==== 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 04-MAY-09 3HBO . COMPND 2 MOLECULE: [D-ALA51/51']HIV-1 PROTEASE; . SOURCE 2 SYNTHETIC: YES; . AUTHOR V.Y.TORBEEV,S.B.H.KENT . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9805.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 126 63.3 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 . 72 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 3.0 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 10.6 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 2 3 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 85 0, 0.0 198,-2.4 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 168.2 11.9 15.1 29.1 2 2 A Q E -A 198 0A 123 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.982 360.0-161.7-117.0 133.4 8.3 14.8 27.9 3 3 A I E -A 197 0A 35 194,-3.0 194,-2.5 -2,-0.5 2,-0.1 -0.955 6.4-151.8-117.2 119.4 7.6 14.0 24.4 4 4 A T - 0 0 65 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.328 15.6-130.0 -82.9 173.0 4.2 14.8 22.9 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.168 73.6 109.9-117.5 19.7 2.8 12.7 20.0 6 6 A W S S+ 0 0 187 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.832 92.6 21.2 -62.7 -33.8 1.8 15.3 17.5 7 7 A K S S- 0 0 172 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.841 112.9 -68.6-125.0 167.7 4.6 14.1 15.3 8 8 A R - 0 0 143 -2,-0.3 2,-1.9 1,-0.1 119,-0.1 -0.339 52.7-116.3 -54.3 134.4 6.6 10.8 15.3 9 9 A P + 0 0 4 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.554 49.9 169.6 -77.4 79.9 8.7 10.6 18.5 10 10 A L E +D 23 0B 71 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.816 3.9 170.8 -97.8 134.5 12.1 10.6 16.8 11 11 A V E -D 22 0B 17 11,-2.8 11,-2.8 -2,-0.4 2,-0.4 -0.863 35.6-100.6-135.5 165.9 15.2 11.0 18.9 12 12 A T E -D 21 0B 87 -2,-0.3 55,-2.0 9,-0.2 2,-0.3 -0.767 38.9-177.3 -88.7 133.4 19.0 10.8 18.5 13 13 A I E -DE 20 66B 1 7,-2.7 7,-2.5 -2,-0.4 2,-0.5 -0.897 18.9-140.6-123.2 156.0 20.7 7.7 19.7 14 14 A R E +DE 19 65B 108 51,-2.4 51,-1.9 -2,-0.3 2,-0.3 -0.988 28.0 164.6-118.2 129.8 24.3 6.6 19.8 15 15 A I E > -DE 18 64B 2 3,-3.0 3,-2.6 -2,-0.5 49,-0.1 -0.980 65.4 -6.1-146.7 129.6 25.3 3.0 19.0 16 16 A G T 3 S- 0 0 54 47,-0.8 3,-0.1 -2,-0.3 21,-0.1 0.795 129.4 -57.2 61.2 27.2 28.6 1.4 18.1 17 17 A G T 3 S+ 0 0 69 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.439 117.9 113.1 83.1 2.7 30.1 4.9 18.2 18 18 A Q E < -D 15 0B 103 -3,-2.6 -3,-3.0 0, 0.0 2,-0.4 -0.884 62.5-133.6-112.5 138.7 27.6 6.1 15.5 19 19 A L E +D 14 0B 106 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.723 32.5 167.7 -88.5 134.9 24.8 8.6 15.8 20 20 A K E -D 13 0B 39 -7,-2.5 -7,-2.7 -2,-0.4 2,-0.4 -0.915 35.0-119.0-138.0 164.7 21.4 7.6 14.4 21 21 A E E +D 12 0B 128 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.899 39.5 176.6-101.9 135.3 17.8 8.9 14.5 22 22 A A E -D 11 0B 1 -11,-2.8 -11,-2.8 -2,-0.4 2,-0.5 -0.983 29.0-117.7-140.4 160.6 15.3 6.4 15.9 23 23 A L E -Df 10 84B 15 60,-3.1 62,-3.1 -2,-0.3 2,-0.8 -0.791 22.2-131.4 -97.4 128.6 11.6 6.2 16.7 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.5 62,-0.2 -0.696 34.1-174.3 -77.5 111.3 10.5 5.5 20.3 25 25 A D > - 0 0 4 60,-2.8 3,-2.0 -2,-0.8 62,-0.3 -0.867 24.7-178.4-120.4 98.0 8.1 2.7 19.7 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.666 87.8 62.0 -66.4 -16.5 6.0 1.4 22.7 27 27 A G T 3 S+ 0 0 1 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.268 88.8 87.8 -89.5 7.9 4.5 -1.1 20.3 28 28 A A < - 0 0 0 -3,-2.0 59,-3.1 57,-0.2 60,-0.2 -0.944 57.3-165.0-109.5 127.0 7.9 -2.7 19.7 29 29 A D S S+ 0 0 25 -2,-0.5 59,-1.1 57,-0.2 2,-0.2 0.854 77.9 29.2 -70.1 -35.3 9.2 -5.5 22.0 30 30 A D S S- 0 0 37 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.731 84.6-104.9-123.2 170.5 12.7 -5.1 20.7 31 31 A T - 0 0 0 43,-0.5 45,-2.7 -2,-0.2 2,-0.5 -0.836 30.3-168.0-103.7 133.5 15.0 -2.5 19.2 32 32 A V E +gH 76 84B 0 52,-1.9 52,-3.3 -2,-0.4 2,-0.4 -0.984 6.8 179.4-129.4 117.9 15.7 -2.7 15.4 33 33 A I E -g 77 0B 1 43,-2.8 45,-1.3 -2,-0.5 2,-0.1 -0.928 25.7-115.9-121.3 142.8 18.5 -0.6 13.8 34 34 A E - 0 0 63 -2,-0.4 49,-0.0 43,-0.2 43,-0.0 -0.401 59.9 -41.2 -75.5 155.1 19.6 -0.4 10.2 35 35 A E S S+ 0 0 116 43,-0.2 -2,-0.1 -2,-0.1 0, 0.0 0.154 72.4 124.9 41.8-131.8 23.0 -1.5 8.7 36 36 A X - 0 0 31 2,-0.0 -3,-0.1 41,-0.0 -20,-0.0 0.628 53.1-119.1 45.4 142.6 26.2 -0.7 10.5 37 37 A N + 0 0 136 -21,-0.1 0, 0.0 1,-0.1 0, 0.0 0.440 43.2 141.0 -81.8-143.9 28.7 -3.5 11.5 38 38 A L + 0 0 65 4,-0.0 -1,-0.1 -22,-0.0 -2,-0.0 -0.998 41.2 23.8 146.0-143.8 29.9 -4.4 15.0 39 39 A P > - 0 0 46 0, 0.0 2,-1.3 0, 0.0 3,-0.6 -0.128 53.8-128.6 -56.9 147.8 30.8 -7.5 17.0 40 40 A G T 3 S+ 0 0 99 1,-0.2 -2,-0.0 0, 0.0 0, 0.0 -0.624 97.2 89.2 -86.8 64.7 32.0 -11.0 15.9 41 41 A X T 3 + 0 0 69 -2,-1.3 -1,-0.2 2,-0.0 19,-0.2 0.424 54.8 121.1-145.1 -8.9 29.1 -11.9 18.2 42 42 A W < - 0 0 130 -3,-0.6 17,-0.2 17,-0.1 15,-0.0 -0.339 33.3-167.6 -91.7 154.3 25.7 -12.0 16.3 43 43 A K E -I 58 0B 99 15,-1.8 15,-3.0 -2,-0.1 2,-0.1 -0.951 30.8 -94.8-132.3 155.1 23.0 -14.7 15.7 44 44 A P E +I 57 0B 112 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.310 43.6 161.9 -75.4 148.8 20.0 -15.0 13.3 45 45 A K E -I 56 0B 78 11,-1.8 11,-2.7 -2,-0.1 2,-0.4 -0.961 28.2-139.6-152.9 155.6 16.4 -14.0 14.3 46 46 A X E -I 55 0B 104 