==== 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 13-JUL-10 3NXE . COMPND 2 MOLECULE: PROTEASE COVALENT DIMER; . SOURCE 2 SYNTHETIC: YES; . AUTHOR V.Y.TORBEEV,S.B.H.KENT . 203 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10048.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 63.1 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 . 71 35.0 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 . 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 . 19 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 7.9 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 . 3 1.5 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 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 3 0 0 3 1 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 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 73 0, 0.0 202,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 170.1 -2.9 6.2 34.5 2 2 A Q E -A 202 0A 111 200,-0.2 2,-0.5 201,-0.2 200,-0.2 -0.992 360.0-166.5-111.7 126.3 0.9 5.9 34.5 3 3 A I E -A 201 0A 33 198,-3.0 198,-2.6 -2,-0.5 2,-0.1 -0.941 6.8-155.4-121.8 124.3 2.0 2.8 32.6 4 4 A T - 0 0 74 -2,-0.5 3,-0.3 196,-0.2 196,-0.1 -0.405 18.9-127.4 -91.5 174.6 5.5 1.3 32.7 5 5 A L S S+ 0 0 1 194,-0.4 190,-0.2 1,-0.2 189,-0.1 0.170 74.4 108.4-121.9 23.5 6.9 -0.8 29.9 6 6 A W S S+ 0 0 176 189,-0.1 2,-0.3 188,-0.1 -1,-0.2 0.788 93.7 27.6 -66.3 -29.8 8.1 -4.0 31.6 7 7 A K S S- 0 0 175 -3,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.839 112.3 -74.6-122.2 167.0 5.1 -5.7 29.9 8 8 A R - 0 0 116 -2,-0.3 2,-2.4 1,-0.1 123,-0.1 -0.400 47.3-117.7 -62.1 136.4 3.2 -4.8 26.7 9 9 A P + 0 0 5 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.460 51.4 167.7 -79.2 68.6 1.0 -1.8 27.3 10 10 A L E +D 23 0B 71 -2,-2.4 2,-0.3 13,-0.2 13,-0.2 -0.678 6.2 173.1 -84.5 135.2 -2.2 -3.6 26.5 11 11 A V E -D 22 0B 19 11,-2.8 11,-2.5 -2,-0.4 2,-0.4 -0.936 34.0-106.3-137.1 158.3 -5.5 -1.9 27.4 12 12 A T E -D 21 0B 83 -2,-0.3 55,-2.3 9,-0.2 2,-0.3 -0.730 37.6-175.9 -84.2 136.3 -9.2 -2.5 26.9 13 13 A I E -DE 20 66B 2 7,-2.9 7,-2.3 -2,-0.4 2,-0.5 -0.873 20.4-141.0-126.0 157.4 -10.9 -0.3 24.3 14 14 A R E +DE 19 65B 118 51,-2.2 51,-2.4 -2,-0.3 2,-0.3 -0.997 28.2 166.0-120.7 121.8 -14.5 -0.1 23.3 15 15 A I E > S-DE 18 64B 3 3,-2.2 3,-2.0 -2,-0.5 49,-0.1 -0.991 71.4 -7.5-141.4 127.8 -15.1 0.4 19.5 16 16 A G T 3 S- 0 0 66 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.594 129.6 -58.2 57.6 16.4 -18.5 -0.0 17.8 17 17 A G T 3 S+ 0 0 55 1,-0.3 2,-0.5 0, 0.0 -1,-0.3 0.286 114.6 117.3 96.7 -9.6 -19.8 -1.4 21.1 18 18 A Q E < -D 15 0B 100 -3,-2.0 -3,-2.2 0, 0.0 2,-0.3 -0.811 61.5-135.8 -96.6 