==== 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 02-MAY-09 3HAU . COMPND 2 MOLECULE: 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) . 9826.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 122 61.3 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 . 18 9.0 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 73 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 173.1 -3.0 6.5 34.3 2 2 A Q E -A 198 0A 133 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.978 360.0-166.8-111.4 123.0 0.8 6.0 34.3 3 3 A I E -A 197 0A 34 194,-3.0 194,-2.5 -2,-0.5 2,-0.1 -0.958 6.2-152.9-118.7 121.2 1.8 2.8 32.4 4 4 A T - 0 0 75 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.390 17.2-127.5 -86.6 174.9 5.2 1.3 32.6 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.163 75.3 106.1-122.3 22.7 6.7 -0.8 29.8 6 6 A W S S+ 0 0 177 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.820 93.6 30.9 -66.4 -30.2 7.8 -4.1 31.3 7 7 A K S S- 0 0 176 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.804 111.0 -79.0-118.7 162.0 4.8 -5.7 29.7 8 8 A R - 0 0 108 -2,-0.3 2,-2.4 1,-0.1 119,-0.1 -0.419 47.3-116.5 -57.6 135.0 3.0 -4.8 26.5 9 9 A P + 0 0 5 0, 0.0 15,-2.8 0, 0.0 2,-0.4 -0.425 51.8 167.0 -79.6 68.3 0.7 -1.7 27.1 10 10 A L E +D 23 0B 52 -2,-2.4 2,-0.3 13,-0.2 13,-0.2 -0.697 5.9 171.1 -83.6 133.9 -2.5 -3.5 26.4 11 11 A V E -D 22 0B 18 11,-2.6 11,-2.7 -2,-0.4 2,-0.4 -0.930 34.7-104.0-137.5 163.5 -5.8 -1.9 27.3 12 12 A T E -D 21 0B 82 -2,-0.3 55,-2.2 9,-0.2 2,-0.3 -0.734 37.1-174.9 -87.6 134.4 -9.5 -2.5 26.7 13 13 A I E -DE 20 66B 1 7,-3.0 7,-2.3 -2,-0.4 2,-0.4 -0.861 19.5-138.8-119.8 159.6 -11.3 -0.3 24.2 14 14 A R E +DE 19 65B 112 51,-2.1 51,-2.5 -2,-0.3 2,-0.3 -0.998 30.3 163.7-116.8 129.6 -15.0 0.1 23.2 15 15 A I E > -DE 18 64B 6 3,-2.5 3,-2.4 -2,-0.4 49,-0.1 -0.986 67.4 -4.6-145.2 128.9 -15.7 0.5 19.4 16 16 A G T 3 S- 0 0 62 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.772 129.3 -58.6 60.8 23.3 -19.0 -0.0 17.6 17 17 A G T 3 S+ 0 0 69 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.254 116.7 110.4 87.8 -9.2 -20.5 -1.1 20.9 18 18 A Q E < -D 15 0B 101 -3,-2.4 -3,-2.5 1,-0.0 2,-0.4 -0.746 65.8-127.1-104.9 145.4 -18.0 -4.0 21.2 19 19 A L E +D 14 0B 117 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.734 36.1 167.5 -85.5 133.1 -15.2 -4.5 23.8 20 20 A K E -D 13 0B 32 -7,-2.3 -7,-3.0 -2,-0.4 2,-0.4 -0.942 32.6-119.7-138.1 162.4 -11.7 -5.2 22.3 21 21 A E E +D 12 0B 112 -2,-0.3 2,-0.3 -9,-0.2 62,-0.2 -0.849 35.9 172.8-101.5 141.8 -8.1 -5.3 23.5 22 22 A A E -D 11 0B 1 -11,-2.7 -11,-2.6 -2,-0.4 2,-0.5 -0.993 30.3-117.5-151.0 154.9 -5.4 -3.0 21.9 23 23 A L E -Df 10 84B 4 60,-2.9 62,-2.8 -2,-0.3 2,-0.6 -0.812 24.7-127.6 -95.1 125.1 -1.9 -2.0 22.3 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.5 62,-0.2 -0.630 36.7-170.8 -72.6 112.8 -1.0 1.7 23.0 25 25 A D > + 0 0 0 60,-2.8 3,-1.8 -2,-0.6 62,-0.3 -0.838 28.6 178.2-124.5 94.6 1.5 2.3 20.2 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.707 86.6 61.9 -65.2 -23.5 3.6 5.4 20.0 27 27 A G T 3 S+ 0 0 18 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.327 88.8 86.1 -83.6 6.3 5.3 4.0 16.9 28 28 A A < - 0 0 11 -3,-1.8 59,-2.9 57,-0.2 60,-0.2 -0.939 57.3-163.8-107.6 129.0 2.1 3.9 15.0 29 29 A D S S+ 0 0 77 -2,-0.5 59,-1.5 57,-0.2 2,-0.2 0.879 79.4 32.2 -66.7 -39.3 0.8 7.0 13.1 30 30 A D S S- 0 0 44 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.669 83.9-107.0-122.4 165.7 -2.7 5.4 12.8 31 31 A T - 0 0 1 43,-0.4 45,-2.8 -2,-0.2 2,-0.4 -0.838 36.3-173.0-100.4 124.4 -5.0 3.1 14.7 32 32 A V E -gH 76 84B 4 52,-1.9 52,-2.7 -2,-0.5 2,-0.3 -0.985 3.2-176.4-128.1 124.5 -5.4 -0.3 13.2 33 33 A I E -g 77 0B 0 43,-3.0 45,-2.4 -2,-0.4 47,-0.2 -0.887 32.7 -95.3-122.6 148.4 -7.8 -3.0 14.3 34 34 A E - 0 0 81 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.060 64.8 -63.0 -54.7 156.0 -8.4 -6.6 13.2 35 35 A E S S+ 0 0 146 43,-0.3 2,-0.3 42,-0.1 -1,-0.2 -0.180 79.8 125.9 -50.6 131.1 -11.0 -7.4 10.5 36 36 A X - 0 0 31 -3,-0.1 2,-0.4 2,-0.0 -3,-0.1 -0.937 59.5 -87.2-170.8 170.4 -14.5 -6.6 11.7 37 37 A N + 0 0 150 -2,-0.3 0, 0.0 -21,-0.0 0, 0.0 -0.776 38.3 179.9 -89.7 137.8 -17.6 -4.6 10.6 38 38 A L - 0 0 16 -2,-0.4 2,-0.1 2,-0.2 -2,-0.0 -0.963 34.2 -99.8-129.8 153.7 -17.9 -0.9 11.5 39 39 A P S S+ 0 0 100 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.349 78.0 17.7 -70.7 150.0 -20.8 1.3 10.5 40 40 A G S S- 0 0 59 -2,-0.1 2,-0.2 19,-0.1 -2,-0.2 -0.384 95.7 -27.4 94.4-168.7 -20.6 3.7 7.6 41 41 A X - 0 0 150 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.509 51.4-176.1 -89.5 145.9 -18.5 4.2 4.5 42 42 A W - 0 0 109 -2,-0.2 17,-0.2 17,-0.1 15,-0.0 -0.937 10.8-150.4-132.2 166.1 -14.9 3.1 4.1 43 43 A K E -I 58 0B 119 15,-1.4 15,-3.0 -2,-0.3 2,-0.1 -0.981 29.7 -98.8-133.3 152.0 -12.3 3.5 1.5 44 44 A P E +I 57 0B 106 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.370 46.8 166.2 -67.1 142.4 -9.3 1.3 0.6 45 45 A K E -I 56 0B 61 11,-2.1 11,-2.9 -2,-0.1 2,-0.4 -0.968 26.9-136.9-147.1 158.8 -5.9 2.3 1.9 46 46 A X E -I 55 0B 113 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.966 20.5-175.7-119.0 144.5 -2.4 0.8 2.3 47 47 A