18 116,-0.4 5,-0.0 -2,-0.3 116,-0.0 -0.478 23.9-156.3 -72.9 146.1 -8.1 -3.4 11.9 12 117 A H S S+ 0 0 167 -2,-0.1 2,-0.3 78,-0.0 -1,-0.1 -0.054 74.6 59.4-115.9 30.1 -11.5 -5.1 12.3 13 118 A H S S- 0 0 74 1,-0.1 3,-0.1 0, 0.0 -2,-0.1 -0.964 70.3-142.1-147.7 156.3 -11.0 -6.3 15.8 14 119 A H S S+ 0 0 110 -2,-0.3 36,-2.5 1,-0.2 2,-1.2 0.736 84.0 72.3 -94.2 -26.2 -10.3 -4.3 19.0 15 120 A N E -b 50 0B 108 34,-0.2 2,-0.2 36,-0.1 -1,-0.2 -0.700 69.7-169.3 -97.1 86.9 -7.9 -6.6 20.8 16 121 A I E -b 51 0B 0 34,-2.0 36,-2.4 -2,-1.2 2,-0.3 -0.534 4.8-153.5 -78.2 135.8 -4.7 -6.3 18.8 17 122 A T E -b 52 0B 36 -2,-0.2 44,-2.8 34,-0.2 2,-0.3 -0.861 8.5-166.6-108.3 147.9 -1.8 -8.8 19.6 18 123 A Y E -bc 53 61B 18 34,-2.1 36,-3.0 -2,-0.3 2,-0.5 -0.991 6.8-159.6-135.5 147.9 1.9 -8.3 19.0 19 124 A W E - c 0 62B 38 42,-2.1 44,-3.1 -2,-0.3 2,-1.2 -0.984 14.0-147.4-128.1 123.5 4.9 -10.5 19.0 20 125 A I E - c 0 63B 7 -2,-0.5 44,-0.1 34,-0.5 42,-0.1 -0.767 22.0-177.1 -86.6 96.5 8.5 -9.4 19.5 21 126 A Q - 0 0 92 42,-2.2 2,-0.3 -2,-1.2 -1,-0.2 0.891 59.9 -6.6 -67.1 -43.3 10.1 -12.0 17.2 22 127 A N - 0 0 60 41,-0.7 2,-0.3 -3,-0.2 -1,-0.1 -0.908 66.1-123.7-147.7 176.9 13.7 -11.0 17.8 23 128 A Y - 0 0 40 -2,-0.3 2,-0.3 41,-0.1 6,-0.1 -0.909 12.8-127.3-128.4 148.9 15.9 -8.4 19.5 24 129 A S > - 0 0 2 -2,-0.3 3,-0.6 1,-0.1 8,-0.1 -0.668 18.1-138.0 -82.3 149.7 18.7 -6.0 18.7 25 130 A E T 3 S+ 0 0 176 -2,-0.3 -1,-0.1 1,-0.2 4,-0.0 0.472 89.6 89.5 -83.1 -0.9 21.8 -6.2 20.9 26 131 A D T 3 S+ 0 0 58 1,-0.1 -1,-0.2 2,-0.0 78,-0.0 0.767 97.2 21.4 -65.8 -25.8 21.8 -2.4 21.0 27 132 A L S < S- 0 0 30 -3,-0.6 -1,-0.1 79,-0.1 79,-0.1 -0.968 94.5 -88.0-143.0 152.3 19.7 -2.4 24.1 28 133 A P >> - 0 0 81 0, 0.0 4,-2.2 0, 0.0 3,-0.6 -0.311 41.2-116.6 -59.8 146.1 18.8 -4.8 27.0 29 134 A R H 3> S+ 0 0 167 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.837 114.2 50.0 -54.3 -38.9 15.8 -7.0 26.2 30 135 A A H 3> S+ 0 0 76 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.816 108.8 52.3 -73.7 -28.5 13.7 -5.6 29.1 