==== 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 07-MAY-09 3HDK . COMPND 2 MOLECULE: [AIB51/51']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) . 9751.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 129 64.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 6.5 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 . 24 12.1 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 3 1 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 81 0, 0.0 198,-1.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 155.4 12.1 15.0 29.0 2 2 A Q E -A 198 0A 127 196,-0.2 2,-0.6 197,-0.1 196,-0.2 -0.942 360.0-160.1-103.3 126.9 8.4 14.8 28.1 3 3 A I E -A 197 0A 30 194,-3.2 194,-2.4 -2,-0.5 2,-0.1 -0.921 4.5-153.5-111.9 116.4 7.8 13.8 24.5 4 4 A T - 0 0 67 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.337 14.8-131.4 -80.4 170.7 4.4 14.7 23.0 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.195 73.8 108.9-117.6 22.4 2.9 12.6 20.1 6 6 A W S S+ 0 0 186 185,-0.1 2,-0.2 184,-0.1 -1,-0.2 0.882 93.2 21.2 -62.6 -41.1 1.9 15.3 17.7 7 7 A K S S- 0 0 173 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.737 113.2 -68.6-119.1 169.2 4.7 14.2 15.4 8 8 A R - 0 0 109 -2,-0.2 2,-2.0 1,-0.1 119,-0.1 -0.421 54.0-115.9 -57.8 134.8 6.7 10.9 15.3 9 9 A P + 0 0 4 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.509 49.8 169.1 -76.1 78.1 8.7 10.6 18.5 10 10 A L E +D 23 0B 69 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.779 3.9 170.2 -96.1 133.6 12.2 10.6 17.0 11 11 A V E -D 22 0B 16 11,-3.1 11,-3.0 -2,-0.4 2,-0.4 -0.876 35.4 -99.5-135.3 168.1 15.3 11.1 19.2 12 12 A T E +D 21 0B 65 -2,-0.3 55,-1.9 9,-0.2 2,-0.3 -0.729 39.5 179.1 -88.4 132.1 19.1 10.9 18.9 13 13 A I E -DE 20 66B 2 7,-2.8 7,-2.1 -2,-0.4 2,-0.4 -0.842 21.1-138.7-121.4 168.0 20.8 7.7 20.1 14 14 A R E +DE 19 65B 110 51,-2.1 51,-2.3 -2,-0.3 2,-0.3 -0.997 29.3 161.8-128.7 125.5 24.4 6.6 20.2 15 15 A I E > -DE 18 64B 2 3,-2.6 3,-2.5 -2,-0.4 49,-0.1 -0.992 66.0 -4.2-144.2 133.8 25.3 3.0 19.3 16 16 A G T 3 S- 0 0 55 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.738 128.9 -57.6 58.4 25.8 28.7 1.5 18.2 17 17 A G T 3 S+ 0 0 72 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.533 116.9 114.0 82.5 7.2 30.2 4.9 18.3 18 18 A Q E < -D 15 0B 106 -3,-2.5 -3,-2.6 2,-0.0 2,-0.4 -0.879 61.2-137.7-111.2 141.4 27.7 6.2 15.8 19 19 A L E +D 14 0B 126 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.856 34.1 164.6 -94.7 136.9 25.0 8.8 16.3 20 20 A K E -D 13 0B 35 -7,-2.1 -7,-2.8 -2,-0.4 2,-0.4 -0.920 37.0-113.1-144.4 