==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 09-FEB-07 2OUA . COMPND 2 MOLECULE: SERINE PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NOCARDIOPSIS ALBA; . AUTHOR B.A.KELCH,D.A.AGARD . 376 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14217.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 260 69.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 158 42.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 27 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 13 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 1 1 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 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 PARALLEL BRIDGES PER LADDER . 2 2 8 8 0 4 2 2 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 . 0 2 0 0 0 0 2 2 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 15AA A 0 0 25 0, 0.0 71,-2.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 132.6 78.0 63.0 -90.3 2 15BA D E -a 72 0A 91 69,-0.2 2,-1.0 1,-0.1 71,-0.2 -0.622 360.0-136.5 -76.6 123.0 76.7 64.2 -87.0 3 16 A I E +a 73 0A 0 69,-3.4 71,-1.0 -2,-0.5 2,-0.4 -0.706 37.9 166.3 -83.3 103.2 72.9 64.2 -87.0 4 17 A I E > - 0 0 11 -2,-1.0 3,-1.7 69,-0.1 13,-0.3 -0.960 41.1-100.8-122.2 136.6 72.0 67.5 -85.3 5 18 A G E 3 S+a 77 0A 0 71,-2.9 73,-2.6 -2,-0.4 13,-0.2 -0.238 103.9 20.2 -57.2 138.3 68.6 69.2 -85.3 6 19 A G T 3 S+ 0 0 0 11,-3.3 -1,-0.2 1,-0.3 102,-0.1 0.236 88.5 133.1 89.9 -14.3 68.2 72.0 -87.8 7 33 A L < - 0 0 46 -3,-1.7 10,-2.8 9,-0.1 -1,-0.3 -0.387 59.2-105.9 -73.2 149.7 71.0 71.0 -90.1 8 34 A A E +C 16 0B 41 8,-0.2 2,-0.3 97,-0.1 8,-0.2 -0.390 36.8 176.1 -75.1 148.9 70.4 70.9 -93.9 9 35 A Y E -C 15 0B 1 6,-1.9 6,-2.0 36,-0.1 2,-0.3 -0.961 18.6-135.9-145.9 153.4 70.0 67.6 -95.8 10 36 A T E +CD 14 44B 70 34,-2.8 34,-2.1 -2,-0.3 4,-0.2 -0.900 33.4 155.7-121.5 150.3 69.3 67.2 -99.5 11 37 A M S S- 0 0 17 2,-1.4 3,-0.1 -2,-0.3 31,-0.1 -0.081 94.6 -43.7-158.1 38.6 67.0 64.9 -101.5 12 38 A G S S+ 0 0 45 1,-0.6 2,-0.3 301,-0.1 302,-0.1 0.842 138.5 14.3 89.9 47.6 66.3 66.8 -104.7 13 39 A G S S- 0 0 42 300,-0.1 -2,-1.4 2,-0.1 -1,-0.6 -0.868 99.2 -78.2 142.8-170.9 65.8 70.0 -102.8 14 41 A R E +C 10 0B 112 -2,-0.3 2,-0.3 -4,-0.2 129,-0.2 -0.978 42.8 156.2-133.2 140.9 66.6 71.0 -99.2 15 42 A a E -C 9 0B 6 -6,-2.0 -6,-1.9 -2,-0.4 2,-0.4 -0.812 34.7-107.1-141.7-179.2 65.0 70.4 -95.8 16 43 A S E -C 8 0B 0 127,-3.4 17,-0.3 -2,-0.3 -8,-0.2 -0.924 28.6-105.2-123.5 147.5 66.2 70.4 -92.2 17 44 A V - 0 0 0 -10,-2.8 -11,-3.3 -2,-0.4 129,-0.7 -0.386 26.3-165.8 -65.9 137.6 66.8 67.7 -89.6 18 44AA G - 0 0 0 13,-1.6 2,-0.3 1,-0.3 128,-0.2 0.897 60.6 -29.2 -86.8 -80.0 64.2 67.5 -86.9 19 45 A F E -E 31 0B 