==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 18-OCT-09 3KA2 . COMPND 2 MOLECULE: [L-ALA51;GLY51']HIV-1 PROTEASE; . SOURCE 2 SYNTHETIC: YES . AUTHOR V.Y.TORBEEV,S.B.H.KENT . 204 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10078.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 65.2 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 35.8 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 2.9 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 . 21 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 2.9 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 2 1 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 72 0, 0.0 202,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 166.2 -2.8 6.3 34.5 2 2 A Q E -A 202 0A 112 200,-0.2 2,-0.5 201,-0.2 200,-0.2 -0.988 360.0-166.0-108.4 126.2 1.0 5.9 34.5 3 3 A I E -A 201 0A 32 198,-3.0 198,-2.5 -2,-0.5 2,-0.1 -0.961 5.9-154.3-120.9 121.7 2.0 2.8 32.5 4 4 A T - 0 0 76 -2,-0.5 3,-0.3 196,-0.2 196,-0.1 -0.404 18.0-128.1 -88.8 172.3 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 0.159 74.4 108.2-121.2 23.3 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 0.813 93.1 27.5 -67.4 -32.0 8.0 -4.1 31.5 7 7 A K S S- 0 0 173 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.822 112.6 -74.9-119.4 165.0 5.1 -5.8 29.8 8 8 A R - 0 0 137 -2,-0.3 2,-2.3 1,-0.1 123,-0.1 -0.391 48.7-115.8 -57.8 135.7 3.3 -4.8 26.6 9 9 A P + 0 0 5 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.433 52.3 168.1 -78.1 67.3 1.0 -1.7 27.2 10 10 A L E +D 23 0B 71 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.696 5.6 171.2 -86.7 132.5 -2.2 -3.6 26.5 11 11 A V E -D 22 0B 19 11,-2.7 11,-2.5 -2,-0.4 2,-0.4 -0.931 34.3-105.4-134.6 163.4 -5.5 -1.9 27.4 12 12 A T E -D 21 0B 82 -2,-0.3 55,-2.3 9,-0.2 2,-0.3 -0.722 36.8-175.8 -90.0 137.4 -9.2 -2.5 26.9 13 13 A I E -DE 20 66B 2 7,-3.1 7,-2.4 -2,-0.4 2,-0.4 -0.889 19.2-142.5-126.1 157.4 -11.0 -0.4 24.3 14 14 A R E +DE 19 65B 119 51,-2.1 51,-2.3 -2,-0.3 2,-0.3 -0.997 27.7 163.4-120.8 125.3 -14.6 -0.1 23.3 15 15 A I E > S-DE 18 64B 3 3,-2.2 3,-1.6 -2,-0.4 49,-0.1 -0.978 70.7 -4.9-145.7 123.1 -15.3 0.5 19.6 16 16 A G T 3 S- 0 0 61 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.619 129.0 -59.5 70.3 13.9 -18.7 0.0 17.8 17 17 A G T 3 S+ 0 0 53 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.123 114.8 115.2 93.4 -20.8 -20.1 -1.4 21.2 18 18 A Q E < -D 15 0B 102 -3,-1.6 -3,-2.2 1,-0.0 2,-0.3 -0.703 62.0-134.5 -88.8 135.6 -17.4 -4.2 21.2 19 19 A L E +D 14 0B 119 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.649 33.3 167.9 -81.6 136.5 -14.7 -4.6 23.8 20 20 A K E -D 13 0B 31 -7,-2.4 -7,-3.1 -2,-0.3 2,-0.4 -0.946 33.5-120.1-141.8 160.5 -11.3 -5.4 22.4 21 21 