==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 24-AUG-12 4GR3 . COMPND 2 MOLECULE: MACROPHAGE METALLOELASTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR E.A.STURA,L.VERA,F.BEAU,L.DEVEL,E.CASSAR-LAJEUNESSE,V.DIVE . 159 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8333.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 83 52.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 10.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 2.5 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 . 1 0.6 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 . 8 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 32 20.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 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 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 PARALLEL BRIDGES PER LADDER . 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 1 105 A M 0 0 203 0, 0.0 122,-0.0 0, 0.0 155,-0.0 0.000 360.0 360.0 360.0-129.6 0.9 19.2 -13.8 2 106 A G - 0 0 56 80,-0.0 120,-0.0 2,-0.0 121,-0.0 -0.139 360.0 -27.5 76.4-177.8 4.7 19.0 -13.9 3 107 A P - 0 0 81 0, 0.0 2,-0.3 0, 0.0 81,-0.1 -0.330 60.2-170.3 -73.0 153.5 6.8 15.8 -13.8 4 108 A V - 0 0 36 78,-0.1 2,-0.3 79,-0.0 117,-0.1 -0.941 31.3 -95.7-135.3 158.9 5.7 12.6 -12.2 5 109 A W - 0 0 25 115,-0.4 5,-0.0 -2,-0.3 115,-0.0 -0.585 26.4-148.0 -70.4 140.1 7.2 9.3 -11.2 6 110 A R S S+ 0 0 229 -2,-0.3 2,-0.3 2,-0.0 -1,-0.1 -0.073 77.1 57.4-101.4 23.6 6.5 6.6 -13.9 7 111 A K - 0 0 92 1,-0.0 -2,-0.1 0, 0.0 36,-0.0 -0.961 69.7-141.5-145.4 160.6 6.4 3.8 -11.5 8 112 A H S S+ 0 0 94 -2,-0.3 36,-3.2 35,-0.1 2,-0.6 0.447 85.2 76.7-105.5 -3.7 4.3 3.0 -8.4 9 113 A Y E +a 44 0A 126 34,-0.2 2,-0.4 36,-0.0 36,-0.2 -0.946 62.7 174.5-108.7 117.3 7.0 1.5 -6.3 10 114 A I E -a 45 0A 0 34,-2.9 36,-1.7 -2,-0.6 2,-0.3 -0.975 15.5-152.3-127.8 128.0 9.3 4.2 -4.9 11 115 A T E -a 46 0A 13 -2,-0.4 44,-2.6 34,-0.2 43,-0.6 -0.707 8.9-168.7 -99.3 154.4 12.2 3.8 -2.5 12 116 A Y E -ab 47 55A 8 34,-2.2 36,-2.7 -2,-0.3 2,-0.3 -0.953 4.3-163.8-133.4 157.5 13.6 6.2 -0.0 13 117 A R E - b 0 56A 67 42,-2.1 44,-3.0 -2,-0.3 2,-0.9 -0.996 21.4-132.3-140.6 136.1 16.7 6.4 2.1 14 118 A I E - b 0 57A 13 -2,-0.3 44,-0.2 34,-0.3 3,-0.1 -0.806 20.8-168.9 -87.9 106.1 17.5 8.5 5.2 15 119 A N - 0 0 76 42,-2.6 2,-0.3 -2,-0.9 43,-0.2 0.844 64.8 -13.4 -65.5 -37.8 21.0 9.9 4.3 16 120 A N - 0 0 48 41,-0.8 2,-0.4 -3,-0.1 -1,-0.2 -0.960 67.0-114.8-161.0 170.3 21.6 11.3 7.8 17 121 A Y - 0 0 49 -2,-0.3 6,-0.1 -3,-0.1 41,-0.0 -0.944 21.3-122.7-123.5 132.4 19.9 12.2 11.1 18 122 A T > - 0 0 3 -2,-0.4 3,-0.7 1,-0.1 8,-0.1 -0.451 16.7-139.4 -63.1 140.9 19.3 15.5 12.8 19 123 A P T 3 S+ 0 0 110 0, 0.0 -1,-0.1 0, 0.0 4,-0.0 0.527 93.4 81.7 -77.9 -2.9 20.7 15.5 16.3 20 124 A D T 3 S+ 0 0 43 77,-0.1 2,-0.3 2,-0.0 78,-0.0 0.786 99.1 29.4 -68.5 -29.6 17.6 17.3 17.4 21 125 A M S < S- 0 0 21 -3,-0.7 2,-0.2 79,-0.1 79,-0.1 -0.831 91.9 -97.4-128.0 158.1 15.5 14.1 17.6 22 126 A N >> - 0 0 81 -2,-0.3 4,-1.6 1,-0.1 3,-0.8 -0.560 40.3-109.6 -78.0 155.9 16.3 10.5 18.4 23 127 A R H 3> S+ 0 0 139 1,-0.3 4,-2.5 2,-0.2 5,-0.2 0.830 115.2 51.5 -51.7 -46.4 16.7 8.1 15.5 24 128 A E H 3> S+ 0 0 121 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.833 107.8 53.7 -64.7 -32.1 13.5 6.2 15.9 25 129 A D H <> S+ 0 0 61 -3,-0.8 4,-2.6 2,-0.2 -1,-0.2 0.860 109.2 48.3 -72.1 -35.0 11.5 9.4 16.0 26 130 A V H X S+ 0 0 0 -4,-1.6 4,-2.5 2,-0.2 5,-0.3 0.944 112.4 48.5 -66.2 -48.6 13.0 10.5 12.7 27 131 A D H X S+ 0 0 45 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.912 113.9 48.3 -55.2 -43.5 12.3 7.1 11.1 28 132 A Y H X S+ 0 0 125 -4,-2.2 4,-2.6 2,-0.2 5,-0.3 0.946 110.5 49.0 -66.5 -49.2 8.7 7.3 12.5 29 133 A A H X S+ 0 0 9 -4,-2.6 4,-1.7 1,-0.2 -2,-0.2 0.913 115.6 44.2 -56.0 -45.8 8.0 10.8 11.3 30 134 A I H X S+ 0 0 0 -4,-2.5 4,-2.1 2,-0.2 5,-0.2 0.928 113.2 50.2 -67.0 -44.6 9.3 10.1 7.8 31 135 A R H X S+ 0 0 119 -4,-2.7 4,-1.9 -5,-0.3 -2,-0.2 0.920 112.6 46.8 -61.7 -43.0 7.5 6.7 7.5 32 136 A K H X S+ 0 0 62 -4,-2.6 4,-1.5 1,-0.2 -1,-0.2 0.828 108.7 56.2 -67.5 -32.3 4.2 8.3 8.6 33 137 A A H X S+ 0 0 0 -4,-1.7 4,-0.9 -5,-0.3 -2,-0.2 0.915 108.9 45.4 -67.7 -41.2 4.7 11.1 6.2 34 138 A F H >X S+ 0 0 4 -4,-2.1 4,-2.2 1,-0.2 3,-0.5 0.890 108.1 59.2 -64.9 -37.8 5.0 8.7 3.2 35 139 A Q H 3X S+ 0 0 68 -4,-1.9 4,-2.0 1,-0.2 -1,-0.2 0.854 95.4 63.3 -60.9 -35.1 2.0 6.8 4.5 36 140 A V H 3< S+ 0 0 21 -4,-1.5 4,-0.3 1,-0.2 -1,-0.2 0.914 111.1 37.1 -54.2 -43.3 -0.1 10.0 4.2 37 141 A W H X< S+ 0 0 0 -4,-0.9 3,-1.0 -3,-0.5 4,-0.3 0.834 112.7 55.0 -82.3 -35.4 0.4 10.0 0.5 38 142 A S H >< S+ 0 0 36 -4,-2.2 3,-0.9 1,-0.2 -2,-0.2 0.811 97.8 68.4 -66.8 -26.2 0.3 6.2 -0.1 39 143 A N T 3< S+ 0 0 115 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.711 110.2 31.8 -64.2 -21.0 -3.1 6.2 1.6 40 144 A V T < S+ 0 0 32 -3,-1.0 -1,-0.2 -4,-0.3 -2,-0.2 0.245 119.7 47.9-123.2 12.6 -4.7 8.2 -1.3 41 145 A T S < S- 0 0 23 -3,-0.9 118,-0.1 -4,-0.3 114,-0.1 -0.833 84.5-107.4-139.7 174.3 -2.7 6.9 -4.3 42 146 A P S S+ 0 0 53 0, 0.0 2,-0.1 0, 0.0 -4,-0.1 0.432 80.9 120.8 -82.9 1.8 -1.5 3.7 -5.9 43 147 A L - 0 0 3 -6,-0.3 2,-0.4 -34,-0.1 -2,-0.2 -0.386 45.9-163.9 -72.1 139.6 2.1 4.6 -4.8 44 148 A K E -a 9 0A 154 -36,-3.2 -34,-2.9 -2,-0.1 2,-0.4 -0.981 3.2-158.1-122.6 138.7 4.0 2.4 -2.4 45 149 A F E -a 10 0A 33 -2,-0.4 2,-0.4 -36,-0.2 -34,-0.2 -0.953 7.6-174.6-120.2 131.4 7.1 3.5 -0.5 46 150 A S E -a 11 0A 47 -36,-1.7 -34,-2.2 -2,-0.4 2,-0.4 -0.989 20.6-134.4-125.2 131.0 9.9 1.3 1.0 47 151 A K E -a 12 0A 68 -2,-0.4 2,-0.3 -36,-0.2 -34,-0.2 -0.668 25.1-173.9 -77.1 130.6 12.7 2.4 3.2 48 152 A I - 0 0 37 -36,-2.7 -34,-0.3 -2,-0.4 3,-0.1 -0.953 21.8-171.3-123.2 149.2 16.2 1.1 2.2 49 153 A N S S+ 0 0 111 -2,-0.3 2,-0.4 1,-0.3 -1,-0.1 0.632 82.0 40.4-105.2 -25.6 19.5 1.5 4.0 50 154 A T S S+ 0 0 133 2,-0.0 -1,-0.3 -37,-0.0 2,-0.3 -0.994 100.7 31.4-128.3 127.6 21.6 0.0 1.3 51 155 A G S S- 0 0 52 -2,-0.4 2,-0.8 -3,-0.1 -3,-0.1 -0.836 96.6 -39.6 129.2-166.6 21.1 0.7 -2.4 52 156 A M - 0 0 176 -2,-0.3 -41,-0.2 -40,-0.0 2,-0.1 -0.782 57.4-165.9-105.9 90.6 19.9 3.3 -4.9 53 157 A A - 0 0 21 -2,-0.8 -41,-0.2 1,-0.1 3,-0.2 -0.433 20.8-141.8 -75.6 147.3 16.9 5.0 -3.4 54 158 A D S S+ 0 0 29 -43,-0.6 2,-0.6 1,-0.2 -42,-0.2 0.935 92.9 39.6 -68.3 -49.9 14.6 7.3 -5.4 55 159 A I E S-b 12 0A 0 -44,-2.6 -42,-2.1 35,-0.1 2,-0.5 -0.900 73.6-162.0-109.4 111.5 14.0 9.8 -2.6 