==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 03-OCT-12 4HE9 . 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) . 10175.0 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 . 71 35.9 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 . 5 2.5 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 6.1 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 1 2 0 3 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 83 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 168.1 29.6 3.8 17.9 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.975 360.0-161.9-105.2 125.2 29.4 6.1 20.9 3 3 A I E -A 197 0A 35 194,-3.3 194,-2.6 -2,-0.5 2,-0.1 -0.954 4.0-150.4-115.7 119.4 28.6 9.7 19.9 4 4 A T - 0 0 69 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.342 13.8-131.8 -80.0 168.3 29.3 12.6 22.2 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.147 74.2 108.0-117.8 19.5 27.1 15.7 22.2 6 6 A W S S+ 0 0 188 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.826 94.5 22.9 -60.4 -34.4 29.7 18.5 22.1 7 7 A K S S- 0 0 169 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.804 111.7 -69.9-124.4 165.4 28.6 19.0 18.5 8 8 A R - 0 0 141 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.363 49.7-119.5 -55.8 133.7 25.4 18.1 16.6 9 9 A P + 0 0 4 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.496 48.1 170.2 -83.4 80.1 25.2 14.4 16.2 10 10 A L E +D 23 0B 69 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.732 6.3 173.7 -92.8 137.6 25.1 14.3 12.4 11 11 A V E -D 22 0B 19 11,-2.7 11,-2.7 -2,-0.4 2,-0.4 -0.899 34.5-102.0-133.9 164.3 25.5 11.1 10.5 12 12 A T E -D 21 0B 88 -2,-0.3 55,-2.7 9,-0.2 2,-0.3 -0.766 39.0-173.9 -85.9 134.4 25.2 10.1 6.8 13 13 A I E -DE 20 66B 1 7,-3.0 7,-2.3 -2,-0.4 2,-0.5 -0.883 19.1-143.4-121.5 158.6 22.1 8.4 5.7 14 14 A K E +DE 19 65B 77 51,-2.1 51,-1.9 -2,-0.3 2,-0.3 -0.994 31.1 158.9-121.6 122.1 21.0 6.8 2.5 15 15 A I E > -DE 18 64B 1 3,-2.4 3,-2.2 -2,-0.5 49,-0.1 -0.993 66.7 -2.1-145.3 130.4 17.4 7.3 1.5 16 16 A G T 3 S- 0 0 45 47,-0.6 3,-0.1 -2,-0.3 21,-0.1 0.808 129.5 -59.0 60.9 29.0 15.7 7.0 -1.9 17 17 A G T 3 S+ 0 0 63 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.465 116.5 113.3 75.1 7.3 19.1 6.2 -3.4 18 18 A Q E < -D 15 0B 76 -3,-2.2 -3,-2.4 2,-0.0 2,-0.4 -0.855 63.8-132.8-112.7 142.7 20.5 9.6 -2.1 19 19 A L E +D 14 0B 119 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.803 34.3 168.9 -93.9 134.5 23.1 10.3 0.5 20 20 A K E -D 13 0B 30 -7,-2.3 -7,-3.0 -2,-0.4 2,-0.4 -0.960 35.5-119.8-138.8 157.7 22.2 13.0 3.0 21 21 A E E +D 12 0B 129 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.816 39.7 178.0 -92.3 138.0 23.4 14.3 6.3 22 22 A A E -D 11 0B 0 -11,-2.7 -11,-2.7 -2,-0.4 2,-0.5 -0.990 28.1-118.0-147.5 153.3 20.9 14.0 9.2 23 23 A L E -Df 10 84B 10 60,-2.5 62,-3.0 -2,-0.3 2,-0.7 -0.767 21.2-131.1 -91.5 127.7 20.7 14.7 12.9 24 24 A L E - f 0 85B 1 -15,-2.7 2,-0.6 -2,-0.5 62,-0.2 -0.698 37.3-173.1 -76.2 111.9 20.1 11.9 15.4 25 25 A D > + 0 0 16 60,-2.8 3,-1.6 -2,-0.7 62,-0.3 -0.848 28.3 179.6-127.5 94.8 17.3 13.5 17.