==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDORLASE/HYDORLASE INHIBITOR 01-JUL-11 3SPK . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR Y.WANG,Z.LIU,J.S.BRUNZELLE,I.A.KOVARI,L.C.KOVARI . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10306.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 127 64.1 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 . 22 11.1 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 1 0 0 1 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 84 0, 0.0 198,-2.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 169.0 -13.0 39.7 2.4 2 2 A Q E -A 198 0A 128 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.921 360.0-163.5 -98.9 136.2 -14.6 38.0 -0.5 3 3 A I E -A 197 0A 35 194,-3.0 194,-2.7 -2,-0.4 2,-0.1 -0.989 4.4-151.0-125.4 122.0 -12.5 35.3 -2.1 4 4 A T - 0 0 73 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.307 16.6-127.8 -84.8 176.0 -13.2 33.9 -5.6 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.191 75.6 107.8-120.3 18.8 -12.3 30.3 -6.6 6 6 A W S S+ 0 0 168 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.756 95.1 21.8 -67.2 -24.3 -10.4 30.8 -9.9 7 7 A K S S- 0 0 150 -3,-0.2 0, 0.0 3,-0.0 0, 0.0 -0.867 110.9 -69.6-132.1 169.0 -7.3 30.0 -7.9 8 8 A R - 0 0 123 -2,-0.3 2,-1.9 1,-0.1 119,-0.1 -0.400 47.6-121.0 -56.2 134.5 -6.7 28.1 -4.7 9 9 A P + 0 0 5 0, 0.0 15,-2.9 0, 0.0 2,-0.4 -0.482 47.0 170.9 -81.8 81.9 -8.0 30.0 -1.6 10 10 A I E -D 23 0B 65 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.734 8.0-179.3 -95.2 133.1 -4.7 30.3 0.2 11 11 A V E -D 22 0B 11 11,-2.9 11,-2.4 -2,-0.4 2,-0.4 -0.896 28.9-109.4-129.1 159.4 -4.2 32.4 3.3 12 12 A T E -D 21 0B 82 -2,-0.3 55,-2.3 9,-0.2 2,-0.3 -0.732 37.0-174.2 -87.8 137.4 -1.4 33.3 5.7 13 13 A I E -DE 20 66B 3 7,-3.0 7,-2.3 -2,-0.4 2,-0.4 -0.920 19.6-148.3-126.6 156.6 -1.6 31.9 9.2 14 14 A K E +DE 19 65B 105 51,-2.1 51,-2.5 -2,-0.3 2,-0.3 -0.997 28.2 161.0-123.0 127.9 0.4 32.2 12.4 15 15 A I E > -DE 18 64B 1 3,-2.7 3,-2.2 -2,-0.4 49,-0.1 -0.983 64.7 -3.2-149.2 127.7 0.5 29.2 14.7 16 16 A G T 3 S- 0 0 48 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.825 128.6 -57.9 63.2 29.1 3.0 28.3 17.5 17 17 A G T 3 S+ 0 0 62 1,-0.3 -1,-0.3 0, 0.0 2,-0.3 0.489 117.7 108.7 80.2 1.8 5.0 31.5 16.7 18 18 A Q E < -D 15 0B 65 -3,-2.2 -3,-2.7 18,-0.2 2,-0.4 -0.805 64.1-130.1-115.9 155.3 5.5 30.4 13.1 19 19 A L E +D 14 0B 125 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.874 34.6 159.3-105.9 130.8 4.1 31.7 9.8 20 20 A K E -D 13 0B 44 -7,-2.3 -7,-3.0 -2,-0.4 2,-0.3 -0.906 35.2-122.6-139.1 165.4 2.6 29.3 7.3 21 21 A E E -D 12 0B 127 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.898 32.5-179.4-107.3 148.3 0.2 29.3 4.3 22 22 A A E -D 11 0B 0 -11,-2.4 -11,-2.9 -2,-0.3 2,-0.5 -0.987 26.3-114.2-148.5 155.3 -2.9 27.2 4.3 23 23 A L E -Df 10 84B 6 60,-2.7 62,-3.0 -2,-0.3 2,-0.6 -0.782 23.4-128.9 -96.1 122.7 -5.8 26.3 2.1 24 24 A L E - f 0 85B 0 -15,-2.9 2,-0.6 -2,-0.5 62,-0.2 -0.652 35.2-174.8 -68.7 112.5 -9.4 27.3 3.0 25 25 A N > - 0 0 17 60,-2.9 3,-1.4 -2,-0.6 62,-0.3 -0.885 25.7-179.1-126.5 96.9 -11.2 24.0 2.6 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.2 99,-0.1 0.658 86.4 62.1 -67.9 -13.7 -14.9 23.8 3.0 27 27 A G T 3 S+ 0 0 15 81,-0.1 2,-0.5 96,-0.1 -1,-0.2 0.551 88.2 85.9 -82.8 -12.6 -14.7 20.0 2.3 28 28 A A < - 0 0 18 -3,-1.4 59,-3.0 57,-0.2 60,-0.2 -0.813 57.1-165.0 -96.8 124.6 -12.6 19.4 5.3 29 29 A D S S+ 0 0 52 -2,-0.5 59,-1.3 57,-0.2 2,-0.2 0.857 78.7 34.3 -63.2 -38.1 -14.2 18.7 8.7 30 30 A D S S- 0 0 56 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.669 83.8-108.9-121.0 170.0 -10.9 19.3 10.4 31 31 A T - 0 0 0 43,-0.4 45,-2.7 -2,-0.2 2,-0.5 -0.872 32.5-172.3-106.4 127.1 -7.7 21.4 10.1 32 32 A V E +gH 76 84B 8 52,-1.8 52,-2.9 -2,-0.5 2,-0.3 -0.974 9.0 168.0-129.2 122.1 -4.5 19.5 9.1 33 33 A L E -g 77 0B 0 43,-2.9 45,-2.1 -2,-0.5 2,-0.3 -0.886 18.0-150.5-123.5 161.1 -1.1 21.1 9.0 34 34 A E S S+ 0 0 64 -2,-0.3 49,-0.1 43,-0.2 43,-0.0 -0.893 73.0 24.1-125.7 162.4 2.5 19.8 8.7 35 35 A E S S+ 0 0 128 -2,-0.3 -1,-0.2 1,-0.1 42,-0.0 0.900 80.2 130.7 57.0 49.9 5.8 21.1 10.0 36 36 A V - 0 0 4 -3,-0.2 -18,-0.2 2,-0.0 -1,-0.1 0.641 50.3-148.1-108.7 -18.7 4.2 23.0 12.9 37 37 A N - 0 0 125 1,-0.1 -19,-0.0 2,-0.0 -3,-0.0 0.943 23.5-173.8 45.8 66.9 6.0 22.3 16.3 38 38 A L - 0 0 16 2,-0.1 -1,-0.1 1,-0.1 2,-0.1 -0.715 20.3-117.6 -90.8 143.3 3.1 22.6 18.7 39 39 A P + 0 0 111 0, 0.0 -1,-0.1 0, 0.0 -23,-0.0 -0.441 61.3 0.3 -77.8 150.4 3.7 22.4 22.5 40 40 A G S S- 0 0 63 -2,-0.1 -2,-0.1 19,-0.1 2,-0.0 -0.172 95.0 -2.5 88.2-164.3 2.4 19.8 25.0 41 41 A R + 0 0 217 18,-0.0 19,-0.4 1,-0.0 2,-0.3 -0.240 54.5 173.7 -70.9 156.4 0.3 16.7 25.0 42 42 A W - 0 0 91 17,-0.1 17,-0.2 -2,-0.0 15,-0.0 -0.918 21.3-133.5-152.6 163.6 -1.5 15.3 21.9 43 43 A K E -I 58 0B 117 15,-1.9 15,-3.3 -2,-0.3 13,-0.0 -0.963 28.6-106.7-122.6 143.9 -3.6 12.2 21.0 44 44 A P E +I 57 0B 95 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.375 40.7 178.8 -61.5 146.1 -3.3 10.0 18.0 45 45 A K E -I 56 0B 73 11,-2.1 11,-3.1 2,-0.0 2,-0.5 -0.986 20.6-148.2-144.9 144.9 -6.0 10.3 15.4 46 46 A L E -I 55 0B 117 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.966 19.4-171.8-108.4 132.9 -6.7 8.7 12.1 47 47 A I E -I 54 0B 18 7,-2.3 7,-2.8 -2,-0.5 2,-0.3 -0.935 17.3-129.8-124.1 146.7 -8.5 10.7 9.4 48 48 A G E +I 53 0B 49 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.738 27.5 173.1 -92.8 146.1 -9.9 9.7 6.0 49 49 A G E > -I 52 0B 18 3,-2.8 3,-1.1 -2,-0.3 102,-0.1 -0.735 51.3 -84.7-139.2 177.7 -9.1 11.6 2.8 50 50 A I T 3 S+ 0 0 41 1,-0.2 101,-0.2 -2,-0.2 3,-0.1 0.827 127.3 38.4 -61.4 -32.9 -9.8 10.9 -0.9 51 51 A G T 3 S- 0 0 23 99,-2.0 2,-0.3 101,-0.2 -1,-0.2 0.270 126.8 -65.9 -99.5 5.9 -6.8 8.7 -1.3 52 52 A G E < -I 49 0B 26 -3,-1.1 -3,-2.8 98,-0.6 2,-0.3 -0.963 69.1 -44.1 143.4-159.4 -6.8 6.8 2.0 53 53 A F E -I 48 0B 161 98,-0.3 2,-0.4 -2,-0.3 -5,-0.2 -0.830 41.7-154.7-116.2 147.5 -6.3 7.3 5.8 54 54 A V E -I 47 0B 13 -7,-2.8 -7,-2.3 -2,-0.3 2,-0.5 -0.984 12.6-136.1-123.8 133.8 -3.6 9.4 7.5 55 55 A K E +I 46 0B 146 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.766 37.6 168.9 -85.7 128.1 -2.2 9.1 11.1 56 56 A V E -I 45 0B 6 -11,-3.1 -11,-2.1 -2,-0.5 2,-0.5 -0.851 38.2-111.2-133.1 165.1 -2.0 12.5 12.7 57 57 A R E -IJ 44 77B 115 20,-2.5 20,-2.2 -2,-0.3 2,-0.7 -0.906 30.5-143.0 -93.1 131.2 -1.4 14.1 16.1 58 58 A Q E -IJ 43 76B 48 -15,-3.3 -15,-1.9 -2,-0.5 2,-0.5 -0.844 17.8-174.3 -97.4 117.5 -4.4 15.8 17.6 59 59 A Y E - J 0 75B 12 16,-2.6 16,-2.6 -2,-0.7 3,-0.3 -0.930 11.8-150.1-109.8 126.8 -3.7 19.0 19.5 60 60 A D E + 0 0 88 -2,-0.5 14,-0.2 -19,-0.4 13,-0.0 -0.686 67.5 12.7 -97.3 155.4 -6.6 20.7 21.3 61 61 A Q E S+ 0 0 163 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.895 78.3 169.2 50.9 52.5 -7.2 24.3 22.1 62 62 A V E - J 0 73B 14 11,-2.7 11,-1.8 -3,-0.3 2,-0.3 -0.811 32.7-129.5 -96.1 127.0 -4.5 25.6 19.8 63 63 A P E + J 0 72B 86 0, 0.0 -47,-0.6 0, 0.0 2,-0.3 -0.560 35.2 169.2 -71.2 139.3 -4.3 29.4 19.1 64 64 A I E -EJ 15 71B 3 7,-2.5 7,-2.8 -2,-0.3 2,-0.6 -0.995 26.9-148.4-150.1 137.7 -4.1 30.1 15.4 65 65 A E E -EJ 14 70B 56 -51,-2.5 -51,-2.1 -2,-0.3 2,-0.5 -0.959 16.7-167.9-113.4 120.0 -4.5 33.4 13.7 66 66 A I E > S-EJ 13 69B 0 3,-2.5 3,-1.5 -2,-0.6 -53,-0.2 -0.934 72.1 -23.0-117.2 115.1 -6.0 33.0 10.2 67 67 A C T 3 S- 0 0 55 -55,-2.3 -1,-0.2 -2,-0.5 -54,-0.1 0.905 130.0 -47.5 44.1 48.2 -5.8 36.0 7.9 68 68 A G T 3 S+ 0 0 58 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.592 114.2 116.6 79.8 8.5 -5.5 38.3 10.9 69 69 A H E < - 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