A E E +D 12 0B 117 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.861 37.0 175.4-100.5 140.9 -7.7 -5.4 23.7 22 22 A A E -D 11 0B 1 -11,-2.5 -11,-2.7 -2,-0.4 2,-0.5 -0.986 29.4-116.8-149.7 154.2 -5.1 -3.1 22.0 23 23 A L E -Df 10 84B 12 60,-2.9 62,-2.7 -2,-0.3 2,-0.6 -0.803 23.8-128.3 -94.4 126.6 -1.6 -2.0 22.3 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.5 62,-0.2 -0.654 37.2-171.8 -71.3 112.4 -0.7 1.6 23.1 25 25 A D > + 0 0 5 60,-2.8 3,-1.8 -2,-0.6 62,-0.3 -0.828 28.8 178.1-127.2 96.0 1.8 2.3 20.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 102,-0.1 0.683 86.5 62.6 -66.8 -18.9 3.9 5.4 20.1 27 27 A G T 3 S+ 0 0 2 85,-0.1 2,-0.5 100,-0.1 -1,-0.3 0.334 88.7 85.3 -85.8 2.6 5.5 4.1 17.0 28 28 A A < - 0 0 0 -3,-1.8 59,-3.0 57,-0.2 60,-0.2 -0.918 58.2-162.4-108.6 126.0 2.2 4.0 15.0 29 29 A D S S+ 0 0 34 -2,-0.5 59,-1.4 57,-0.2 2,-0.2 0.876 79.5 29.0 -63.1 -41.6 0.9 7.1 13.2 30 30 A D S S- 0 0 38 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.701 84.2-104.9-125.1 165.4 -2.6 5.5 13.0 31 31 A T - 0 0 1 43,-0.4 45,-2.8 -2,-0.2 2,-0.4 -0.845 35.6-172.7 -97.3 126.7 -4.9 3.2 14.9 32 32 A V E -gH 76 84B 0 52,-1.9 52,-2.8 -2,-0.4 2,-0.3 -0.992 2.8-175.5-131.2 126.0 -5.3 -0.2 13.3 33 33 A I E -g 77 0B 0 43,-2.8 45,-2.4 -2,-0.4 47,-0.2 -0.882 31.6 -98.4-126.4 146.7 -7.7 -2.9 14.4 34 34 A E - 0 0 82 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.097 66.9 -60.1 -56.8 162.5 -8.3 -6.5 13.3 35 35 A E S S+ 0 0 137 43,-0.2 2,-0.3 42,-0.1 -1,-0.2 -0.177 78.9 132.9 -54.6 133.6 -11.2 -7.2 10.8 36 36 A X - 0 0 20 -3,-0.1 2,-0.4 2,-0.0 -3,-0.1 -0.921 56.2 -96.7-167.6 166.5 -14.6 -6.2 12.2 37 37 A N - 0 0 149 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.829 31.9-164.5 -99.0 134.4 -17.5 -4.3 10.8 38 38 A L - 0 0 11 -2,-0.4 2,-0.6 2,-0.2 -2,-0.0 -0.989 32.8-103.9-117.4 133.5 -17.9 -0.6 11.6 39 39 A P S S+ 0 0 111 0, 0.0 2,-0.3 0, 0.0 -23,-0.1 -0.395 83.4 4.2 -50.4 100.4 -21.2 1.2 11.1 40 40 A G S S- 0 0 54 -2,-0.6 2,-0.3 19,-0.0 -2,-0.2 -0.874 94.0 -11.6 134.8-147.3 -20.7 3.3 8.0 41 41 A X + 0 0 199 -2,-0.3 19,-0.5 19,-0.1 2,-0.3 -0.708 47.5 176.6-104.8 139.0 -18.6 4.2 5.0 42 42 A W E -I 59 0B 124 -2,-0.3 17,-0.2 17,-0.1 15,-0.0 -0.838 16.3-146.5-132.8 168.9 -14.9 3.4 4.5 43 43 A K E -I 58 0B 106 15,-1.4 15,-2.7 -2,-0.3 2,-0.1 -0.996 29.4-103.3-133.8 142.5 -12.2 3.9 1.8 44 44 A P E +I 57 0B 111 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.408 44.3 165.5 -69.4 141.1 -9.3 1.6 0.9 45 45 A K E -I 56 0B 82 11,-2.3 11,-2.9 -2,-0.1 2,-0.4 -0.928 29.0-134.0-143.6 160.7 -5.8 2.5 2.0 46 46 A X E -I 55 0B 107 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.967 22.8-174.0-117.3 138.7 -2.3 0.9 2.3 47 47 A I E -I 54 0B 3 7,-2.4 7,-2.3 -2,-0.4 2,-0.2 -0.949 9.6-142.2-130.8 155.2 -0.2 1.2 5.4 48 48 A G E +I 53 0B 1 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.719 20.0 162.6-120.6 161.7 3.3 0.1 6.1 49 49 A G E > -I 52 0B 5 3,-2.2 3,-0.6 105,-0.3 106,-0.1 -0.633 60.0 -47.7-149.5-152.9 5.4 -1.3 9.0 50 50 A I T 3 S+ 0 0 17 1,-0.2 105,-0.1 -2,-0.2 3,-0.1 0.814 132.1 26.8 -62.6 -30.1 8.7 -3.1 9.8 51 51 A A T 3 S- 0 0 24 103,-1.8 2,-0.3 1,-0.2 -1,-0.2 0.107 120.8 -66.2-130.2 18.0 8.2 -5.7 7.0 52 52 A G E < -I 49 0B 27 -3,-0.6 -3,-2.2 102,-0.3 2,-0.3 -0.937 63.8 -45.4 137.8-158.7 6.1 -4.3 4.2 53 53 A F E -I 48 0B 136 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.903 34.4-170.5-118.6 149.8 2.6 -3.0 3.4 54 54 A I E -I 47 0B 28 -7,-2.3 -7,-2.4 -2,-0.3 2,-0.4 -0.924 26.2-114.8-129.8 160.0 -1.0 -4.2 4.0 55 55 A K E +I 46 0B 163 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.761 38.8 173.0 -93.4 133.9 -4.4 -3.1 2.7 56 56 A V E -I 45 0B 8 -11,-2.9 -11,-2.3 -2,-0.4 2,-0.5 -0.853 32.8-116.2-134.0 167.3 -6.9 -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 -0.955 29.0-143.0-105.3 125.4 -10.3 0.0 5.3 58 58 A Q E -IJ 43 76B 32 -15,-2.7 -15,-1.4 -2,-0.5 2,-0.4 -0.849 16.9-174.9 -94.2 123.5 -10.3 3.6 6.6 59 59 A Y E -IJ 42 75B 9 16,-2.8 16,-2.6 -2,-0.6 3,-0.3 -0.962 12.9-151.3-113.6 134.9 -13.2 4.7 8.7 60 60 A D E + 0 0 71 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.673 67.1 14.4-106.3 149.9 -13.3 8.4 9.8 61 61 A Q E S+ 0 0 164 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.851 76.9 163.0 62.0 44.5 -14.9 10.0 12.9 62 62 A I E - J 0 73B 17 11,-2.8 11,-2.2 -3,-0.3 2,-0.3 -0.832 38.7-126.1 -97.0 122.4 -15.3 6.7 14.9 63 63 A P E + J 0 72B 86 0, 0.0 -47,-0.6 0, 0.0 2,-0.4 -0.529 33.5 178.7 -67.2 132.2 -15.9 7.0 18.7 64 64 A V E -EJ 15 71B 4 7,-2.7 7,-1.6 -2,-0.3 2,-0.5 -0.986 19.4-152.6-136.2 128.7 -13.4 4.9 20.6 65 65 A E E -EJ 14 70B 52 -51,-2.3 -51,-2.1 -2,-0.4 2,-0.6 -0.870 12.9-164.8-103.0 121.9 -13.1 4.6 24.5 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-2.2 -2,-0.5 -53,-0.2 -0.923 72.6 -32.0-115.7 109.4 -9.6 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 0.909 128.1 -46.2 42.0 46.4 -9.3 2.7 29.2 68 68 A G T 3 S+ 0 0 49 1,-0.2 2,-0.5 -56,-0.2 -1,-0.3 0.363 114.8 117.1 85.4 -5.0 -12.3 5.0 29.9 69 69 A H E < - J 0 66B 65 -3,-2.2 -3,-3.1 1,-0.0 2,-0.2 -0.822 62.0-126.2-102.5 133.5 -11.0 8.0 28.0 70 70 A K E + J 0 65B 156 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.525 33.0 164.9 -85.3 140.3 -13.0 9.2 25.0 71 71 A A E - J 0 64B 4 -7,-1.6 -7,-2.7 -2,-0.2 2,-0.3 -0.957 18.7-163.1-142.2 156.9 -11.7 9.7 21.5 72 72 A I E + J 0 63B 91 -2,-0.3 2,-0.3 -9,-0.3 -11,-0.1 -0.897 44.3 98.2-141.8 111.6 -13.4 10.2 18.1 73 73 A G E - 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