==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 14-JUL-10 3NXN . COMPND 2 MOLECULE: PROTEASE COVALENT DIMER; . SOURCE 2 SYNTHETIC: YES; . AUTHOR V.Y.TORBEEV,S.B.H.KENT . 202 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10434.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 63.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 5.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 36.1 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 . 6 3.0 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 . 23 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.0 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 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 RESIDUES PER ALPHA HELIX . 0 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 0 0 PARALLEL BRIDGES PER LADDER . 2 2 2 1 0 3 0 3 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 0 1 0 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 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 1 A P 0 0 89 0, 0.0 202,-1.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 137.5 12.0 15.0 29.2 2 2 A Q E -A 202 0A 99 200,-0.2 2,-0.5 198,-0.0 200,-0.2 -0.960 360.0-159.1-100.0 128.8 8.2 14.8 28.5 3 3 A I E -A 201 0A 31 198,-3.3 198,-2.7 -2,-0.5 2,-0.1 -0.957 2.3-150.7-115.2 119.2 7.7 13.9 24.8 4 4 A T - 0 0 63 -2,-0.5 3,-0.3 196,-0.2 196,-0.1 -0.356 13.2-132.8 -79.5 170.0 4.3 14.6 23.3 5 5 A L S S+ 0 0 1 194,-0.4 190,-0.2 1,-0.2 189,-0.1 0.156 73.3 109.0-118.4 20.1 3.0 12.5 20.4 6 6 A W S S+ 0 0 190 189,-0.1 2,-0.3 188,-0.1 -1,-0.2 0.854 94.2 20.6 -63.2 -35.9 1.8 15.1 17.9 7 7 A K S S- 0 0 165 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.788 112.9 -66.8-121.6 173.5 4.8 14.0 15.8 8 8 A R - 0 0 133 -2,-0.3 2,-1.9 1,-0.1 123,-0.1 -0.370 51.8-118.0 -58.4 131.8 6.9 10.8 15.7 9 9 A P + 0 0 3 0, 0.0 15,-2.8 0, 0.0 2,-0.4 -0.517 49.7 167.9 -75.7 77.4 8.9 10.6 19.0 10 10 A L E +D 23 0B 69 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.779 4.9 169.8-100.6 131.1 12.4 10.7 17.4 11 11 A V E -D 22 0B 16 11,-2.6 11,-2.6 -2,-0.4 2,-0.4 -0.874 36.3 -99.0-135.2 163.0 15.4 11.2 19.5 12 12 A T E -D 21 0B 82 -2,-0.3 55,-2.5 9,-0.2 2,-0.3 -0.692 39.5-176.1 -85.4 136.7 19.2 11.0 19.2 13 13 A I E -DE 20 66B 1 7,-2.7 7,-2.1 -2,-0.4 2,-0.5 -0.882 19.7-139.8-123.6 157.6 20.9 7.9 20.3 14 14 A R E +DE 19 65B 113 51,-2.4 51,-2.5 -2,-0.3 2,-0.3 -0.992 31.3 159.3-117.7 127.7 24.5 6.8 20.5 15 15 A I E > -DE 18 64B 2 3,-2.8 3,-2.3 -2,-0.5 49,-0.1 -0.990 65.0 -2.4-150.3 134.6 25.4 3.3 19.5 16 16 A G T 3 S- 0 0 58 47,-0.6 3,-0.1 -2,-0.3 21,-0.1 0.778 128.8 -58.4 55.1 32.3 28.7 1.7 18.4 17 17 A G T 3 S+ 0 0 73 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.298 117.3 113.2 82.7 -6.4 30.4 5.1 18.7 18 18 A Q E < -D 15 0B 95 -3,-2.3 -3,-2.8 0, 0.0 2,-0.5 -0.734 62.7-134.3-102.9 147.0 27.9 6.5 16.1 19 19 A L E +D 14 0B 125 