==== 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 10-JUL-10 3NWQ . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 SYNTHETIC: YES; . AUTHOR V.Y.TORBEEV,S.B.H KENT . 197 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10056.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 123 62.4 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 . 70 35.5 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 . 6 3.0 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 . 21 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.1 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 3 0 0 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 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 81 0, 0.0 198,-2.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 161.0 11.7 15.0 29.5 2 2 A Q E -A 198 0A 123 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.945 360.0-162.7-110.4 134.2 8.1 14.8 28.3 3 3 A I E -A 197 0A 33 194,-3.0 194,-2.6 -2,-0.4 2,-0.1 -0.967 5.9-153.3-122.1 119.9 7.4 13.9 24.6 4 4 A T - 0 0 66 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.302 15.1-131.1 -82.0 173.0 4.1 14.6 23.1 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.1 185,-0.1 0.163 73.5 108.5-120.7 19.2 2.7 12.5 20.2 6 6 A W S S+ 0 0 184 185,-0.1 2,-0.3 184,-0.1 -1,-0.1 0.831 94.6 22.2 -65.5 -32.0 1.5 15.2 17.7 7 7 A K S S- 0 0 172 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.805 113.2 -69.4-126.2 167.5 4.5 14.1 15.5 8 8 A R - 0 0 143 -2,-0.3 2,-1.9 1,-0.1 119,-0.1 -0.382 51.7-116.4 -60.2 138.7 6.5 10.9 15.5 9 9 A P + 0 0 4 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.525 49.4 169.4 -80.2 81.5 8.6 10.6 18.7 10 10 A L E +D 23 0B 71 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.799 3.9 171.1 -97.9 130.5 12.0 10.7 17.1 11 11 A V E -D 22 0B 16 11,-2.7 11,-2.4 -2,-0.4 2,-0.4 -0.860 35.7 -98.4-132.7 168.7 15.1 11.2 19.3 12 12 A T E -D 21 0B 83 -2,-0.3 55,-2.4 9,-0.2 2,-0.3 -0.746 39.4-176.8 -87.6 134.9 18.9 11.0 19.0 13 13 A I E -DE 20 66B 0 7,-2.9 7,-2.6 -2,-0.4 2,-0.4 -0.900 18.5-143.7-123.6 155.6 20.6 7.8 20.0 14 14 A R E +DE 19 65B 102 51,-2.4 51,-2.2 -2,-0.3 2,-0.3 -0.994 30.2 157.6-119.2 125.5 24.3 6.8 20.2 15 15 A I E > -DE 18 64B 2 3,-2.6 3,-2.7 -2,-0.4 49,-0.1 -0.986 64.7 -1.7-148.1 134.8 25.2 3.3 19.3 16 16 A G T 3 S- 0 0 56 47,-0.6 22,-0.1 -2,-0.3 3,-0.1 0.687 130.9 -55.5 62.1 20.5 28.5 1.7 18.2 17 17 A G T 3 S+ 0 0 71 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.233 116.7 112.0 95.3 -7.6 30.1 5.1 18.3 18 18 A Q E < -D 15 0B 111 -3,-2.7 -3,-2.6 0, 0.0 2,-0.5 -0.737 61.3-137.3-108.7 144.5 27.5 6.6 15.9 19 19 A L E +D 14 0B 131 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.869 35.9 162.2 -95.5 130.7 24.7 9.2 16.4 20 20 A