129.5 -17.2 -4.2 21.2 19 19 A L E +D 14 0B 121 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.634 34.3 168.7 -76.6 133.7 -14.6 -4.6 23.9 20 20 A K E -D 13 0B 30 -7,-2.3 -7,-2.9 -2,-0.3 2,-0.4 -0.936 34.0-120.3-138.2 160.3 -11.2 -5.3 22.4 21 21 A E E +D 12 0B 121 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.858 37.7 173.8 -96.8 141.0 -7.6 -5.5 23.7 22 22 A A E -D 11 0B 1 -11,-2.5 -11,-2.8 -2,-0.4 2,-0.5 -0.987 30.4-116.4-149.2 155.5 -5.1 -3.1 22.0 23 23 A L E -Df 10 84B 6 60,-3.1 62,-2.8 -2,-0.3 2,-0.7 -0.806 24.6-127.2 -92.7 129.0 -1.5 -2.0 22.4 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.5 62,-0.2 -0.678 37.8-170.7 -74.7 111.9 -0.7 1.7 23.2 25 25 A D > + 0 0 0 60,-3.1 3,-1.7 -2,-0.7 62,-0.3 -0.811 29.2 177.8-123.6 96.4 1.8 2.3 20.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 102,-0.1 0.703 85.6 62.3 -66.3 -19.6 3.8 5.4 20.1 27 27 A G T 3 S+ 0 0 19 85,-0.1 2,-0.5 100,-0.1 -1,-0.3 0.384 89.0 86.6 -85.8 2.7 5.5 4.1 17.0 28 28 A A < - 0 0 10 -3,-1.7 59,-2.9 57,-0.2 60,-0.2 -0.911 58.4-162.9-105.2 125.9 2.3 4.0 15.1 29 29 A D S S+ 0 0 50 -2,-0.5 59,-1.4 57,-0.2 2,-0.2 0.870 79.0 29.5 -64.9 -38.2 1.0 7.0 13.2 30 30 A D S S- 0 0 61 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.718 83.9-105.0-127.2 163.0 -2.5 5.5 13.1 31 31 A T - 0 0 1 43,-0.5 45,-2.6 -2,-0.2 2,-0.4 -0.850 36.2-172.3 -94.0 125.4 -4.9 3.2 14.9 32 32 A V E -gH 76 84B 6 52,-1.8 52,-2.9 -2,-0.5 2,-0.3 -0.983 2.8-175.9-128.8 125.3 -5.2 -0.3 13.3 33 33 A I E -g 77 0B 0 43,-2.9 45,-2.5 -2,-0.4 47,-0.2 -0.887 31.6 -98.8-124.6 145.9 -7.7 -2.9 14.5 34 34 A E - 0 0 81 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.094 67.5 -58.6 -55.6 162.7 -8.3 -6.5 13.3 35 35 A E S S+ 0 0 131 43,-0.1 2,-0.3 42,-0.1 -1,-0.2 -0.158 79.6 135.0 -51.1 130.3 -11.1 -7.2 10.8 36 36 A X - 0 0 19 -3,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.910 55.4 -96.8-164.3 166.2 -14.4 -6.2 12.2 37 37 A N - 0 0 148 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.827 35.3-176.1 -99.9 131.0 -17.4 -4.3 10.8 38 38 A L - 0 0 15 -2,-0.5 2,-1.6 2,-0.1 -2,-0.0 -0.945 32.8-109.6-123.2 152.4 -17.7 -0.5 11.4 39 39 A P S S+ 0 0 114 0, 0.0 2,-0.3 0, 0.0 -2,-0.0 -0.572 75.5 57.3 -96.8 84.4 -20.7 1.5 10.4 40 40 A G S S- 0 0 43 -2,-1.6 2,-0.5 19,-0.0 -2,-0.1 -0.987 87.9 -65.2-171.5-173.9 -19.7 3.8 7.5 41 41 A X - 0 0 224 -2,-0.3 19,-0.4 19,-0.1 2,-0.3 -0.779 55.6-170.0 -81.2 129.6 -18.3 4.4 4.1 42 42 A W - 0 0 124 -2,-0.5 17,-0.2 17,-0.1 15,-0.0 -0.695 11.5-145.8-114.2 170.5 -14.7 3.4 4.3 43 43 A K E -I 58 0B 90 15,-1.2 15,-2.9 -2,-0.3 2,-0.2 -0.995 24.5-106.7-133.5 143.4 -12.0 3.9 1.8 44 44 A P E +I 57 0B 99 