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 98,-0.1 1,-0.3 -1,-0.1 0.696 86.2 61.6 -65.0 -18.6 15.9 11.9 20.5 27 27 A G T 3 S+ 0 0 19 96,-0.1 2,-0.6 81,-0.1 -1,-0.3 0.426 88.4 85.3 -84.0 -2.7 13.4 14.8 20.8 28 28 A A < - 0 0 18 -3,-1.6 59,-3.1 57,-0.2 60,-0.2 -0.892 56.4-167.2-103.0 121.0 11.7 14.0 17.5 29 29 A D S S+ 0 0 46 -2,-0.6 59,-1.4 57,-0.2 2,-0.3 0.890 78.4 40.2 -62.4 -40.1 9.0 11.4 17.5 30 30 A D S S- 0 0 52 57,-0.2 2,-0.4 56,-0.1 57,-0.1 -0.740 84.4-113.6-116.1 150.1 9.2 11.2 13.7 31 31 A T - 0 0 0 43,-0.5 45,-2.7 -2,-0.3 2,-0.4 -0.779 33.3-169.6 -86.1 130.8 11.8 11.3 11.0 32 32 A V E -gH 76 84B 6 52,-2.0 52,-3.0 -2,-0.4 2,-0.4 -0.992 3.5-174.5-131.8 120.1 11.6 14.4 8.9 33 33 A I E -g 77 0B 0 43,-3.0 45,-2.1 -2,-0.4 47,-0.2 -0.893 29.9-103.1-118.6 142.9 13.6 14.8 5.6 34 34 A E - 0 0 77 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.071 66.7 -56.7 -57.3 161.1 14.0 17.8 3.3 35 35 A E S S+ 0 0 102 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.152 78.9 133.2 -55.0 130.0 12.0 17.9 0.1 36 36 A M - 0 0 17 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.935 55.4 -98.2-162.6 162.0 12.7 14.9 -2.1 37 37 A S - 0 0 96 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.690 36.6-178.2 -88.9 143.3 10.7 12.4 -4.1 38 38 A L - 0 0 16 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.986 28.0-109.4-132.5 150.7 10.0 9.0 -2.6 39 39 A P S S+ 0 0 101 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.371 73.0 29.1 -77.5 158.5 8.1 6.1 -4.2 40 40 A G S S- 0 0 67 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.321 96.0 -31.8 95.3-174.7 4.6 4.9 -3.2 41 41 A R - 0 0 231 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.415 53.2-174.8 -82.2 157.9 1.6 6.6 -1.6 42 42 A W E -I 59 0B 133 17,-0.2 17,-0.2 -2,-0.1 -2,-0.0 -0.969 10.5-157.0-142.5 164.7 1.7 9.4 0.8 43 43 A K E -I 58 0B 111 15,-1.5 15,-3.1 -2,-0.3 2,-0.1 -0.978 30.5-100.1-143.5 149.3 -0.8 11.4 2.9 44 44 A P E +I 57 0B 82 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.413 39.7 176.2 -75.4 154.7 -0.6 14.8 4.4 45 45 A K E -I 56 0B 74 11,-2.2 11,-2.8 -2,-0.1 2,-0.5 -0.983 24.5-138.4-148.8 151.8 0.4 15.5 8.0 46 46 A M E -I 55 0B 115 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.977 21.8-171.6-111.5 128.8 1.0 18.5 10.3 47 47 A I E -I 54 0B 18 7,-2.5 7,-2.5 -2,-0.5 2,-0.3 -0.932 7.0-151.9-120.2 150.3 3.9 18.2 