==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 19-SEP-08 3EKW . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HIV-1 M:B_ARV2/SF2; . AUTHOR M.PRABU-JEYABALAN,N.M.KING,R.M.BANDARANAYAKE . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9393.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 125 62.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 71 35.7 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 . 23 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.0 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 3 2 0 0 2 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 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 74 0, 0.0 198,-2.3 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 169.2 27.6 6.3 -3.5 2 2 A Q E -A 198 0A 125 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.959 360.0-162.0-106.0 131.2 23.8 5.8 -3.1 3 3 A I E -A 197 0A 30 194,-3.2 194,-2.7 -2,-0.5 2,-0.1 -0.966 2.7-152.8-120.8 121.4 23.0 2.8 -1.0 4 4 A T - 0 0 72 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.326 13.3-132.9 -85.5 173.6 19.5 1.2 -1.1 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.1 185,-0.1 0.141 73.4 105.3-123.0 17.3 18.0 -0.7 1.8 6 6 A W S S+ 0 0 188 185,-0.1 2,-0.3 184,-0.1 -1,-0.1 0.732 96.6 27.5 -70.4 -20.7 16.6 -4.0 0.4 7 7 A K S S- 0 0 66 -3,-0.2 0, 0.0 3,-0.0 0, 0.0 -0.881 113.6 -73.7-125.5 167.1 19.6 -5.6 2.0 8 8 A R - 0 0 126 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.388 48.4-117.6 -57.9 133.4 21.6 -4.6 5.0 9 9 A P + 0 0 3 0, 0.0 15,-2.8 0, 0.0 2,-0.4 -0.492 52.2 166.3 -77.1 73.4 23.8 -1.6 4.1 10 10 A I E +D 23 0B 71 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.728 7.2 173.5 -90.9 133.6 27.0 -3.4 4.8 11 11 A V E -D 22 0B 13 11,-2.7 11,-2.5 -2,-0.4 2,-0.4 -0.941 34.4-101.8-136.5 160.3 30.2 -1.8 3.5 12 12 A T E -D 21 0B 63 -2,-0.3 55,-1.9 9,-0.2 2,-0.3 -0.684 37.1-170.6 -82.8 136.5 34.0 -2.5 3.8 13 13 A I E -DE 20 66B 2 7,-3.4 7,-2.4 -2,-0.4 2,-0.4 -0.877 13.7-145.7-122.1 157.5 35.9 -0.4 6.2 14 14 A R E +DE 19 65B 132 51,-2.3 51,-2.7 -2,-0.3 2,-0.4 -0.995 24.5 164.2-126.3 126.2 39.7 -0.1 6.8 15 15 A I E > S-DE 18 64B 1 3,-2.6 3,-2.6 -2,-0.4 49,-0.1 -0.991 71.6 -9.0-145.5 126.8 41.0 0.5 10.3 16 16 A G T 3 S- 0 0 64 47,-0.5 3,-0.1 -2,-0.4 48,-0.1 0.777 128.3 -58.0 54.1 30.0 44.6 0.1 11.4 17 17 A G T 3 S+ 0 0 45 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.486 114.3 120.5 79.6 2.9 45.4 -1.6 8.1 18 18 A Q E < -D 15 0B 109 -3,-2.6 -3,-2.6 2,-0.0 2,-0.4 -0.838 56.9-139.8-103.9 136.3 42.7 -4.2 8.8 19 19 A L E +D 14 0B 123 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.831 30.0 164.1 -97.9 132.4 39.7 -4.7 6.5 