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.985 21.6-175.5-120.3 137.1 13.2 -13.2 12.4 47 47 A I E -I 54 0B 2 7,-2.2 7,-2.4 -2,-0.4 2,-0.3 -0.962 6.3-163.5-132.5 152.7 10.9 -10.4 13.7 48 48 A G E +I 53 0B 0 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.835 23.1 142.1-135.8 169.9 7.6 -9.3 12.4 49 49 A G E > -I 52 0B 3 3,-1.9 3,-2.3 -2,-0.3 2,-0.1 -0.835 68.8 -7.8-170.7-152.3 4.9 -6.7 12.3 50 50 A I T 3 S+ 0 0 10 1,-0.3 101,-1.9 -2,-0.3 102,-1.2 -0.441 133.5 25.4 -59.0 126.4 2.5 -5.3 9.7 51 51 A X T 3 S- 0 0 43 100,-0.3 2,-0.3 99,-0.1 -1,-0.3 0.349 119.7 -95.9 97.1 -6.5 3.5 -6.9 6.4 52 52 A G E < -I 49 0B 27 -3,-2.3 -3,-1.9 100,-0.1 2,-0.3 -0.733 64.9 -18.4 103.0-146.3 5.1 -10.0 8.0 53 53 A F E -I 48 0B 135 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.740 35.4-165.6-114.3 152.4 8.7 -10.8 8.8 54 54 A I E -I 47 0B 24 -7,-2.4 -7,-2.2 -2,-0.3 2,-0.4 -0.949 29.4-115.9-124.4 154.2 12.3 -9.7 8.1 55 55 A K E +I 46 0B 157 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.710 40.7 179.9 -84.5 133.0 15.6 -11.5 8.9 56 56 A V E -I 45 0B 7 -11,-2.7 -11,-1.8 -2,-0.4 2,-0.6 -0.852 31.6-119.4-133.6 166.6 17.8 -9.7 11.4 57 57 A R E -IJ 44 77B 66 20,-2.8 20,-3.1 -2,-0.3 2,-0.6 -0.947 28.5-146.8-104.9 117.5 21.1 -10.1 13.2 58 58 A Q E -IJ 43 76B 33 -15,-3.0 -15,-1.8 -2,-0.6 2,-0.4 -0.811 16.4-174.9 -89.3 124.0 20.7 -10.2 16.9 59 59 A Y E - J 0 75B 4 16,-2.8 16,-2.6 -2,-0.6 3,-0.3 -0.942 12.8-146.6-115.2 137.3 23.6 -8.6 18.9 60 60 A D E + 0 0 47 -2,-0.4 14,-0.2 14,-0.2 13,-0.1 -0.753 68.1 13.2-106.2 155.1 23.6 -8.8 22.7 61 61 A Q E S+ 0 0 134 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.867 76.2 165.3 54.5 46.9 24.9 -6.3 25.4 62 62 A I E - J 0 73B 12 11,-2.9 11,-1.9 -3,-0.3 2,-0.2 -0.849 37.3-126.7 -94.0 121.9 25.3 -3.4 23.0 63 63 A P E + J 0 72B 85 0, 0.0 -47,-0.8 0, 0.0 2,-0.3 -0.508 34.3 177.1 -66.9 131.1 25.8 0.0 24.7 64 64 A V E -EJ 15 71B 4 7,-2.6 7,-0.9 -2,-0.2 2,-0.4 -0.933 18.6-153.5-142.5 116.0 23.2 2.5 23.3 65 65 A E E -EJ 14 70B 38 -51,-1.9 -51,-2.4 -2,-0.3 2,-0.5 -0.713 12.0-167.9 -91.2 135.0 22.8 6.1 24.5 66 66 A I E > S-EJ 13 69B 0 3,-2.8 3,-2.5 -2,-0.4 -53,-0.2 -0.974 71.1 -26.2-128.7 117.9 19.2 7.5 24.0 67 67 A X T 3 S- 0 0 51 -55,-2.0 -54,-0.1 -2,-0.5 -1,-0.1 0.873 129.6 -48.0 43.4 43.1 18.7 11.3 24.4 68 68 A G T 3 S+ 0 0 57 1,-0.2 2,-0.5 -56,-0.2 -1,-0.3 0.440 114.3 119.7 81.4 1.8 21.7 11.2 26.8 69 69 A H E < - J 0 66B 71 -3,-2.5 -3,-2.8 -5,-0.0 -1,-0.2 -0.891 61.7-130.0-101.6 124.6 20.6 8.2 28.8 70 70 A K E + J 0 65B 165 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.482 33.5 167.8 -76.3 135.1 22.9 5.2 28.8 71 71 A A E - 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