56 160 A L E -b 13 0A 35 -2,-0.6 35,-2.7 -44,-0.2 2,-0.6 -0.795 8.3-149.9 -91.8 130.7 17.0 10.7 -0.5 57 161 A V E +bc 14 91A 3 -44,-3.0 -42,-2.6 -2,-0.5 -41,-0.8 -0.912 25.3 176.6-102.4 121.4 16.1 12.4 2.8 58 162 A V E - c 0 92A 18 33,-2.7 35,-2.9 -2,-0.6 2,-0.5 -0.961 27.8-155.4-130.9 139.4 18.8 14.7 4.0 59 163 A F E + c 0 93A 8 -2,-0.4 2,-0.3 33,-0.2 35,-0.2 -0.975 35.2 155.5-108.6 131.4 19.4 17.2 6.8 60 164 A A E - c 0 94A 18 33,-2.4 35,-2.9 -2,-0.5 36,-0.4 -0.943 33.6-120.8-152.9 168.5 21.9 19.9 5.9 61 165 A R - 0 0 180 -2,-0.3 33,-0.1 33,-0.2 -2,-0.0 -0.899 56.9 -46.7-122.7 140.8 23.0 23.4 6.7 62 166 A G S S+ 0 0 17 -2,-0.3 8,-2.5 7,-0.1 2,-0.8 -0.044 123.1 14.7 46.9-129.6 23.2 26.7 4.7 63 167 A A S S+ 0 0 93 6,-0.3 -2,-0.1 1,-0.1 6,-0.1 -0.695 76.0 168.9 -77.8 109.2 24.9 26.3 1.3 64 168 A H - 0 0 40 -2,-0.8 -1,-0.1 2,-0.1 3,-0.1 -0.062 60.9 -74.2-126.4 32.3 24.8 22.5 1.0 65 169 A G S S+ 0 0 83 1,-0.3 2,-0.2 2,-0.0 -2,-0.1 0.453 103.6 75.3 99.8 1.9 25.8 21.6 -2.6 66 170 A D S S- 0 0 25 2,-0.0 -1,-0.3 0, 0.0 3,-0.2 -0.678 90.9 -93.1-131.6-170.3 22.7 22.6 -4.6 67 171 A D S S+ 0 0 155 -2,-0.2 2,-0.2 1,-0.2 -4,-0.0 0.192 106.3 73.7 -96.4 20.6 21.0 25.7 -5.9 68 172 A H - 0 0 90 -6,-0.1 -1,-0.2 11,-0.0 -4,-0.1 -0.587 69.5-171.6-130.8 69.5 18.7 26.0 -2.9 69 173 A A - 0 0 58 -2,-0.2 -6,-0.3 -3,-0.2 2,-0.1 -0.239 19.7-122.7 -60.1 145.6 20.8 27.3 -0.0 70 174 A F - 0 0 15 -8,-2.5 -1,-0.1 1,-0.1 3,-0.1 -0.391 8.5-143.2 -88.2 173.8 19.3 27.4 3.5 71 175 A D - 0 0 88 1,-0.5 2,-0.1 5,-0.4 -1,-0.1 0.086 39.5-104.9-131.5 20.8 19.1 30.6 5.6 72 176 A G S S- 0 0 17 4,-0.1 -1,-0.5 3,-0.0 24,-0.1 -0.374 80.6 -2.4 78.6-166.1 19.7 29.6 9.2 73 177 A K S S+ 0 0 151 23,-0.1 24,-0.2 -3,-0.1 2,-0.1 -0.320 121.5 3.6 -63.0 134.6 17.0 29.4 11.8 74 178 A G S S+ 0 0 29 1,-0.2 -3,-0.3 2,-0.1 2,-0.1 -0.366 97.5 69.9 86.0-167.6 13.5 30.4 10.4 75 179 A G S S+ 0 0 66 -2,-0.1 2,-0.3 -5,-0.1 -1,-0.2 -0.374 104.6 21.3 59.6-130.5 12.7 31.3 6.9 76 180 A I - 0 0 61 1,-0.1 -5,-0.4 -2,-0.1 3,-0.1 -0.545 63.2-175.0 -71.5 132.6 12.9 28.3 4.6 77 181 A L - 0 0 32 1,-0.4 17,-2.8 -2,-0.3 2,-0.3 0.702 63.7 -24.7 -97.5 -24.8 12.6 25.1 6.7 78 182 A A E -D 93 0A 7 15,-0.3 -1,-0.4 -19,-0.0 2,-0.3 -0.956 54.3-153.0-175.3 164.8 13.2 22.6 3.9 79 183 A H E -D 92 0A 18 13,-2.5 13,-3.2 -2,-0.3 2,-0.3 -0.974 7.9-159.4-153.0 160.9 13.0 22.1 0.1 80 184 A A E -D 91 0A 20 -2,-0.3 2,-0.3 11,-0.2 11,-0.2 -0.999 17.0-124.4-146.0 146.3 12.6 19.1 -2.3 81 185 A F - 0 0 40 9,-2.7 3,-0.1 -2,-0.3 40,-0.1 -0.673 32.2-118.4 -87.7 143.2 13.2 18.3 -5.9 82 186 A G - 0 0 33 -2,-0.3 7,-1.7 1,-0.2 8,-0.2 -0.172 56.6 -52.8 -70.4 173.6 10.4 17.1 -8.1 83 187 A P S S+ 0 0 14 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.122 87.4 103.7 -52.8 138.5 10.4 13.6 -9.7 84 188 A G - 0 0 34 4,-0.2 2,-0.1 -3,-0.1 -3,-0.0 -0.913 68.7 -66.9 163.7 170.5 13.5 12.8 -11.8 85 189 A S S > S- 0 0 117 -2,-0.3 3,-2.2 2,-0.1 2,-0.2 -0.343 96.7 -1.4 -78.9 165.4 16.8 10.8 -11.7 86 190 A G T 3 S+ 0 0 65 1,-0.3 4,-0.1 -2,-0.1 -2,-0.1 -0.353 142.1 9.3 62.4-122.0 19.6 11.6 -9.3 87 191 A I T > S+ 0 0 84 -2,-0.2 3,-1.9 2,-0.1 -6,-0.3 0.687 105.5 113.9 -67.3 -16.4 18.9 14.6 -7.1 88 192 A G T < S+ 0 0 9 -3,-2.2 -32,-0.2 1,-0.3 -4,-0.2 -0.252 80.8 16.4 -52.6 139.9 15.4 14.4 -8.4 89 193 A G T 3 S+ 0 0 0 -7,-1.7 -1,-0.3 1,-0.2 30,-0.1 0.134 92.3 137.8 83.7 -22.4 12.9 13.5 -5.7 90 194 A D < - 0 0 14 -3,-1.9 -9,-2.7 -8,-0.2 2,-0.5 -0.296 41.3-150.5 -68.5 143.0 15.3 14.3 -2.9 91 195 A A E -cD 57 80A 1 -35,-2.7 -33,-2.7 -11,-0.2 2,-0.4 -0.962 9.2-165.1-119.5 123.8 14.1 16.1 0.2 92 196 A H E -cD 58 79A 13 -13,-3.2 -13,-2.5 -2,-0.5 2,-0.4 -0.906 2.1-159.9-116.2 132.3 16.4 18.4 2.2 93 197 A F E -cD 59 78A 2 -35,-2.9 -33,-2.4 -2,-0.4 2,-0.7 -0.911 26.1-114.9-115.7 135.1 15.7 19.7 5.7 94 198 A D E > -c 60 0A 0 -17,-2.8 3,-2.1 -2,-0.4 -33,-0.2 -0.569 17.8-159.0 -73.7 111.0 17.4 22.8 7.2 95 199 A E T 3 S+ 0 0 39 -35,-2.9 -1,-0.2 -2,-0.7 -34,-0.2 0.722 86.3 74.8 -63.5 -18.1 19.4 21.6 10.2 96 200 A D T 3 S+ 0 0 69 -36,-0.4 -1,-0.3 -24,-0.1 2,-0.2 0.616 84.9 81.0 -74.3 -8.2 19.4 25.2 11.5 97 201 A E S < S- 0 0 6 -3,-2.1 2,-0.8 -20,-0.2 -77,-0.1 -0.550 90.6-118.1 -82.4 159.3 15.8 24.5 12.5 98 202 A F - 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