20 20 A K E -D 13 0B 49 -7,-2.4 -7,-3.4 -2,-0.4 2,-0.4 -0.931 35.5-118.0-140.8 161.1 36.3 -5.4 8.1 21 21 A E E +D 12 0B 108 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.831 37.0 177.4 -98.0 141.0 32.6 -5.3 7.1 22 22 A A E -D 11 0B 2 -11,-2.5 -11,-2.7 -2,-0.4 2,-0.5 -0.996 28.6-116.2-148.2 153.0 30.3 -2.9 8.9 23 23 A L E -Df 10 84B 10 60,-2.7 62,-3.1 -2,-0.3 2,-0.7 -0.733 22.5-131.3 -90.2 124.2 26.7 -1.8 8.9 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.5 62,-0.2 -0.674 36.4-171.3 -75.0 114.1 25.9 1.9 8.1 25 25 A D > + 0 0 0 60,-2.9 3,-1.8 -2,-0.7 62,-0.3 -0.817 30.2 176.2-127.5 92.0 23.6 2.6 11.0 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.703 85.7 63.3 -69.4 -16.9 21.5 5.8 11.2 27 27 A G T 3 S+ 0 0 14 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.297 89.1 85.4 -86.4 9.5 19.9 4.4 14.4 28 28 A A < - 0 0 14 -3,-1.8 59,-3.2 57,-0.2 60,-0.2 -0.956 55.4-166.1-118.1 123.6 23.3 4.4 16.3 29 29 A D S S+ 0 0 58 -2,-0.5 59,-1.1 57,-0.2 2,-0.2 0.866 80.3 37.0 -64.4 -38.8 24.7 7.4 18.1 30 30 A D S S- 0 0 47 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.682 82.3-113.0-118.7 165.0 28.1 5.7 18.2 31 31 A T - 0 0 0 43,-0.4 45,-2.7 -2,-0.2 2,-0.4 -0.879 33.9-174.2-100.4 128.2 30.3 3.4 16.2 32 32 A V E -gH 76 84B 6 52,-1.8 52,-3.0 -2,-0.5 2,-0.3 -0.989 2.6-176.6-132.8 119.2 30.8 -0.1 17.7 33 33 A L E -g 77 0B 0 43,-2.8 45,-2.2 -2,-0.4 47,-0.2 -0.847 32.7 -96.2-115.2 154.4 33.2 -2.8 16.3 34 34 A E - 0 0 96 -2,-0.3 -1,-0.1 43,-0.2 50,-0.0 -0.118 69.3 -55.9 -58.4 159.7 33.8 -6.4 17.4 35 35 A E S S+ 0 0 113 43,-0.3 2,-0.3 42,-0.1 -1,-0.2 -0.080 77.9 139.5 -42.4 129.6 36.7 -7.1 19.7 36 36 A M - 0 0 22 -3,-0.2 2,-0.6 2,-0.0 -3,-0.1 -0.954 53.0-101.0-166.4 162.1 40.0 -5.9 18.4 37 37 A N + 0 0 148 -2,-0.3 -2,-0.0 40,-0.0 0, 0.0 -0.840 39.1 177.6 -96.6 122.1 43.2 -4.2 19.6 38 38 A L - 0 0 20 -2,-0.6 -2,-0.0 2,-0.1 39,-0.0 -0.895 32.1 -94.0-121.5 156.6 43.4 -0.5 18.9 39 39 A P - 0 0 99 0, 0.0 -1,-0.0 0, 0.0 -23,-0.0 -0.266 69.6 -9.6 -75.9 149.5 46.2 1.8 20.0 40 40 A G S S+ 0 0 62 19,-0.1 -2,-0.1 2,-0.0 0, 0.0 -0.080 98.5 6.5 85.0-169.9 46.6 3.9 23.0 41 41 A K - 0 0 95 19,-0.0 19,-0.4 18,-0.0 2,-0.3 -0.243 59.4-178.9 -48.2 130.0 44.4 5.1 25.9 42 42 A W - 0 0 127 17,-0.1 17,-0.2 15,-0.0 -2,-0.0 -0.983 13.9-151.5-132.5 154.5 41.0 3.5 26.1 43 43 A K E -I 58 0B 47 15,-1.5 15,-3.2 -2,-0.3 2,-0.2 -0.964 24.1-116.6-118.0 133.0 38.2 4.1 28.6 44 44 A P E +I 57 0B 78 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.507 41.4 179.7 -64.0 140.0 35.6 1.6 29.6 45 45 A K E -I 56 0B 66 11,-2.5 11,-3.1 -2,-0.2 2,-0.4 -0.975 23.7-138.8-142.5 149.7 32.1 2.8 28.6 46 46 A M E -I 55 0B 94 