3 12,-1.1 12,-2.2 -14,-0.1 -1,-0.3 -0.998 60.1-110.7-144.9 138.7 65.6 65.3 -84.2 20 46 A A E +E 30 0B 7 -2,-0.3 167,-2.3 54,-0.3 2,-0.3 -0.441 51.6 159.1 -64.6 138.5 68.1 62.4 -84.1 21 47 A A E -EF 29 186B 0 8,-2.2 8,-1.8 165,-0.3 2,-0.3 -0.980 34.9-130.4-157.3 162.6 66.3 59.2 -83.3 22 48 A T E -EF 28 185B 32 163,-2.2 163,-2.6 -2,-0.3 2,-0.1 -0.905 23.3-132.1-118.2 147.2 66.7 55.4 -83.5 23 48AA N > - 0 0 10 4,-2.2 3,-2.5 -2,-0.3 161,-0.1 -0.278 41.2 -82.3 -89.5-177.9 64.0 53.0 -84.9 24 48BA A T 3 S+ 0 0 83 158,-0.5 160,-0.1 1,-0.3 159,-0.1 0.742 130.2 54.6 -55.6 -27.0 62.8 49.8 -83.3 25 48CA S T 3 S- 0 0 95 2,-0.1 -1,-0.3 3,-0.0 -3,-0.0 0.399 120.1-108.6 -88.5 2.7 65.8 47.9 -84.8 26 48DA G < + 0 0 56 -3,-2.5 -2,-0.1 1,-0.3 158,-0.0 0.671 69.3 149.6 79.7 16.8 68.2 50.3 -83.1 27 49 A Q - 0 0 61 1,-0.1 -4,-2.2 -4,-0.0 -1,-0.3 -0.691 46.2-117.9 -87.8 135.3 69.1 51.9 -86.5 28 50 A P E +E 22 0B 44 0, 0.0 39,-3.2 0, 0.0 2,-0.3 -0.363 55.0 115.0 -72.2 147.6 70.1 55.6 -86.4 29 51 A G E -EG 21 66B 0 -8,-1.8 -8,-2.2 37,-0.3 2,-0.3 -0.892 48.5-106.5-177.4-154.9 68.2 58.3 -88.3 30 52 A F E -EG 20 65B 0 35,-2.1 35,-3.0 -10,-0.3 2,-0.2 -0.980 18.0-117.7-161.2 148.9 66.1 61.4 -87.6 31 53 A V E +EG 19 64B 0 -12,-2.2 -13,-1.6 -2,-0.3 -12,-1.1 -0.618 44.4 148.1 -86.4 150.9 62.5 62.6 -87.7 32 54 A T E - G 0 63B 0 31,-2.2 31,-1.6 -2,-0.2 2,-0.3 -0.845 50.7 -52.3-160.3-169.3 61.6 65.4 -90.1 33 55 A A > - 0 0 0 -17,-0.3 3,-1.2 -2,-0.2 29,-0.3 -0.623 37.1-138.5 -84.5 141.0 58.6 66.6 -92.2 34 56 A G G > S+ 0 0 3 22,-0.4 3,-1.3 -2,-0.3 23,-0.2 0.749 99.8 66.2 -68.6 -24.1 56.9 64.1 -94.5 35 57 A H G 3 S+ 0 0 59 1,-0.2 -1,-0.3 21,-0.2 3,-0.1 0.642 88.1 71.7 -73.7 -9.0 56.6 66.7 -97.3 36 58 A a G < S- 0 0 9 -3,-1.2 2,-0.3 1,-0.3 -1,-0.2 0.695 114.3 -2.8 -76.9 -19.1 60.4 66.6 -97.6 37 59 A G < - 0 0 10 -3,-1.3 -1,-0.3 -4,-0.2 2,-0.1 -0.883 62.0-124.1-175.6 141.2 60.3 63.2 -99.1 38 59AA S > - 0 0 30 -2,-0.3 3,-2.4 1,-0.2 14,-0.3 -0.443 59.4 -73.5 -80.7 158.5 58.2 60.2 -100.2 39 59BA V T 3 S+ 0 0 84 1,-0.3 207,-0.5 16,-0.2 14,-0.2 -0.281 124.6 27.1 -53.9 134.7 58.9 56.8 -98.8 40 60 A G T 3 S+ 0 0 27 12,-2.6 -1,-0.3 1,-0.3 2,-0.2 0.257 85.7 143.8 95.0 -11.1 62.1 55.5 -100.4 41 61 A T < - 0 0 2 -3,-2.4 11,-2.5 205,-0.2 -1,-0.3 -0.434 48.3-125.5 -68.0 132.9 63.5 58.9 -101.1 42 62 A Q E - H 0 51B 83 272,-2.8 2,-0.3 9,-0.2 9,-0.3 -0.546 23.7-158.5 -81.5 141.7 67.3 59.1 -100.7 43 64 A V E - H 0 50B 1 7,-3.2 7,-2.3 -2,-0.2 2,-0.4 -0.923 8.5-164.7-124.3 146.0 68.9 61.7 -98.4 44 65 A S E +DH 10 49B 41 -34,-2.1 -34,-2.8 -2,-0.3 2,-0.3 -0.997 13.6 165.4-130.1 130.4 72.4 63.2 -98.2 45 66 A I E > - H 0 48B 10 3,-2.2 3,-2.6 -2,-0.4 -36,-0.1 -0.868 68.5 -50.6-145.5 106.8 73.8 65.1 -95.2 46 67 A G T 3 S- 0 0 66 -2,-0.3 -1,-0.1 1,-0.3 24,-0.0 -0.433 122.1 -24.2 62.5-135.0 77.5 65.7 -95.2 47 83 A N T 3 S+ 0 0 94 23,-0.1 -1,-0.3 -3,-0.1 2,-0.2 0.275 121.3 107.1 -89.7 10.9 79.2 62.4 -95.8 48 84 A G E < -H 45 0B 0 -3,-2.6 -3,-2.2 -46,-0.1 2,-0.4 -0.628 51.3-164.9 -93.1 150.8 76.0 60.7 -94.5 49 85 A R E +HI 44 69B 103 20,-2.7 19,-3.2 -2,-0.2 20,-1.9 -0.990 15.8 156.5-134.1 141.8 73.4 58.9 -96.5 50 86 A G E -HI 43 67B 0 -7,-2.3 -7,-3.2 -2,-0.4 2,-0.3 -0.894 26.3-133.8-151.7-178.9 69.9 57.9 -95.6 51 87 A V E -HI 42 66B 24 15,-2.1 15,-2.9 -2,-0.3 2,-0.8 -0.998 32.3-104.5-146.1 143.1 66.4 57.0 -96.9 52 88 A F E + I 0 65B 1 -11,-2.5 -12,-2.6 -2,-0.3 13,-0.3 -0.575 39.6 174.0 -68.8 107.9 62.9 58.0 -95.9 53 88AA E E S+ 0 0 71 11,-2.3 2,-0.4 -2,-0.8 -1,-0.2 0.841 70.0 20.5 -83.4 -38.5 61.7 54.8 -94.1 54 89 A R E S+ I 0 64B 105 10,-1.7 10,-2.1 -3,-0.1 -1,-0.3 -0.978 70.2 163.2-131.7 143.4 58.4 56.3 -93.0 55 90 A S E + I 0 63B 24 -2,-0.4 2,-0.4 8,-0.2 8,-0.2 -0.874 11.1 177.9-164.6 129.8 56.6 59.3 -94.5 56 91 A V E + I 0 62B 54 6,-2.7 6,-2.0 -2,-0.3 -22,-0.4 -0.956 16.1 174.9-138.6 115.8 53.0 60.6 -94.3 57 94 A F + 0 0 11 171,-0.5 173,-0.3 -2,-0.4 2,-0.2 -0.833 54.6 25.5-169.9 131.1 52.0 63.9 -96.0 58 95 A P S S+ 0 0 8 0, 0.0 2,-2.2 0, 0.0 70,-0.2 0.452 121.7 38.5 -72.2-153.7 49.3 65.3 -96.4 59 100 A G B S+j 128 0C 22 68,-2.6 70,-2.7 -2,-0.2 2,-0.2 -0.506 136.7 11.9 84.0 -70.4 47.0 64.4 -93.6 60 101 A N S S- 0 0 59 -2,-2.2 70,-0.1 68,-0.2 71,-0.0 -0.543 74.7-140.0-118.1-174.8 50.0 64.5 -91.2 61 102 A D + 0 0 0 -2,-0.2 2,-0.3 -4,-0.2 112,-0.2 -0.472 54.0 125.5-150.2 69.3 53.4 65.9 -92.1 62 103 A A E + I 0 56B 4 -6,-2.0 -6,-2.7 -29,-0.3 2,-0.3 -0.943 25.9 164.6-134.0 152.2 55.8 63.4 -90.5 63 104 A A E -GI 32 55B 0 -31,-1.6 -31,-2.2 -2,-0.3 2,-0.4 -0.993 23.7-146.4-162.7 157.3 58.7 61.3 -91.6 64 105 A F E -GI 31 54B 0 -10,-2.1 -11,-2.3 -2,-0.3 -10,-1.7 -0.993 13.8-156.6-131.6 123.1 61.6 59.2 -90.3 65 106 A V E -GI 30 52B 0 -35,-3.0 -35,-2.1 -2,-0.4 2,-0.5 -0.897 10.6-150.3-101.5 124.3 64.9 59.0 -92.3 66 107 A R E -GI 29 51B 74 -15,-2.9 -15,-2.1 -2,-0.6 -37,-0.3 -0.820 17.3-123.9 -96.5 129.9 67.0 55.9 -91.6 67 108 A G E + I 0 50B 8 -39,-3.2 -17,-0.3 -2,-0.5 3,-0.1 -0.523 27.1 178.5 -73.7 136.5 70.7 56.3 -92.0 68 109 A T E S+ 0 0 72 -19,-3.2 2,-0.3 1,-0.4 -18,-0.2 0.596 71.9 12.8-108.5 -21.6 72.3 53.8 -94.4 69 110 A S E S- I 0 49B 48 -20,-1.9 -20,-2.7 1,-0.0 -1,-0.4 -0.942 122.1 -1.4-160.5 136.2 75.9 55.2 -94.0 70 111 A N S S+ 0 0 92 -2,-0.3 2,-0.6 -22,-0.2 -23,-0.1 0.878 70.5 153.5 54.4 50.5 77.8 57.5 -91.8 71 112 A F - 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