==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 02-OCT-12 4HDP . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR C.H.SHEN,H.ZHANG,I.T.WEBER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10170.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 124 62.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 36.4 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 . 13 6.6 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 B P 0 0 89 0, 0.0 198,-2.2 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 168.6 -29.6 3.9 -18.4 2 2 B Q E -A 198 0A 129 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.994 360.0-159.5-118.5 123.5 -29.3 6.3 -21.2 3 3 B I E -A 197 0A 36 194,-3.7 194,-2.4 -2,-0.5 2,-0.1 -0.914 5.4-148.9-107.9 118.9 -28.5 9.8 -20.1 4 4 B T - 0 0 73 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.390 13.3-131.7 -81.1 170.3 -29.3 12.7 -22.5 5 5 B L S S+ 0 0 1 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.192 75.1 106.8-117.3 17.9 -27.1 15.8 -22.5 6 6 B W S S+ 0 0 181 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.812 93.3 25.7 -59.7 -33.9 -29.6 18.6 -22.3 7 7 B K S S- 0 0 168 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.782 110.7 -72.5-122.7 166.7 -28.6 19.1 -18.7 8 8 B R - 0 0 135 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.439 49.0-119.2 -60.4 133.7 -25.4 18.3 -16.8 9 9 B P + 0 0 4 0, 0.0 15,-2.8 0, 0.0 2,-0.3 -0.507 48.3 171.1 -80.9 78.2 -25.1 14.5 -16.3 10 10 B L E +D 23 0B 71 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.728 6.4 175.0 -90.5 138.1 -25.1 14.5 -12.6 11 11 B V E -D 22 0B 19 11,-2.8 11,-2.6 -2,-0.3 2,-0.4 -0.906 32.7-106.2-135.2 162.2 -25.3 11.3 -10.5 12 12 B T E -D 21 0B 90 -2,-0.3 55,-2.6 9,-0.2 2,-0.3 -0.782 37.6-173.1 -88.1 134.8 -25.2 10.3 -6.9 13 13 B I E -DE 20 66B 1 7,-3.4 7,-2.3 -2,-0.4 2,-0.5 -0.866 19.1-144.1-120.4 159.2 -22.1 8.6 -5.8 14 14 B K E +DE 19 65B 99 51,-2.1 51,-2.2 -2,-0.3 2,-0.4 -0.994 31.0 158.4-121.2 123.6 -21.0 7.0 -2.6 15 15 B I E > -DE 18 64B 1 3,-2.5 3,-2.3 -2,-0.5 49,-0.1 -0.994 66.6 -2.6-146.8 133.8 -17.4 7.4 -1.6 16 16 B G T 3 S- 0 0 46 47,-0.6 21,-0.1 -2,-0.4 3,-0.1 0.781 129.2 -58.1 55.0 29.9 -15.7 7.1 1.8 17 17 B G T 3 S+ 0 0 68 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.414 116.3 110.7 78.9 5.5 -19.1 6.4 3.3 18 18 B Q E < -D 15 0B 82 -3,-2.3 -3,-2.5 2,-0.0 2,-0.4 -0.833 64.7-131.1-110.9 144.6 -20.5 9.7 2.1 19 19 B L E +D 14 0B 122 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.824 34.5 169.6 -91.9 134.8 -23.0 10.6 -0.6 20 20 B K E -D 13 0B 29 -7,-2.3 -7,-3.4 -2,-0.4 2,-0.4 -0.952 34.7-120.5-138.8 