31 136 A V H <> S+ 0 0 50 -3,-0.6 4,-2.0 2,-0.2 -2,-0.2 0.909 111.5 47.6 -68.6 -44.3 14.4 -2.0 27.9 32 137 A I H X S+ 0 0 1 -4,-2.2 4,-2.2 2,-0.2 5,-0.2 0.921 109.8 51.7 -62.1 -48.2 13.3 -3.0 24.4 33 138 A D H X S+ 0 0 34 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.935 113.4 45.7 -52.8 -47.6 10.1 -4.7 25.7 34 139 A D H X S+ 0 0 85 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.834 108.1 56.4 -66.6 -35.4 9.2 -1.5 27.7 35 140 A A H X S+ 0 0 0 -4,-2.0 4,-1.5 2,-0.2 -1,-0.2 0.931 112.1 42.7 -62.0 -43.5 10.0 0.8 24.7 36 141 A F H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.908 112.7 52.7 -69.9 -40.7 7.5 -1.1 22.6 37 142 A A H X S+ 0 0 41 -4,-2.5 4,-2.1 -5,-0.2 -2,-0.2 0.896 109.1 50.1 -61.3 -40.4 4.9 -1.3 25.4 38 143 A R H X S+ 0 0 85 -4,-2.5 4,-1.3 2,-0.2 -1,-0.2 0.845 108.7 52.7 -67.6 -31.3 5.2 2.5 25.9 39 144 A A H X S+ 0 0 0 -4,-1.5 4,-1.0 2,-0.2 3,-0.2 0.913 110.2 46.2 -73.9 -39.2 4.7 3.1 22.2 40 145 A F H X S+ 0 0 6 -4,-2.2 4,-2.5 1,-0.2 3,-0.4 0.883 106.2 62.3 -63.9 -38.5 1.5 1.0 22.1 41 146 A A H X S+ 0 0 48 -4,-2.1 4,-1.6 1,-0.3 -1,-0.2 0.849 96.4 57.5 -56.5 -38.3 0.4 2.8 25.2 42 147 A L H X S+ 0 0 37 -4,-1.3 4,-0.5 -3,-0.2 -1,-0.3 0.922 114.3 38.8 -57.5 -43.4 0.3 6.1 23.3 43 148 A W H < S+ 0 0 0 -4,-1.0 3,-0.5 -3,-0.4 4,-0.4 0.822 109.6 57.3 -82.3 -32.6 -2.1 4.6 20.8 44 149 A S H >< S+ 0 0 44 -4,-2.5 3,-0.9 1,-0.2 -1,-0.2 0.856 100.3 60.6 -66.9 -31.8 -4.3 2.6 23.1 45 150 A A H 3< S+ 0 0 86 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.832 110.1 40.1 -62.6 -30.9 -5.2 5.7 25.2 46 151 A V T 3< S+ 0 0 43 -4,-0.5 -1,-0.2 -3,-0.5 -2,-0.2 0.308 116.6 46.1-108.0 6.3 -6.7 7.4 22.2 47 152 A T S < S- 0 0 19 -3,-0.9 117,-0.1 -4,-0.4 113,-0.1 -0.873 85.1-108.1-136.9 168.5 -8.6 4.5 20.6 48 153 A P S S+ 0 0 62 0, 0.0 2,-0.2 0, 0.0 -4,-0.1 0.380 86.1 110.1 -75.5 5.4 -10.8 1.6 21.5 49 154 A L - 0 0 4 -6,-0.3 2,-0.3 -34,-0.1 -2,-0.2 -0.497 50.9-162.3 -84.4 150.3 -7.9 -0.7 20.8 50 155 A T E -b 15 0B 59 -36,-2.5 -34,-2.0 -2,-0.2 2,-0.5 -0.934 