K E -D 13 0B 33 -7,-2.6 -7,-2.9 -2,-0.5 2,-0.4 -0.885 38.8-111.1-139.8 165.3 21.4 8.3 14.8 21 21 A E E +D 12 0B 127 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.854 39.1 177.5 -97.1 138.1 17.7 9.2 14.9 22 22 A A E -D 11 0B 1 -11,-2.4 -11,-2.7 -2,-0.4 2,-0.5 -0.985 28.1-119.7-141.8 155.7 15.3 6.6 16.2 23 23 A L E -Df 10 84B 15 60,-3.1 62,-3.0 -2,-0.3 2,-0.8 -0.782 22.2-131.6 -94.8 130.2 11.6 6.2 16.9 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.5 62,-0.2 -0.721 32.3-174.2 -80.8 116.0 10.4 5.5 20.5 25 25 A D > - 0 0 3 60,-2.8 3,-2.1 -2,-0.8 62,-0.3 -0.862 24.8-178.2-123.3 98.9 8.0 2.6 19.9 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.677 88.6 63.4 -67.3 -13.5 6.0 1.3 22.9 27 27 A G T 3 S+ 0 0 1 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.284 87.8 86.8 -91.6 9.3 4.5 -1.2 20.4 28 28 A A < - 0 0 0 -3,-2.1 59,-3.1 57,-0.2 60,-0.2 -0.946 56.7-165.5-110.8 125.0 8.0 -2.8 19.9 29 29 A D S S+ 0 0 25 -2,-0.5 59,-1.2 57,-0.2 2,-0.2 0.858 78.9 30.1 -66.8 -34.6 9.2 -5.5 22.2 30 30 A D S S- 0 0 38 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.683 84.5-106.1-127.2 169.8 12.8 -5.1 20.9 31 31 A T - 0 0 0 43,-0.5 45,-2.6 -2,-0.2 2,-0.5 -0.865 31.1-168.2-105.6 129.2 15.1 -2.5 19.4 32 32 A V E -gH 76 84B 1 52,-1.9 52,-3.1 -2,-0.4 2,-0.3 -0.981 3.1-168.3-128.1 121.4 15.8 -2.6 15.7 33 33 A I E -g 77 0B 0 43,-3.0 45,-2.1 -2,-0.5 47,-0.2 -0.846 28.5-101.8-115.7 145.0 18.5 -0.6 14.0 34 34 A E - 0 0 62 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.174 67.8 -62.3 -57.3 156.2 19.2 0.1 10.3 35 35 A E S S+ 0 0 107 43,-0.3 43,-0.2 45,-0.2 -2,-0.1 0.414 74.8 152.7 -0.1-117.3 22.0 -1.9 8.9 36 36 A X - 0 0 14 41,-0.1 -3,-0.1 -20,-0.0 -20,-0.0 0.756 45.5-119.2 76.3 127.3 25.2 -0.9 10.7 37 37 A N + 0 0 144 -21,-0.0 -21,-0.0 40,-0.0 40,-0.0 0.810 45.1 160.5 -45.5-107.4 28.3 -3.1 11.2 38 38 A L - 0 0 31 -22,-0.1 24,-0.0 1,-0.1 39,-0.0 0.078 35.7 -31.7 80.9 155.6 28.9 -3.6 14.9 39 39 A P - 0 0 86 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 0.741 66.9 -71.7 -11.6-134.9 30.9 -6.2 16.9 40 40 A G S S+ 0 0 71 1,-0.3 2,-0.3 0, 0.0 -2,-0.0 0.148 97.2 38.8-146.4 11.7 32.1 -9.8 16.9 41 41 A X + 0 0 152 19,-0.1 -1,-0.3 2,-0.0 19,-0.3 -0.861 53.4 158.2-165.1 143.4 29.2 -12.0 17.5 42 42 A W - 0 0 136 -2,-0.3 17,-0.2 17,-0.1 15,-0.0 -0.973 25.3-138.0-151.3 161.9 25.6 -12.3 16.5 43 43 A K E -I 58 0B 103 15,-1.7 15,-3.1 -2,-0.3 2,-0.1 -0.979 30.3-110.9-122.1 143.1 22.7 -14.8 16.2 44 44 A P E +I 57 0B 108 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.412 43.2 166.5 -70.0 146.7 20.1 -14.9 13.4 45 45 A K E -I 56 0B 77 11,-1.9 11,-2.7 -2,-0.1 2,-0.4 -0.970 27.7-141.0-151.4 156.8 16.5 -13.9 14.2 46 46 A X E -I 55 0B 103 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.986 