158.2 -22.0 13.2 -3.1 21 21 B E E +D 12 0B 128 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.860 39.1 178.3 -91.8 132.6 -23.3 14.6 -6.4 22 22 B A E -D 11 0B 1 -11,-2.6 -11,-2.8 -2,-0.4 2,-0.5 -0.981 28.1-119.2-145.5 153.5 -20.8 14.2 -9.3 23 23 B L E -Df 10 84B 12 60,-2.8 62,-2.9 -2,-0.3 2,-0.7 -0.796 21.8-130.5 -92.2 126.8 -20.6 14.9 -13.0 24 24 B L E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.5 62,-0.1 -0.692 37.7-173.3 -75.0 111.0 -20.1 12.1 -15.5 25 25 B D > + 0 0 17 60,-2.7 3,-1.7 -2,-0.7 62,-0.3 -0.816 28.4 178.4-126.2 97.0 -17.2 13.6 -17.4 26 26 B T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.709 85.7 61.7 -70.2 -16.9 -15.9 12.0 -20.5 27 27 B G T 3 S+ 0 0 19 96,-0.1 2,-0.5 81,-0.1 -1,-0.3 0.433 89.1 85.9 -84.4 -0.6 -13.3 14.9 -20.9 28 28 B A < - 0 0 17 -3,-1.7 59,-3.2 57,-0.2 60,-0.2 -0.894 56.1-168.3-104.9 121.2 -11.7 14.0 -17.6 29 29 B D S S+ 0 0 48 -2,-0.5 59,-1.5 57,-0.2 2,-0.3 0.876 77.8 40.9 -62.4 -40.4 -9.0 11.3 -17.6 30 30 B D S S- 0 0 55 57,-0.2 2,-0.4 56,-0.1 57,-0.1 -0.734 83.7-115.1-117.0 153.8 -9.1 11.2 -13.8 31 31 B T - 0 0 0 43,-0.5 45,-2.6 -2,-0.3 2,-0.4 -0.804 34.3-171.8 -91.8 126.4 -11.8 11.3 -11.1 32 32 B V E -gH 76 84B 6 52,-2.0 52,-3.0 -2,-0.4 2,-0.4 -0.995 3.2-174.7-130.6 122.3 -11.5 14.4 -8.9 33 33 B I E -g 77 0B 0 43,-2.9 45,-2.2 -2,-0.4 3,-0.2 -0.924 29.4-103.7-118.5 144.6 -13.4 14.9 -5.7 34 34 B E - 0 0 80 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.115 67.4 -54.4 -59.3 163.9 -13.7 17.9 -3.4 35 35 B E S S+ 0 0 112 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.056 79.2 132.5 -54.0 132.0 -11.8 17.9 -0.1 36 36 B M - 0 0 16 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.933 55.0 -95.4-165.5 161.5 -12.7 14.9 2.1 37 37 B S - 0 0 96 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.710 36.3-178.6 -87.1 141.2 -10.8 12.2 4.1 38 38 B L - 0 0 9 -2,-0.3 2,-0.1 2,-0.1 -2,-0.0 -0.979 27.3-111.8-132.9 149.6 -10.0 8.9 2.6 39 39 B P S S+ 0 0 103 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.385 70.6 19.8 -81.4 160.2 -8.2 6.0 4.2 40 40 B G S S- 0 0 66 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.273 96.0 -18.6 85.1-164.9 -4.8 4.7 3.3 41 41 B R + 0 0 237 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.299 54.2 175.9 -78.7 155.8 -1.8 6.0 1.5 42 42 B W - 0 0 133 17,-0.2 17,-0.2 -2,-0.1 15,-0.0 -0.977 13.6-156.8-150.1 163.9 -1.7 8.9 -0.8 43 43 B K E -I 58 0B 111 15,-1.5 15,-3.0 -2,-0.3 2,-0.1 -0.982 30.6 -98.0-142.4 153.6 0.8 10.9 -2.8 44 44 B P E +I 57 0B 80 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.415 41.8 171.0 -75.2 150.7 0.7 14.4 -4.2 45 