==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-APR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 29-JUN-09 3I2L . 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) . 9741.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 127 63.8 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 . 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 . 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 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 71 0, 0.0 198,-2.2 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 167.1 -2.7 6.3 34.4 2 2 A Q E -A 198 0A 135 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.977 360.0-164.8-106.4 127.2 1.1 6.0 34.4 3 3 A I E -A 197 0A 33 194,-3.0 194,-2.4 -2,-0.5 2,-0.1 -0.950 5.5-153.6-120.7 120.5 2.1 2.8 32.4 4 4 A T - 0 0 77 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.399 16.6-130.5 -84.9 171.6 5.5 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 0.148 75.2 106.3-118.6 19.9 7.0 -0.8 29.7 6 6 A W S S+ 0 0 182 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.803 94.7 31.5 -69.0 -26.3 8.3 -4.0 31.4 7 7 A K S S- 0 0 173 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.862 111.9 -79.6-119.3 160.4 5.2 -5.6 29.8 8 8 A R - 0 0 115 -2,-0.3 2,-2.4 1,-0.1 119,-0.1 -0.357 46.4-116.5 -54.2 135.5 3.4 -4.7 26.5 9 9 A P + 0 0 4 0, 0.0 15,-2.5 0, 0.0 2,-0.4 -0.430 52.5 166.5 -78.6 68.1 1.1 -1.6 27.1 10 10 A L E +D 23 0B 48 -2,-2.4 2,-0.3 13,-0.2 13,-0.2 -0.719 6.5 171.9 -86.5 129.4 -2.1 -3.6 26.3 11 11 A V E -D 22 0B 16 11,-2.8 11,-2.5 -2,-0.4 2,-0.4 -0.922 34.7-102.3-133.2 164.3 -5.3 -1.9 27.3 12 12 A T E -D 21 0B 81 -2,-0.3 55,-2.3 9,-0.2 2,-0.3 -0.723 38.1-176.2 -87.2 134.6 -9.1 -2.4 26.9 13 13 A I E -DE 20 66B 1 7,-2.9 7,-2.4 -2,-0.4 2,-0.4 -0.869 19.4-141.9-121.1 157.6 -10.8 -0.2 24.3 14 14 A R E +DE 19 65B 117 51,-2.0 51,-2.3 -2,-0.3 2,-0.3 -0.997 30.2 160.1-116.1 131.0 -14.5 0.1 23.2 15 15 A I E > +DE 18 64B 3 3,-2.4 3,-2.0 -2,-0.4 49,-0.1 -0.976 68.2 1.8-154.5 130.8 -15.2 0.6 19.5 16 16 A G T 3 S- 0 0 56 47,-0.7 3,-0.1 -2,-0.3 48,-0.1 0.737 130.3 -62.5 59.0 21.9 -18.5 0.0 17.6 17 17 A G T 3 S+ 0 0 66 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.550 116.2 110.3 80.0 9.4 -20.0 -0.9 21.0 18 18 A Q E < -D 15 0B 103 -3,-2.0 -3,-2.4 0, 0.0 2,-0.3 -0.927 66.5-122.6-118.7 141.4 -17.6 -3.9 21.4 19 19 A L E +D 14 0B 117 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.624 34.9 168.2 -80.3 135.1 -14.6 -4.4 23.7 20 20 A K E -D 13 0B 30 -7,-2.4 -7,-2.9 -2,-0.3 2,-0.4 -0.956 33.2-122.2-136.6 160.7 -11.2 -5.2 22.4 21 21 A E E +D 12 0B 117 