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.877 35.3 162.0 -97.3 132.3 25.1 9.0 16.5 20 20 A K E -D 13 0B 51 -7,-2.1 -7,-2.7 -2,-0.5 2,-0.4 -0.842 38.7-111.0-141.4 166.7 21.7 8.2 15.0 21 21 A E E -D 12 0B 122 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.878 38.8-179.8-102.1 138.4 18.0 9.2 15.1 22 22 A A E -D 11 0B 0 -11,-2.6 -11,-2.6 -2,-0.4 2,-0.5 -0.986 27.0-121.8-142.3 151.1 15.6 6.6 16.6 23 23 A L E -Df 10 84B 15 60,-3.0 62,-3.1 -2,-0.3 2,-0.7 -0.794 22.7-132.1 -94.3 124.7 11.9 6.3 17.3 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.5 62,-0.2 -0.676 34.1-172.9 -77.2 112.9 10.8 5.6 20.9 25 25 A D > + 0 0 18 60,-2.8 3,-1.9 -2,-0.7 62,-0.3 -0.837 29.6 180.0-125.6 97.6 8.4 2.8 20.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 102,-0.1 0.657 88.3 62.5 -59.7 -22.2 6.2 1.4 23.2 27 27 A G T 3 S+ 0 0 22 85,-0.1 2,-0.5 100,-0.1 -1,-0.3 0.381 87.7 86.8 -84.6 -0.7 4.8 -1.1 20.6 28 28 A A < - 0 0 16 -3,-1.9 59,-3.2 57,-0.2 60,-0.2 -0.897 56.5-165.6-103.0 125.0 8.2 -2.7 20.1 29 29 A D S S+ 0 0 56 -2,-0.5 59,-1.0 57,-0.2 2,-0.2 0.862 78.7 30.2 -67.1 -38.5 9.3 -5.5 22.3 30 30 A D S S- 0 0 45 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.670 85.0-105.9-120.6 170.4 12.9 -5.2 21.0 31 31 A T - 0 0 0 43,-0.5 45,-2.7 -2,-0.2 2,-0.5 -0.874 31.8-167.2-105.8 130.0 15.3 -2.5 19.7 32 32 A V E -gH 76 84B 11 52,-2.0 52,-3.0 -2,-0.5 2,-0.3 -0.979 4.2-172.5-129.6 115.0 15.9 -2.6 15.9 33 33 A I E -g 77 0B 0 43,-2.8 45,-2.0 -2,-0.5 3,-0.2 -0.873 28.8-100.4-114.9 147.3 18.7 -0.6 14.4 34 34 A E - 0 0 77 -2,-0.3 -1,-0.1 1,-0.2 49,-0.0 -0.105 65.6 -59.3 -61.2 160.2 19.6 -0.1 10.7 35 35 A E S S+ 0 0 84 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.137 83.1 136.5 -51.0 126.9 22.3 -2.0 9.0 36 36 A X - 0 0 15 -3,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.928 54.8 -91.8-165.4 162.9 25.4 -1.2 11.0 37 37 A N + 0 0 141 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.837 35.3 168.8 -93.2 128.4 28.5 -3.0 12.4 38 38 A L - 0 0 11 -2,-0.5 39,-0.1 2,-0.1 -2,-0.0 -0.866 27.2-146.3-129.2 90.1 28.5 -4.4 16.0 39 39 A P + 0 0 122 0, 0.0 2,-0.2 0, 0.0 -23,-0.0 -0.367 57.3 89.1 -44.8 147.7 31.5 -6.6 16.4 40 40 A G S S- 0 0 41 19,-0.0 2,-0.3 2,-0.0 -2,-0.1 -0.664 87.3 -57.0 140.6 165.8 30.4 -9.4 18.8 41 41 A X - 0 0 201 -2,-0.2 19,-0.6 19,-0.1 2,-0.3 -0.612 61.6-173.9 -70.4 134.9 28.8 -12.9 18.7 42 42 A W E -I 59 0B 120 -2,-0.3 17,-0.2 17,-0.1 -2,-0.0 -0.896 15.6-155.3-128.2 157.5 25.4 -12.7 17.0 43 43 A K E -I 58 0B 133 15,-1.6 15,-2.9 -2,-0.3 2,-0.1 -0.992 27.3-105.5-131.9 150.5 22.5 -15.0 16.3 44 44 A P E +I 57 0B 81 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.404 41.6 169.3 -71.2 145.1 19.9 -15.0 13.6 45 45 A K E -I 56 0B 71 11,-2.1 11,-2.6 -2,-0.1 2,-0.4 -0.968 25.6-143.3-144.7 151.8 16.4 -13.9 14.5 46 46 A X E -I 55 0B 119 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.996 