12.7 48 48 A G E +I 53 0B 45 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.834 27.3 126.3-133.0 151.8 4.7 20.8 15.6 49 49 A G E > S-I 52 0B 21 3,-2.0 3,-1.4 -2,-0.3 100,-0.1 -0.758 70.6 -15.5-172.6-153.5 7.7 22.1 17.6 50 50 A I T 3 S+ 0 0 31 1,-0.2 101,-0.2 -2,-0.2 103,-0.1 0.757 133.5 30.2 -53.0 -39.8 9.5 25.2 18.6 51 51 A G T 3 S- 0 0 32 99,-2.0 2,-0.4 101,-0.3 -1,-0.2 0.291 116.2 -89.3-108.4 9.7 7.8 27.5 16.0 52 52 A G E < S-I 49 0B 29 -3,-1.4 -3,-2.0 98,-0.4 2,-0.3 -0.991 71.9 -30.2 130.1-124.7 4.3 26.1 15.4 53 53 A F E -I 48 0B 133 -2,-0.4 2,-0.4 98,-0.2 -5,-0.2 -0.907 40.0-157.1-128.9 155.1 3.6 23.5 12.8 54 54 A M E -I 47 0B 20 -7,-2.5 -7,-2.5 -2,-0.3 2,-0.4 -0.997 22.0-126.3-133.0 137.5 4.8 22.4 9.4 55 55 A K E +I 46 0B 146 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.687 37.4 172.0 -80.1 133.8 2.9 20.5 6.7 56 56 A V E -I 45 0B 4 -11,-2.8 -11,-2.2 -2,-0.4 2,-0.5 -0.874 35.0-114.4-133.9 167.0 4.6 17.4 5.5 57 57 A R E -IJ 44 77B 51 20,-2.6 20,-2.6 -2,-0.3 2,-0.6 -0.929 29.5-143.1-101.7 128.3 4.0 14.4 3.3 58 58 A Q E -IJ 43 76B 31 -15,-3.1 -15,-1.5 -2,-0.5 2,-0.4 -0.849 17.8-175.9 -97.8 116.6 3.9 11.1 5.2 59 59 A Y E -IJ 42 75B 10 16,-2.7 16,-2.8 -2,-0.6 3,-0.3 -0.942 11.9-153.0-109.4 127.7 5.4 8.1 3.3 60 60 A D E + 0 0 74 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.664 67.0 23.8 -99.3 160.7 5.2 4.7 5.1 61 61 A Q E S+ 0 0 165 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.920 76.7 160.4 56.8 51.0 7.5 1.6 4.7 62 62 A I E - J 0 73B 15 11,-2.7 11,-1.9 -3,-0.3 2,-0.4 -0.877 33.4-135.9-105.9 130.7 10.6 3.5 3.6 63 63 A I E + J 0 72B 105 -2,-0.5 -47,-0.6 9,-0.2 2,-0.3 -0.709 26.2 179.0 -86.1 141.4 14.0 1.9 3.9 64 64 A I E -EJ 15 71B 1 7,-3.2 7,-2.5 -2,-0.4 2,-0.5 -0.912 25.4-145.5-138.1 152.6 16.8 3.9 5.2 65 65 A E E -EJ 14 70B 72 -51,-1.9 -51,-2.1 -2,-0.3 2,-0.6 -0.994 19.4-169.5-116.2 122.1 20.4 3.3 6.0 66 66 A I E > S-EJ 13 69B 0 3,-2.9 3,-2.2 -2,-0.5 -53,-0.2 -0.947 71.2 -30.8-117.7 110.3 21.6 5.3 9.0 67 67 A A T 3 S- 0 0 40 -55,-2.7 -1,-0.2 -2,-0.6 -54,-0.1 0.869 129.4 -43.3 45.9 42.5 25.3 5.3 9.6 68 68 A G T 3 S+ 0 0 54 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.426 117.9 110.7 91.8 -6.9 25.5 1.9 8.1 69 69 A H E < - J 0 66B 70 -3,-2.2 -3,-2.9 2,-0.0 2,-0.2 -0.925 59.3-139.9-110.8 121.9 22.5 0.4 9.9 70 70 A K E + J 0 65B 159 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.510 29.5 160.8 -83.5 147.2 19.3 -0.4 7.8 71 71 A A E - J 0 64B 11 -7,-2.5 -7,-3.2 -2,-0.2 2,-0.4 -0.972 25.3-142.3-153.3 162.5 15.8 0.3 9.1 72 72 A I E + J 0 63B 80 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.980 40.2 106.1-131.8 142.9 12.3 0.7 7.7 73 73 A G E - 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