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.875 37.7 175.0 -99.5 139.0 -7.5 -5.3 23.7 22 22 A A E -D 11 0B 0 -11,-2.5 -11,-2.8 -2,-0.4 2,-0.5 -0.985 30.3-118.3-147.9 153.3 -5.0 -3.0 21.9 23 23 A L E -Df 10 84B 10 60,-3.0 62,-2.8 -2,-0.3 2,-0.7 -0.796 24.3-129.4 -92.8 126.2 -1.4 -2.0 22.2 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.5 62,-0.2 -0.699 35.1-171.4 -75.0 117.0 -0.7 1.7 22.9 25 25 A D > + 0 0 3 60,-2.9 3,-2.1 -2,-0.7 62,-0.3 -0.826 29.0 179.5-127.2 97.0 1.8 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 0.685 87.4 63.1 -67.8 -14.6 3.9 5.6 20.0 27 27 A G T 3 S+ 0 0 2 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.344 88.9 85.3 -88.3 7.0 5.6 4.2 16.9 28 28 A A < - 0 0 0 -3,-2.1 59,-3.2 57,-0.2 60,-0.2 -0.932 57.7-164.6-110.5 127.5 2.3 4.1 15.0 29 29 A D S S+ 0 0 37 -2,-0.5 59,-1.5 57,-0.2 2,-0.2 0.875 78.9 32.5 -66.3 -39.4 1.0 7.2 13.2 30 30 A D S S- 0 0 29 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.643 83.9-106.8-119.6 167.5 -2.5 5.6 12.9 31 31 A T - 0 0 1 43,-0.4 45,-2.8 -2,-0.2 2,-0.4 -0.875 34.3-171.8-101.4 127.5 -4.8 3.3 14.7 32 32 A V E -gH 76 84B 0 52,-2.1 52,-3.0 -2,-0.5 2,-0.3 -0.985 2.1-174.0-131.9 121.2 -5.2 -0.2 13.2 33 33 A I E -g 77 0B 0 43,-3.0 45,-2.5 -2,-0.4 47,-0.2 -0.872 31.1-100.4-118.4 145.4 -7.7 -2.8 14.3 34 34 A E - 0 0 81 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.081 65.5 -61.5 -54.6 158.9 -8.1 -6.4 13.3 35 35 A E S S+ 0 0 147 43,-0.2 2,-0.3 42,-0.1 -1,-0.2 -0.166 79.9 129.5 -50.5 132.2 -10.9 -7.2 10.8 36 36 A X - 0 0 28 -3,-0.1 2,-0.4 2,-0.0 -3,-0.1 -0.926 57.6 -93.2-167.8 167.0 -14.4 -6.4 12.1 37 37 A N - 0 0 137 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.843 35.7-173.0 -96.0 139.1 -17.4 -4.4 10.9 38 38 A L - 0 0 15 -2,-0.4 2,-0.2 2,-0.2 -2,-0.0 -0.951 29.7-108.0-123.1 145.0 -17.8 -0.8 11.7 39 39 A P S S+ 0 0 98 0, 0.0 2,-0.2 0, 0.0 -23,-0.1 -0.521 81.8 38.2 -66.1 138.3 -20.9 1.3 11.0 40 40 A G S S- 0 0 41 -2,-0.2 2,-0.3 19,-0.1 -2,-0.2 -0.532 96.1 -56.4 112.5-179.9 -20.4 3.9 8.2 41 41 A X - 0 0 201 -2,-0.2 19,-0.5 19,-0.1 2,-0.3 -0.654 49.0-162.9 -95.2 155.5 -18.6 4.0 4.9 42 42 A W - 0 0 99 -2,-0.3 17,-0.2 17,-0.1 34,-0.1 -0.845 7.9-143.5-129.6 164.1 -15.0 3.3 4.6 43 43 A K E -I 58 0B 113 15,-1.7 15,-3.0 -2,-0.3 2,-0.1 -0.990 27.9-105.6-127.3 143.7 -12.3 3.9 1.9 44 44 A P E +I 57 0B 89 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.434 44.6 165.5 -70.0 142.3 -9.4 1.6 0.9 45 45 A K E -I 56 0B 66 11,-2.2 11,-3.0 -2,-0.1 2,-0.4 -0.943 28.9-135.4-145.9 157.9 -5.9 2.6 2.0 46 46 A X E -I 55 0B 120 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.971 23.3-179.0-117.3 