10.1-143.4-119.7 157.5 -5.9 -2.7 23.3 51 156 A F E -b 16 0B 30 -2,-0.3 2,-0.5 -36,-0.2 -34,-0.2 -0.975 16.1-176.3-124.8 121.1 -2.4 -4.2 22.7 52 157 A T E -b 17 0B 74 -36,-2.4 -34,-2.1 -2,-0.5 2,-0.3 -0.971 23.0-130.4-120.7 126.8 -1.5 -7.6 24.2 53 158 A R E +b 18 0B 65 -2,-0.5 2,-0.3 -36,-0.2 -34,-0.2 -0.575 33.8 172.7 -75.0 132.1 1.9 -9.1 23.9 54 159 A V - 0 0 38 -36,-3.0 -34,-0.5 -2,-0.3 5,-0.0 -0.850 36.7-131.2-133.0 173.3 2.0 -12.7 22.8 55 160 A Y + 0 0 157 -2,-0.3 2,-0.3 -36,-0.1 -36,-0.1 -0.286 68.9 104.5-122.7 48.9 4.6 -15.2 21.7 56 161 A S S > S- 0 0 38 -38,-0.1 3,-1.4 1,-0.1 -2,-0.1 -0.953 71.8-132.1-139.4 146.3 3.1 -16.5 18.5 57 162 A R T 3 S+ 0 0 188 -2,-0.3 5,-0.1 1,-0.3 -38,-0.1 0.658 105.8 69.2 -66.0 -17.2 3.5 -16.2 14.8 58 163 A D T 3 S+ 0 0 146 -40,-0.1 -1,-0.3 3,-0.0 -41,-0.1 0.348 72.5 125.3 -87.5 5.0 -0.3 -15.6 14.6 59 164 A A < - 0 0 9 -3,-1.4 3,-0.2 1,-0.1 -41,-0.1 -0.334 65.5-131.3 -60.3 146.7 0.1 -12.2 16.3 60 165 A D S S+ 0 0 34 -43,-0.3 2,-0.8 1,-0.2 -42,-0.2 0.972 98.5 37.9 -63.0 -54.3 -1.4 -9.2 14.4 61 166 A I E S-c 18 0B 0 -44,-2.8 -42,-2.1 35,-0.1 2,-0.5 -0.842 74.6-169.9-106.1 101.2 1.7 -7.1 14.7 62 167 A V E -c 19 0B 12 -2,-0.8 35,-2.3 30,-0.2 2,-0.5 -0.813 9.6-156.0 -93.0 129.9 4.9 -9.1 14.4 63 168 A I E +cd 20 97B 0 -44,-3.1 -42,-2.2 -2,-0.5 -41,-0.7 -0.892 17.3 171.9-112.9 130.2 7.9 -7.0 15.3 64 169 A Q E - d 0 98B 38 33,-2.0 35,-2.7 -2,-0.5 2,-0.5 -0.993 29.6-140.8-141.3 144.3 11.4 -7.8 13.9 65 170 A F E + d 0 99B 8 -2,-0.3 2,-0.3 33,-0.2 35,-0.2 -0.890 41.2 156.5 -96.3 134.1 14.9 -6.4 13.8 66 171 A G E - d 0 100B 11 33,-2.5 35,-2.5 -2,-0.5 36,-0.5 -0.965 32.9-132.4-152.7 169.0 16.6 -7.0 10.5 67 172 A V - 0 0 70 -2,-0.3 33,-0.0 33,-0.2 -2,-0.0 -0.965 61.2 -33.6-130.4 148.1 19.3 -5.9 8.0 68 173 A A S S+ 0 0 48 -2,-0.3 8,-3.4 7,-0.1 2,-0.4 -0.097 124.7 5.1 46.0-136.5 19.3 -5.3 4.2 69 174 A E S S+ 0 0 100 6,-0.3 -2,-0.2 1,-0.1 8,-0.0 -0.659 76.1 169.6 -73.1 126.4 17.0 -7.5 2.3 70 175 A H - 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