==== 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 12-JUL-10 3NWX . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 SYNTHETIC: YES; . AUTHOR V.Y.TORBEEV,S.B.H.KENT . 196 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10144.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 125 63.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 71 36.2 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 3.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 3.1 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 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 76 0, 0.0 198,-2.4 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 169.5 -12.0 14.7 -30.1 2 2 A Q E -A 198 0A 122 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.967 360.0-163.3-110.1 125.7 -8.4 14.5 -29.0 3 3 A I E -A 197 0A 28 194,-3.3 194,-3.3 -2,-0.5 2,-0.1 -0.940 5.3-156.2-113.5 117.8 -7.7 13.6 -25.4 4 4 A T - 0 0 63 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.359 16.2-131.7 -82.3 173.6 -4.3 14.3 -23.9 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.1 185,-0.1 0.166 74.1 109.2-122.1 18.6 -2.9 12.4 -21.0 6 6 A W S S+ 0 0 195 185,-0.1 2,-0.2 184,-0.1 -1,-0.1 0.863 97.0 18.1 -61.8 -34.2 -1.6 15.2 -18.7 7 7 A K S S- 0 0 138 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.791 113.9 -65.5-127.5 170.0 -4.6 14.3 -16.6 8 8 A R - 0 0 103 -2,-0.2 2,-1.9 1,-0.1 119,-0.1 -0.304 50.4-119.7 -57.4 133.6 -6.8 11.1 -16.4 9 9 A P + 0 0 1 0, 0.0 15,-2.7 0, 0.0 2,-0.3 -0.528 49.0 166.6 -81.4 81.6 -8.7 10.7 -19.6 10 10 A L E +D 23 0B 53 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.739 5.2 169.7 -99.5 133.8 -12.2 10.8 -18.0 11 11 A V E -D 22 0B 13 11,-2.8 11,-3.0 -2,-0.3 2,-0.3 -0.929 35.9 -97.7-137.2 164.5 -15.3 11.3 -20.2 12 12 A T E -D 21 0B 60 -2,-0.3 55,-2.3 9,-0.2 2,-0.3 -0.681 38.6-175.2 -83.3 140.7 -19.1 11.1 -19.9 13 13 A I E -DE 20 66B 1 7,-2.6 7,-2.5 -2,-0.3 2,-0.5 -0.959 19.3-141.8-130.2 149.7 -20.8 7.9 -20.9 14 14 A R E +DE 19 65B 124 51,-2.4 51,-2.2 -2,-0.3 2,-0.3 -0.972 33.1 155.1-111.8 127.1 -24.5 7.0 -21.1 15 15 A I E > -DE 18 64B 2 3,-2.3 3,-2.4 -2,-0.5 49,-0.1 -0.987 64.5 -0.1-150.4 132.1 -25.4 3.4 -20.1 16 16 A G T 3 S- 0 0 44 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.820 130.7 -54.7 62.1 32.2 -28.6 1.9 -18.8 17 17 A G T 3 S+ 0 0 77 1,-0.2 -1,-0.3 0, 0.0 2,-0.3 0.202 117.2 112.1 86.6 -12.4 -30.4 5.3 -19.0 18 18 A Q E < -D 15 0B 86 -3,-2.4 -3,-2.3 1,-0.0 2,-0.5 -0.653 62.9-135.7-111.2 150.2 -27.7 6.9 -16.9 19 19 A L E +D 14 0B 129 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.857 35.8 162.9 -99.3 130.2 -24.9 9.4 -17.2 20 20 A K E -D 13 0B 42 -7,-2.5 -7,-2.6 -2,-0.5 2,-0.4 -0.922 37.9-114.7-139.7 164.5 -21.6 8.4 -15.6 21 