I E -I 54 0B 15 7,-2.2 7,-2.4 -2,-0.4 2,-0.3 -0.924 12.7-136.6-134.7 156.2 -0.2 1.1 5.3 48 48 A G E +I 53 0B 42 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.799 22.3 162.7-113.9 156.8 3.4 -0.0 6.2 49 49 A G E > -I 52 0B 23 3,-2.2 3,-1.0 101,-0.3 100,-0.1 -0.754 60.6 -58.2-147.6-160.9 5.1 -1.7 9.0 50 50 A I T 3 S+ 0 0 8 1,-0.2 101,-0.2 -2,-0.2 3,-0.1 0.770 132.0 38.3 -59.3 -33.9 8.4 -3.5 9.8 51 51 A G T 3 S- 0 0 23 99,-2.4 2,-0.3 1,-0.3 100,-0.3 0.461 120.1 -84.0-102.1 -1.7 7.7 -6.2 7.2 52 52 A G E < -I 49 0B 25 -3,-1.0 -3,-2.2 98,-0.7 2,-0.3 -0.956 63.7 -32.8 133.6-155.6 6.1 -4.3 4.3 53 53 A F E -I 48 0B 148 -2,-0.3 2,-0.3 98,-0.2 -5,-0.2 -0.787 40.5-172.3-113.5 148.7 2.6 -3.1 3.3 54 54 A I E -I 47 0B 26 -7,-2.4 -7,-2.2 -2,-0.3 2,-0.4 -0.930 26.5-114.0-130.7 158.9 -0.9 -4.4 3.9 55 55 A K E +I 46 0B 163 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.764 38.8 173.8 -91.3 136.9 -4.3 -3.3 2.6 56 56 A V E -I 45 0B 9 -11,-2.9 -11,-2.1 -2,-0.4 2,-0.5 -0.849 33.5-114.3-138.3 164.7 -6.8 -1.9 5.0 57 57 A R E -IJ 44 77B 107 20,-2.5 20,-2.5 -2,-0.3 2,-0.7 -0.941 29.6-144.5 -98.9 125.0 -10.3 -0.3 5.1 58 58 A Q E -IJ 43 76B 30 -15,-3.0 -15,-1.4 -2,-0.5 2,-0.5 -0.847 17.5-176.7 -97.5 116.3 -10.3 3.4 6.3 59 59 A Y E - J 0 75B 7 16,-2.5 16,-2.6 -2,-0.7 3,-0.3 -0.949 13.8-149.1-107.4 134.2 -13.2 4.5 8.4 60 60 A D E + 0 0 84 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.653 65.8 12.9-104.4 152.2 -13.4 8.1 9.4 61 61 A Q E S+ 0 0 138 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.866 76.1 164.1 59.9 45.2 -14.9 9.8 12.5 62 62 A I E - J 0 73B 15 11,-2.7 11,-2.1 -3,-0.3 2,-0.3 -0.844 37.0-126.9 -95.0 124.7 -15.4 6.6 14.6 63 63 A P E + J 0 72B 83 0, 0.0 -47,-0.6 0, 0.0 2,-0.4 -0.550 32.6 177.2 -68.8 132.7 -15.9 7.0 18.3 64 64 A V E -EJ 15 71B 5 7,-2.8 7,-1.9 -2,-0.3 2,-0.6 -0.995 20.8-150.7-136.7 131.2 -13.5 4.8 20.4 65 65 A E E -EJ 14 70B 48 -51,-2.5 -51,-2.1 -2,-0.4 2,-0.6 -0.923 15.1-166.2-105.2 122.9 -13.3 4.7 24.2 66 66 A I E > S-EJ 13 69B 0 3,-3.2 3,-2.0 -2,-0.6 -53,-0.2 -0.943 70.1 -30.6-118.0 108.3 -9.8 4.0 25.3 67 67 A X T 3 S- 0 0 52 -55,-2.2 -1,-0.2 -2,-0.6 -54,-0.1 0.878 128.2 -46.0 45.6 44.8 -9.3 3.0 28.9 68 68 A G T 3 S+ 0 0 49 -56,-0.2 2,-0.4 1,-0.2 -1,-0.3 0.531 117.5 113.5 80.9 5.7 -12.3 5.2 29.7 69 69 A H E < - J 0 66B 69 -3,-2.0 -3,-3.2 2,-0.0 2,-0.2 -0.936 62.5-127.4-112.1 132.6 -11.1 8.2 27.6 70 70 A K E + J 0 65B 156 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.516 30.3 167.9 -82.7 145.3 -13.1 9.2 24.6 71 71 A A E - 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