165.3 21.6 8.0 14.8 21 21 A E E -D 12 0B 106 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.864 38.2-179.7-103.1 139.1 18.0 9.0 14.9 22 22 A A E -Df 11 83B 0 -11,-3.0 -11,-3.1 -2,-0.4 2,-0.5 -0.987 27.8-120.4-142.4 154.9 15.5 6.5 16.2 23 23 A L E -Df 10 84B 11 60,-3.2 62,-3.2 -2,-0.3 2,-0.7 -0.786 22.7-134.1 -94.6 123.8 11.7 6.2 16.8 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.5 62,-0.2 -0.695 32.6-175.4 -77.3 113.5 10.6 5.5 20.4 25 25 A D > - 0 0 3 60,-2.8 3,-1.9 -2,-0.7 62,-0.3 -0.882 25.2-176.6-126.3 98.4 8.1 2.7 19.8 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.662 88.8 62.3 -65.8 -16.1 6.1 1.4 22.8 27 27 A G T 3 S+ 0 0 1 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.331 87.4 87.0 -91.6 8.5 4.6 -1.1 20.4 28 28 A A < - 0 0 0 -3,-1.9 59,-2.8 57,-0.2 60,-0.2 -0.930 58.1-163.4-109.6 122.1 8.0 -2.8 19.7 29 29 A D S S+ 0 0 37 -2,-0.5 59,-1.2 57,-0.2 2,-0.2 0.869 78.6 28.1 -64.4 -35.3 9.2 -5.6 22.0 30 30 A D S S- 0 0 36 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.684 85.1-105.1-127.6 173.7 12.8 -5.2 20.7 31 31 A T - 0 0 0 43,-0.5 45,-2.8 -2,-0.2 2,-0.5 -0.857 30.1-167.9-110.8 129.8 15.1 -2.5 19.3 32 32 A V E -gH 76 84B 0 52,-2.0 52,-3.0 -2,-0.4 2,-0.4 -0.981 3.7-172.5-126.6 121.7 15.9 -2.6 15.5 33 33 A I E -g 77 0B 0 43,-3.1 45,-1.3 -2,-0.5 3,-0.2 -0.934 26.7-105.6-120.9 141.3 18.6 -0.5 14.0 34 34 A E - 0 0 68 -2,-0.4 49,-0.0 1,-0.2 -1,-0.0 -0.162 69.3 -44.0 -64.4 158.0 19.4 0.0 10.3 35 35 A E S S+ 0 0 89 43,-0.3 2,-0.4 1,-0.1 -1,-0.2 0.273 73.3 161.0 -33.5 113.6 22.4 -1.5 8.6 36 36 A X - 0 0 12 -3,-0.2 2,-3.3 2,-0.1 -1,-0.1 -0.967 45.0-130.0-146.6 115.1 25.2 -1.1 11.0 37 37 A N - 0 0 153 -2,-0.4 -2,-0.1 -21,-0.0 40,-0.0 -0.331 42.7-178.7 -66.9 61.8 28.4 -3.1 10.8 38 38 A L - 0 0 12 -2,-3.3 2,-0.2 1,-0.1 -2,-0.1 -0.404 22.6-125.2 -68.1 138.1 28.2 -4.0 14.5 39 39 A P + 0 0 101 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.487 61.7 68.6 -78.8 152.1 31.0 -6.1 16.0 40 40 A G S S- 0 0 58 -2,-0.2 2,-0.4 19,-0.1 19,-0.0 -0.493 85.9 -67.7 128.3 165.9 30.2 -9.3 17.9 41 41 A X - 0 0 166 -2,-0.2 19,-0.5 19,-0.1 2,-0.3 -0.732 58.5-171.0 -84.2 139.1 28.9 -12.9 17.4 42 42 A W - 0 0 122 -2,-0.4 17,-0.2 17,-0.1 -2,-0.1 -0.863 17.4-137.3-126.7 162.1 25.3 -12.6 16.5 43 43 A K E -I 58 0B 114 15,-1.9 15,-3.2 -2,-0.3 2,-0.1 -0.965 28.4-108.7-118.0 145.9 22.5 -15.0 16.1 44 44 A P E +I 57 0B 97 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.392 42.7 169.5 -68.7 148.4 19.9 -15.0 13.3 45 45 A K E -I 56 0B 73 11,-1.9 11,-3.1 -2,-0.1 2,-0.4 -0.971 