21 A E E -D 12 0B 109 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.852 38.4-178.5-101.3 139.7 -18.0 9.5 -15.8 22 22 A A E -D 11 0B 0 -11,-3.0 -11,-2.8 -2,-0.4 2,-0.5 -0.986 26.8-121.1-142.0 149.8 -15.5 6.9 -17.1 23 23 A L E -Df 10 84B 13 60,-3.4 62,-2.9 -2,-0.3 2,-0.7 -0.792 22.5-133.7 -86.6 123.5 -11.8 6.4 -17.8 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.5 -2,-0.5 62,-0.1 -0.721 33.5-175.6 -76.1 112.4 -10.7 5.6 -21.4 25 25 A D > - 0 0 19 60,-2.3 3,-1.7 -2,-0.7 62,-0.3 -0.888 28.4-177.2-126.2 101.5 -8.2 2.8 -20.7 26 26 A T T 3 S+ 0 0 0 -2,-0.5 -1,-0.1 1,-0.3 98,-0.1 0.624 87.6 64.1 -67.2 -15.7 -6.2 1.2 -23.5 27 27 A G T 3 S+ 0 0 22 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.383 87.4 84.8 -90.3 2.6 -4.8 -1.2 -20.9 28 28 A A < - 0 0 15 -3,-1.7 59,-3.1 57,-0.2 60,-0.2 -0.922 57.3-165.0-110.4 128.8 -8.2 -2.8 -20.3 29 29 A D S S+ 0 0 82 -2,-0.5 59,-1.3 57,-0.2 2,-0.2 0.856 78.1 35.0 -71.0 -33.0 -9.5 -5.6 -22.5 30 30 A D S S- 0 0 47 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.683 83.0-109.2-127.5 164.6 -13.0 -5.1 -21.2 31 31 A T - 0 0 0 43,-0.4 45,-3.0 -2,-0.2 2,-0.4 -0.850 30.8-169.0-102.6 131.1 -15.3 -2.4 -20.0 32 32 A V E -gH 76 84B 9 52,-2.1 52,-3.0 -2,-0.4 2,-0.3 -0.984 2.4-171.9-130.0 117.5 -16.1 -2.3 -16.2 33 33 A I E -g 77 0B 0 43,-3.1 45,-2.3 -2,-0.4 47,-0.2 -0.882 30.0-100.5-114.3 147.0 -18.9 -0.2 -14.6 34 34 A E - 0 0 83 -2,-0.3 -1,-0.1 1,-0.2 49,-0.0 -0.187 69.7 -56.0 -57.9 154.8 -19.7 0.5 -10.9 35 35 A E + 0 0 88 43,-0.4 2,-0.4 45,-0.2 -1,-0.2 0.048 66.8 178.2 -38.4 129.7 -22.5 -1.4 -9.3 36 36 A X - 0 0 5 -3,-0.2 2,-2.8 2,-0.1 -1,-0.1 -0.973 33.5-133.9-149.3 118.3 -25.6 -0.8 -11.4 37 37 A N + 0 0 156 -2,-0.4 -2,-0.1 0, 0.0 0, 0.0 -0.192 49.8 159.9 -73.1 49.6 -29.0 -2.3 -10.7 38 38 A L - 0 0 35 -2,-2.8 2,-0.2 1,-0.1 -2,-0.1 -0.300 36.5-131.9 -69.8 151.0 -29.5 -3.3 -14.4 39 39 A P + 0 0 113 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.570 58.6 87.2 -86.1 166.9 -31.9 -5.9 -15.7 40 40 A G S S- 0 0 40 -2,-0.2 2,-0.3 2,-0.0 19,-0.1 -0.994 78.2 -70.1 150.8-136.5 -30.7 -8.5 -18.2 41 41 A X - 0 0 195 -2,-0.3 19,-0.4 19,-0.1 2,-0.3 -0.914 52.6-173.4-156.9 138.2 -29.1 -11.9 -18.0 42 42 A W - 0 0 131 -2,-0.3 17,-0.2 17,-0.1 -2,-0.0 -0.894 23.2-143.4-143.7 164.8 -25.5 -12.4 -16.9 43 43 A K E -I 58 0B 106 15,-1.7 15,-2.4 -2,-0.3 2,-0.1 -0.989 32.9-111.6-126.0 137.3 -22.4 -14.7 -16.4 44 44 A P E +I 57 0B 108 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.411 40.1 171.4 -66.9 142.5 -19.9 -14.5 -13.6 45 45 A K E -I 56 0B 82 11,-1.8 11,-2.9 -2,-0.1 2,-0.4 -0.961 25.0-144.8-142.6 149.9 -16.3 -13.4 -14.5 46 46 A X E -I 55 0B 106 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.977 20.3-172.3-112.9 136.0 -13.2 -12.6 -12.5 47 47 A I E -I 54 0B 32 7,-2.3 7,-2.8 -2,-0.4 2,-0.3 -0.970 4.8-164.4-129.0 149.2 -11.0 -9.8 -13.9 48 48 A G E I 53 0B 43 -2,-0.4 5,-0.2 5,-0.3 -2,-0.0 -0.917 360.0 360.0-135.4 157.1 -7.7 -8.9 -12.6 49 49 A G 0 0 58 3,-2.1 3,-0.7 -2,-0.3 100,-0.1 -0.656 360.0 360.0-143.0 360.0 -5.1 -6.2 -12.7 50 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 51 51 A G 0 0 53 0, 0.0 2,-0.3 0, 0.0 102,-0.3 0.000 360.0 360.0 360.0 -37.5 -2.7 -6.8 -6.9 52 52 A G - 0 0 16 -3,-0.7 -3,-2.1 100,-0.3 2,-0.3 -0.991 360.0 -69.0 173.4-161.0 -5.7 -9.0 -7.6 53 53 A F E -I 48 0B 146 98,-0.4 2,-0.4 -2,-0.3 -5,-0.3 -0.887 22.7-155.8-122.6 145.5 -9.1 -9.9 -9.1 54 54 A I E -I 47 0B 35 -7,-2.8 -7,-2.3 -2,-0.3 2,-0.5 -0.953 22.6-123.8-117.1 151.1 -12.7 -8.7 -8.7 55 55 A K E +I 46 0B 157 -2,-0.4 2,-0.2 -9,-0.2 -9,-0.2 -0.784 38.1 177.3 -89.3 133.4 -15.8 -10.7 -9.4 56 56 A V E -I 45 0B 6 -11,-2.9 -11,-1.8 -2,-0.5 2,-0.6 -0.742 33.1-113.8-132.8 166.4 -18.1 -9.1 -11.9 57 57 A R E -IJ 44 77B 48 20,-2.5 20,-2.7 -2,-0.2 2,-0.6 -0.964 29.2-146.2-101.7 122.6 -21.4 -9.7 -13.8 58 58 A Q E +IJ 43 76B 34 -15,-2.4 -15,-1.7 -2,-0.6 2,-0.4 -0.844 19.1 179.9 -94.8 118.4 -20.9 -10.0 -17.5 59 59 A Y E - J 0 75B 10 16,-2.6 16,-2.8 -2,-0.6 3,-0.3 -0.949 14.7-144.7-115.0 138.1 -23.8 -8.6 -19.6 60 60 A D E + 0 0 76 -19,-0.4 14,-0.2 -2,-0.4 -19,-0.1 -0.591 67.4 15.5-105.5 166.0 -23.7 -8.6 -23.4 61 61 A Q E S+ 0 0 142 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.803 74.4 162.1 42.2 47.4 -25.0 -6.3 -26.2 62 62 A I E - J 0 73B 28 11,-2.4 11,-1.6 -3,-0.3 2,-0.2 -0.817 39.9-125.0 -93.4 123.3 -25.4 -3.3 -23.9 63 63 A P E - J 0 72B 82 0, 0.0 -47,-0.6 0, 0.0 2,-0.4 -0.486 33.1-179.4 -66.5 129.2 -25.7 0.1 -25.7 64 64 A V E -EJ 15 71B 2 7,-2.2 7,-1.4 -2,-0.2 2,-0.4 -0.973 15.4-157.0-134.5 120.6 -23.0 2.6 -24.4 65 65 A E E -EJ 14 70B 42 -51,-2.2 -51,-2.4 -2,-0.4 2,-0.5 -0.846 8.7-166.1 -96.8 130.6 -22.6 6.1 -25.7 66 66 A I E > S-EJ 13 69B 0 3,-2.7 3,-1.7 -2,-0.4 -53,-0.2 -0.950 73.8 -26.8-125.3 105.4 -19.1 7.6 -25.1 67 67 A X T 3 S- 0 0 56 -55,-2.3 -1,-0.1 -2,-0.5 -54,-0.1 0.876 128.7 -47.3 51.6 43.5 -18.9 11.3 -25.6 68 68 A G T 3 S+ 0 0 55 1,-0.2 2,-0.5 -56,-0.2 -1,-0.3 0.384 114.5 117.0 83.2 -3.7 -21.8 11.2 -28.0 69 69 A H E < - J 0 66B 72 -3,-1.7 -3,-2.7 0, 0.0 -1,-0.2 -0.890 61.7-131.0 -98.6 124.3 -20.4 8.2 -30.0 70 70 A K E + J 0 65B 147 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.463 32.6 163.5 -79.2 140.2 -22.6 5.0 -29.9 71 71 A A E - J 0 64B 9 -7,-1.4 -7,-2.2 -2,-0.2 2,-0.3 -0.877 16.8-162.3-141.1 170.4 -21.2 1.6 -29.1 72 72 A I E + J 0 63B 77 -2,-0.3 2,-0.3 -9,-0.3 -11,-0.1 -0.857 36.3 95.6-159.2 125.0 -22.7 -1.7 -28.1 73 73 A G E - 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