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.508 42.5 169.2 -69.5 138.4 -9.1 1.6 0.9 45 45 A K E -I 56 0B 86 11,-2.3 11,-2.7 -2,-0.2 2,-0.4 -0.888 27.0-135.5-137.0 159.7 -5.6 2.5 2.1 46 46 A X E -I 55 0B 115 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.971 24.0-178.9-115.7 138.8 -2.2 0.9 2.3 47 47 A I E -I 54 0B 33 7,-2.2 7,-2.6 -2,-0.4 2,-0.3 -0.953 10.1-145.0-133.9 161.3 -0.0 1.2 5.5 48 48 A G E +I 53 0B 50 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.791 18.5 167.0-131.8 161.3 3.4 -0.2 6.3 49 49 A G E > -I 52 0B 37 3,-1.9 3,-1.3 -2,-0.3 104,-0.1 -0.773 61.8 -56.4-151.5-162.7 5.5 -1.5 9.0 50 50 A I T 3 S+ 0 0 12 1,-0.2 3,-0.1 -2,-0.2 107,-0.1 0.808 131.2 42.3 -59.2 -29.6 8.8 -3.3 9.5 51 51 A G T 3 S- 0 0 22 1,-0.3 2,-0.3 105,-0.2 -1,-0.2 0.334 119.8 -84.6-107.7 7.4 7.8 -6.2 7.2 52 52 A G E < -I 49 0B 25 -3,-1.3 -3,-1.9 104,-0.1 2,-0.3 -0.863 61.0 -38.1 130.0-155.8 6.1 -4.4 4.4 53 53 A F E -I 48 0B 146 -2,-0.3 2,-0.3 102,-0.2 -5,-0.2 -0.787 39.0-169.4-112.7 149.7 2.7 -3.1 3.5 54 54 A I E -I 47 0B 32 -7,-2.6 -7,-2.2 -2,-0.3 2,-0.4 -0.919 25.5-115.9-131.4 157.5 -0.9 -4.2 4.1 55 55 A K E +I 46 0B 159 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.783 39.0 173.3 -93.1 132.6 -4.3 -3.1 2.7 56 56 A V E -I 45 0B 6 -11,-2.7 -11,-2.3 -2,-0.4 2,-0.5 -0.852 32.1-117.0-132.0 166.6 -6.7 -1.7 5.2 57 57 A R E -IJ 44 77B 49 20,-2.4 20,-2.6 -2,-0.3 2,-0.6 -0.960 28.6-142.1-104.7 126.4 -10.2 0.0 5.3 58 58 A Q E -IJ 43 76B 25 -15,-2.9 -15,-1.2 -2,-0.5 2,-0.4 -0.806 17.3-175.7 -94.7 124.1 -10.2 3.5 6.6 59 59 A Y E - J 0 75B 6 16,-2.8 16,-2.6 -2,-0.6 3,-0.3 -0.973 12.5-152.4-111.9 134.2 -13.1 4.7 8.8 60 60 A D E + 0 0 72 -19,-0.4 14,-0.2 -2,-0.4 13,-0.1 -0.692 66.8 15.2-106.0 154.9 -13.3 8.3 9.9 61 61 A Q E S+ 0 0 162 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.864 77.5 161.2 58.6 43.8 -14.8 9.9 13.0 62 62 A I E - J 0 73B 14 11,-2.7 11,-2.1 -3,-0.3 -1,-0.2 -0.834 39.7-126.0 -95.7 124.1 -15.3 6.6 14.9 63 63 A P E + J 0 72B 86 0, 0.0 -47,-0.6 0, 0.0 2,-0.4 -0.512 33.0 178.1 -68.2 137.0 -15.8 6.9 18.7 64 64 A V E -EJ 15 71B 4 7,-2.7 7,-1.8 -2,-0.2 2,-0.5 -0.981 18.9-152.5-140.0 128.7 -13.3 4.8 20.6 65 65 A E E -EJ 14 70B 46 -51,-2.4 -51,-2.2 -2,-0.4 2,-0.6 -0.889 12.3-163.1-104.4 126.0 -13.1 4.7 24.5 66 66 A I E > S-EJ 13 69B 0 3,-3.2 3,-2.2 -2,-0.5 -53,-0.2 -0.937 73.4 -31.7-117.6 109.2 -9.5 3.8 25.6 67 67 A X T 3 S- 0 0 51 -55,-2.3 -1,-0.2 -2,-0.6 -54,-0.1 0.888 127.8 -46.8 38.2 47.6 -9.4 2.7 29.1 68 68 A G T 3 S+ 0 0 48 1,-0.3 2,-0.4 -56,-0.2 -1,-0.3 0.428 114.0 118.0 84.8 -3.9 -12.3 4.9 29.8 69 69 A H E < - 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