45 B K E -I 56 0B 76 11,-2.0 11,-3.1 -2,-0.1 2,-0.4 -0.979 26.6-137.3-150.8 151.1 -0.1 15.2 -7.8 46 46 B M E -I 55 0B 115 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.975 22.1-169.4-109.7 136.9 -0.8 18.2 -10.0 47 47 B I E -I 54 0B 12 7,-2.5 7,-2.4 -2,-0.4 2,-0.2 -0.969 7.4-146.5-128.8 145.4 -3.7 18.1 -12.4 48 48 B G E +I 53 0B 39 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.470 24.4 150.4-103.1 171.1 -4.5 20.4 -15.1 49 49 B G E > -I 52 0B 29 3,-0.9 3,-1.1 -2,-0.2 100,-0.0 -0.820 63.0 -46.2-172.3-154.4 -7.7 21.7 -16.7 50 50 B V T 3 S+ 0 0 25 -2,-0.3 3,-0.1 1,-0.2 103,-0.1 0.822 130.4 35.1 -62.3 -41.5 -9.0 24.7 -18.4 51 51 B G T 3 S- 0 0 25 101,-0.3 2,-0.3 1,-0.3 -1,-0.2 0.166 121.6 -80.1-103.7 14.4 -7.8 27.4 -16.0 52 52 B G E < -I 49 0B 30 -3,-1.1 -3,-0.9 100,-0.1 99,-0.4 -0.867 66.6 -40.9 122.3-156.7 -4.4 26.0 -15.0 53 53 B F E -I 48 0B 134 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.770 36.8-162.5-111.5 152.1 -3.4 23.3 -12.4 54 54 B I E -I 47 0B 21 -7,-2.4 -7,-2.5 -2,-0.3 2,-0.4 -0.947 24.5-119.8-125.0 152.6 -4.4 22.3 -8.9 55 55 B K E +I 46 0B 145 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.790 39.1 175.1 -90.1 134.8 -2.6 20.2 -6.4 56 56 B V E -I 45 0B 3 -11,-3.1 -11,-2.0 -2,-0.4 2,-0.5 -0.853 33.6-114.5-132.4 164.9 -4.4 17.1 -5.3 57 57 B R E -IJ 44 77B 51 20,-2.7 20,-2.5 -2,-0.3 2,-0.6 -0.923 29.6-143.6-100.1 130.0 -3.9 14.0 -3.1 58 58 B Q E -IJ 43 76B 28 -15,-3.0 -15,-1.5 -2,-0.5 2,-0.5 -0.865 17.8-176.0 -99.2 115.5 -3.9 10.8 -5.1 59 59 B Y E - J 0 75B 8 16,-2.7 16,-2.7 -2,-0.6 3,-0.3 -0.954 11.2-153.6-108.6 128.6 -5.5 7.8 -3.4 60 60 B D E + 0 0 69 -2,-0.5 14,-0.2 -19,-0.5 -19,-0.1 -0.622 67.3 24.1 -98.9 160.3 -5.3 4.4 -5.1 61 61 B Q E S+ 0 0 162 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.909 77.0 160.2 56.1 51.2 -7.6 1.4 -4.9 62 62 B I E - J 0 73B 17 11,-2.8 11,-1.8 -3,-0.3 2,-0.4 -0.887 34.2-136.6-101.9 129.6 -10.7 3.4 -3.7 63 63 B I E + J 0 72B 111 -2,-0.5 -47,-0.6 9,-0.2 2,-0.4 -0.697 26.3 177.9 -87.8 134.5 -14.1 1.9 -4.0 64 64 B I E -EJ 15 71B 1 7,-2.8 7,-2.5 -2,-0.4 2,-0.5 -0.968 24.6-142.6-131.2 147.2 -16.8 4.1 -5.3 65 65 B E E -EJ 14 70B 69 -51,-2.2 -51,-2.1 -2,-0.4 2,-0.6 -0.973 19.9-166.4-106.4 121.2 -20.5 3.4 -6.0 66 66 B I E > S-EJ 13 69B 0 3,-2.9 3,-2.2 -2,-0.5 -53,-0.2 -0.964 70.5 -32.5-119.8 110.4 -21.7 5.4 -9.1 67 67 B A T 3 S- 0 0 41 -55,-2.6 -1,-0.2 -2,-0.6 -54,-0.1 0.860 129.3 -43.0 45.3 44.1 -25.4 5.6 -9.7 68 68 B G T 3 S+ 0 0 54 -56,-0.3 2,-0.6 1,-0.2 -1,-0.3 0.373 117.7 109.8 93.4 -12.5 -25.7 2.2 -8.1 69 69 B H E < - 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