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.954 21.6-175.2-110.5 132.4 28.5 1.4 28.9 47 47 A I E -I 54 0B 17 7,-2.4 7,-2.5 -2,-0.4 2,-0.4 -0.869 8.2-150.0-124.8 160.6 26.2 1.8 25.9 48 48 A V E +I 53 0B 87 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.982 28.9 128.1-137.5 141.3 22.5 0.8 25.7 49 49 A G E > -I 52 0B 22 3,-1.8 3,-2.0 -2,-0.4 2,-0.2 -0.766 67.2 -21.2-158.5-152.7 20.0 -0.3 23.1 50 50 A I T 3 S+ 0 0 9 151,-0.3 101,-2.3 1,-0.3 102,-0.5 -0.489 131.0 28.6 -67.9 135.8 17.5 -3.1 22.6 51 51 A G T 3 S- 0 0 34 128,-0.3 -1,-0.3 100,-0.2 2,-0.3 0.348 119.9-100.6 87.0 -5.7 18.4 -6.0 24.8 52 52 A G E < +I 49 0B 26 -3,-2.0 -3,-1.8 100,-0.1 2,-0.2 -0.658 67.5 1.0 106.6-149.2 20.0 -3.6 27.4 53 53 A F E -I 48 0B 135 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.514 46.3-168.9 -90.8 151.1 23.5 -2.5 28.3 54 54 A V E -I 47 0B 13 -7,-2.5 -7,-2.4 -2,-0.2 2,-0.5 -0.999 19.3-133.0-136.9 135.1 26.8 -3.5 26.9 55 55 A K E +I 46 0B 129 -2,-0.4 2,-0.2 -9,-0.2 -9,-0.2 -0.786 37.3 165.1 -88.8 126.3 30.3 -2.9 28.2 56 56 A V E -I 45 0B 4 -11,-3.1 -11,-2.5 -2,-0.5 2,-0.4 -0.755 36.0-115.1-131.3 175.8 32.7 -1.5 25.5 57 57 A R E -IJ 44 77B 33 20,-2.3 20,-2.4 -2,-0.2 2,-0.5 -0.975 27.3-139.7-117.2 131.8 36.1 0.2 25.3 58 58 A Q E -IJ 43 76B 48 -15,-3.2 -15,-1.5 -2,-0.4 2,-0.4 -0.844 18.6-178.0-101.3 124.2 36.3 3.7 23.9 59 59 A Y E - J 0 75B 5 16,-2.4 16,-2.8 -2,-0.5 3,-0.3 -0.984 13.4-155.1-116.4 128.7 39.1 4.8 21.6 60 60 A D E + 0 0 82 -2,-0.4 14,-0.2 -19,-0.4 13,-0.1 -0.689 65.4 18.5-105.0 157.8 39.2 8.4 20.4 61 61 A Q E S+ 0 0 140 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.883 77.9 161.7 53.5 46.9 40.7 10.1 17.3 62 62 A I E - J 0 73B 12 11,-2.7 11,-2.1 -3,-0.3 2,-0.3 -0.857 37.3-130.3 -98.2 122.7 40.9 6.8 15.4 63 63 A P E + J 0 72B 85 0, 0.0 -47,-0.5 0, 0.0 2,-0.3 -0.540 34.4 169.5 -70.1 135.1 41.4 7.0 11.6 64 64 A I E -EJ 15 71B 4 7,-2.5 7,-2.1 -2,-0.3 2,-0.5 -0.986 24.6-146.2-148.9 133.7 38.9 4.8 9.7 65 65 A E E -EJ 14 70B 57 -51,-2.7 -51,-2.3 -2,-0.3 2,-0.6 -0.925 11.2-167.3-107.9 128.9 38.1 4.7 6.0 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-1.4 -2,-0.5 -53,-0.2 -0.938 76.5 -25.8-119.6 107.1 34.5 3.9 5.0 67 67 A C T 3 S- 0 0 55 -55,-1.9 -1,-0.2 -2,-0.6 -54,-0.1 0.877 127.3 -50.6 52.8 37.1 34.1 3.0 1.3 68 68 A G T 3 S+ 0 0 52 1,-0.3 2,-0.5 -56,-0.2 -1,-0.3 0.572 114.5 120.0 78.7 8.8 37.2 5.1 0.6 69 69 A H E < - J 0 66B 68 -3,-1.4 -3,-3.1 2,-0.0 2,-0.3 -0.935 60.6-131.1-106.4 126.5 35.9 8.1 2.6 70 70 A K E + J 0 65B 169 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.567 29.0 171.3 -85.7 139.4 38.2 9.1 5.5 71 71 A A E - 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