19.4-171.3-121.7 138.8 13.3 -13.0 12.4 47 47 A I E -I 54 0B 7 7,-2.4 7,-2.5 -2,-0.4 2,-0.3 -0.978 7.1-148.3-133.6 149.6 11.0 -10.3 13.7 48 48 A G E I 53 0B 3 -2,-0.4 5,-0.2 5,-0.2 -2,-0.0 -0.875 360.0 360.0-122.1 155.2 7.6 -9.4 12.5 49 49 A G 0 0 14 3,-2.5 3,-1.5 -2,-0.3 100,-0.1 -0.766 360.0 360.0-145.3 360.0 5.4 -6.4 12.2 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 42 0, 0.0 2,-0.3 0, 0.0 102,-0.2 0.000 360.0 360.0 360.0 -37.2 3.4 -6.5 6.7 52 52 A G - 0 0 26 -3,-1.5 -3,-2.5 100,-0.2 2,-0.3 -0.956 360.0 -38.0 135.2-157.9 5.4 -9.6 7.6 53 53 A F E -I 48 0B 138 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.778 36.0-162.2-112.9 155.8 8.8 -10.6 8.9 54 54 A I E -I 47 0B 39 -7,-2.5 -7,-2.4 -2,-0.3 2,-0.4 -0.945 25.6-114.5-129.1 154.9 12.4 -9.5 8.2 55 55 A K E +I 46 0B 150 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.715 40.5 175.3 -88.0 134.0 15.7 -11.2 9.0 56 56 A V E -I 45 0B 7 -11,-2.7 -11,-1.9 -2,-0.4 2,-0.5 -0.854 32.2-119.5-135.9 166.2 17.9 -9.5 11.5 57 57 A R E -IJ 44 77B 72 20,-2.4 20,-2.6 -2,-0.3 2,-0.6 -0.962 27.3-142.5-106.4 120.7 21.2 -10.0 13.4 58 58 A Q E -IJ 43 76B 35 -15,-3.1 -15,-1.7 -2,-0.5 2,-0.4 -0.785 19.8-177.7 -88.7 120.0 20.9 -10.1 17.1 59 59 A Y E - J 0 75B 10 16,-2.9 16,-2.7 -2,-0.6 3,-0.3 -0.948 13.1-149.1-112.4 134.4 23.8 -8.4 19.0 60 60 A D E + 0 0 39 -2,-0.4 14,-0.2 -19,-0.3 -19,-0.1 -0.728 66.5 16.4-105.4 156.8 23.8 -8.5 22.9 61 61 A Q E S+ 0 0 132 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.870 75.2 159.8 55.8 47.4 25.1 -6.1 25.5 62 62 A I E - J 0 73B 11 11,-2.7 11,-2.1 -3,-0.3 -1,-0.2 -0.869 41.6-124.4 -97.1 123.2 25.4 -3.2 23.1 63 63 A P E - J 0 72B 87 0, 0.0 -47,-0.6 0, 0.0 2,-0.4 -0.506 31.4-176.9 -64.2 133.4 25.5 0.2 24.9 64 64 A V E -EJ 15 71B 2 7,-2.5 7,-1.1 -2,-0.2 2,-0.5 -0.959 13.3-157.9-136.5 116.8 22.8 2.6 23.6 65 65 A E E -EJ 14 70B 45 -51,-2.2 -51,-2.4 -2,-0.4 2,-0.5 -0.854 11.3-167.7 -94.9 125.3 22.5 6.2 24.8 66 66 A I E > S-EJ 13 69B 0 3,-2.9 3,-2.4 -2,-0.5 -53,-0.2 -0.959 70.3 -25.1-120.8 114.3 19.0 7.5 24.2 67 67 A X T 3 S- 0 0 49 -55,-2.4 -1,-0.2 -2,-0.5 -54,-0.1 0.868 128.8 -48.7 49.6 37.9 18.4 11.3 24.7 68 68 A G T 3 S+ 0 0 59 1,-0.3 2,-0.5 -56,-0.2 -1,-0.3 0.439 115.0 119.0 85.4 -3.4 21.4 11.3 27.0 69 69 A H E < - J 0 66B 66 -3,-2.4 -3,-2.9 1,-0.0 -1,-0.3 -0.859 62.2-128.5 -98.3 126.8 20.3 8.4 29.1 70 70 A K E + J 0 65B 143 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.498 34.5 163.5 -77.4 136.9 22.5 5.3 29.1 71 71 A A E - J 0 64B 9 -7,-1.1 -7,-2.5 -2,-0.2 2,-0.3 -0.911 17.0-163.5-140.8 163.1 21.1 1.8 28.3 72 72 A I E + J 0 63B 76 -2,-0.3 2,-0.3 -9,-0.3 -11,-0.1 -0.916 36.4 96.0-153.7 125.1 22.7 -1.5 27.4 73 73 A G E - 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