26.6-141.0-152.8 150.0 16.3 -13.9 14.2 46 46 A X E -I 55 0B 102 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.976 20.1-171.5-116.6 133.4 13.2 -13.0 12.3 47 47 A I E -I 54 0B 4 7,-2.4 7,-2.5 -2,-0.4 2,-0.3 -0.948 7.5-163.2-123.7 155.2 11.0 -10.2 13.6 48 48 A G E +I 53 0B 1 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.831 23.9 139.0-136.9 165.8 7.6 -9.3 12.4 49 49 A G E > -I 52 0B 4 3,-1.9 3,-2.3 -2,-0.3 100,-0.1 -0.865 66.6 -3.5-171.9-149.3 4.9 -6.7 12.2 50 50 A I T 3 S+ 0 0 13 1,-0.3 101,-0.6 -2,-0.3 100,-0.6 -0.353 132.6 14.4 -59.0 132.9 2.5 -5.4 9.6 51 51 A X T 3 S- 0 0 56 128,-0.4 2,-0.3 98,-0.1 -1,-0.3 0.522 122.7 -86.8 72.1 11.3 3.1 -7.1 6.2 52 52 A G E < -I 49 0B 23 -3,-2.3 -3,-1.9 100,-0.1 2,-0.3 -0.693 62.1 -22.6 112.5-149.4 5.3 -9.8 7.7 53 53 A F E -I 48 0B 132 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.765 31.2-162.6-118.6 153.4 8.8 -10.6 8.8 54 54 A I E -I 47 0B 14 -7,-2.5 -7,-2.4 -2,-0.3 2,-0.4 -0.962 27.6-116.6-127.1 151.5 12.4 -9.5 8.1 55 55 A K E +I 46 0B 146 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.686 39.9 174.6 -84.0 135.4 15.6 -11.4 8.9 56 56 A V E -I 45 0B 5 -11,-3.1 -11,-1.9 -2,-0.4 2,-0.5 -0.867 33.3-117.1-137.8 165.9 17.9 -9.6 11.4 57 57 A R E -IJ 44 77B 54 20,-2.1 20,-2.4 -2,-0.3 2,-0.6 -0.941 28.4-143.0-104.7 124.2 21.1 -10.3 13.3 58 58 A Q E -IJ 43 76B 34 -15,-3.2 -15,-1.9 -2,-0.5 2,-0.4 -0.821 18.5-175.6 -93.9 122.0 20.7 -10.3 17.1 59 59 A Y E - J 0 75B 6 16,-2.5 16,-2.5 -2,-0.6 3,-0.3 -0.953 12.8-148.0-112.4 135.0 23.6 -8.7 19.0 60 60 A D E + 0 0 75 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.737 67.1 15.7-106.4 156.1 23.5 -8.9 22.9 61 61 A Q E S+ 0 0 139 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.898 75.7 161.5 56.9 47.5 24.9 -6.5 25.5 62 62 A I E - J 0 73B 20 11,-2.8 11,-2.3 -3,-0.3 2,-0.3 -0.885 39.3-127.3 -98.5 121.4 25.3 -3.6 23.2 63 63 A P E - J 0 72B 86 0, 0.0 -47,-0.6 0, 0.0 2,-0.4 -0.540 30.9-179.1 -67.7 132.8 25.5 -0.2 24.9 64 64 A V E -EJ 15 71B 2 7,-2.2 7,-1.8 -2,-0.3 2,-0.4 -0.948 16.3-152.6-138.0 115.5 23.0 2.3 23.6 65 65 A E E -EJ 14 70B 47 -51,-2.3 -51,-2.1 -2,-0.4 2,-0.5 -0.743 12.2-167.8 -88.2 128.7 22.8 5.9 24.8 66 66 A I E > S-EJ 13 69B 0 3,-3.4 3,-2.6 -2,-0.4 -53,-0.2 -0.968 70.7 -28.5-120.4 113.2 19.2 7.4 24.4 67 67 A X T 3 S- 0 0 50 -55,-1.9 -1,-0.1 -2,-0.5 -54,-0.1 0.890 128.7 -44.8 49.3 43.8 18.9 11.1 24.9 68 68 A G T 3 S+ 0 0 58 1,-0.2 2,-0.5 -56,-0.2 -1,-0.3 0.347 116.1 116.9 85.8 -8.8 21.8 11.1 27.3 69 69 A H E < - 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