142.0 -2.5 1.0 2.2 47 47 A I E -I 54 0B 5 7,-2.3 7,-2.7 -2,-0.4 2,-0.3 -0.959 13.5-138.6-135.6 154.3 -0.2 1.4 5.3 48 48 A G E +I 53 0B 1 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.800 18.8 172.0-123.8 150.7 3.2 0.0 6.0 49 49 A G E > -I 52 0B 5 3,-2.1 3,-0.8 101,-0.4 100,-0.1 -0.743 57.9 -68.4-133.3-170.8 5.1 -1.5 8.9 50 50 A X T 3 S+ 0 0 17 -2,-0.2 101,-0.1 1,-0.2 3,-0.1 0.798 130.9 44.1 -53.0 -34.3 8.4 -3.1 9.5 51 51 A G T 3 S- 0 0 23 99,-2.0 2,-0.3 1,-0.3 100,-0.3 0.639 121.3 -80.3 -94.0 -17.0 7.4 -6.1 7.4 52 52 A G E < -I 49 0B 25 98,-0.9 -3,-2.1 -3,-0.8 -1,-0.3 -0.935 61.1 -43.6 144.6-167.0 5.8 -4.5 4.4 53 53 A F E -I 48 0B 142 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.719 41.6-168.7-101.7 145.9 2.5 -3.0 3.4 54 54 A I E -I 47 0B 22 -7,-2.7 -7,-2.3 -2,-0.3 2,-0.4 -0.942 24.1-118.1-127.1 156.2 -1.1 -4.1 4.0 55 55 A K E +I 46 0B 97 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.761 38.7 177.4 -88.6 134.6 -4.5 -3.1 2.6 56 56 A V E -I 45 0B 1 -11,-3.0 -11,-2.2 -2,-0.4 2,-0.5 -0.883 32.8-116.8-132.8 164.6 -6.9 -1.6 5.1 57 57 A R E -IJ 44 77B 93 20,-2.6 20,-2.5 -2,-0.3 2,-0.6 -0.926 31.2-145.2 -98.0 121.7 -10.4 -0.1 5.3 58 58 A Q E -IJ 43 76B 28 -15,-3.0 -15,-1.7 -2,-0.5 2,-0.4 -0.841 17.6-176.8 -92.7 120.5 -10.3 3.5 6.5 59 59 A Y E - J 0 75B 3 16,-2.6 16,-2.7 -2,-0.6 3,-0.3 -0.964 12.7-151.6-111.7 131.3 -13.2 4.7 8.7 60 60 A D E + 0 0 76 -19,-0.5 14,-0.2 -2,-0.4 13,-0.1 -0.678 66.1 15.7-101.7 155.6 -13.3 8.3 9.8 61 61 A Q E S+ 0 0 72 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.874 77.7 162.6 59.5 45.4 -14.8 10.0 12.8 62 62 A I E - J 0 73B 15 11,-2.9 11,-2.3 -3,-0.3 2,-0.2 -0.836 39.0-124.7 -97.9 125.5 -15.2 6.8 14.8 63 63 A P E + J 0 72B 86 0, 0.0 -47,-0.7 0, 0.0 2,-0.4 -0.506 33.5 177.3 -67.3 131.3 -15.7 7.0 18.6 64 64 A V E -EJ 15 71B 5 7,-2.7 7,-2.1 -2,-0.2 2,-0.5 -0.994 18.4-153.6-135.1 128.8 -13.2 4.9 20.5 65 65 A E E -EJ 14 70B 41 -51,-2.3 -51,-2.0 -2,-0.4 2,-0.6 -0.904 12.0-166.0-103.7 126.4 -12.9 4.8 24.3 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-1.9 -2,-0.5 -53,-0.2 -0.940 71.9 -30.0-118.9 112.3 -9.4 3.9 25.5 67 67 A X T 3 S- 0 0 55 -55,-2.3 -1,-0.2 -2,-0.6 -54,-0.1 0.900 128.4 -46.4 46.7 41.5 -9.1 2.9 29.2 68 68 A G T 3 S+ 0 0 50 1,-0.2 2,-0.5 -56,-0.2 -1,-0.3 0.543 116.1 116.0 81.0 4.0 -12.1 5.2 29.9 69 69 A H E < - J 0 66B 69 -3,-1.9 -3,-3.1 2,-0.0 2,-0.3 -0.923 61.5-127.5-109.3 135.7 -10.9 8.1 27.9 70 70 A K E + J 0 65B 158 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.560 30.7 166.0 -90.3 139.8 -12.8 9.3 24.8 71 71 A A E - 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