19.8-171.0-115.7 134.5 13.1 -13.1 12.6 47 47 A I E -I 54 0B 30 7,-2.3 7,-2.3 -2,-0.4 2,-0.3 -0.946 6.1-158.0-124.4 150.7 10.9 -10.3 13.9 48 48 A G E +I 53 0B 49 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.846 26.3 129.9-130.1 159.1 7.5 -9.4 12.7 49 49 A G E > -I 52 0B 31 3,-2.1 3,-2.0 -2,-0.3 104,-0.1 -0.843 67.2 -3.2-168.8-146.7 5.0 -6.7 12.6 50 50 A I T 3 S+ 0 0 22 1,-0.3 106,-0.6 -2,-0.2 103,-0.4 -0.312 130.8 15.9 -59.4 128.9 2.8 -5.1 9.9 51 51 A G T 3 S- 0 0 34 132,-0.3 2,-0.3 104,-0.2 -1,-0.3 0.161 122.3 -79.5 95.6 -18.5 3.5 -6.6 6.5 52 52 A G E < -I 49 0B 26 -3,-2.0 -3,-2.1 104,-0.2 2,-0.3 -0.944 66.1 -31.9 131.8-153.5 5.4 -9.6 7.8 53 53 A F E -I 48 0B 146 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.813 36.1-161.5-112.2 150.5 8.8 -10.6 9.1 54 54 A I E -I 47 0B 45 -7,-2.3 -7,-2.3 -2,-0.3 2,-0.4 -0.971 24.5-119.9-122.2 151.2 12.4 -9.5 8.5 55 55 A K E +I 46 0B 136 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.709 39.2 172.9 -85.0 136.5 15.6 -11.4 9.3 56 56 A V E -I 45 0B 4 -11,-2.6 -11,-2.1 -2,-0.4 2,-0.5 -0.865 33.4-113.4-137.8 164.6 17.9 -9.6 11.8 57 57 A R E -IJ 44 77B 57 20,-2.2 20,-2.6 -2,-0.3 2,-0.6 -0.955 27.8-141.4-103.6 125.8 21.1 -10.2 13.7 58 58 A Q E +IJ 43 76B 40 -15,-2.9 -15,-1.6 -2,-0.5 2,-0.4 -0.790 21.5 179.5 -92.2 114.4 20.8 -10.4 17.5 59 59 A Y E -IJ 42 75B 14 16,-2.7 16,-2.8 -2,-0.6 3,-0.3 -0.946 13.7-147.1-112.0 138.0 23.7 -8.8 19.5 60 60 A D E + 0 0 87 -19,-0.6 14,-0.2 -2,-0.4 -19,-0.1 -0.690 66.7 17.9-103.0 160.4 23.7 -8.8 23.2 61 61 A Q E S+ 0 0 129 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.851 74.9 161.5 54.2 44.8 25.1 -6.4 25.8 62 62 A I E - J 0 73B 20 11,-2.3 11,-2.0 -3,-0.3 2,-0.3 -0.821 38.7-127.8 -94.2 119.7 25.3 -3.5 23.4 63 63 A P E + J 0 72B 85 0, 0.0 -47,-0.6 0, 0.0 2,-0.4 -0.562 30.1 179.7 -66.6 130.3 25.6 -0.0 25.1 64 64 A V E -EJ 15 71B 2 7,-2.3 7,-1.4 -2,-0.3 2,-0.5 -0.984 15.3-155.4-133.9 119.4 22.9 2.5 23.7 65 65 A E E -EJ 14 70B 47 -51,-2.5 -51,-2.4 -2,-0.4 2,-0.5 -0.854 11.6-165.2 -97.6 127.3 22.7 6.1 25.0 66 66 A I E > S-EJ 13 69B 0 3,-2.8 3,-2.5 -2,-0.5 -53,-0.2 -0.972 72.0 -26.3-120.8 113.2 19.2 7.5 24.5 67 67 A X T 3 S- 0 0 47 -55,-2.5 -1,-0.1 -2,-0.5 -54,-0.1 0.899 129.0 -49.4 44.3 45.0 18.8 11.3 24.8 68 68 A G T 3 S+ 0 0 57 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.473 113.4 120.4 76.4 4.4 21.9 11.1 27.2 69 69 A H E < - J 0 66B 72 -3,-2.5 -3,-2.8 0, 0.0 2,-0.2 -0.898 61.8-128.9 -98.5 125.4 20.5 8.2 29.3 70 70 A K E + J 0 65B 147 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.516 33.9 165.8 -77.6 135.9 22.7 5.1 29.3 71 71 A A E - J 0 64B 8 -7,-1.4 -7,-2.3 -2,-0.2 2,-0.3 -0.898 15.8-164.4-137.6 164.5 21.2 1.7 28.5 72 72 A I E + J 0 63B 76 -2,-0.3 2,-0.3 -9,-0.3 -11,-0.1 -0.915 35.7 94.3-152.2 124.7 22.8 -1.7 27.7 73 73 A G E - 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